Gaussian 16 GINC-C5-88 YHASHIM Title Card Required ES64L-G16RevA.03 10-Dec-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 38 38 71 71 456 (5D, 7F) 6-311G(d,p) 108 108 C1[X(C14H19O5)] C1[X(C14H19O5)] RM062X 6-311G(d,p) FTS #p opt=(calcfc,ts,modredundant,noeigentest,maxstep=10,recalcfc=20)freq 6-311g(d,p) scrf=(smd,solvent=ch2cl2) m062x 248.1468000000001 1 1 AuxInfo=1/0/N:20,35,28,1,6,2,11,10,4,7,5,3,13,8,12,23,33,16,9/CRV:4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,16.1/rA:38C3C3C3C3C3C3CCOCC3OC3HHOHHHCHHO1HHHHCHHHHOHCHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s12;s16;s28;s28;s28;s6;s11;s11;s33;s35;s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 Output=YH-P04-J058-TS-cyclization_toMethyloxonium.log chk=YH-P04-J058-TS-cyclization_toMethyloxonium.chk nprocshared=8 mem=8GB #p opt=(calcfc,ts,modredundant,noeigentest,maxstep=10,recalcfc=20) fre 1/5=1,8=10,10=4,11=1,18=120,26=3,38=1,71=20/1,3 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=10,10=4,11=1,18=20,26=3,71=20/3(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=10,11=1,18=20,26=3,71=20/3(-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 33 34 35 36 37 38 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 12 1 1 1 1 16 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 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 0 1 1 1 1 0 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 -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 R34 R35 R36 R37 R38 R39 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 10 10 10 11 11 12 12 13 16 20 20 20 28 28 28 33 35 35 35 2 6 14 3 15 4 16 5 17 6 7 11 32 8 18 19 9 13 20 10 11 21 22 33 34 13 27 23 28 24 25 26 29 30 31 35 36 37 38 1.3524 1.4015 1.07 1.3986 1.07 1.4016 1.3013 1.4043 1.07 1.4014 1.5538 2.2942 1.07 1.5661 1.07 1.07 1.4403 1.54 1.54 1.4165 1.5279 1.07 1.07 1.2584 1.07 1.43 0.96 1.2584 1.43 1.07 1.07 1.07 1.07 1.07 1.07 1.43 1.07 1.07 1.07 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 1 5 5 11 5 5 5 8 8 18 7 7 7 9 9 13 8 9 9 9 11 11 21 6 6 6 10 10 33 13 8 8 12 3 8 8 8 24 24 25 16 16 16 29 29 30 11 33 33 33 36 36 37 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 11 11 11 12 13 13 13 16 20 20 20 20 20 20 28 28 28 28 28 28 33 35 35 35 35 35 35 6 14 14 3 15 15 4 16 16 5 17 17 6 7 7 5 11 32 11 32 32 8 18 19 18 19 19 9 13 20 13 20 20 10 11 21 22 21 22 22 10 33 34 33 34 34 27 12 23 23 28 24 25 26 25 26 26 29 30 31 30 31 31 35 36 37 38 37 38 38 118.4829 120.7848 120.7266 118.1246 120.9672 120.8996 117.5755 121.1974 121.1984 118.933 120.4979 120.5613 115.3883 116.7059 127.8978 109.4154 108.2632 108.4166 112.4344 108.4527 109.7828 117.8593 107.3149 106.8186 108.8779 105.2719 110.6219 117.2597 108.819 105.5987 107.4242 106.978 110.7143 117.5763 105.9172 110.2946 110.6547 107.9892 112.9197 109.0014 110.9743 109.4491 108.6051 110.2807 107.7833 109.7099 109.4712 120.0 120.0 120.0 120.0 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 120.0 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 6 6 14 14 2 2 2 14 14 14 1 1 15 15 2 2 16 16 2 4 3 3 17 17 4 4 4 7 7 7 4 4 4 6 6 6 1 1 1 5 5 5 32 32 32 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 9 21 21 21 22 22 22 6 10 34 27 27 3 3 3 11 11 11 1 1 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 5 5 6 6 6 6 6 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 10 10 10 11 11 11 12 12 16 16 16 33 33 33 2 2 2 2 6 6 6 6 6 6 3 3 3 3 4 4 4 4 16 16 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 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 11 11 11 33 33 33 13 13 28 28 28 35 35 35 3 15 3 15 5 11 32 5 11 32 4 16 4 16 5 17 5 17 28 28 6 7 6 7 1 11 32 1 11 32 8 18 19 8 18 19 10 33 34 10 33 34 10 33 34 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 33 34 6 33 34 6 33 34 35 35 35 8 23 29 30 31 36 37 38 21.5465 -159.5146 -159.3169 19.622 -51.0652 -173.9133 67.0394 129.7976 6.9496 -112.0978 10.3157 -171.6106 -168.6239 9.4498 -10.602 168.3875 171.3244 -9.6862 -179.0019 -0.9981 -20.3327 158.7217 160.6785 -20.2671 49.1193 169.451 -68.9628 -129.8102 -9.4785 112.1077 132.163 -104.5988 14.0628 -48.9196 74.3187 -167.0197 129.2537 7.3125 -112.4406 8.2589 -113.6823 126.5646 -112.5661 125.4926 5.7396 61.6254 -60.4798 -179.369 -60.8215 177.0733 58.184 -179.4554 58.4394 -60.4499 29.3424 152.1651 -88.9251 94.0853 -85.9147 -33.8028 146.1972 -150.2825 29.7175 57.3331 -62.6669 177.3331 -177.0442 62.9558 -57.0442 -60.2889 179.7111 59.7111 -101.4083 141.9847 21.295 58.8608 -179.6846 -59.9413 177.0129 -61.5324 58.2108 -62.3923 59.0623 178.8056 -178.9052 58.7382 -59.833 -150.0 30.0 -150.0 90.0 -30.0 90.0 -150.0 -30.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 475 A 456 A 760 475 1534.2216841023 38 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= 456 RedAO= T EigKep= 4.01D-04 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 Berny optimization. saddle point Step number 93 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00982 0.00108 0.00177 0.00364 0.00392 0.00564 0.00590 0.00927 0.01321 0.01515 0.01777 0.01846 0.02000 0.02079 0.02404 0.02477 0.02617 0.02775 0.03027 0.03465 0.03939 0.04134 0.04305 0.04373 0.04497 0.04532 0.04733 0.04958 0.05258 0.05775 0.06033 0.06926 0.06968 0.07648 0.07818 0.08564 0.08589 0.08660 0.08809 0.09152 0.09692 0.10109 0.10440 0.11091 0.11346 0.11732 0.12206 0.12380 0.12805 0.13104 0.13221 0.14048 0.14492 0.15060 0.15696 0.16224 0.17439 0.18302 0.18629 0.18952 0.19351 0.19725 0.20215 0.20460 0.21674 0.21955 0.22396 0.23526 0.23652 0.24360 0.26177 0.28985 0.31452 0.32059 0.32864 0.33504 0.35373 0.35476 0.36544 0.37687 0.38315 0.38453 0.38803 0.38875 0.38950 0.39052 0.39077 0.39209 0.39236 0.39303 0.39355 0.39407 0.39578 0.39639 0.40015 0.40135 0.40150 0.40206 0.41584 0.42726 0.44953 0.50883 0.53774 0.55063 0.55200 0.63530 0.86274 0.93334 5.339759017e-12 -1.20919808e-08 Linear search 1 2 0.00017459 0.00000004 0.00000003 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 R34 R35 R36 R37 R38 R39 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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 2.56924 2.69395 2.04799 2.68318 2.04612 2.64404 2.50557 2.62247 2.04572 2.67969 2.84659 3.88615 2.04761 2.90700 2.06568 2.06716 2.70278 2.89821 2.89038 2.64886 2.86736 2.07201 2.06050 2.46800 2.05245 2.51454 1.83761 2.27118 2.70336 2.06194 2.06422 2.06220 2.05311 2.06441 2.06305 2.73114 2.06094 2.05354 2.05566 2.10286 2.10280 2.07532 2.08227 2.13755 2.06336 2.10973 2.00905 2.16434 2.09124 2.11089 2.08101 2.08260 2.07566 2.12320 2.08255 1.74745 2.05684 1.62020 2.09175 1.64697 2.03369 1.90369 1.89015 1.91518 1.86180 1.85022 2.00251 1.90349 1.91332 1.87620 1.89705 1.86628 2.03233 1.92662 1.88279 1.96791 1.83667 1.96580 1.87661 1.82454 1.92047 1.53640 2.12095 2.00389 1.95636 1.87532 1.98819 2.13654 2.15734 2.07856 1.93133 1.89993 1.91815 1.90373 1.90879 1.90158 1.84203 1.92875 1.92996 1.91723 1.91711 1.92706 2.11327 1.90151 1.83374 1.94568 1.92400 1.93492 1.92148 -0.06647 3.07943 -3.13601 0.00988 0.18069 -1.54857 2.98107 -3.03183 1.52209 -0.23145 -0.05308 3.09933 3.08439 -0.04638 0.05700 -3.09433 -3.09641 0.03544 3.13148 0.00109 0.05820 3.13790 -3.07382 0.00587 -0.17493 1.62750 -2.96840 3.03030 -1.45045 0.23683 -2.87702 -0.69753 1.30858 0.20117 2.38066 -1.89641 3.09947 0.79517 -1.17407 0.99711 -1.30719 3.00675 -1.10138 2.87751 0.90826 0.71097 -1.39436 2.85091 -1.46268 2.71517 0.67726 2.82365 0.71832 -1.31960 0.50159 2.62189 -1.64711 2.41266 -0.77779 0.23156 -2.95890 -1.80291 1.28982 0.95792 -1.13400 3.06783 -3.12387 1.06739 -1.01396 -1.10328 3.08799 1.00664 -1.73526 2.54984 0.48033 0.67099 2.85347 -0.98066 2.69806 -1.40265 1.04641 -1.54577 0.63671 3.08577 1.87179 -0.26601 -2.73189 3.08403 -0.00804 3.13625 1.06446 -1.07464 1.26757 -2.95422 -0.87335 -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 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 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 0.00001 -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 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -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 -0.00001 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 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0.00003 -0.00004 -0.00001 0.00008 0.00004 0.00001 0.00012 0.00008 0.00005 -0.00006 -0.00002 -0.00009 -0.00004 0.00004 0.00004 -0.00001 -0.00001 0.00004 0.00009 0.00003 0.00003 0.00004 0.00003 -0.00009 -0.00006 -0.00001 -0.00009 -0.00006 -0.00000 0.00011 0.00008 0.00010 0.00010 0.00008 0.00010 -0.00008 -0.00007 -0.00008 -0.00007 -0.00006 -0.00008 -0.00011 -0.00010 -0.00011 -0.00002 -0.00006 -0.00002 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00001 -0.00012 -0.00010 -0.00007 -0.00053 -0.00049 -0.00055 -0.00052 -0.00060 -0.00057 -0.00008 -0.00008 -0.00008 -0.00009 -0.00009 -0.00009 -0.00004 -0.00004 -0.00004 0.00006 0.00006 0.00006 0.00009 0.00013 0.00009 0.00009 0.00012 0.00008 0.00010 0.00013 0.00010 -0.00005 -0.00008 -0.00004 0.00010 0.00007 -0.00014 -0.00014 -0.00014 0.00017 0.00016 0.00016 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00003 -0.00000 -0.00000 -0.00005 -0.00015 0.00000 0.00004 0.00000 0.00000 -0.00002 0.00003 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00004 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 0.00004 -0.00002 -0.00003 -0.00004 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00005 -0.00002 -0.00001 0.00002 -0.00004 0.00003 0.00003 0.00003 0.00002 -0.00003 0.00003 -0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00006 0.00003 0.00002 -0.00000 0.00002 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00003 -0.00000 -0.00004 -0.00000 0.00001 -0.00002 0.00010 -0.00007 -0.00003 0.00000 -0.00002 -0.00001 0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00004 -0.00001 0.00008 0.00004 0.00001 0.00012 0.00008 0.00005 -0.00006 -0.00002 -0.00009 -0.00004 0.00004 0.00004 -0.00001 -0.00001 0.00004 0.00009 0.00003 0.00003 0.00004 0.00003 -0.00009 -0.00006 -0.00001 -0.00009 -0.00006 -0.00000 0.00011 0.00008 0.00010 0.00010 0.00008 0.00010 -0.00008 -0.00007 -0.00008 -0.00007 -0.00006 -0.00008 -0.00011 -0.00010 -0.00011 -0.00002 -0.00006 -0.00002 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00001 -0.00012 -0.00010 -0.00007 -0.00053 -0.00049 -0.00055 -0.00052 -0.00060 -0.00057 -0.00008 -0.00008 -0.00008 -0.00009 -0.00009 -0.00009 -0.00004 -0.00004 -0.00004 0.00006 0.00006 0.00006 0.00009 0.00013 0.00009 0.00009 0.00012 0.00008 0.00010 0.00013 0.00010 -0.00005 -0.00008 -0.00004 0.00010 0.00007 -0.00014 -0.00014 -0.00014 0.00017 0.00016 0.00016 2.56922 2.69396 2.04799 2.68318 2.04612 2.64406 2.50557 2.62250 2.04571 2.67969 2.84654 3.88600 2.04761 2.90704 2.06569 2.06716 2.70276 2.89824 2.89038 2.64885 2.86736 2.07201 2.06050 2.46801 2.05245 2.51459 1.83761 2.27121 2.70336 2.06194 2.06423 2.06220 2.05311 2.06441 2.06305 2.73114 2.06094 2.05354 2.05566 2.10290 2.10279 2.07529 2.08223 2.13756 2.06338 2.10974 2.00905 2.16434 2.09126 2.11088 2.08100 2.08257 2.07571 2.12318 2.08253 1.74746 2.05680 1.62023 2.09178 1.64699 2.03371 1.90366 1.89019 1.91517 1.86177 1.85023 2.00252 1.90348 1.91327 1.87623 1.89707 1.86628 2.03235 1.92664 1.88278 1.96790 1.83668 1.96579 1.87662 1.82456 1.92050 1.53639 2.12091 2.00388 1.95637 1.87531 1.98829 2.13647 2.15732 2.07856 1.93132 1.89993 1.91817 1.90374 1.90879 1.90158 1.84204 1.92875 1.92996 1.91723 1.91711 1.92706 2.11329 1.90151 1.83374 1.94569 1.92399 1.93493 1.92147 -0.06647 3.07946 -3.13605 0.00988 0.18077 -1.54853 2.98108 -3.03171 1.52217 -0.23140 -0.05314 3.09932 3.08430 -0.04642 0.05704 -3.09429 -3.09642 0.03544 3.13152 0.00117 0.05823 3.13793 -3.07379 0.00590 -0.17502 1.62745 -2.96841 3.03022 -1.45050 0.23683 -2.87691 -0.69745 1.30868 0.20128 2.38074 -1.89632 3.09939 0.79511 -1.17416 0.99704 -1.30725 3.00667 -1.10149 2.87741 0.90815 0.71095 -1.39443 2.85089 -1.46266 2.71515 0.67727 2.82367 0.71829 -1.31958 0.50146 2.62179 -1.64718 2.41214 -0.77829 0.23100 -2.95942 -1.80350 1.28926 0.95784 -1.13408 3.06775 -3.12397 1.06730 -1.01406 -1.10332 3.08795 1.00659 -1.73520 2.54990 0.48039 0.67109 2.85360 -0.98056 2.69815 -1.40252 1.04650 -1.54567 0.63684 3.08586 1.87174 -0.26609 -2.73192 3.08413 -0.00797 3.13611 1.06432 -1.07478 1.26775 -2.95406 -0.87319 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001161 0.000175 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.043343e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 10 10 10 11 11 12 12 13 16 20 20 20 28 28 28 33 35 35 35 2 6 14 3 15 4 16 5 17 6 7 11 32 8 18 19 9 13 20 10 11 21 22 33 34 13 27 23 28 24 25 26 29 30 31 35 36 37 38 1.3596 1.4256 1.0838 1.4199 1.0828 1.3992 1.3259 1.3878 1.0825 1.418 1.5063 2.0565 1.0835 1.5383 1.0931 1.0939 1.4302 1.5337 1.5295 1.4017 1.5173 1.0965 1.0904 1.306 1.0861 1.3306 0.9724 1.2019 1.4306 1.0911 1.0923 1.0913 1.0865 1.0924 1.0917 1.4453 1.0906 1.0867 1.0878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 1 5 5 11 5 5 5 8 8 18 7 7 7 9 9 13 8 9 9 9 11 11 21 6 6 6 10 10 33 13 8 8 12 3 8 8 8 24 24 25 16 16 16 29 29 30 11 33 33 33 36 36 37 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 11 11 11 12 13 13 13 16 20 20 20 20 20 20 28 28 28 28 28 28 33 35 35 35 35 35 35 6 14 14 3 15 15 4 16 16 5 17 17 6 7 7 5 11 32 11 32 32 8 18 19 18 19 19 9 13 20 13 20 20 10 11 21 22 21 22 22 10 33 34 33 34 34 27 12 23 23 28 24 25 26 25 26 26 29 30 31 30 31 31 35 36 37 38 37 38 38 120.485 120.4818 118.907 119.3053 122.4725 118.2217 120.8789 115.1102 124.0078 119.8192 120.9452 119.2332 119.3243 118.9267 121.6506 119.3212 100.1214 117.8484 92.8308 119.8486 94.3642 116.5217 109.0735 108.2977 109.7317 106.6732 106.0097 114.7356 109.0618 109.6254 107.4981 108.6927 106.9301 116.4438 110.3872 107.8762 112.753 105.2337 112.632 107.5216 104.5386 110.0347 88.0291 121.5216 114.8143 112.0909 107.4481 113.9151 122.4148 123.6068 119.0926 110.6572 108.8582 109.9019 109.0757 109.3655 108.9524 105.5407 110.5091 110.5787 109.8491 109.8423 110.4126 121.0815 108.9487 105.0655 111.4793 110.2368 110.863 110.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 6 6 14 14 2 2 2 14 14 14 1 1 15 15 2 2 16 16 2 4 3 3 17 17 4 4 4 7 7 7 4 4 4 6 6 6 1 1 1 5 5 5 32 32 32 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 9 21 21 21 22 22 22 6 10 34 27 27 3 3 3 11 11 1 1 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 5 5 6 6 6 6 6 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 10 10 10 11 11 11 12 12 16 16 16 33 33 2 2 2 2 6 6 6 6 6 6 3 3 3 3 4 4 4 4 16 16 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 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 11 11 11 33 33 33 13 13 28 28 28 35 35 3 15 3 15 5 11 32 5 11 32 4 16 4 16 5 17 5 17 28 28 6 7 6 7 1 11 32 1 11 32 8 18 19 8 18 19 10 33 34 10 33 34 10 33 34 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 33 34 6 33 34 6 33 34 35 35 35 8 23 29 30 31 36 37 -3.8084 176.4382 -179.6802 0.5664 10.3528 -88.7265 170.8026 -173.711 87.2096 -13.2613 -3.0411 177.5788 176.7228 -2.6573 3.2656 -177.2921 -177.4115 2.0308 179.4204 0.0622 3.3347 179.7883 -176.1172 0.3364 -10.0229 93.2491 -170.077 173.6235 -83.1044 13.5694 -164.8413 -39.9657 74.976 11.5264 136.402 -108.6563 177.5866 45.5601 -67.2694 57.1303 -74.8962 172.2743 -63.1043 164.8692 52.0397 40.7356 -79.8911 163.3451 -83.8053 155.568 38.8043 161.7831 41.1565 -75.6073 28.7388 150.2233 -94.3725 138.2354 -44.5642 13.2673 -169.5323 -103.2989 73.9015 54.885 -64.9734 175.774 -178.9848 61.1568 -58.0957 -63.213 176.9286 57.676 -99.4232 146.0951 27.5207 38.4451 163.4917 -56.1875 154.5877 -80.3657 59.9551 -88.566 36.4805 176.8014 107.2457 -15.2411 -156.5256 176.7018 -0.4605 179.6941 60.989 -61.5725 72.6266 -169.2643 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 248.1468000000001 AuxInfo=1/0/N:20,35,28,1,6,2,11,10,4,7,5,3,13,8,12,23,33,16,9/CRV:4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,16.1/rA:38C3C3C3C3C3C3CCOCC3OC3HHOHHHCHHO1HHHHCHHHHOHCHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s12;s16;s28;s28;s28;s6;s11;s11;s33;s35;s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.352384 0.000000 2.359713 1.398602 0.000000 2.694294 2.394888 1.401607 0.000000 2.287702 2.737979 2.416850 1.404336 0.000000 1.401465 2.366597 2.719354 2.371389 1.401352 0.000000 3.645187 4.207299 3.786419 2.519475 1.553805 2.655766 0.000000 4.588568 5.360099 5.034424 3.785587 2.672353 3.320833 1.566145 0.000000 4.557015 5.604033 5.620492 4.585184 3.250913 3.304654 2.567773 1.440262 0.000000 4.119404 5.318933 5.619553 4.778693 3.384087 3.179154 2.895195 2.443335 1.416544 0.000000 3.040146 4.353931 4.942151 4.436729 3.111399 2.294169 3.363372 3.285154 2.351200 1.527883 0.000000 4.903998 5.513367 5.152089 4.192546 3.416671 3.544122 3.407576 2.572683 2.794615 3.994693 4.039527 0.000000 5.098989 5.680484 5.155806 3.929860 3.133240 3.741480 2.525955 1.540000 2.402976 3.679340 4.173211 1.430000 0.000000 1.070000 2.110708 3.322352 3.703248 3.158549 2.154388 4.313715 5.164224 4.892304 4.170546 2.954254 5.631631 5.843725 0.000000 2.112579 1.070000 2.153602 3.371495 3.803890 3.329896 5.251305 6.415383 6.593146 6.208441 5.135864 6.498894 6.735412 2.470496 0.000000 3.554342 2.352646 1.301300 2.355307 3.611771 3.982869 4.864078 6.118191 6.820026 6.898575 6.232711 6.046197 6.067043 4.444091 2.634650 0.000000 3.760396 3.368227 2.152124 1.070000 2.155255 3.339421 2.716817 3.944878 5.004857 5.375169 5.265775 4.411694 3.931343 4.754330 4.263699 2.631250 0.000000 3.748868 4.406760 4.187032 3.087114 2.132803 3.020802 1.070000 2.163820 2.831185 2.679630 3.301196 4.334619 3.449855 4.205241 5.375646 5.303038 3.362863 0.000000 4.346123 4.631019 3.898916 2.520459 2.126339 3.449701 1.070000 2.116721 3.411156 3.907906 4.424357 3.740819 2.667042 5.120670 5.659361 4.763663 2.272203 1.759621 0.000000 5.900522 6.634522 6.224978 4.898369 3.935287 4.739832 2.474167 1.540000 2.396098 3.187036 4.428834 3.813851 2.533951 6.404644 7.680077 7.241692 4.835305 2.655960 2.621532 0.000000 4.997487 6.256672 6.649681 5.845716 4.450451 4.142300 3.908630 3.268011 2.050105 1.070000 2.118755 4.708284 4.450187 4.889449 7.089622 7.937293 6.440768 3.608882 4.882054 3.719370 0.000000 4.123411 5.213850 5.436996 4.550159 3.249583 3.354544 2.533388 2.511074 2.054454 1.070000 2.180062 4.562043 3.970164 4.183839 6.099636 6.691770 5.071013 1.958168 3.485202 2.965297 1.742222 0.000000 6.089145 6.490419 5.740019 4.449358 3.961186 4.797139 3.210532 2.427572 3.511036 4.786731 5.395848 2.329803 1.258400 6.908262 7.541908 6.468615 4.142788 4.130480 2.920686 2.810904 5.522762 4.936262 0.000000 6.279489 6.822273 6.208395 4.823997 4.133470 5.172373 2.650020 2.148263 3.325698 4.123699 5.252504 4.174028 2.759072 6.892783 7.869288 7.086816 4.530256 2.932015 2.346912 1.070000 4.741503 3.780420 2.598077 0.000000 5.923587 6.727791 6.453318 5.199135 4.175802 4.914444 2.695903 2.148263 2.649728 2.952946 4.331850 4.642977 3.458197 6.285114 7.728060 7.524969 5.225632 2.432350 2.992366 1.070000 3.363549 2.463379 3.851621 1.747303 0.000000 6.676186 7.479806 7.103373 5.785909 4.776736 5.433467 3.421336 2.148263 2.602467 3.569130 4.868498 3.904702 2.754469 7.148315 8.530567 8.123398 5.729278 3.657858 3.591581 1.070000 3.870350 3.581895 2.931941 1.747303 1.747303 0.000000 5.243448 5.646832 5.134475 4.253695 3.776420 3.974615 3.939154 3.322510 3.729327 4.898958 4.834961 0.960000 1.970203 6.067618 6.594083 5.855423 4.355407 4.947459 4.079658 4.498751 5.651105 5.408558 2.441108 4.677785 5.389245 4.611413 0.000000 4.722039 3.665976 2.366250 2.742705 4.137719 4.848001 5.087841 6.293211 7.233470 7.519749 7.079977 6.197152 6.058418 5.683308 4.057618 1.430000 2.424781 5.639524 4.688068 7.251866 8.586642 7.264316 6.177334 6.898026 7.642461 8.116853 5.872113 0.000000 5.505417 4.371179 3.193333 3.715652 5.079999 5.672248 6.077105 7.199329 8.120434 8.459948 7.945382 6.827205 6.815112 6.451140 4.598331 2.051796 3.412780 6.677757 5.666332 8.188978 9.523268 8.263905 6.871799 7.815077 8.636326 9.010008 6.383498 1.070000 0.000000 5.164721 4.125987 2.868490 3.102872 4.486177 5.352592 5.232397 6.558874 7.583215 7.793518 7.483053 6.828511 6.488934 6.061602 4.485000 2.051796 2.624155 5.642619 4.726101 7.342863 8.855471 7.395787 6.534675 6.901074 7.640953 8.270368 6.578210 1.070000 1.747303 0.000000 4.701609 3.881556 2.501819 2.361349 3.666677 4.512878 4.469927 5.527613 6.544851 6.999755 6.682640 5.321891 5.142745 5.735429 4.497025 2.051796 1.813592 5.167299 3.990085 6.470457 8.066764 6.801822 5.173332 6.085827 6.967750 7.277083 4.953232 1.070000 1.747303 1.747303 0.000000 2.014076 2.680990 2.909840 2.683453 2.014423 1.070000 3.275733 3.664518 3.627288 3.796333 2.840733 3.082721 3.654045 2.793912 3.564327 4.012107 3.571432 3.867652 3.940261 5.182494 4.700584 4.172315 4.690143 5.589434 5.535657 5.753512 3.351286 4.823969 5.505520 5.510005 4.412893 0.000000 3.159739 4.494482 5.339441 5.060062 3.856137 2.961306 4.193975 4.359043 3.464011 2.291481 1.258400 5.283050 5.377160 2.650303 5.086428 6.616988 5.962084 3.866989 5.249041 5.345840 2.559035 2.614675 6.574017 6.161323 5.041102 5.839166 6.049431 7.612570 8.488025 7.942467 7.368132 3.642345 0.000000 3.644717 4.932160 5.535252 5.074020 3.784470 2.823910 4.090693 3.701467 2.556396 2.116115 1.070000 3.861861 4.299948 3.564959 5.672100 6.784607 5.896543 4.202137 5.112796 4.894754 2.399198 3.029250 5.556089 5.769486 4.935807 5.141628 4.654760 7.628990 8.418028 8.142251 7.177498 2.999409 1.907013 0.000000 4.562119 5.884155 6.759832 6.444416 5.195740 4.366137 5.294409 5.222844 4.111131 2.830283 2.329803 6.254444 6.322451 3.933983 6.402713 8.035281 7.305086 4.848416 6.352424 5.965506 2.512511 3.191338 7.511388 6.886407 5.521082 6.301793 7.094844 9.027051 9.913648 9.322926 8.768821 4.984577 1.430000 2.596803 0.000000 4.970995 6.289367 7.259178 7.052580 5.828532 4.816861 6.078003 5.909740 4.696486 3.581264 2.835803 6.568664 6.844629 4.285677 6.724050 8.508644 7.963984 5.749477 7.147285 6.755333 3.204431 4.124130 8.072849 7.703029 6.404976 7.004764 7.377069 9.563984 10.388433 9.948141 9.314523 5.257975 2.051796 2.723247 1.070000 0.000000 4.915616 6.159190 7.093000 6.854619 5.692108 4.949525 5.770944 5.889458 4.908093 3.531748 3.153728 7.149119 7.103732 4.161636 6.578550 8.338249 7.710754 5.161390 6.791936 6.509408 3.233272 3.603899 8.252700 7.379488 5.926430 6.925387 7.978644 9.367307 10.278333 9.568538 9.199798 5.686206 2.051796 3.597813 1.070000 1.747303 0.000000 5.160652 6.491137 7.204424 6.689431 5.352876 4.707089 5.159837 4.835441 3.631883 2.400518 2.477409 6.037198 5.987348 4.693777 7.125632 8.502246 7.450444 4.710625 6.195875 5.381856 1.733191 2.833269 7.129450 6.365381 4.904991 5.592640 6.940979 9.371376 10.289408 9.645059 9.008745 5.309222 2.051796 2.675669 1.070000 1.747303 1.747303 0.000000 C14H19O5(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 0 0 0 0 0 0 248.1468000000001 AuxInfo=1/0/N:20,35,28,1,6,2,11,10,4,7,5,3,13,8,12,23,33,16,9/CRV:4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,16.1/rA:38C3C3C3C3C3C3CCOCC3OC3HHOHHHCHHO1HHHHCHHHHOHCHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s12;s16;s28;s28;s28;s6;s11;s11;s33;s35;s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4366995 0.3004871 0.2020481 -19.72748 -19.67554 -19.65047 -19.64273 -19.64167 -10.71257 -10.68950 -10.64884 -10.63812 -10.63788 -10.60816 -10.60606 -10.59523 -10.59303 -10.58983 -10.58527 -10.57880 -10.57591 -10.53385 -1.27470 -1.23915 -1.21959 -1.17701 -1.13886 -1.03656 -0.94350 -0.91443 -0.90009 -0.86697 -0.84350 -0.82857 -0.80799 -0.76888 -0.73458 -0.71727 -0.69583 -0.67168 -0.65243 -0.63733 -0.61640 -0.61248 -0.60127 -0.59397 -0.59302 -0.58812 -0.57515 -0.56444 -0.55189 -0.54272 -0.53867 -0.52957 -0.51836 -0.50786 -0.50024 -0.48846 -0.48798 -0.48189 -0.47817 -0.47506 -0.45948 -0.45045 -0.44881 -0.43453 -0.41536 -0.40453 -0.38976 -0.38119 -0.36675 -0.33292 -0.32564 -0.31013 -0.11563 -0.01705 -0.01130 -0.00042 0.05374 0.07341 0.07816 0.08684 0.09040 0.10058 0.10687 0.11387 0.12033 0.12447 0.12789 0.13641 0.14118 0.14531 0.14970 0.15268 0.15702 0.16483 0.16967 0.17595 0.19296 0.19772 0.20726 0.21677 0.21949 0.23325 0.24092 0.25348 0.26355 0.26848 0.27784 0.29185 0.31214 0.31368 0.31689 0.32624 0.33057 0.34067 0.34450 0.35551 0.36491 0.36801 0.37991 0.39467 0.40120 0.40738 0.41382 0.42036 0.42764 0.42867 0.43953 0.44525 0.45384 0.46738 0.48267 0.48772 0.49533 0.50045 0.50493 0.51306 0.52814 0.53234 0.53879 0.54102 0.55444 0.55991 0.56850 0.57300 0.57700 0.58771 0.58950 0.59255 0.60548 0.60645 0.61090 0.61630 0.62096 0.62358 0.62595 0.63348 0.64267 0.64345 0.65071 0.65387 0.65413 0.66044 0.67186 0.67447 0.68150 0.68669 0.69053 0.70179 0.71772 0.72620 0.73369 0.74322 0.75135 0.76964 0.78235 0.78836 0.79312 0.79972 0.82155 0.82376 0.84732 0.85600 0.86500 0.88722 0.90180 0.90921 0.92110 0.92571 0.93686 0.95166 0.95653 0.96511 1.00678 1.02155 1.02191 1.03152 1.05620 1.05799 1.08533 1.09579 1.11399 1.12244 1.13611 1.14696 1.16681 1.17481 1.19620 1.22648 1.23043 1.23669 1.25356 1.26662 1.28860 1.29879 1.30966 1.33816 1.34878 1.36076 1.36984 1.38621 1.39978 1.40646 1.42166 1.42544 1.43279 1.44867 1.46602 1.46787 1.47312 1.48310 1.48917 1.49675 1.50533 1.50826 1.51330 1.51874 1.51980 1.53995 1.54030 1.54849 1.55597 1.56225 1.56859 1.57799 1.58447 1.59223 1.59655 1.61097 1.61395 1.62509 1.62925 1.63369 1.63764 1.64008 1.65515 1.66316 1.67867 1.68866 1.69498 1.70805 1.71513 1.72313 1.73923 1.74345 1.74885 1.75883 1.76831 1.77487 1.78296 1.78633 1.81241 1.82087 1.82571 1.84506 1.85559 1.86768 1.87462 1.88634 1.89865 1.91091 1.92885 1.94046 1.94885 1.96323 1.97234 1.98314 1.99508 2.00432 2.01506 2.02502 2.03447 2.04060 2.06571 2.07587 2.08838 2.10097 2.10856 2.12117 2.12903 2.14664 2.15198 2.16648 2.17779 2.18711 2.21753 2.21856 2.23399 2.25624 2.26983 2.27044 2.32059 2.32489 2.35097 2.37748 2.37932 2.39626 2.41861 2.44499 2.45269 2.46113 2.46925 2.47648 2.48163 2.49292 2.49668 2.51629 2.52934 2.53073 2.54710 2.55456 2.55809 2.55938 2.56246 2.57524 2.58027 2.58665 2.60830 2.62223 2.63650 2.64189 2.65424 2.66244 2.66979 2.68368 2.69278 2.70456 2.71466 2.72014 2.75388 2.77025 2.78974 2.80648 2.83139 2.84168 2.85417 2.85472 2.87461 2.88663 2.90298 2.91596 2.92202 2.93381 2.94929 2.96279 2.96872 2.98097 2.99393 3.01471 3.02815 3.04529 3.07783 3.10376 3.10647 3.12337 3.15461 3.16469 3.17183 3.19369 3.20189 3.21549 3.23014 3.25616 3.27179 3.28840 3.31279 3.32858 3.34224 3.36639 3.39770 3.40690 3.43129 3.44267 3.51011 3.52831 3.54928 3.58107 3.62476 3.65735 3.74401 3.78691 3.84697 3.85797 3.86292 3.86660 3.87937 3.87956 3.89722 3.93526 3.94465 3.95025 4.03227 4.03958 4.06808 4.09206 4.10064 4.11008 4.12537 4.14123 4.23257 4.25590 4.31888 4.34388 4.55247 4.94839 4.98269 5.01630 5.11479 5.13150 5.18908 5.23414 5.33313 5.35256 5.40983 5.58584 5.75361 5.78277 5.84587 5.89717 23.59161 23.66866 23.73949 23.88622 23.91102 23.94575 23.97917 23.98805 23.99963 24.00661 24.05089 24.11884 24.15596 24.26354 49.94207 49.96649 50.02635 50.05193 50.07098 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 33 34 35 36 37 38 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 C H H H H O H C H H H 0.000087 -0.102014 0.299827 -0.164058 0.039071 -0.336030 -0.323471 -0.039819 -0.404497 -0.107098 0.058448 -0.415923 0.482907 0.196333 0.194601 -0.296737 0.204458 0.247687 0.219798 -0.298375 0.196119 0.172365 -0.386105 0.158893 0.161577 0.166890 0.313756 -0.210948 0.190813 0.195619 0.170279 0.283184 -0.323556 0.160066 -0.183042 0.163906 0.168434 0.146556 1.00000 -5.4058 -5.0010 -2.4093 7.7484 -55.9176 -102.7979 -101.2473 -18.4985 -4.8588 -2.6996 30.7366 -16.1436 -14.5930 -18.4985 -4.8588 -2.6996 -91.5766 -100.5105 14.7680 13.2026 -19.6121 -24.9253 -4.5326 16.3654 3.7300 -3.1494 -2826.5182 -2605.6782 -492.0347 -378.5747 46.5592 -112.6627 19.9084 -15.6389 51.1147 -849.2664 -712.0926 -465.6905 -16.2863 -24.8747 -34.9087 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 0 0 0 0 0 0 248.1468000000001 AuxInfo=1/0/N:20,35,28,1,6,2,11,10,4,7,5,3,13,8,12,23,33,16,9/CRV:4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,16.1/rA:38C3C3C3C3C3C3CCOCC3OC3HHOHHHCHHO1HHHHCHHHHOHCHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s12;s16;s28;s28;s28;s6;s11;s11;s33;s35;s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.359581 0.000000 2.398807 1.419879 0.000000 2.804188 2.452125 1.399167 0.000000 2.454172 2.818849 2.411349 1.387753 0.000000 1.425575 2.418111 2.778999 2.421614 1.418031 0.000000 3.847770 4.324913 3.784267 2.493431 1.506348 2.553748 0.000000 4.379121 5.209462 4.988261 3.847415 2.589397 2.953601 1.538318 0.000000 4.127105 5.088598 5.113765 4.214883 2.956955 2.819909 2.500656 1.430248 0.000000 3.933229 4.648928 4.572136 3.800878 2.862205 2.845696 2.780676 2.407484 1.401718 0.000000 2.700313 3.391133 3.617083 3.286496 2.554974 2.056464 3.250668 3.293919 2.397704 1.517340 0.000000 4.728323 5.928992 6.222823 5.417553 4.041176 3.577513 3.586798 2.403604 2.525074 3.863428 4.307980 0.000000 4.556121 5.559281 5.569740 4.571880 3.253629 3.252935 2.501915 1.533668 2.390987 3.637260 4.194393 1.330640 0.000000 1.083751 2.125519 3.391246 3.887562 3.427901 2.168046 4.711242 4.988145 4.562255 4.474396 3.186140 4.856500 4.964407 0.000000 2.145125 1.082760 2.154632 3.415000 3.900306 3.417788 5.405873 6.273643 6.082150 5.589548 4.228670 6.852570 6.566955 2.490759 0.000000 3.564150 2.317723 1.325889 2.406414 3.649007 4.100154 4.899305 6.202600 6.351422 5.685149 4.731287 7.539205 6.838131 4.440900 2.507198 0.000000 3.886599 3.437178 2.165019 1.082546 2.136613 3.401216 2.671321 4.168496 4.727685 4.287341 4.057352 6.023743 5.017742 4.969886 4.309266 2.703038 0.000000 4.532459 4.797909 4.013327 2.654116 2.130759 3.336243 1.093111 2.167199 2.955821 2.864978 3.532908 4.487059 3.416943 5.464560 5.853569 4.948065 2.468077 0.000000 4.360752 4.768005 4.161389 2.873239 2.121401 3.172707 1.093892 2.128058 3.373008 3.851405 4.261468 3.805759 2.539453 5.215318 5.818921 5.196154 2.880617 1.746729 0.000000 5.872616 6.614420 6.215588 4.946776 3.877716 4.450228 2.507269 1.529523 2.405675 3.229069 4.477897 3.283646 2.461257 6.505640 7.689657 7.330294 4.989098 2.585642 2.832059 0.000000 4.723487 5.457323 5.473511 4.811374 3.940860 3.778401 3.834695 3.254033 2.027460 1.096461 2.092569 4.414135 4.416716 5.114540 6.311649 6.523194 5.276784 3.819533 4.892550 3.798211 0.000000 4.398158 4.859160 4.456070 3.509389 2.823295 3.300477 2.509299 2.533847 2.082296 1.090369 2.182782 4.513560 3.991612 5.121190 5.829374 5.441410 3.732753 2.182572 3.572681 3.046532 1.763805 0.000000 5.057621 5.929955 5.834747 4.810312 3.661351 3.865937 2.868008 2.402652 3.523267 4.670260 5.141810 2.232800 1.201859 5.515574 6.916242 7.030159 5.135607 3.777512 2.408850 3.037921 5.526849 4.867318 0.000000 6.355073 7.003538 6.480519 5.141772 4.197780 4.954634 2.711147 2.169680 3.357715 4.162633 5.294954 3.772129 2.723871 7.050007 8.085045 7.531644 5.030920 2.759681 2.613690 1.091131 4.826959 3.853482 2.847523 0.000000 6.137911 6.748156 6.227531 4.954025 4.065405 4.761957 2.767178 2.147724 2.651985 3.008748 4.392672 4.179218 3.416926 6.838317 7.810740 7.245940 4.877748 2.421401 3.295298 1.092341 3.446606 2.546209 4.042089 1.778436 0.000000 6.460634 7.343445 7.092501 5.888271 4.717222 5.046891 3.458750 2.160250 2.643042 3.662429 4.964258 3.101169 2.665868 6.956397 8.399877 8.259883 6.020641 3.640492 3.771434 1.091269 3.999551 3.705709 3.337925 1.780759 1.777183 0.000000 5.210968 6.422523 6.784018 6.034118 4.698318 4.191990 4.287512 3.233935 3.494200 4.819068 5.159840 0.972423 1.868733 5.240140 7.294126 8.089635 6.647669 5.243372 4.307512 4.012171 5.374010 5.456597 2.288616 4.320056 4.988949 3.769816 0.000000 4.773113 3.649010 2.376755 2.805471 4.191732 5.009720 5.123333 6.566659 6.892744 6.192418 5.518753 8.216222 7.339144 5.735677 3.937040 1.430555 2.509635 4.917069 5.311856 7.465494 7.039897 5.703957 7.434106 7.536080 7.267678 8.480468 8.795825 0.000000 5.570060 4.329857 3.234655 3.863720 5.243849 5.969656 6.209377 7.646201 7.929069 7.171003 6.419474 9.258682 8.406007 6.454425 4.373514 2.014874 3.590039 5.984819 6.383176 8.542645 7.967985 6.688760 8.485780 8.608334 8.315679 9.558463 9.824138 1.086459 0.000000 4.997707 4.019046 2.698348 2.789642 4.100700 5.028854 4.860976 6.259799 6.519522 5.687346 5.175760 8.120513 7.229469 5.998377 4.444234 2.082062 2.316951 4.451666 5.189954 7.021964 6.460159 5.072728 7.432112 7.149752 6.680735 8.041120 8.790244 1.092440 1.783206 0.000000 5.015554 4.016458 2.702969 2.797402 4.132615 5.100271 4.891321 6.403882 6.948521 6.435988 5.905155 8.043684 7.059370 6.012248 4.418375 2.082362 2.299810 4.729223 4.857924 7.238953 7.373943 5.914426 6.986290 7.158378 7.132918 8.281400 8.552095 1.091718 1.782539 1.793657 0.000000 2.156266 3.373254 3.850544 3.397206 2.171257 1.083548 2.781146 2.616711 2.378931 2.870249 2.396299 2.597249 2.563872 2.465479 4.289157 5.172716 4.293034 3.702523 3.336022 4.133602 3.697043 3.547177 3.325284 4.699508 4.622008 4.528447 3.197919 6.066626 7.039432 6.066365 6.092597 0.000000 2.941173 3.117262 3.210636 3.209593 3.038228 2.788356 3.958974 4.357770 3.605351 2.465784 1.306010 5.578470 5.355322 3.508879 3.782609 4.056191 3.905635 4.005322 4.943664 5.448165 2.855841 2.704351 6.203507 6.198433 5.189708 6.045721 6.410256 4.828110 5.608276 4.419174 5.422761 3.452720 0.000000 2.668661 3.618660 4.211516 4.082469 3.255066 2.292389 3.998268 3.780534 2.704705 2.205724 1.086110 4.163650 4.371805 2.764283 4.317433 5.346568 4.965676 4.454824 4.932524 5.035117 2.481940 3.113060 5.375586 5.896747 5.090318 5.343086 4.940029 6.305502 7.160894 6.071315 6.703682 2.306371 1.988016 0.000000 4.086160 3.947196 3.524105 3.319009 3.487758 3.779134 4.128052 4.732073 4.177323 2.865693 2.396522 6.422359 5.982834 4.819094 4.602903 4.073173 3.627522 3.784523 5.102363 5.522770 3.187250 2.547437 6.760173 6.198713 5.014024 6.235952 7.304980 4.433004 5.174759 3.736630 5.083988 4.515958 1.445257 3.299170 0.000000 4.941114 4.955562 4.602688 4.291597 4.274530 4.509091 4.656525 4.998812 4.271392 2.874371 2.782971 6.690785 6.342132 5.573873 5.598294 5.152957 4.525634 4.217708 5.689485 5.580110 2.829117 2.550694 7.219928 6.353646 4.934825 6.179160 7.622667 5.434230 6.143692 4.646349 6.074190 5.075649 2.074086 3.589458 1.090602 0.000000 4.393458 3.944946 3.490669 3.639929 4.132261 4.400229 4.957637 5.713158 5.207178 3.922571 3.229217 7.352878 6.901967 5.102943 4.383995 3.701014 3.904389 4.609629 5.849434 6.545579 4.217904 3.616512 7.613202 7.161817 6.037990 7.295684 8.200458 4.041236 4.597973 3.361177 4.872033 5.251398 2.021410 4.003770 1.086688 1.786111 0.000000 4.154216 3.977421 3.234553 2.672449 2.936218 3.621672 3.378735 4.203663 3.967505 2.812640 2.675955 6.158284 5.513518 5.045262 4.773117 3.814613 2.747781 2.874256 4.281207 4.894876 3.389183 2.169958 6.168392 5.437384 4.372304 5.732651 7.025545 3.930932 4.790803 3.166216 4.412198 4.395138 2.103195 3.726469 1.087806 1.793808 1.782251 0.000000 C14H19O5(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 0 0 0 0 0 0 248.1468000000001 AuxInfo=1/0/N:20,35,28,1,6,2,11,10,4,7,5,3,13,8,12,23,33,16,9/CRV:4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,16.1/rA:38C3C3C3C3C3C3CCOCC3OC3HHOHHHCHHO1HHHHCHHHHOHCHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s12;s16;s28;s28;s28;s6;s11;s11;s33;s35;s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6525863 0.2682918 0.2481088 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= 475 475 475 475 475 MxSgAt= 38 MxSgA2= 38. 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= 456 RedAO= T EigKep= 1.97D-04 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 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= 475 475 475 475 475 MxSgAt= 38 MxSgA2= 38. 1 Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11507 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1073741824 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= 760000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 111 vectors produced by pass 0 Test12= 2.73D-14 1.00D-09 XBig12= 1.17D-01 1.00D-01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 2.73D-14 1.00D-09 XBig12= 2.85D-02 4.58D-02. 111 vectors produced by pass 2 Test12= 2.73D-14 1.00D-09 XBig12= 7.56D-04 2.91D-03. 111 vectors produced by pass 3 Test12= 2.73D-14 1.00D-09 XBig12= 9.06D-06 3.12D-04. 111 vectors produced by pass 4 Test12= 2.73D-14 1.00D-09 XBig12= 6.00D-08 2.27D-05. 111 vectors produced by pass 5 Test12= 2.73D-14 1.00D-09 XBig12= 2.10D-10 8.52D-07. 79 vectors produced by pass 6 Test12= 2.73D-14 1.00D-09 XBig12= 6.54D-13 4.67D-08. 17 vectors produced by pass 7 Test12= 2.73D-14 1.00D-09 XBig12= 1.94D-15 3.90D-09. InvSVY: IOpt=1 It= 1 EMax= 4.56D-16 Solved reduced A of dimension 762 with 117 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 285.212 -21.654 200.186 1.375 -12.813 160.597 -2.12681022e+00 -1.96752924e+00 -9.47891454e-01 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 33 34 35 36 37 38 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 6 1 1 1 1 8 1 6 1 1 1 -0.007211077 -0.051068098 -0.023820140 0.009952341 -0.010777097 -0.027798212 -0.007069767 -0.003146831 0.035973845 0.020751153 0.038128500 -0.005984046 -0.071520238 0.027024040 0.055181697 0.062083299 0.089980281 -0.053643694 0.039089875 -0.036772921 0.025544077 0.014492529 0.008294976 -0.014996806 -0.007888447 0.000668700 0.013538822 -0.017529439 -0.032194517 0.041158054 -0.023597178 0.020777268 0.085207060 -0.039671683 0.040934083 -0.041126618 -0.016665640 0.000295674 0.084166923 0.017262759 -0.010403162 -0.007108078 -0.009326471 -0.004556312 -0.009378699 0.006108566 -0.008607772 -0.015129578 -0.007677095 0.009697657 -0.003850915 -0.004970844 0.003610811 -0.013880349 -0.013729145 0.003083059 0.004273431 0.005068174 -0.020115238 0.009667891 0.008717744 0.011564765 0.004247431 -0.010703284 0.003534745 -0.012189959 0.048119407 -0.033975234 -0.068753939 -0.012346593 0.003021586 0.006968309 -0.001197071 0.003052457 -0.014605902 0.009266513 0.008485180 0.006631808 -0.005170685 0.002919631 0.012670202 0.002956848 0.005103363 0.001886539 0.001659362 -0.013934304 0.001010658 -0.011891304 0.004953920 -0.007728831 0.003089497 0.002973257 0.011801459 0.021757295 -0.001219074 0.013086721 -0.024386333 -0.043104344 -0.116920175 0.010883622 -0.015495653 0.028975954 0.001019504 -0.004554196 0.007213829 0.014695671 -0.007245255 -0.000313930 -0.008663063 -0.002213373 -0.009887925 0.004241199 0.011279429 -0.002086912 0.116920175 0.028097564 (Enter /share/apps/g16/l716.exe) Closed 1 1 1 -920.711317435741 -920.711318983598 -0.000001547857 -920.711319070568 -0.000000086970 -920.711319073324 -0.000000002756 -920.711319075074 -0.000000001750 -920.711319075230 -0.000000000156 -920.711319075271 -0.000000000041 -920.711319075 7 9.173952534115e+02 -5.328759413642e+03 1.891360538254e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1073281947 LenY= 1073055847 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) PT128761.100S 2021-12-10T15:02:08.000 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 28 33 35 C C C C C C C C O C C O C O C O C O C 0.196419 0.092587 0.299827 0.040400 0.039071 -0.052846 0.144014 -0.039819 -0.404497 0.261386 0.218514 -0.102166 0.482907 -0.296737 0.188985 -0.386105 0.345764 -0.323556 0.295854 1.00000 -19.71519 -19.69053 -19.68430 -19.65989 -19.63091 -10.69520 -10.69047 -10.65635 -10.64082 -10.62884 -10.61299 -10.61036 -10.60149 -10.58511 -10.58125 -10.57281 -10.57063 -10.56955 -10.54520 -1.26194 -1.25887 -1.23631 -1.20191 -1.16293 -1.00706 -0.94395 -0.91656 -0.89216 -0.87370 -0.84130 -0.82305 -0.80535 -0.77783 -0.72003 -0.71821 -0.70154 -0.67810 -0.65114 -0.63521 -0.62106 -0.61053 -0.60735 -0.59880 -0.59110 -0.59019 -0.57383 -0.56413 -0.55701 -0.54651 -0.53809 -0.52321 -0.50857 -0.50511 -0.50031 -0.49511 -0.49080 -0.47971 -0.46885 -0.46191 -0.45614 -0.45399 -0.44905 -0.44447 -0.41940 -0.41649 -0.41191 -0.40268 -0.38122 -0.35651 -0.34001 -0.31828 -0.07222 -0.00898 0.03063 0.03966 0.05454 0.06384 0.07284 0.08388 0.08724 0.10273 0.10492 0.10792 0.11538 0.12514 0.13090 0.13948 0.14365 0.14759 0.15510 0.15831 0.16328 0.16384 0.17363 0.17589 0.18175 0.18716 0.20782 0.21854 0.22136 0.23111 0.25572 0.26043 0.27222 0.28319 0.28625 0.29528 0.29661 0.30958 0.32476 0.33898 0.34865 0.35370 0.35853 0.36504 0.37981 0.38478 0.39383 0.39766 0.40420 0.41530 0.41649 0.42728 0.42764 0.43476 0.44300 0.45596 0.46707 0.47594 0.48214 0.48577 0.49174 0.49937 0.50584 0.51581 0.52236 0.53173 0.54097 0.54954 0.55477 0.56558 0.56894 0.57602 0.58999 0.59267 0.59749 0.60027 0.60114 0.60737 0.61451 0.62354 0.62499 0.63480 0.63731 0.64403 0.64825 0.65579 0.66339 0.66617 0.66853 0.67220 0.67300 0.68755 0.69151 0.69990 0.70325 0.71208 0.71971 0.73392 0.75007 0.75377 0.76872 0.77474 0.79531 0.80688 0.81479 0.83227 0.83859 0.85503 0.85924 0.88031 0.88584 0.88838 0.91306 0.92084 0.94990 0.95397 0.96905 0.97678 0.98805 1.00609 1.01121 1.01997 1.02959 1.05368 1.06964 1.07867 1.08478 1.10365 1.12243 1.13965 1.15232 1.15639 1.15894 1.18596 1.20094 1.22144 1.22439 1.25042 1.26030 1.27797 1.28669 1.29734 1.31092 1.32420 1.35138 1.37098 1.38001 1.38901 1.39378 1.40286 1.42458 1.43502 1.44460 1.45238 1.45688 1.47132 1.47324 1.47923 1.48138 1.49104 1.49716 1.50173 1.51631 1.52134 1.52797 1.53754 1.54857 1.55319 1.56658 1.57196 1.57488 1.58553 1.59389 1.61262 1.61305 1.62243 1.63319 1.63527 1.64271 1.65041 1.65795 1.66412 1.67715 1.68311 1.70233 1.70338 1.70901 1.71526 1.71950 1.73088 1.73891 1.75431 1.75559 1.77147 1.77991 1.79053 1.79522 1.80377 1.80598 1.81468 1.82954 1.84219 1.85376 1.85955 1.88600 1.90091 1.90994 1.91963 1.92824 1.95763 1.96173 1.96731 1.97200 1.98787 1.99191 1.99398 2.00127 2.01111 2.03569 2.04541 2.04835 2.05629 2.08915 2.10214 2.10566 2.11025 2.12455 2.14201 2.15741 2.17037 2.18647 2.19306 2.19820 2.22706 2.24139 2.24501 2.25757 2.30705 2.31572 2.33329 2.36329 2.37593 2.37842 2.39880 2.41339 2.42917 2.43434 2.44059 2.45377 2.47263 2.48500 2.49718 2.50411 2.50627 2.51759 2.52610 2.53227 2.54762 2.54973 2.55430 2.57502 2.58819 2.60286 2.60739 2.61561 2.62799 2.64228 2.64940 2.65047 2.67161 2.69127 2.71198 2.74099 2.75381 2.76741 2.77449 2.79386 2.80120 2.82982 2.83358 2.84227 2.85708 2.86198 2.87314 2.89194 2.90636 2.91669 2.93765 2.95022 2.95231 2.97487 2.98834 3.02317 3.03808 3.05447 3.06009 3.07115 3.08419 3.09004 3.09793 3.11986 3.13803 3.15185 3.16804 3.19667 3.20371 3.22181 3.23242 3.26987 3.27996 3.29576 3.29953 3.31384 3.36540 3.37785 3.39520 3.41646 3.44173 3.44522 3.49545 3.51424 3.57099 3.58611 3.64391 3.64831 3.69549 3.71732 3.77259 3.79746 3.80390 3.80598 3.81541 3.82566 3.84051 3.84580 3.86005 3.95027 3.95697 4.01881 4.08295 4.09360 4.09648 4.13158 4.14107 4.14574 4.18454 4.22359 4.22939 4.29988 4.43839 4.79632 4.96930 4.99291 5.04313 5.08103 5.14097 5.21340 5.27780 5.30009 5.37004 5.44196 5.60873 5.75728 5.83851 5.85133 5.93464 23.61270 23.78471 23.80895 23.84042 23.91349 23.93188 23.93873 23.94663 24.00033 24.00544 24.01414 24.10442 24.17120 24.24838 49.95197 49.97848 50.01559 50.06513 50.12345 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 33 34 35 36 37 38 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 C H H H H O H C H H H 0.006481 -0.128500 0.250402 -0.162836 0.014621 -0.387801 -0.259654 -0.107376 -0.379485 -0.111995 0.102845 -0.347659 0.466883 0.181032 0.178712 -0.344793 0.196455 0.211433 0.233996 -0.309257 0.229752 0.197246 -0.387152 0.168566 0.167722 0.169982 0.310448 -0.232236 0.182475 0.168268 0.175075 0.229534 -0.270000 0.252497 -0.235149 0.193207 0.194875 0.181383 1.00000 -1.60774933e+00 -1.76982613e+00 -1.03691890e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0865 -4.4984 -2.6356 6.6243 -85.5184 -100.8477 -87.0318 -3.3454 11.1438 2.9626 5.6142 -9.7151 4.1009 -3.3454 11.1438 2.9626 -25.8081 -65.4547 20.6809 -24.8570 17.6703 -23.0174 -3.3162 5.5482 -11.9989 19.1564 -3373.9724 -1171.4173 -842.6813 -6.6954 274.1610 -33.0485 11.8794 45.8884 -1.1572 -856.6901 -637.9085 -337.1622 32.1375 71.3793 10.6280 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -920.7113191 7.937E-9 5.7E-6 6.4181054,-2.562039,-3.8560664,2.6430812,8.9789117,-0.4545658 C01 [X(C14H19O5)] -0.747494 0.0379598 -2.4964285 -0.000008576 0.000003718 -0.000001137 0.000004008 -0.000003602 -0.000001477 0.000007298 -0.000000898 -0.000007024 -0.000004861 -0.000007134 -0.000005790 0.000000241 0.000015108 0.000003013 -0.000002420 0.000004717 0.000005483 -0.000002545 -0.000008476 -0.000001577 -0.000005982 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0.000010559 0.000009508 0.000002653 -0.000000594 0.000009640 0.000000093 -0.000000071 0.000010334 0.000000923 -0.000001578 0.000005123 0.000000530 -0.000000293 248.1468000000001 AuxInfo=1/0/N:20,35,28,1,6,2,11,10,4,7,5,3,13,8,12,23,33,16,9/CRV:4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,16.1/rA:38C3C3C3C3C3C3CCOCC3OC3HHOHHHCHHO1HHHHCHHHHOHCHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s12;s16;s28;s28;s28;s6;s11;s11;s33;s35;s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-C5-88 YHASHIM Title Card Required ES64L-G16RevA.03 108 C1[X(C14H19O5)] 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 0 0 0 0 0 0 248.1468000000001 AuxInfo=1/0/N:20,35,28,1,6,2,11,10,4,7,5,3,13,8,12,23,33,16,9/CRV:4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,16.1/rA:38C3C3C3C3C3C3CCOCC3OC3HHOHHHCHHO1HHHHCHHHHOHCHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s12;s16;s28;s28;s28;s6;s11;s11;s33;s35;s35;s35;/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 33 34 35 36 37 38 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 12 1 1 1 1 16 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 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 0 1 1 1 1 0 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /share/apps/g16/l101.exe) Structure from the checkpoint file: "YH-P04-J058-TS-cyclization_toMethyloxonium.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 R34 R35 R36 R37 R38 R39 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 10 10 10 11 11 12 12 13 16 20 20 20 28 28 28 33 35 35 35 2 6 14 3 15 4 16 5 17 6 7 11 32 8 18 19 9 13 20 10 11 21 22 33 34 13 27 23 28 24 25 26 29 30 31 35 36 37 38 1.3596 1.4256 1.0838 1.4199 1.0828 1.3992 1.3259 1.3878 1.0825 1.418 1.5063 2.0565 1.0835 1.5383 1.0931 1.0939 1.4302 1.5337 1.5295 1.4017 1.5173 1.0965 1.0904 1.306 1.0861 1.3306 0.9724 1.2019 1.4306 1.0911 1.0923 1.0913 1.0865 1.0924 1.0917 1.4453 1.0906 1.0867 1.0878 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 1 5 5 11 5 5 5 8 8 18 7 7 7 9 9 13 8 9 9 9 11 11 21 6 6 6 10 10 33 13 8 8 12 3 8 8 8 24 24 25 16 16 16 29 29 30 11 33 33 33 36 36 37 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 11 11 11 12 13 13 13 16 20 20 20 20 20 20 28 28 28 28 28 28 33 35 35 35 35 35 35 6 14 14 3 15 15 4 16 16 5 17 17 6 7 7 5 11 32 11 32 32 8 18 19 18 19 19 9 13 20 13 20 20 10 11 21 22 21 22 22 10 33 34 33 34 34 27 12 23 23 28 24 25 26 25 26 26 29 30 31 30 31 31 35 36 37 38 37 38 38 120.485 120.4818 118.907 119.3053 122.4725 118.2217 120.8789 115.1102 124.0078 119.8192 120.9452 119.2332 119.3243 118.9267 121.6506 119.3212 100.1214 117.8484 92.8308 119.8486 94.3642 116.5217 109.0735 108.2977 109.7317 106.6732 106.0097 114.7356 109.0618 109.6254 107.4981 108.6927 106.9301 116.4438 110.3872 107.8762 112.753 105.2337 112.632 107.5216 104.5386 110.0347 88.0291 121.5216 114.8143 112.0909 107.4481 113.9151 122.4148 123.6068 119.0926 110.6572 108.8582 109.9019 109.0757 109.3655 108.9524 105.5407 110.5091 110.5787 109.8491 109.8423 110.4126 121.0815 108.9487 105.0655 111.4793 110.2368 110.863 110.0928 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 6 6 14 14 2 2 2 14 14 14 1 1 15 15 2 2 16 16 2 4 3 3 17 17 4 4 4 7 7 7 4 4 4 6 6 6 1 1 1 5 5 5 32 32 32 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 9 21 21 21 22 22 22 6 10 34 27 27 3 3 3 11 11 11 1 1 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 5 5 6 6 6 6 6 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 10 10 10 11 11 11 12 12 16 16 16 33 33 33 2 2 2 2 6 6 6 6 6 6 3 3 3 3 4 4 4 4 16 16 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 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 11 11 11 33 33 33 13 13 28 28 28 35 35 35 3 15 3 15 5 11 32 5 11 32 4 16 4 16 5 17 5 17 28 28 6 7 6 7 1 11 32 1 11 32 8 18 19 8 18 19 10 33 34 10 33 34 10 33 34 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 33 34 6 33 34 6 33 34 35 35 35 8 23 29 30 31 36 37 38 -3.8084 176.4382 -179.6802 0.5664 10.3528 -88.7265 170.8026 -173.711 87.2096 -13.2613 -3.0411 177.5788 176.7228 -2.6573 3.2656 -177.2921 -177.4115 2.0308 179.4204 0.0622 3.3347 179.7883 -176.1172 0.3364 -10.0229 93.2491 -170.077 173.6235 -83.1044 13.5694 -164.8413 -39.9657 74.976 11.5264 136.402 -108.6563 177.5866 45.5601 -67.2694 57.1303 -74.8962 172.2743 -63.1043 164.8692 52.0397 40.7356 -79.8911 163.3451 -83.8053 155.568 38.8043 161.7831 41.1565 -75.6073 28.7388 150.2233 -94.3725 138.2354 -44.5642 13.2673 -169.5323 -103.2989 73.9015 54.885 -64.9734 175.774 -178.9848 61.1568 -58.0957 -63.213 176.9286 57.676 -99.4232 146.0951 27.5207 38.4451 163.4917 -56.1875 154.5877 -80.3657 59.9551 -88.566 36.4805 176.8014 107.2457 -15.2411 -156.5256 176.7018 -0.4605 179.6941 60.989 -61.5725 72.6266 -169.2643 -50.0393 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00947 0.00146 0.00218 0.00306 0.00396 0.00486 0.00510 0.00717 0.01165 0.01609 0.01782 0.01854 0.01986 0.02062 0.02071 0.02239 0.02382 0.02521 0.02796 0.03248 0.03435 0.03733 0.04094 0.04305 0.04428 0.04447 0.04777 0.05066 0.05148 0.05650 0.06099 0.06808 0.07327 0.07841 0.08184 0.08372 0.08425 0.08530 0.08583 0.09095 0.09638 0.10311 0.10674 0.10882 0.11396 0.11968 0.12275 0.12398 0.13130 0.13216 0.13454 0.14481 0.14725 0.15876 0.15962 0.16590 0.17396 0.18458 0.18984 0.19011 0.19298 0.19529 0.19980 0.20326 0.22609 0.23488 0.23699 0.24507 0.25381 0.26908 0.29013 0.29276 0.30406 0.31151 0.33173 0.33233 0.33684 0.34138 0.34266 0.34426 0.34554 0.34566 0.34650 0.34789 0.34830 0.34998 0.35165 0.35437 0.35723 0.35978 0.36414 0.36552 0.36636 0.36764 0.36949 0.37126 0.37572 0.37791 0.40284 0.42652 0.43250 0.44908 0.44970 0.50979 0.54669 0.59173 0.64062 0.92258 R12 D78 D87 D81 A43 1 0.67032 0.20746 -0.19784 0.18851 -0.17316 D84 D10 D30 D7 A19 Angle between quadratic step and forces= 79.15 degrees. 1 2 0.00017368 0.00000004 0.00000003 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 R34 R35 R36 R37 R38 R39 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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 2.56924 2.69395 2.04799 2.68318 2.04612 2.64404 2.50557 2.62247 2.04572 2.67969 2.84659 3.88615 2.04761 2.90700 2.06568 2.06716 2.70278 2.89821 2.89038 2.64886 2.86736 2.07201 2.06050 2.46800 2.05245 2.51454 1.83761 2.27118 2.70336 2.06194 2.06422 2.06220 2.05311 2.06441 2.06305 2.73114 2.06094 2.05354 2.05566 2.10286 2.10280 2.07532 2.08227 2.13755 2.06336 2.10973 2.00905 2.16434 2.09124 2.11089 2.08101 2.08260 2.07566 2.12320 2.08255 1.74745 2.05684 1.62020 2.09175 1.64697 2.03369 1.90369 1.89015 1.91518 1.86180 1.85022 2.00251 1.90349 1.91332 1.87620 1.89705 1.86628 2.03233 1.92662 1.88279 1.96791 1.83667 1.96580 1.87661 1.82454 1.92047 1.53640 2.12095 2.00389 1.95636 1.87532 1.98819 2.13654 2.15734 2.07856 1.93133 1.89993 1.91815 1.90373 1.90879 1.90158 1.84203 1.92875 1.92996 1.91723 1.91711 1.92706 2.11327 1.90151 1.83374 1.94568 1.92400 1.93492 1.92148 -0.06647 3.07943 -3.13601 0.00988 0.18069 -1.54857 2.98107 -3.03183 1.52209 -0.23145 -0.05308 3.09933 3.08439 -0.04638 0.05700 -3.09433 -3.09641 0.03544 3.13148 0.00109 0.05820 3.13790 -3.07382 0.00587 -0.17493 1.62750 -2.96840 3.03030 -1.45045 0.23683 -2.87702 -0.69753 1.30858 0.20117 2.38066 -1.89641 3.09947 0.79517 -1.17407 0.99711 -1.30719 3.00675 -1.10138 2.87751 0.90826 0.71097 -1.39436 2.85091 -1.46268 2.71517 0.67726 2.82365 0.71832 -1.31960 0.50159 2.62189 -1.64711 2.41266 -0.77779 0.23156 -2.95890 -1.80291 1.28982 0.95792 -1.13400 3.06783 -3.12387 1.06739 -1.01396 -1.10328 3.08799 1.00664 -1.73526 2.54984 0.48033 0.67099 2.85347 -0.98066 2.69806 -1.40265 1.04641 -1.54577 0.63671 3.08577 1.87179 -0.26601 -2.73189 3.08403 -0.00804 3.13625 1.06446 -1.07464 1.26757 -2.95422 -0.87335 -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 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 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 0.00001 -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 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -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 -0.00001 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 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-0.00000 0.00001 0.00003 -0.00000 -0.00000 -0.00002 -0.00001 0.00000 -0.00000 0.00004 -0.00003 -0.00004 0.00001 0.00002 -0.00001 0.00008 -0.00006 -0.00002 0.00000 -0.00001 -0.00000 0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00007 -0.00005 0.00001 -0.00004 -0.00008 -0.00003 0.00002 -0.00002 0.00003 0.00003 0.00007 -0.00002 0.00002 -0.00005 -0.00003 -0.00010 -0.00008 -0.00007 -0.00003 0.00002 0.00005 0.00000 0.00003 0.00003 0.00005 0.00002 -0.00000 0.00002 -0.00001 -0.00001 -0.00003 -0.00002 0.00002 0.00000 0.00001 -0.00004 -0.00003 -0.00004 -0.00005 -0.00003 -0.00004 -0.00007 -0.00006 -0.00007 0.00001 -0.00003 0.00001 0.00004 -0.00000 0.00003 0.00005 0.00001 0.00004 -0.00006 -0.00004 -0.00002 -0.00053 -0.00049 -0.00055 -0.00052 -0.00059 -0.00055 -0.00006 -0.00005 -0.00006 -0.00007 -0.00006 -0.00007 -0.00002 -0.00002 -0.00002 0.00003 0.00004 0.00004 0.00006 0.00009 0.00009 0.00006 0.00009 0.00009 0.00005 0.00008 0.00008 -0.00008 -0.00009 -0.00009 0.00009 0.00006 -0.00001 -0.00002 -0.00001 0.00006 0.00005 0.00004 2.56923 2.69394 2.04799 2.68318 2.04612 2.64405 2.50557 2.62250 2.04572 2.67968 2.84655 3.88616 2.04761 2.90703 2.06568 2.06716 2.70277 2.89823 2.89038 2.64885 2.86735 2.07202 2.06050 2.46799 2.05245 2.51457 1.83761 2.27120 2.70335 2.06194 2.06423 2.06220 2.05311 2.06441 2.06305 2.73114 2.06094 2.05354 2.05566 2.10290 2.10279 2.07530 2.08225 2.13755 2.06338 2.10974 2.00905 2.16434 2.09126 2.11089 2.08100 2.08258 2.07569 2.12319 2.08254 1.74745 2.05682 1.62023 2.09178 1.64693 2.03371 1.90366 1.89018 1.91517 1.86178 1.85022 2.00252 1.90348 1.91328 1.87623 1.89706 1.86628 2.03234 1.92665 1.88279 1.96791 1.83666 1.96579 1.87661 1.82454 1.92051 1.53636 2.12092 2.00390 1.95638 1.87531 1.98827 2.13648 2.15733 2.07856 1.93132 1.89993 1.91817 1.90373 1.90879 1.90158 1.84204 1.92876 1.92996 1.91722 1.91711 1.92706 2.11326 1.90152 1.83374 1.94567 1.92399 1.93494 1.92148 -0.06646 3.07950 -3.13606 0.00989 0.18065 -1.54865 2.98104 -3.03181 1.52208 -0.23142 -0.05305 3.09941 3.08437 -0.04636 0.05695 -3.09437 -3.09651 0.03536 3.13141 0.00106 0.05822 3.13794 -3.07382 0.00590 -0.17490 1.62755 -2.96838 3.03030 -1.45043 0.23682 -2.87704 -0.69756 1.30856 0.20119 2.38066 -1.89641 3.09943 0.79515 -1.17411 0.99707 -1.30721 3.00671 -1.10145 2.87745 0.90819 0.71098 -1.39439 2.85092 -1.46264 2.71517 0.67729 2.82369 0.71832 -1.31956 0.50153 2.62185 -1.64713 2.41213 -0.77829 0.23101 -2.95941 -1.80349 1.28927 0.95786 -1.13405 3.06778 -3.12394 1.06733 -1.01403 -1.10330 3.08797 1.00661 -1.73524 2.54988 0.48036 0.67105 2.85356 -0.98056 2.69812 -1.40256 1.04651 -1.54572 0.63678 3.08585 1.87171 -0.26610 -2.73198 3.08412 -0.00798 3.13624 1.06444 -1.07466 1.26763 -2.95417 -0.87331 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001162 0.000174 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.260680e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 10 10 10 11 11 12 12 13 16 20 20 20 28 28 28 33 35 35 35 2 6 14 3 15 4 16 5 17 6 7 11 32 8 18 19 9 13 20 10 11 21 22 33 34 13 27 23 28 24 25 26 29 30 31 35 36 37 38 1.3596 1.4256 1.0838 1.4199 1.0828 1.3992 1.3259 1.3878 1.0825 1.418 1.5063 2.0565 1.0835 1.5383 1.0931 1.0939 1.4302 1.5337 1.5295 1.4017 1.5173 1.0965 1.0904 1.306 1.0861 1.3306 0.9724 1.2019 1.4306 1.0911 1.0923 1.0913 1.0865 1.0924 1.0917 1.4453 1.0906 1.0867 1.0878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 1 5 5 11 5 5 5 8 8 18 7 7 7 9 9 13 8 9 9 9 11 11 21 6 6 6 10 10 33 13 8 8 12 3 8 8 8 24 24 25 16 16 16 29 29 30 11 33 33 33 36 36 37 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 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 11 11 11 12 13 13 13 16 20 20 20 20 20 20 28 28 28 28 28 28 33 35 35 35 35 35 35 6 14 14 3 15 15 4 16 16 5 17 17 6 7 7 5 11 32 11 32 32 8 18 19 18 19 19 9 13 20 13 20 20 10 11 21 22 21 22 22 10 33 34 33 34 34 27 12 23 23 28 24 25 26 25 26 26 29 30 31 30 31 31 35 36 37 38 37 38 38 120.485 120.4818 118.907 119.3053 122.4725 118.2217 120.8789 115.1102 124.0078 119.8192 120.9452 119.2332 119.3243 118.9267 121.6506 119.3212 100.1214 117.8484 92.8308 119.8486 94.3642 116.5217 109.0735 108.2977 109.7317 106.6732 106.0097 114.7356 109.0618 109.6254 107.4981 108.6927 106.9301 116.4438 110.3872 107.8762 112.753 105.2337 112.632 107.5216 104.5386 110.0347 88.0291 121.5216 114.8143 112.0909 107.4481 113.9151 122.4148 123.6068 119.0926 110.6572 108.8582 109.9019 109.0757 109.3655 108.9524 105.5407 110.5091 110.5787 109.8491 109.8423 110.4126 121.0815 108.9487 105.0655 111.4793 110.2368 110.863 110.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 6 6 14 14 2 2 2 14 14 14 1 1 15 15 2 2 16 16 2 4 3 3 17 17 4 4 4 7 7 7 4 4 4 6 6 6 1 1 1 5 5 5 32 32 32 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 9 21 21 21 22 22 22 6 10 34 27 27 3 3 3 11 11 1 1 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 5 5 6 6 6 6 6 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 10 10 10 11 11 11 12 12 16 16 16 33 33 2 2 2 2 6 6 6 6 6 6 3 3 3 3 4 4 4 4 16 16 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 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 11 11 11 33 33 33 13 13 28 28 28 35 35 3 15 3 15 5 11 32 5 11 32 4 16 4 16 5 17 5 17 28 28 6 7 6 7 1 11 32 1 11 32 8 18 19 8 18 19 10 33 34 10 33 34 10 33 34 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 33 34 6 33 34 6 33 34 35 35 35 8 23 29 30 31 36 37 -3.8084 176.4382 -179.6802 0.5664 10.3528 -88.7265 170.8026 -173.711 87.2096 -13.2613 -3.0411 177.5788 176.7228 -2.6573 3.2656 -177.2921 -177.4115 2.0308 179.4204 0.0622 3.3347 179.7883 -176.1172 0.3364 -10.0229 93.2491 -170.077 173.6235 -83.1044 13.5694 -164.8413 -39.9657 74.976 11.5264 136.402 -108.6563 177.5866 45.5601 -67.2694 57.1303 -74.8962 172.2743 -63.1043 164.8692 52.0397 40.7356 -79.8911 163.3451 -83.8053 155.568 38.8043 161.7831 41.1565 -75.6073 28.7388 150.2233 -94.3725 138.2354 -44.5642 13.2673 -169.5323 -103.2989 73.9015 54.885 -64.9734 175.774 -178.9848 61.1568 -58.0957 -63.213 176.9286 57.676 -99.4232 146.0951 27.5207 38.4451 163.4917 -56.1875 154.5877 -80.3657 59.9551 -88.566 36.4805 176.8014 107.2457 -15.2411 -156.5256 176.7018 -0.4605 179.6941 60.989 -61.5725 72.6266 -169.2643 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 475 A 456 A 456 760 475 71 71 1599.2965125266 38 38 38 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 1.359581 0.000000 2.398807 1.419879 0.000000 2.804188 2.452125 1.399167 0.000000 2.454172 2.818849 2.411349 1.387753 0.000000 1.425575 2.418111 2.778999 2.421614 1.418031 0.000000 3.847770 4.324913 3.784267 2.493431 1.506348 2.553748 0.000000 4.379121 5.209462 4.988261 3.847415 2.589397 2.953601 1.538318 0.000000 4.127105 5.088598 5.113765 4.214883 2.956955 2.819909 2.500656 1.430248 0.000000 3.933229 4.648928 4.572136 3.800878 2.862205 2.845696 2.780676 2.407484 1.401718 0.000000 2.700313 3.391133 3.617083 3.286496 2.554974 2.056464 3.250668 3.293919 2.397704 1.517340 0.000000 4.728323 5.928992 6.222823 5.417553 4.041176 3.577513 3.586798 2.403604 2.525074 3.863428 4.307980 0.000000 4.556121 5.559281 5.569740 4.571880 3.253629 3.252935 2.501915 1.533668 2.390987 3.637260 4.194393 1.330640 0.000000 1.083751 2.125519 3.391246 3.887562 3.427901 2.168046 4.711242 4.988145 4.562255 4.474396 3.186140 4.856500 4.964407 0.000000 2.145125 1.082760 2.154632 3.415000 3.900306 3.417788 5.405873 6.273643 6.082150 5.589548 4.228670 6.852570 6.566955 2.490759 0.000000 3.564150 2.317723 1.325889 2.406414 3.649007 4.100154 4.899305 6.202600 6.351422 5.685149 4.731287 7.539205 6.838131 4.440900 2.507198 0.000000 3.886599 3.437178 2.165019 1.082546 2.136613 3.401216 2.671321 4.168496 4.727685 4.287341 4.057352 6.023743 5.017742 4.969886 4.309266 2.703038 0.000000 4.532459 4.797909 4.013327 2.654116 2.130759 3.336243 1.093111 2.167199 2.955821 2.864978 3.532908 4.487059 3.416943 5.464560 5.853569 4.948065 2.468077 0.000000 4.360752 4.768005 4.161389 2.873239 2.121401 3.172707 1.093892 2.128058 3.373008 3.851405 4.261468 3.805759 2.539453 5.215318 5.818921 5.196154 2.880617 1.746729 0.000000 5.872616 6.614420 6.215588 4.946776 3.877716 4.450228 2.507269 1.529523 2.405675 3.229069 4.477897 3.283646 2.461257 6.505640 7.689657 7.330294 4.989098 2.585642 2.832059 0.000000 4.723487 5.457323 5.473511 4.811374 3.940860 3.778401 3.834695 3.254033 2.027460 1.096461 2.092569 4.414135 4.416716 5.114540 6.311649 6.523194 5.276784 3.819533 4.892550 3.798211 0.000000 4.398158 4.859160 4.456070 3.509389 2.823295 3.300477 2.509299 2.533847 2.082296 1.090369 2.182782 4.513560 3.991612 5.121190 5.829374 5.441410 3.732753 2.182572 3.572681 3.046532 1.763805 0.000000 5.057621 5.929955 5.834747 4.810312 3.661351 3.865937 2.868008 2.402652 3.523267 4.670260 5.141810 2.232800 1.201859 5.515574 6.916242 7.030159 5.135607 3.777512 2.408850 3.037921 5.526849 4.867318 0.000000 6.355073 7.003538 6.480519 5.141772 4.197780 4.954634 2.711147 2.169680 3.357715 4.162633 5.294954 3.772129 2.723871 7.050007 8.085045 7.531644 5.030920 2.759681 2.613690 1.091131 4.826959 3.853482 2.847523 0.000000 6.137911 6.748156 6.227531 4.954025 4.065405 4.761957 2.767178 2.147724 2.651985 3.008748 4.392672 4.179218 3.416926 6.838317 7.810740 7.245940 4.877748 2.421401 3.295298 1.092341 3.446606 2.546209 4.042089 1.778436 0.000000 6.460634 7.343445 7.092501 5.888271 4.717222 5.046891 3.458750 2.160250 2.643042 3.662429 4.964258 3.101169 2.665868 6.956397 8.399877 8.259883 6.020641 3.640492 3.771434 1.091269 3.999551 3.705709 3.337925 1.780759 1.777183 0.000000 5.210968 6.422523 6.784018 6.034118 4.698318 4.191990 4.287512 3.233935 3.494200 4.819068 5.159840 0.972423 1.868733 5.240140 7.294126 8.089635 6.647669 5.243372 4.307512 4.012171 5.374010 5.456597 2.288616 4.320056 4.988949 3.769816 0.000000 4.773113 3.649010 2.376755 2.805471 4.191732 5.009720 5.123333 6.566659 6.892744 6.192418 5.518753 8.216222 7.339144 5.735677 3.937040 1.430555 2.509635 4.917069 5.311856 7.465494 7.039897 5.703957 7.434106 7.536080 7.267678 8.480468 8.795825 0.000000 5.570060 4.329857 3.234655 3.863720 5.243849 5.969656 6.209377 7.646201 7.929069 7.171003 6.419474 9.258682 8.406007 6.454425 4.373514 2.014874 3.590039 5.984819 6.383176 8.542645 7.967985 6.688760 8.485780 8.608334 8.315679 9.558463 9.824138 1.086459 0.000000 4.997707 4.019046 2.698348 2.789642 4.100700 5.028854 4.860976 6.259799 6.519522 5.687346 5.175760 8.120513 7.229469 5.998377 4.444234 2.082062 2.316951 4.451666 5.189954 7.021964 6.460159 5.072728 7.432112 7.149752 6.680735 8.041120 8.790244 1.092440 1.783206 0.000000 5.015554 4.016458 2.702969 2.797402 4.132615 5.100271 4.891321 6.403882 6.948521 6.435988 5.905155 8.043684 7.059370 6.012248 4.418375 2.082362 2.299810 4.729223 4.857924 7.238953 7.373943 5.914426 6.986290 7.158378 7.132918 8.281400 8.552095 1.091718 1.782539 1.793657 0.000000 2.156266 3.373254 3.850544 3.397206 2.171257 1.083548 2.781146 2.616711 2.378931 2.870249 2.396299 2.597249 2.563872 2.465479 4.289157 5.172716 4.293034 3.702523 3.336022 4.133602 3.697043 3.547177 3.325284 4.699508 4.622008 4.528447 3.197919 6.066626 7.039432 6.066365 6.092597 0.000000 2.941173 3.117262 3.210636 3.209593 3.038228 2.788356 3.958974 4.357770 3.605351 2.465784 1.306010 5.578470 5.355322 3.508879 3.782609 4.056191 3.905635 4.005322 4.943664 5.448165 2.855841 2.704351 6.203507 6.198433 5.189708 6.045721 6.410256 4.828110 5.608276 4.419174 5.422761 3.452720 0.000000 2.668661 3.618660 4.211516 4.082469 3.255066 2.292389 3.998268 3.780534 2.704705 2.205724 1.086110 4.163650 4.371805 2.764283 4.317433 5.346568 4.965676 4.454824 4.932524 5.035117 2.481940 3.113060 5.375586 5.896747 5.090318 5.343086 4.940029 6.305502 7.160894 6.071315 6.703682 2.306371 1.988016 0.000000 4.086160 3.947196 3.524105 3.319009 3.487758 3.779134 4.128052 4.732073 4.177323 2.865693 2.396522 6.422359 5.982834 4.819094 4.602903 4.073173 3.627522 3.784523 5.102363 5.522770 3.187250 2.547437 6.760173 6.198713 5.014024 6.235952 7.304980 4.433004 5.174759 3.736630 5.083988 4.515958 1.445257 3.299170 0.000000 4.941114 4.955562 4.602688 4.291597 4.274530 4.509091 4.656525 4.998812 4.271392 2.874371 2.782971 6.690785 6.342132 5.573873 5.598294 5.152957 4.525634 4.217708 5.689485 5.580110 2.829117 2.550694 7.219928 6.353646 4.934825 6.179160 7.622667 5.434230 6.143692 4.646349 6.074190 5.075649 2.074086 3.589458 1.090602 0.000000 4.393458 3.944946 3.490669 3.639929 4.132261 4.400229 4.957637 5.713158 5.207178 3.922571 3.229217 7.352878 6.901967 5.102943 4.383995 3.701014 3.904389 4.609629 5.849434 6.545579 4.217904 3.616512 7.613202 7.161817 6.037990 7.295684 8.200458 4.041236 4.597973 3.361177 4.872033 5.251398 2.021410 4.003770 1.086688 1.786111 0.000000 4.154216 3.977421 3.234553 2.672449 2.936218 3.621672 3.378735 4.203663 3.967505 2.812640 2.675955 6.158284 5.513518 5.045262 4.773117 3.814613 2.747781 2.874256 4.281207 4.894876 3.389183 2.169958 6.168392 5.437384 4.372304 5.732651 7.025545 3.930932 4.790803 3.166216 4.412198 4.395138 2.103195 3.726469 1.087806 1.793808 1.782251 0.000000 C14H19O5(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 0 0 0 0 0 0 248.1468000000001 AuxInfo=1/0/N:20,35,28,1,6,2,11,10,4,7,5,3,13,8,12,23,33,16,9/CRV:4.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,16.1/rA:38C3C3C3C3C3C3CCOCC3OC3HHOHHHCHHO1HHHHCHHHHOHCHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s12;s16;s28;s28;s28;s6;s11;s11;s33;s35;s35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6525863 0.2682918 0.2481088 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= 456 RedAO= T EigKep= 1.97D-04 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 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= 475 475 475 475 475 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -920.711319075277 -920.711319075 1 9.173952517813e+02 -5.328759411455e+03 1.891360537697e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1073281947 LenY= 1073055847 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= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11500 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1073741824 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= 800000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 2.73D-14 1.00D-09 XBig12= 1.16D+02 5.27D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 2.73D-14 1.00D-09 XBig12= 1.28D+01 5.11D-01. 114 vectors produced by pass 2 Test12= 2.73D-14 1.00D-09 XBig12= 1.98D-01 5.26D-02. 114 vectors produced by pass 3 Test12= 2.73D-14 1.00D-09 XBig12= 1.33D-03 3.24D-03. 114 vectors produced by pass 4 Test12= 2.73D-14 1.00D-09 XBig12= 6.83D-06 2.42D-04. 114 vectors produced by pass 5 Test12= 2.73D-14 1.00D-09 XBig12= 2.92D-08 1.48D-05. 71 vectors produced by pass 6 Test12= 2.73D-14 1.00D-09 XBig12= 1.06D-10 8.47D-07. 11 vectors produced by pass 7 Test12= 2.73D-14 1.00D-09 XBig12= 3.39D-13 4.90D-08. 3 vectors produced by pass 8 Test12= 2.73D-14 1.00D-09 XBig12= 1.25D-15 4.27D-09. 2 vectors produced by pass 9 Test12= 2.73D-14 1.00D-09 XBig12= 1.07D-15 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 771 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.526 -22.856 206.227 7.270 -4.808 209.039 228.376 -17.989 200.354 9.502 -10.925 201.581 (Enter /share/apps/g16/l716.exe) PT14851.400S 2021-12-10T15:33:10.000 -19.71519 -19.69053 -19.68430 -19.65989 -19.63091 -10.69520 -10.69047 -10.65635 -10.64082 -10.62884 -10.61299 -10.61036 -10.60149 -10.58511 -10.58125 -10.57281 -10.57063 -10.56955 -10.54520 -1.26194 -1.25887 -1.23631 -1.20191 -1.16293 -1.00706 -0.94395 -0.91656 -0.89216 -0.87370 -0.84130 -0.82305 -0.80535 -0.77783 -0.72003 -0.71821 -0.70154 -0.67810 -0.65114 -0.63521 -0.62106 -0.61053 -0.60735 -0.59880 -0.59110 -0.59019 -0.57383 -0.56413 -0.55701 -0.54651 -0.53809 -0.52321 -0.50857 -0.50511 -0.50031 -0.49511 -0.49080 -0.47971 -0.46885 -0.46191 -0.45614 -0.45399 -0.44905 -0.44447 -0.41940 -0.41649 -0.41191 -0.40268 -0.38122 -0.35651 -0.34001 -0.31828 -0.07222 -0.00898 0.03063 0.03966 0.05454 0.06384 0.07284 0.08388 0.08724 0.10273 0.10492 0.10792 0.11538 0.12514 0.13090 0.13948 0.14365 0.14759 0.15510 0.15831 0.16328 0.16384 0.17363 0.17589 0.18175 0.18716 0.20782 0.21854 0.22136 0.23111 0.25572 0.26043 0.27222 0.28319 0.28625 0.29528 0.29661 0.30958 0.32476 0.33898 0.34865 0.35370 0.35853 0.36504 0.37981 0.38478 0.39383 0.39766 0.40420 0.41530 0.41649 0.42728 0.42764 0.43476 0.44300 0.45596 0.46707 0.47594 0.48214 0.48577 0.49174 0.49937 0.50584 0.51581 0.52236 0.53173 0.54097 0.54954 0.55477 0.56558 0.56894 0.57602 0.58999 0.59267 0.59749 0.60027 0.60114 0.60737 0.61451 0.62354 0.62499 0.63480 0.63731 0.64403 0.64825 0.65579 0.66339 0.66617 0.66853 0.67220 0.67300 0.68755 0.69151 0.69990 0.70325 0.71208 0.71971 0.73392 0.75007 0.75377 0.76872 0.77474 0.79531 0.80688 0.81479 0.83227 0.83859 0.85503 0.85924 0.88031 0.88584 0.88838 0.91306 0.92084 0.94990 0.95397 0.96905 0.97678 0.98805 1.00609 1.01121 1.01997 1.02959 1.05368 1.06964 1.07867 1.08478 1.10365 1.12243 1.13965 1.15232 1.15639 1.15894 1.18596 1.20094 1.22144 1.22439 1.25042 1.26030 1.27797 1.28669 1.29734 1.31092 1.32420 1.35138 1.37098 1.38001 1.38901 1.39378 1.40286 1.42458 1.43502 1.44460 1.45238 1.45688 1.47132 1.47324 1.47923 1.48138 1.49104 1.49716 1.50173 1.51631 1.52134 1.52797 1.53754 1.54857 1.55319 1.56658 1.57196 1.57488 1.58553 1.59389 1.61262 1.61305 1.62243 1.63319 1.63527 1.64271 1.65041 1.65795 1.66412 1.67715 1.68311 1.70233 1.70338 1.70901 1.71526 1.71950 1.73088 1.73891 1.75431 1.75559 1.77147 1.77991 1.79053 1.79522 1.80377 1.80598 1.81468 1.82954 1.84219 1.85376 1.85955 1.88600 1.90091 1.90994 1.91963 1.92824 1.95763 1.96173 1.96731 1.97200 1.98787 1.99191 1.99398 2.00127 2.01111 2.03569 2.04541 2.04835 2.05629 2.08915 2.10214 2.10566 2.11025 2.12455 2.14201 2.15741 2.17037 2.18647 2.19306 2.19820 2.22706 2.24139 2.24501 2.25757 2.30705 2.31572 2.33329 2.36329 2.37593 2.37842 2.39880 2.41339 2.42917 2.43434 2.44059 2.45377 2.47263 2.48500 2.49718 2.50411 2.50627 2.51759 2.52610 2.53227 2.54762 2.54973 2.55430 2.57502 2.58819 2.60286 2.60739 2.61561 2.62799 2.64228 2.64940 2.65047 2.67161 2.69127 2.71198 2.74099 2.75381 2.76741 2.77449 2.79386 2.80120 2.82982 2.83358 2.84227 2.85708 2.86198 2.87314 2.89194 2.90636 2.91669 2.93765 2.95022 2.95231 2.97487 2.98834 3.02317 3.03808 3.05447 3.06009 3.07115 3.08419 3.09004 3.09793 3.11986 3.13804 3.15185 3.16804 3.19667 3.20371 3.22181 3.23242 3.26987 3.27996 3.29576 3.29953 3.31384 3.36540 3.37785 3.39520 3.41647 3.44173 3.44522 3.49545 3.51424 3.57099 3.58611 3.64391 3.64831 3.69549 3.71732 3.77259 3.79746 3.80390 3.80598 3.81541 3.82566 3.84051 3.84580 3.86005 3.95027 3.95697 4.01881 4.08295 4.09360 4.09648 4.13158 4.14107 4.14574 4.18454 4.22359 4.22939 4.29988 4.43839 4.79632 4.96930 4.99291 5.04313 5.08103 5.14097 5.21340 5.27780 5.30009 5.37004 5.44196 5.60873 5.75728 5.83851 5.85133 5.93464 23.61270 23.78471 23.80895 23.84042 23.91349 23.93188 23.93873 23.94663 24.00033 24.00544 24.01414 24.10442 24.17120 24.24838 49.95197 49.97848 50.01559 50.06513 50.12345 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 33 34 35 36 37 38 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 C H H H H O H C H H H 0.006481 -0.128500 0.250403 -0.162836 0.014620 -0.387802 -0.259655 -0.107376 -0.379484 -0.111995 0.102845 -0.347660 0.466883 0.181032 0.178712 -0.344793 0.196455 0.211433 0.233996 -0.309257 0.229752 0.197246 -0.387152 0.168566 0.167722 0.169983 0.310448 -0.232237 0.182475 0.168268 0.175075 0.229534 -0.270000 0.252497 -0.235149 0.193207 0.194876 0.181383 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 28 33 35 C C C C C C C C O C C O C O C O C O C 0.187513 0.050212 0.250403 0.033619 0.014620 -0.158267 0.185775 -0.107376 -0.379484 0.315004 0.355343 -0.037211 0.466883 -0.344793 0.197013 -0.387152 0.293582 -0.270000 0.334317 1.00000 -1.60774918e+00 -1.76982537e+00 -1.03691949e+00 2.50526063e+02 -2.28557636e+01 2.06226955e+02 7.27003248e+00 -4.80823093e+00 2.09038861e+02 -254.0543 -14.0213 -0.0007 -0.0004 0.0002 6.4743 22.1769 24.5078 48.6146 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 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -254.0500 17.9185 48.2861 60.2407 73.8742 113.6713 128.9100 164.2321 176.1883 187.8896 219.7663 234.0557 248.3567 259.2040 271.1872 279.5785 289.7292 325.8533 338.6556 371.1987 391.1178 408.1906 437.6365 456.0546 471.9022 483.8091 526.5760 561.6567 576.6164 595.4258 611.1267 630.1233 666.2347 709.8851 755.2351 772.9196 800.6998 836.2652 854.4131 875.5856 896.4251 930.2531 954.5747 968.7620 978.1026 996.3587 1004.2174 1022.0377 1073.2745 1094.0196 1111.0302 1115.4635 1146.0705 1165.7095 1176.0657 1180.5403 1182.0211 1188.8434 1201.9669 1208.1822 1223.6511 1228.1461 1241.7170 1295.9208 1318.9210 1325.7916 1345.6845 1363.4128 1373.9965 1383.7335 1393.8964 1427.7517 1430.2907 1449.1573 1467.1541 1473.3563 1479.6491 1487.0169 1491.3522 1492.2471 1498.1740 1508.7162 1526.9774 1527.9348 1535.1442 1541.4233 1607.0452 1677.2284 1855.7641 3068.2075 3069.1256 3069.8933 3085.4938 3096.1177 3122.9300 3146.3591 3148.3494 3153.7753 3162.7495 3189.3655 3199.6506 3202.0240 3212.2077 3213.8739 3221.8620 3226.4237 3237.3359 3738.9471 8.1492 4.0781 10.0267 5.3361 4.4384 3.6413 3.5093 3.3600 2.2679 3.1422 2.5714 2.5105 1.7028 3.3112 1.2046 1.9187 2.3921 3.9988 2.2622 4.9250 2.3240 5.4438 3.7447 3.2876 4.2033 3.4886 3.3979 4.6536 3.6911 4.7700 1.5718 2.8170 3.2939 2.9805 4.7648 3.9796 5.2131 1.4096 2.0226 1.9583 1.6233 2.2481 1.6278 2.5247 2.0330 1.8033 2.9432 1.3792 3.8325 2.6219 3.0708 2.0760 2.0585 1.3872 2.7777 1.5532 1.2820 1.2498 1.8578 1.9459 1.4684 1.4187 1.9549 1.4177 1.5033 1.6472 2.1459 1.8732 1.7996 1.2945 1.2892 2.6983 2.8772 1.1018 1.2559 1.3881 1.1040 1.0978 1.1060 1.0900 1.0414 1.1238 1.5813 1.3975 1.4141 2.7538 5.5148 5.9835 10.9863 1.0626 1.0334 1.0381 1.0618 1.0325 1.1016 1.0980 1.1085 1.1031 1.1046 1.1055 1.1036 1.0912 1.1073 1.0903 1.0918 1.0929 1.0982 1.0648 0.3099 0.0008 0.0138 0.0114 0.0143 0.0277 0.0344 0.0534 0.0415 0.0654 0.0732 0.0810 0.0619 0.1311 0.0522 0.0884 0.1183 0.2502 0.1529 0.3998 0.2095 0.5344 0.4226 0.4029 0.5515 0.4811 0.5551 0.8649 0.7231 0.9964 0.3459 0.6590 0.8614 0.8850 1.6012 1.4007 1.9692 0.5808 0.8700 0.8846 0.7686 1.1462 0.8739 1.3960 1.1459 1.0548 1.7487 0.8488 2.6011 1.8489 2.2333 1.5219 1.5930 1.1106 2.2636 1.2754 1.0553 1.0407 1.5813 1.6736 1.2954 1.2608 1.7759 1.4028 1.5408 1.7059 2.2895 2.0516 2.0017 1.4603 1.4759 3.2408 3.4679 1.3633 1.5927 1.7753 1.4241 1.4303 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