Gaussian 16 GINC-LOCALHOST KWY Title Card Required ES64L-G16RevA.03 22-Jan-2022 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 32 32 62 62 396 (5D, 7F) 6-311G(d,p) 90 90 C1[X(C13H15O4)] C1[X(C13H15O4)] RM062X 6-311G(d,p) FTS #p opt=(modredundant,TS,noeigen,recalc=20,maxstep=8) freq scrf=(smd,solvent=ch2cl2) m062x/6-311G** 220.13670000000008 1 1 AuxInfo=1/0/N:20,28,2,1,4,7,5,3,6,11,10,13,8,23,12,16,9,22/CRV:3.3,4.3,5.3,7.3,8.3,9.3,12.3,15.1,18.2/rA:32C3C3C3C3C3C3CCOCCO1C3HHOHHHCHH2OHHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10s11;s13;s20;s20;s20;s11;s16;s28;s28;s28;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; /home/kwy/g16/g16 Output=/home/kwy/Working/Oxocarbenium/carbonyl_pro/Carbonyl_Prot_TS2_upper.log chk=Carbonyl_Prot_TS2_upper.chk #p opt=(modredundant,TS,noeigen,recalc=20,maxstep=8) freq scrf=(smd,so 1/5=1,8=8,10=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=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,8=8,10=4,11=1,18=20,26=3,71=20/3(3) 2/9=110/2 7/9=1,25=1,44=-1/16 99//99 2/9=110/2 3/5=4,6=6,7=101,11=2,25=1,30=1,70=32205,71=2,72=9,74=-55,140=1/1,2,3 4/5=5,16=3,69=1/1 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=1/2 7/10=1,25=1/1,2,3,16 1/5=1,8=8,11=1,18=20,26=3,71=20/3(-8) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 7/9=1,25=1,44=-1/16 99/9=1/99 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 12 12 12 12 12 12 12 12 16 12 12 16 12 1 1 16 1 1 1 12 1 1 16 1 1 1 1 12 1 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 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /home/kwy/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 10 10 10 11 11 12 13 16 20 20 20 23 28 28 28 2 6 14 3 15 4 16 5 17 6 7 11 8 18 19 9 13 20 10 11 21 22 22 27 13 23 28 24 25 26 32 29 30 31 1.3706 1.4111 1.0844 1.4051 1.0825 1.4019 1.3336 1.3851 1.0819 1.4095 1.5054 1.4346 1.5372 1.0947 1.09 1.4363 1.5227 1.5218 1.3316 1.4042 1.0861 1.27 1.4311 1.0875 1.2579 1.2568 1.427 1.089 1.0913 1.091 0.96 1.087 1.0926 1.0925 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 8 8 18 7 7 7 9 9 13 8 9 9 9 11 21 6 6 6 10 22 8 8 12 3 8 8 8 24 24 25 13 16 16 16 29 29 30 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 6 6 14 14 2 2 14 14 1 1 15 15 2 2 16 16 2 4 3 3 17 17 4 4 7 7 4 4 4 6 6 6 1 1 1 5 5 5 5 5 5 18 18 18 19 19 19 7 13 20 7 7 9 9 20 20 7 7 7 9 9 9 13 13 13 8 8 8 9 9 21 21 8 12 3 3 3 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 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 13 13 16 16 16 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 16 16 5 5 5 5 6 6 6 6 7 7 7 7 7 7 11 11 11 11 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 23 23 28 28 28 3 15 3 15 5 11 5 11 4 16 4 16 5 17 5 17 28 28 6 7 6 7 1 11 1 11 8 18 19 8 18 19 10 22 27 10 22 27 9 13 20 9 13 20 9 13 20 10 10 10 12 23 12 23 12 23 24 25 26 24 25 26 24 25 26 11 21 22 6 27 6 27 32 32 29 30 31 -0.7124 -179.0207 178.5195 0.2113 -2.1612 179.3895 178.5998 0.1505 2.648 -177.7923 -178.9911 0.5686 -1.6897 178.3836 178.7883 -1.1384 176.6637 -3.7947 -1.1991 177.39 178.7289 -2.6819 3.101 -178.5536 -175.4541 2.8913 127.567 -111.4204 6.3392 -53.8749 67.1377 -175.1027 -163.6345 -99.8432 13.2152 17.9826 81.7739 -165.1677 81.7114 -40.2212 -161.6956 -41.2359 -163.1685 75.3571 -156.2731 81.7942 -39.6801 -53.5117 69.2848 -174.2001 117.8108 -63.1693 -5.8825 173.1374 -119.3881 59.6318 63.9395 -56.1095 -175.8556 -174.8877 65.0633 -54.6827 -58.3957 -178.4448 61.8092 13.4057 -178.0027 -62.5364 -4.7065 178.3097 -172.8011 10.2151 -179.0295 0.0 -177.6156 63.6748 -58.9575 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 413 A 396 A 664 413 1269.1389828542 32 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 396 RedAO= T EigKep= 1.33D-04 NBF= 396 NBsUse= 396 1.00D-06 EigRej= -1.00D+00 NBFU= 396 Berny optimization. saddle point Step number 13 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.02531 0.00251 0.00369 0.00529 0.00610 0.00899 0.01220 0.01291 0.01431 0.01725 0.01839 0.01972 0.02013 0.02055 0.02155 0.02288 0.02760 0.02915 0.03469 0.03851 0.04187 0.04418 0.04517 0.04537 0.04795 0.05383 0.05940 0.06728 0.07478 0.08233 0.08492 0.08629 0.09552 0.10272 0.10743 0.11502 0.12078 0.12340 0.12475 0.12759 0.13010 0.13274 0.13462 0.14541 0.15111 0.16061 0.17284 0.18327 0.18578 0.18953 0.19004 0.19265 0.19692 0.20137 0.22289 0.22482 0.25201 0.27207 0.27892 0.28984 0.30611 0.32793 0.33522 0.34042 0.34119 0.34254 0.34702 0.34967 0.35070 0.35353 0.35569 0.35626 0.35828 0.36126 0.36514 0.36602 0.37113 0.37538 0.38236 0.39941 0.40101 0.43846 0.45341 0.46185 0.47925 0.53547 0.53827 0.56956 0.59260 0.78958 8.527536836e-11 -3.53006006e-08 Linear search 1 2 0.00026904 0.00000005 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.59036 2.66787 2.04897 2.65754 2.04561 2.65118 2.51743 2.61965 2.04449 2.66470 2.84419 2.70952 2.91241 2.06827 2.05984 2.71128 2.88505 2.87495 2.52220 2.65570 2.05185 2.37846 2.74021 2.05549 2.27150 2.50723 2.69858 2.05796 2.06198 2.06153 1.83895 2.05377 2.06435 2.06395 2.11130 2.09490 2.07696 2.08415 2.12677 2.07227 2.09907 2.01991 2.16418 2.10131 2.10678 2.07498 2.08343 2.08359 2.11608 2.08651 2.04504 2.15115 2.00468 1.92601 1.90607 1.86254 1.88269 1.87726 1.95068 1.92522 1.94410 1.88185 1.82589 1.93318 2.14096 2.27795 1.94656 1.98374 2.03875 1.79029 2.29987 2.05427 2.03842 1.94291 1.66963 2.16554 1.94291 2.17448 2.07544 1.92156 1.89994 1.91988 1.90757 1.90866 1.90609 1.90190 1.84277 1.93157 1.93281 1.91561 1.91546 1.92403 0.00740 -3.13527 3.14146 -0.00122 -0.03227 -3.14146 3.11679 0.00759 0.01127 -3.13837 -3.12928 0.00428 -0.00480 3.12068 -3.13765 -0.01218 -3.12566 0.00755 -0.02007 3.10858 3.13735 -0.01719 0.03826 -3.13780 -3.09014 0.01699 2.20816 -1.96908 0.09101 -0.94663 1.15932 -3.06378 -2.80850 -1.71294 0.25847 0.36680 1.46235 -2.84943 1.44814 -0.64528 -2.79951 -0.69233 -2.78575 1.34320 -2.70519 1.48458 -0.66965 -0.92712 1.19157 -3.03304 2.01023 -1.10815 -0.12423 3.04057 -2.11239 1.05241 1.09665 -0.99405 -3.08195 -3.07625 1.11623 -0.97166 -1.05304 3.13944 1.05154 0.21439 3.13185 -1.13783 -0.09714 3.11596 -3.00495 0.20815 3.10489 -0.01334 -3.13794 1.07346 -1.06569 -0.00000 -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 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00005 0.00003 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 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 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00000 0.00000 0.00005 -0.00002 0.00000 0.00005 0.00003 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 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00009 0.00003 0.00001 0.00005 0.00001 -0.00000 0.00003 -0.00013 0.00007 0.00000 -0.00003 0.00006 0.00004 -0.00001 0.00000 0.00008 -0.00000 -0.00004 -0.00002 -0.00001 0.00001 0.00001 -0.00004 0.00001 -0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00007 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00002 0.00002 0.00003 -0.00001 -0.00000 -0.00008 -0.00010 -0.00005 -0.00007 0.00003 0.00007 0.00002 0.00007 -0.00002 0.00004 -0.00007 -0.00001 0.00036 0.00041 -0.00004 0.00000 -0.00010 -0.00006 0.00009 0.00012 0.00004 0.00007 -0.00023 -0.00022 -0.00019 -0.00019 -0.00017 -0.00015 0.00018 0.00020 0.00015 0.00015 0.00017 0.00012 0.00004 0.00010 0.00007 0.00003 0.00009 0.00006 0.00000 0.00006 0.00003 0.00018 0.00004 0.00010 0.00012 0.00022 0.00016 0.00026 0.00016 0.00026 -0.00010 -0.00011 -0.00010 -0.00005 -0.00006 -0.00005 -0.00003 -0.00004 -0.00003 -0.00018 -0.00022 -0.00022 -0.00007 -0.00005 -0.00003 -0.00001 -0.00003 0.00007 -0.00071 -0.00071 -0.00073 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00000 0.00000 0.00005 -0.00002 0.00000 0.00005 0.00003 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 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00009 0.00003 0.00001 0.00005 0.00001 -0.00000 0.00003 -0.00013 0.00007 0.00000 -0.00003 0.00006 0.00004 -0.00001 0.00000 0.00008 -0.00000 -0.00004 -0.00002 -0.00001 0.00001 0.00001 -0.00004 0.00001 -0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00007 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00002 0.00002 0.00003 -0.00001 -0.00000 -0.00008 -0.00010 -0.00005 -0.00007 0.00003 0.00007 0.00002 0.00007 -0.00002 0.00004 -0.00007 -0.00001 0.00036 0.00041 -0.00004 0.00000 -0.00010 -0.00006 0.00009 0.00012 0.00004 0.00007 -0.00023 -0.00022 -0.00019 -0.00019 -0.00017 -0.00015 0.00018 0.00020 0.00015 0.00015 0.00017 0.00012 0.00004 0.00010 0.00007 0.00003 0.00009 0.00006 0.00000 0.00006 0.00003 0.00018 0.00004 0.00010 0.00012 0.00022 0.00016 0.00026 0.00016 0.00026 -0.00010 -0.00011 -0.00010 -0.00005 -0.00006 -0.00005 -0.00003 -0.00004 -0.00003 -0.00018 -0.00022 -0.00022 -0.00007 -0.00005 -0.00003 -0.00001 -0.00003 0.00007 -0.00071 -0.00071 -0.00073 2.59037 2.66786 2.04897 2.65754 2.04561 2.65118 2.51743 2.61966 2.04449 2.66470 2.84420 2.70952 2.91241 2.06826 2.05984 2.71128 2.88502 2.87495 2.52218 2.65570 2.05185 2.37851 2.74020 2.05549 2.27155 2.50726 2.69859 2.05796 2.06198 2.06153 1.83895 2.05378 2.06435 2.06395 2.11130 2.09490 2.07696 2.08415 2.12676 2.07227 2.09907 2.01990 2.16419 2.10131 2.10678 2.07499 2.08343 2.08362 2.11606 2.08652 2.04505 2.15114 2.00459 1.92603 1.90608 1.86259 1.88270 1.87726 1.95071 1.92510 1.94416 1.88185 1.82586 1.93324 2.14100 2.27794 1.94656 1.98382 2.03875 1.79025 2.29985 2.05426 2.03843 1.94291 1.66959 2.16555 1.94290 2.17447 2.07545 1.92158 1.89993 1.91988 1.90757 1.90865 1.90609 1.90182 1.84276 1.93158 1.93281 1.91561 1.91545 1.92405 0.00742 -3.13525 3.14145 -0.00122 -0.03234 -3.14157 3.11674 0.00751 0.01130 -3.13829 -3.12925 0.00434 -0.00482 3.12072 -3.13772 -0.01218 -3.12530 0.00796 -0.02011 3.10858 3.13725 -0.01725 0.03834 -3.13768 -3.09010 0.01706 2.20792 -1.96930 0.09081 -0.94682 1.15914 -3.06393 -2.80832 -1.71274 0.25862 0.36694 1.46252 -2.84931 1.44818 -0.64517 -2.79944 -0.69230 -2.78566 1.34326 -2.70518 1.48465 -0.66962 -0.92695 1.19161 -3.03294 2.01035 -1.10793 -0.12407 3.04083 -2.11224 1.05267 1.09655 -0.99417 -3.08205 -3.07630 1.11617 -0.97172 -1.05308 3.13939 1.05151 0.21421 3.13163 -1.13805 -0.09721 3.11591 -3.00498 0.20814 3.10486 -0.01328 -3.13866 1.07275 -1.06642 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000005 0.001512 0.000269 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.760766e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 10 10 10 11 11 12 13 16 20 20 20 23 28 28 28 2 6 14 3 15 4 16 5 17 6 7 11 8 18 19 9 13 20 10 11 21 22 22 27 13 23 28 24 25 26 32 29 30 31 1.3708 1.4118 1.0843 1.4063 1.0825 1.4029 1.3322 1.3863 1.0819 1.4101 1.5051 1.4338 1.5412 1.0945 1.09 1.4347 1.5267 1.5214 1.3347 1.4053 1.0858 1.2586 1.4501 1.0877 1.202 1.3268 1.428 1.089 1.0912 1.0909 0.9731 1.0868 1.0924 1.0922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 8 8 18 7 7 7 9 9 13 8 9 9 9 11 21 6 6 6 10 22 8 8 12 3 8 8 8 24 24 25 13 16 16 16 29 29 30 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 10 10 10 10 10 11 11 11 11 11 13 13 13 16 20 20 20 20 20 20 23 28 28 28 28 28 28 6 14 14 3 15 15 4 16 16 5 17 17 6 7 7 5 11 11 8 18 19 18 19 19 9 13 20 13 20 20 10 11 21 22 21 22 10 22 27 27 27 12 23 23 28 24 25 26 25 26 26 32 29 30 31 30 31 31 120.9686 120.0289 119.0011 119.4128 121.8547 118.7325 120.268 115.7321 123.9982 120.396 120.7098 118.8879 119.372 119.3811 121.2426 119.5484 117.1722 123.2516 114.8597 110.3522 109.2096 106.7156 107.8702 107.5593 111.7658 110.307 111.3886 107.8221 104.6158 110.7632 122.668 130.5171 111.5297 113.6597 116.8119 102.5759 131.7728 117.7009 116.7929 111.3203 95.6629 124.0765 111.3204 124.5886 118.9138 110.0971 108.8584 110.0012 109.2956 109.3581 109.211 108.9706 105.583 110.671 110.7421 109.7564 109.7479 110.2389 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 6 6 14 14 2 2 14 14 1 1 15 15 2 2 16 16 2 4 3 3 17 17 4 4 7 7 4 4 4 6 6 6 1 1 1 5 5 5 5 5 5 18 18 18 19 19 19 7 13 20 7 7 9 9 20 20 7 7 7 9 9 9 13 13 13 8 8 8 9 9 21 21 8 12 3 3 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 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 13 13 16 16 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 16 16 5 5 5 5 6 6 6 6 7 7 7 7 7 7 11 11 11 11 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 23 23 28 28 3 15 3 15 5 11 5 11 4 16 4 16 5 17 5 17 28 28 6 7 6 7 1 11 1 11 8 18 19 8 18 19 10 22 27 10 22 27 9 13 20 9 13 20 9 13 20 10 10 10 12 23 12 23 12 23 24 25 26 24 25 26 24 25 26 11 21 22 6 27 6 27 32 32 29 30 0.4241 -179.638 179.9923 -0.0697 -1.8487 -179.9926 178.5787 0.4348 0.6455 -179.8151 -179.2944 0.245 -0.2748 178.8019 -179.7743 -0.6976 -179.0874 0.4328 -1.1499 178.1084 179.7568 -0.985 2.1919 -179.7827 -177.0521 0.9733 126.5181 -112.82 5.2144 -54.238 66.424 -175.5416 -160.915 -98.1444 14.8091 21.0158 83.7864 -163.2601 82.9723 -36.9715 -160.4 -39.6679 -159.6118 76.9597 -154.9957 85.0604 -38.3681 -53.1202 68.2721 -173.7802 115.1775 -63.4925 -7.1181 174.2119 -121.0313 60.2987 62.8334 -56.9551 -176.5826 -176.2561 63.9553 -55.6722 -60.3349 179.8765 60.249 12.2837 179.4418 -65.1929 -5.5657 178.5313 -172.1709 11.9261 177.8974 -0.7645 -179.7909 61.5049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.13670000000008 AuxInfo=1/0/N:20,28,2,1,4,7,5,3,6,11,10,13,8,23,12,16,9,22/CRV:3.3,4.3,5.3,7.3,8.3,9.3,12.3,15.1,18.2/rA:32C3C3C3C3C3C3CCOCCO1C3HHOHHHCHH2OHHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10s11;s13;s20;s20;s20;s11;s16;s28;s28;s28;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.370633 0.000000 2.396060 1.405073 0.000000 2.784237 2.434177 1.401879 0.000000 2.436546 2.811840 2.418753 1.385079 0.000000 1.411120 2.421141 2.786216 2.412338 1.409515 0.000000 3.828187 4.315748 3.789987 2.493136 1.505373 2.543409 0.000000 4.490989 5.204906 4.866486 3.675321 2.572812 3.134977 1.537240 0.000000 4.585511 5.598991 5.589730 4.566732 3.243510 3.232726 2.467070 1.436274 0.000000 3.779374 4.983065 5.294260 4.543136 3.173458 2.594005 2.977603 2.430295 1.331623 0.000000 2.427199 3.699357 4.218854 3.750806 2.504525 1.434643 2.987764 3.036938 2.485309 1.404172 0.000000 4.342096 5.111890 5.128500 4.418230 3.515559 3.426630 3.468291 2.423252 2.656727 2.885799 3.230132 0.000000 4.395434 4.993610 4.693807 3.718804 2.884121 3.295189 2.515447 1.522682 2.410414 3.038152 3.388653 1.257885 0.000000 1.084428 2.130573 3.383530 3.868562 3.413863 2.157017 4.695795 5.179719 5.013505 3.983793 2.610956 4.761337 5.053731 0.000000 2.148714 1.082541 2.147064 3.405091 3.893946 3.413909 5.397467 6.264446 6.613444 5.910632 4.575182 5.981049 5.966497 2.483766 0.000000 3.577217 2.320151 1.333586 2.414819 3.661032 4.117368 4.907780 6.017736 6.855416 6.618878 5.547835 6.226119 5.752426 4.448295 2.518785 0.000000 3.866139 3.418214 2.164461 1.081911 2.129744 3.389099 2.666518 3.885960 4.996364 5.223439 4.628337 4.897110 3.986517 4.950452 4.300651 2.704789 0.000000 4.185512 4.780610 4.371236 3.158658 2.146612 2.900120 1.094742 2.127898 2.547899 2.974960 3.079888 4.255965 3.419126 4.955079 5.840489 5.500571 3.348088 0.000000 4.563798 4.777201 3.945811 2.545088 2.127307 3.423447 1.090041 2.136288 3.342872 4.028190 4.049816 4.056414 2.908234 5.525729 5.830927 4.847892 2.253096 1.761232 0.000000 5.980661 6.608357 6.094019 4.784846 3.874838 4.619247 2.526470 1.521804 2.338550 3.625291 4.471794 3.445449 2.480064 6.694161 7.677337 7.131260 4.698007 2.853930 2.584928 0.000000 4.537749 5.826776 6.270196 5.585345 4.216423 3.504638 3.979637 3.348141 2.004395 1.086107 2.129113 3.636791 3.963904 4.527525 6.683860 7.602081 6.283871 3.806923 5.019881 4.318486 0.000000 3.348818 4.562352 5.035943 4.513160 3.286102 2.447785 3.504650 2.895116 2.179057 1.269976 1.431097 2.232503 2.832410 3.424965 5.394820 6.325318 5.302008 3.820957 4.499775 4.231467 1.841998 0.000000 4.936448 5.218609 4.647651 3.680757 3.291784 4.006404 2.998926 2.398718 3.574899 4.251461 4.431827 2.177923 1.256762 5.716926 6.142649 5.480152 3.680580 4.036113 2.953087 2.931668 5.209731 3.998082 0.000000 6.326823 6.749284 6.035285 4.697349 4.074189 5.048352 2.795348 2.150191 3.298429 4.512135 5.170203 3.833308 2.698108 7.146291 7.801622 6.920892 4.389594 3.315994 2.427403 1.089027 5.302346 4.973920 2.648492 0.000000 6.343205 7.000063 6.485214 5.140797 4.199292 4.948309 2.721029 2.141724 2.604579 3.843665 4.726683 4.350530 3.426950 7.045090 8.081944 7.533992 5.022959 2.624058 2.776289 1.091257 4.414848 4.709417 3.932778 1.781672 0.000000 6.595750 7.324054 6.918980 5.674486 4.699903 5.249163 3.471640 2.153932 2.531751 3.835622 4.887378 3.402603 2.729651 7.204537 8.371168 7.982391 5.656027 3.789661 3.634199 1.091041 4.346310 4.345231 3.260775 1.777491 1.779631 0.000000 2.594215 3.961015 4.773977 4.561482 3.439230 2.155230 4.047814 4.086287 3.345388 2.062985 1.087543 3.983852 4.356838 2.315783 4.650924 6.062892 5.518226 4.033225 5.108266 5.486090 2.295669 1.885449 5.411134 6.230657 5.696785 5.819436 0.000000 4.769346 3.639966 2.375989 2.805142 4.188725 5.009429 5.118213 6.259281 7.312086 7.320050 6.428906 6.706223 6.022197 5.728984 3.943730 1.427004 2.505971 5.753444 4.747767 7.126797 8.360193 7.134837 5.502637 6.714841 7.516337 8.027052 7.095902 0.000000 5.576485 4.330440 3.237885 3.865432 5.243942 5.976046 6.205066 7.330309 8.380589 8.351334 7.406685 7.658460 7.024575 6.458016 4.392113 2.013352 3.586091 6.828103 5.818224 8.185422 9.381849 8.108562 6.445412 7.733617 8.585583 9.073602 8.011116 1.086957 0.000000 5.038493 4.034648 2.717804 2.800736 4.133805 5.102500 4.871128 6.165152 7.222608 7.304466 6.481604 7.000639 6.185554 6.040570 4.461659 2.082870 2.282524 5.353615 4.403695 6.919393 8.332001 7.308822 5.729403 6.505161 7.162650 7.898447 7.192982 1.092565 1.781782 0.000000 4.957233 3.978226 2.682823 2.783948 4.087113 5.016698 4.865120 5.819875 6.984945 7.129315 6.380222 6.136482 5.415745 5.948454 4.409731 2.080392 2.326465 5.652751 4.401682 6.591848 8.200451 6.889555 4.726224 6.081855 7.095500 7.430887 7.139665 1.092518 1.782236 1.792947 0.000000 5.252046 5.442007 4.923794 4.170189 3.944315 4.517429 3.885389 3.287055 4.332640 4.884435 4.978693 2.380011 1.925498 5.971951 6.261644 5.633803 4.200293 4.941761 3.839138 3.813399 5.804293 4.411662 0.960000 3.490671 4.848477 3.990891 5.872674 5.662407 6.511535 6.049005 4.802345 0.000000 C13H15O4(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.13670000000008 AuxInfo=1/0/N:20,28,2,1,4,7,5,3,6,11,10,13,8,23,12,16,9,22/CRV:3.3,4.3,5.3,7.3,8.3,9.3,12.3,15.1,18.2/rA:32C3C3C3C3C3C3CCOCCO1C3HHOHHHCHH2OHHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10s11;s13;s20;s20;s20;s11;s16;s28;s28;s28;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8264705 0.3458275 0.2928644 -19.70856 -19.70411 -19.68072 -19.62892 -10.71107 -10.68719 -10.66112 -10.65189 -10.64516 -10.59929 -10.59677 -10.58803 -10.58237 -10.57875 -10.56890 -10.56444 -10.55240 -1.29388 -1.25737 -1.22630 -1.14576 -1.01823 -0.98764 -0.94696 -0.89913 -0.87955 -0.82653 -0.81716 -0.80472 -0.77321 -0.72359 -0.71357 -0.69100 -0.65518 -0.64186 -0.62443 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0.86858 0.87525 0.89015 0.89445 0.91628 0.92632 0.94258 0.96965 0.97892 0.99747 1.00913 1.02478 1.02995 1.06271 1.06572 1.07237 1.08874 1.09419 1.11537 1.12424 1.12907 1.16190 1.16652 1.17575 1.19880 1.20703 1.21679 1.22402 1.24774 1.26337 1.27348 1.30992 1.33585 1.36195 1.37459 1.39094 1.40328 1.40697 1.41325 1.43393 1.43462 1.44976 1.45834 1.47991 1.48216 1.49232 1.49419 1.50358 1.52033 1.53197 1.54160 1.55160 1.55662 1.56060 1.56748 1.57693 1.59132 1.59765 1.61084 1.61768 1.61946 1.62285 1.64090 1.64132 1.65657 1.66703 1.67004 1.68123 1.70342 1.70476 1.71948 1.72670 1.74078 1.74364 1.75967 1.77515 1.79439 1.80502 1.81244 1.83558 1.85161 1.85646 1.86896 1.87663 1.89215 1.90675 1.92612 1.94023 1.94307 1.94839 1.95712 1.97524 1.98563 1.99699 2.00693 2.02712 2.03167 2.05256 2.05912 2.06322 2.09065 2.10468 2.11413 2.11887 2.13966 2.14808 2.16565 2.17723 2.19867 2.23374 2.25135 2.27792 2.30351 2.32717 2.34279 2.36151 2.38145 2.39177 2.39909 2.40998 2.43054 2.43857 2.46159 2.47417 2.50013 2.51323 2.52312 2.54427 2.56060 2.56416 2.57470 2.57620 2.59261 2.60205 2.60693 2.62274 2.63120 2.63601 2.65059 2.66431 2.68075 2.68922 2.71846 2.72418 2.74545 2.75756 2.78787 2.79868 2.81537 2.84049 2.87907 2.88644 2.89687 2.90779 2.92661 2.94493 2.95620 2.97490 2.98144 2.99250 3.03741 3.04600 3.06011 3.07745 3.08869 3.09305 3.10575 3.13170 3.15124 3.16695 3.20016 3.23278 3.25017 3.27651 3.28959 3.29538 3.33431 3.35391 3.36579 3.38942 3.41472 3.42707 3.45754 3.47192 3.55884 3.57953 3.61393 3.63984 3.66668 3.69244 3.77309 3.80356 3.82117 3.83267 3.83941 3.86051 3.93694 3.94935 3.96449 4.04422 4.09992 4.13225 4.14624 4.16107 4.18592 4.20990 4.31161 4.40450 4.51418 4.83792 4.94862 4.99740 5.02662 5.06596 5.17286 5.31312 5.36337 5.37598 5.62282 5.85398 5.88653 5.96417 23.56147 23.76464 23.80704 23.84918 23.93388 23.94403 23.96047 23.98014 23.99700 24.04816 24.07690 24.16976 24.23599 49.95687 50.01071 50.01780 50.10784 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C C C C C C C O C C O C H H O H H H C H H O H H H H C H H H H -0.037859 -0.134736 0.211839 -0.119023 -0.131163 -0.080663 -0.198356 -0.122904 -0.312055 0.102735 -0.120264 -0.439088 0.493759 0.173375 0.174690 -0.356412 0.189674 0.238861 0.206458 -0.329795 0.252255 0.253140 -0.325814 0.176828 0.177259 0.180647 0.248097 -0.231381 0.178825 0.167773 0.166423 0.346873 1.00000 -1.5130 1.2443 -1.6404 2.5551 -75.3871 -60.4455 -93.6079 -12.0146 4.7073 -0.6191 1.0931 16.0346 -17.1277 -12.0146 4.7073 -0.6191 15.6172 35.4718 10.7095 -17.6477 -24.2395 -13.6229 -3.3976 -27.9906 20.0288 12.4037 -2995.2594 -999.0315 -481.3385 -186.8827 8.8108 -94.5971 -13.0800 11.2630 -59.5530 -540.9880 -647.2449 -244.6898 21.6288 2.2319 10.7840 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.13670000000008 AuxInfo=1/0/N:20,28,1,2,11,10,4,7,6,5,3,13,8,23,12,16,9/CRV:3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:32C3C3C3C3C3C3CCOCC3O1C3HHOHHHCHHOHHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s16;s28;s28;s28;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.370762 0.000000 2.397934 1.406308 0.000000 2.786721 2.436159 1.402941 0.000000 2.438236 2.813264 2.420339 1.386261 0.000000 1.411775 2.421506 2.787906 2.414051 1.410100 0.000000 3.828241 4.317822 3.793584 2.496852 1.505081 2.540705 0.000000 4.471593 5.182594 4.853568 3.667630 2.567260 3.123766 1.541182 0.000000 4.577619 5.589321 5.585845 4.565205 3.243025 3.229676 2.464474 1.434746 0.000000 3.775257 4.978580 5.293529 4.542743 3.171961 2.591425 2.969089 2.430464 1.334691 0.000000 2.428522 3.700069 4.219949 3.750575 2.502280 1.433814 2.978283 3.035100 2.488684 1.405337 0.000000 4.204096 4.960359 5.008467 4.324465 3.436288 3.327472 3.432991 2.414980 2.669091 2.887255 3.188926 0.000000 4.300599 4.898908 4.634614 3.682851 2.846221 3.225740 2.517782 1.526700 2.393767 3.007150 3.341748 1.202025 0.000000 1.084271 2.131246 3.385670 3.870870 3.414958 2.157092 4.694184 5.159324 5.004409 3.978807 2.612821 4.625894 4.952975 0.000000 2.148723 1.082490 2.147813 3.406809 3.895286 3.414348 5.399549 6.240679 6.602836 5.906111 4.576538 5.823251 5.866883 2.484748 0.000000 3.577166 2.319292 1.332164 2.415163 3.661823 4.117879 4.911693 6.008827 6.853041 6.618695 5.547985 6.117361 5.709373 4.448701 2.517593 0.000000 3.868551 3.420241 2.165419 1.081899 2.131036 3.390911 2.672346 3.887961 4.999034 5.224895 4.627804 4.833173 3.986639 4.952664 4.302426 2.706003 0.000000 4.189787 4.794789 4.384766 3.171314 2.146852 2.892413 1.094480 2.131536 2.535057 2.943095 3.047500 4.218110 3.413899 4.954396 5.855228 5.512502 3.360727 0.000000 4.567225 4.783228 3.953729 2.552128 2.129081 3.423729 1.090020 2.143453 3.339796 4.021488 4.043107 4.037489 2.942281 5.527540 5.837298 4.857541 2.263418 1.762349 0.000000 5.962936 6.585303 6.077439 4.773054 3.868137 4.610078 2.529812 1.521357 2.339787 3.628356 4.472093 3.461238 2.508412 6.675955 7.652012 7.116981 4.693632 2.871824 2.585693 0.000000 4.538504 5.826106 6.268069 5.579480 4.208269 3.501394 3.958578 3.347628 2.005991 1.085791 2.128489 3.678278 3.948447 4.531236 6.685094 7.599646 6.276598 3.751796 4.999058 4.320343 0.000000 3.355503 4.574879 5.067622 4.549289 3.318385 2.468090 3.524945 2.907491 2.171132 1.258626 1.450059 2.239323 2.810563 3.418213 5.403967 6.362828 5.345294 3.810500 4.529203 4.236801 1.832536 0.000000 4.852867 5.105252 4.529733 3.557800 3.197600 3.941744 2.914423 2.358827 3.570185 4.260255 4.420319 2.239614 1.326771 5.651071 6.031478 5.370084 3.562054 3.957536 2.859401 2.881561 5.241425 4.063304 0.000000 6.302694 6.716951 6.008918 4.675924 4.060914 5.034786 2.793740 2.153856 3.302086 4.516958 5.169495 3.855577 2.752560 7.122906 7.766624 6.897292 4.375947 3.328299 2.423960 1.089026 5.306874 4.993464 2.588964 0.000000 6.344911 7.002345 6.489983 5.146323 4.203848 4.950026 2.728398 2.139694 2.595166 3.835812 4.723919 4.359099 3.447575 7.044843 8.083757 7.539711 5.031551 2.649940 2.777009 1.091154 4.393380 4.702172 3.872774 1.778178 0.000000 6.570849 7.289851 6.893541 5.656927 4.691695 5.238601 3.475885 2.154060 2.542653 3.850151 4.895095 3.437921 2.751200 7.179550 8.332867 7.958756 5.647031 3.808168 3.635473 1.090916 4.370180 4.348050 3.242198 1.778672 1.778787 0.000000 2.600220 3.965439 4.775123 4.559764 3.435349 2.155220 4.035922 4.086023 3.351065 2.066313 1.087718 3.953167 4.311276 2.326150 4.657007 6.061845 5.514470 3.994712 5.098319 5.488564 2.300230 1.896596 5.413883 6.232036 5.693547 5.832245 0.000000 4.774299 3.642506 2.377708 2.808444 4.194211 5.016030 5.126682 6.279492 7.328664 7.332803 6.435323 6.673790 6.054134 5.734291 3.944621 1.428029 2.508592 5.751890 4.762831 7.139665 8.364678 7.205278 5.453498 6.724210 7.531535 8.039481 7.096001 0.000000 5.579632 4.330951 3.238220 3.868071 5.248678 5.981483 6.213331 7.351157 8.397554 8.364101 7.412437 7.627776 7.058232 6.461539 4.390605 2.013520 3.588932 6.825555 5.833793 8.199426 9.386839 8.180619 6.404963 7.745017 8.601415 9.087283 8.010154 1.086810 0.000000 5.001847 4.005584 2.703281 2.801177 4.120150 5.071925 4.874992 6.186891 7.223495 7.282886 6.442653 6.965680 6.226619 5.996808 4.429076 2.081822 2.312089 5.339335 4.431497 6.950957 8.291853 7.341692 5.689772 6.546047 7.192841 7.930125 7.135638 1.092409 1.782454 0.000000 5.006177 4.013776 2.701243 2.790337 4.113457 5.063288 4.879728 5.857684 7.028861 7.183624 6.434815 6.161924 5.490809 6.005261 4.445370 2.082526 2.301254 5.653001 4.405390 6.604113 8.252204 7.015810 4.709516 6.081879 7.100744 7.448879 7.196824 1.092193 1.782184 1.792129 0.000000 5.048810 5.212268 4.717272 3.985676 3.783157 4.352550 3.775014 3.212101 4.272545 4.814563 4.872278 2.326552 1.883281 5.779267 6.028849 5.448068 4.054668 4.835948 3.753898 3.774183 5.765427 4.376683 0.973131 3.473492 4.801590 3.975658 5.775690 5.583865 6.444958 5.992790 4.777278 0.000000 C13H15O4(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.13670000000008 AuxInfo=1/0/N:20,28,1,2,11,10,4,7,6,5,3,13,8,23,12,16,9/CRV:3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:32C3C3C3C3C3C3CCOCC3O1C3HHOHHHCHHOHHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s16;s28;s28;s28;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8362284 0.3490466 0.2954820 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 413 413 413 413 413 MxSgAt= 32 MxSgA2= 32. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 396 RedAO= T EigKep= 1.34D-04 NBF= 396 NBsUse= 396 1.00D-06 EigRej= -1.00D+00 NBFU= 396 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 413 413 413 413 413 MxSgAt= 32 MxSgA2= 32. 1 Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9670 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=3124985574. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 78606 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 15435038720 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 2.09D-14 1.01D-09 XBig12= 1.56D+02 8.71D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.09D-14 1.01D-09 XBig12= 1.43D+01 5.54D-01. 96 vectors produced by pass 2 Test12= 2.09D-14 1.01D-09 XBig12= 2.07D-01 5.51D-02. 96 vectors produced by pass 3 Test12= 2.09D-14 1.01D-09 XBig12= 1.29D-03 2.80D-03. 96 vectors produced by pass 4 Test12= 2.09D-14 1.01D-09 XBig12= 6.75D-06 1.91D-04. 96 vectors produced by pass 5 Test12= 2.09D-14 1.01D-09 XBig12= 2.64D-08 1.22D-05. 64 vectors produced by pass 6 Test12= 2.09D-14 1.01D-09 XBig12= 8.67D-11 5.87D-07. 12 vectors produced by pass 7 Test12= 2.09D-14 1.01D-09 XBig12= 2.73D-13 4.94D-08. 3 vectors produced by pass 8 Test12= 2.09D-14 1.01D-09 XBig12= 9.45D-16 3.54D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 655 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.121 -27.474 210.715 14.219 21.607 134.816 245.316 -25.024 197.463 11.657 20.627 138.721 -5.95275720e-01 4.89538105e-01 -6.45386701e-01 2.74120903e+02 -2.74741716e+01 2.10715220e+02 1.42186089e+01 2.16069792e+01 1.34815767e+02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 6 6 6 6 6 6 6 6 8 6 6 8 6 1 1 8 1 1 1 6 1 1 8 1 1 1 1 6 1 1 1 1 -0.000573626 0.000725783 0.000220922 -0.000782080 -0.001015734 -0.000156280 0.000612697 -0.000915616 -0.000114008 -0.001046972 -0.001256341 -0.000709238 0.000060043 0.001485220 0.001088490 0.000008866 -0.001219709 -0.000872461 0.000738466 0.000242381 -0.000449300 -0.000256997 -0.002754599 -0.008482272 -0.002392357 -0.004291603 -0.002172048 0.001276249 -0.001016942 0.000043739 -0.001613594 0.003003921 0.001497639 0.030213790 0.008451722 -0.045122947 -0.035502199 0.022874497 0.119189551 0.000066693 0.000115551 -0.000066959 0.000237681 0.000097328 -0.000023017 -0.000108936 0.000310194 0.000355455 0.000444746 0.000050980 -0.000036242 0.000031364 -0.000267423 -0.000046247 0.000030705 -0.000004192 -0.000338674 0.000789468 0.000818459 -0.000418670 0.000117292 -0.000091280 -0.000156406 -0.000597522 -0.001035201 -0.000805694 0.015313616 -0.022739267 -0.077629893 0.000271443 0.000261187 -0.000774547 -0.000242456 -0.000179980 -0.000368583 0.000142308 -0.000116781 0.000209843 0.000388502 0.000096759 -0.000063942 0.000396627 -0.000073625 -0.000493059 0.000075901 0.000070039 0.000017843 -0.000108223 -0.000135038 0.000019281 0.000000198 0.000172944 -0.000011455 -0.007991692 -0.001663634 0.016669179 0.119189551 0.016544473 (Enter /home/kwy/g16/l716.exe) Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Closed 1 1 1 -804.996451011044 -804.996451716732 -0.000000705688 -804.996451751649 -0.000000034918 -804.996451755319 -0.000000003670 -804.996451756142 -0.000000000823 -804.996451756175 -0.000000000033 -804.996451756194 -0.000000000019 -804.996451756 7 8.021009583335e+02 -4.405949249028e+03 1.526340170133e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15435038720 LenX= 15434686791 LenY= 15434515781 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 0.000 0.000 0.000 0.000 0.000 0.000 247.238 -25.832 198.020 13.128 20.097 138.034 (Enter /home/kwy/g16/l716.exe) Rotating derivatives to standard orientation. PT13153.900S 2022-01-22T01:17:12.000 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 C C C C C C C C O C C O C O C O C 0.135516 0.039954 0.211839 0.070651 -0.131163 -0.080663 0.246963 -0.122904 -0.312055 0.608129 0.127833 -0.439088 0.493759 -0.356412 0.204940 0.021060 0.281640 1.00000 -19.70545 -19.69695 -19.68184 -19.64918 -10.71020 -10.68516 -10.65666 -10.65359 -10.64650 -10.60004 -10.59713 -10.58845 -10.58320 -10.57782 -10.56941 -10.56510 -10.55098 -1.27825 -1.25167 -1.22738 -1.17842 -1.01838 -0.98595 -0.94532 -0.89824 -0.87914 -0.82605 -0.81663 -0.78806 -0.76636 -0.72347 -0.70996 -0.67783 -0.65119 -0.63882 -0.62437 -0.61477 -0.59979 -0.59039 -0.57708 -0.57002 -0.56638 -0.54351 -0.54148 -0.52495 -0.52207 -0.50492 -0.50144 -0.48447 -0.48064 -0.47386 -0.46632 -0.46046 -0.45426 -0.44617 -0.42948 -0.42255 -0.41196 -0.40807 -0.38016 -0.34023 -0.30913 -0.07454 -0.00718 0.02170 0.04157 0.05044 0.06437 0.08152 0.08459 0.09098 0.09845 0.10356 0.11626 0.12632 0.13647 0.14759 0.14926 0.15268 0.15683 0.16445 0.16860 0.17642 0.18642 0.20364 0.22132 0.22714 0.24768 0.25838 0.26291 0.28245 0.29093 0.29757 0.30630 0.31701 0.33311 0.33550 0.34494 0.35380 0.36178 0.36467 0.37693 0.38800 0.39631 0.40126 0.40868 0.41698 0.42351 0.43527 0.43966 0.45216 0.45732 0.46046 0.46945 0.48028 0.48588 0.49885 0.50240 0.50804 0.52413 0.52776 0.53549 0.53880 0.54947 0.55528 0.57031 0.57753 0.59674 0.59721 0.61125 0.61318 0.61893 0.62151 0.62548 0.62717 0.63714 0.64361 0.64719 0.65689 0.66213 0.67272 0.67949 0.68477 0.69894 0.70199 0.70884 0.71811 0.73558 0.74663 0.75716 0.78030 0.79680 0.80106 0.80692 0.82706 0.83581 0.85577 0.87070 0.87926 0.88863 0.89316 0.92341 0.93043 0.94580 0.96798 0.97833 0.99927 1.00688 1.02477 1.03349 1.06431 1.06576 1.07484 1.08989 1.09666 1.11644 1.12557 1.12901 1.16053 1.17132 1.18782 1.19469 1.20625 1.21755 1.22250 1.25251 1.25955 1.27219 1.32090 1.34231 1.35670 1.37638 1.39113 1.40168 1.41025 1.41513 1.43571 1.43619 1.44636 1.45817 1.47988 1.48569 1.48869 1.49404 1.50246 1.52072 1.53191 1.54048 1.55153 1.55279 1.55951 1.56718 1.58011 1.59021 1.59957 1.61080 1.61262 1.61847 1.62504 1.63915 1.64544 1.65833 1.66389 1.66666 1.68451 1.70259 1.70501 1.72208 1.73054 1.74166 1.74875 1.75996 1.77418 1.79297 1.79893 1.81035 1.83048 1.84753 1.85774 1.86812 1.87788 1.89255 1.91781 1.93082 1.93891 1.94586 1.95068 1.95449 1.96319 1.97970 1.99434 2.00725 2.02491 2.02783 2.05173 2.05876 2.06692 2.08742 2.10368 2.11447 2.11879 2.13978 2.14644 2.16558 2.17539 2.20199 2.23701 2.24937 2.27484 2.30485 2.32639 2.34357 2.36115 2.38051 2.39033 2.40021 2.40752 2.43401 2.43963 2.46010 2.47049 2.49898 2.51487 2.52063 2.54445 2.55983 2.56390 2.57325 2.57814 2.58926 2.60514 2.60697 2.62248 2.62864 2.63333 2.64773 2.66561 2.68010 2.69080 2.71798 2.72597 2.73898 2.75769 2.78812 2.79532 2.81215 2.83992 2.87977 2.88479 2.89740 2.90853 2.91856 2.94988 2.96035 2.97255 2.97984 2.99205 3.00991 3.04574 3.06396 3.08626 3.08985 3.09973 3.11348 3.13036 3.14972 3.15769 3.17436 3.21791 3.23130 3.26844 3.29576 3.31073 3.33441 3.35306 3.37053 3.41329 3.42412 3.44497 3.46411 3.49708 3.55856 3.57906 3.63766 3.64228 3.65990 3.69639 3.77102 3.79784 3.80303 3.82622 3.83684 3.84308 3.88689 3.94320 3.96279 4.04212 4.09940 4.13318 4.15036 4.16152 4.18026 4.20975 4.32111 4.40033 4.50642 4.83695 4.95709 4.99604 5.03042 5.06847 5.18739 5.30670 5.37353 5.38289 5.63958 5.83790 5.85471 5.91832 23.56552 23.77358 23.81114 23.85989 23.93566 23.94386 23.95930 23.98154 23.99811 24.04658 24.07449 24.16666 24.23394 49.95230 50.01022 50.01774 50.09881 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C C C C C C C O C C O C H H O H H H C H H O H H H H C H H H H -0.036168 -0.135716 0.213474 -0.114796 -0.131683 -0.093710 -0.193293 -0.138118 -0.316052 0.085100 -0.100723 -0.381679 0.502309 0.173975 0.175144 -0.355444 0.190218 0.239067 0.205624 -0.324714 0.251730 0.253101 -0.355705 0.176364 0.175843 0.178272 0.248717 -0.230988 0.179206 0.168612 0.167272 0.324763 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 C C C C C C C C O C C O C O C O C 0.137807 0.039428 0.213474 0.075422 -0.131683 -0.093710 0.251397 -0.138118 -0.316052 0.589931 0.147994 -0.381679 0.502309 -0.355444 0.205765 -0.030942 0.284101 1.00000 -9.70175579e-01 -7.13201049e-01 -1.74625171e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5959 2.0087 -1.7270 3.0926 -73.5544 -62.8802 -93.3766 -13.0619 3.6096 -0.0268 3.0493 13.7236 -16.7729 -13.0619 3.6096 -0.0268 17.9130 42.5954 11.4000 -15.7996 -22.6720 -13.5162 -4.1231 -24.3812 12.5019 12.6523 -2941.6979 -1007.7175 -474.5280 -193.9535 -10.6601 -99.6738 -3.7050 9.2959 -51.0272 -542.7286 -635.1850 -253.9555 22.4365 11.3633 5.2130 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -804.9964518 6.041E-9 7.69E-6 -11.3006192,4.1339784,7.1666408,-1.7905743,3.4929541,10.9727564 C01 [X(C13H15O4)] 0.4907868 1.006614 0.4756541 0.|0.|0.|0.|0.|0. -0.000001193 -0.000000211 0.000000294 0.000000588 -0.000000154 0.000000133 0.000009635 0.000002415 -0.000000413 0.000000162 0.000001376 0.000000928 -0.000005171 0.000000900 0.000000652 -0.000003712 -0.000000475 0.000002499 -0.000000888 0.000000673 0.000000685 0.000003201 0.000000955 -0.000001614 -0.000004246 -0.000002333 0.000004178 -0.000005910 -0.000002264 -0.000000094 -0.000002903 0.000000181 -0.000003032 -0.000016041 -0.000005997 0.000040890 0.000024206 0.000018924 -0.000023258 -0.000003261 -0.000001422 0.000000672 -0.000001001 -0.000000467 0.000000155 -0.000010965 -0.000002714 0.000001206 0.000001613 0.000001843 0.000000370 0.000000179 0.000001226 0.000001820 0.000003213 0.000001834 0.000000308 0.000001038 0.000004161 -0.000001947 -0.000003591 -0.000002464 0.000001517 -0.000005941 -0.000001154 0.000004975 0.000000390 -0.000026407 -0.000027293 0.000000657 0.000002922 -0.000000716 0.000000943 0.000001400 0.000001292 -0.000000332 -0.000000249 -0.000000996 -0.000004311 -0.000001570 0.000002141 0.000009324 0.000003572 -0.000001741 0.000006777 0.000002718 -0.000000878 0.000002757 0.000003883 0.000001028 0.000002552 -0.000002069 -0.000001818 0.000002234 0.000000965 -0.000001944 220.13670000000008 AuxInfo=1/0/N:20,28,1,2,11,10,4,7,6,5,3,13,8,23,12,16,9/CRV:3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:32C3C3C3C3C3C3CCOCC3O1C3HHOHHHCHHOHHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s16;s28;s28;s28;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-LOCALHOST KWY Title Card Required ES64L-G16RevA.03 90 C1[X(C13H15O4)] RM062X 6-311G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-311G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.13670000000008 AuxInfo=1/0/N:20,28,1,2,11,10,4,7,6,5,3,13,8,23,12,16,9/CRV:3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:32C3C3C3C3C3C3CCOCC3O1C3HHOHHHCHHOHHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s16;s28;s28;s28;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 12 12 12 12 12 12 12 12 16 12 12 16 12 1 1 16 1 1 1 12 1 1 16 1 1 1 1 12 1 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 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 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 (Enter /home/kwy/g16/l101.exe) Structure from the checkpoint file: "Carbonyl_Prot_TS2_upper.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 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 10 10 10 11 11 12 13 16 20 20 20 23 28 28 28 2 6 14 3 15 4 16 5 17 6 7 11 8 18 19 9 13 20 10 11 21 22 22 27 13 23 28 24 25 26 32 29 30 31 1.3708 1.4118 1.0843 1.4063 1.0825 1.4029 1.3322 1.3863 1.0819 1.4101 1.5051 1.4338 1.5412 1.0945 1.09 1.4347 1.5267 1.5214 1.3347 1.4053 1.0858 1.2586 1.4501 1.0877 1.202 1.3268 1.428 1.089 1.0912 1.0909 0.9731 1.0868 1.0924 1.0922 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 8 8 18 7 7 7 9 9 13 8 9 9 9 11 21 6 6 6 10 22 8 8 12 3 8 8 8 24 24 25 13 16 16 16 29 29 30 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 6 6 14 14 2 2 14 14 1 1 15 15 2 2 16 16 2 4 3 3 17 17 4 4 7 7 4 4 4 6 6 6 1 1 1 5 5 5 5 5 5 18 18 18 19 19 19 7 13 20 7 7 9 9 20 20 7 7 7 9 9 9 13 13 13 8 8 8 9 9 21 21 8 12 3 3 3 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 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 13 13 16 16 16 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 16 16 5 5 5 5 6 6 6 6 7 7 7 7 7 7 11 11 11 11 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 23 23 28 28 28 3 15 3 15 5 11 5 11 4 16 4 16 5 17 5 17 28 28 6 7 6 7 1 11 1 11 8 18 19 8 18 19 10 22 27 10 22 27 9 13 20 9 13 20 9 13 20 10 10 10 12 23 12 23 12 23 24 25 26 24 25 26 24 25 26 11 21 22 6 27 6 27 32 32 29 30 31 0.4241 -179.638 179.9923 -0.0697 -1.8487 -179.9926 178.5787 0.4348 0.6455 -179.8151 -179.2944 0.245 -0.2748 178.8019 -179.7743 -0.6976 -179.0874 0.4328 -1.1499 178.1084 179.7568 -0.985 2.1919 -179.7827 -177.0521 0.9733 126.5181 -112.82 5.2144 -54.238 66.424 -175.5416 -160.915 -98.1444 14.8091 21.0158 83.7864 -163.2601 82.9723 -36.9715 -160.4 -39.6679 -159.6118 76.9597 -154.9957 85.0604 -38.3681 -53.1202 68.2721 -173.7802 115.1775 -63.4925 -7.1181 174.2119 -121.0313 60.2987 62.8334 -56.9551 -176.5826 -176.2561 63.9553 -55.6722 -60.3349 179.8765 60.249 12.2837 179.4418 -65.1929 -5.5657 178.5313 -172.1709 11.9261 177.8974 -0.7645 -179.7909 61.5049 -61.0595 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.02611 0.00322 0.00456 0.00489 0.00650 0.00859 0.01279 0.01350 0.01406 0.01773 0.01909 0.01955 0.02064 0.02132 0.02279 0.02335 0.02749 0.02946 0.03436 0.03927 0.04232 0.04425 0.04508 0.04589 0.04785 0.05592 0.05929 0.06693 0.07796 0.08147 0.08499 0.08608 0.09395 0.10682 0.10770 0.11466 0.11981 0.12338 0.12401 0.12742 0.13414 0.14056 0.14601 0.15261 0.15953 0.16418 0.17269 0.18377 0.18895 0.18940 0.19146 0.19366 0.19894 0.20126 0.22435 0.23162 0.24322 0.27166 0.27810 0.29131 0.30778 0.32167 0.33345 0.33981 0.34133 0.34196 0.34733 0.34936 0.35002 0.35181 0.35557 0.35630 0.35906 0.36120 0.36325 0.36561 0.37022 0.37287 0.37644 0.39736 0.39737 0.43756 0.45005 0.45944 0.46351 0.48115 0.51221 0.53334 0.58601 0.92157 R23 R22 D72 D68 D69 1 0.63256 -0.36992 0.30752 -0.22295 -0.22265 D66 D37 D34 A38 D71 Angle between quadratic step and forces= 74.80 degrees. 1 2 0.00027503 0.00000008 0.00000004 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 2.59036 2.66787 2.04897 2.65754 2.04561 2.65118 2.51743 2.61965 2.04449 2.66470 2.84419 2.70952 2.91241 2.06827 2.05984 2.71128 2.88505 2.87495 2.52220 2.65570 2.05185 2.37846 2.74021 2.05549 2.27150 2.50723 2.69858 2.05796 2.06198 2.06153 1.83895 2.05377 2.06435 2.06395 2.11130 2.09490 2.07696 2.08415 2.12677 2.07227 2.09907 2.01991 2.16418 2.10131 2.10678 2.07498 2.08343 2.08359 2.11608 2.08651 2.04504 2.15115 2.00468 1.92601 1.90607 1.86254 1.88269 1.87726 1.95068 1.92522 1.94410 1.88185 1.82589 1.93318 2.14096 2.27795 1.94656 1.98374 2.03875 1.79029 2.29987 2.05427 2.03842 1.94291 1.66963 2.16554 1.94291 2.17448 2.07544 1.92156 1.89994 1.91988 1.90757 1.90866 1.90609 1.90190 1.84277 1.93157 1.93281 1.91561 1.91546 1.92403 0.00740 -3.13527 3.14146 -0.00122 -0.03227 -3.14146 3.11679 0.00759 0.01127 -3.13837 -3.12928 0.00428 -0.00480 3.12068 -3.13765 -0.01218 -3.12566 0.00755 -0.02007 3.10858 3.13735 -0.01719 0.03826 -3.13780 -3.09014 0.01699 2.20816 -1.96908 0.09101 -0.94663 1.15932 -3.06378 -2.80850 -1.71294 0.25847 0.36680 1.46235 -2.84943 1.44814 -0.64528 -2.79951 -0.69233 -2.78575 1.34320 -2.70519 1.48458 -0.66965 -0.92712 1.19157 -3.03304 2.01023 -1.10815 -0.12423 3.04057 -2.11239 1.05241 1.09665 -0.99405 -3.08195 -3.07625 1.11623 -0.97166 -1.05304 3.13944 1.05154 0.21439 3.13185 -1.13783 -0.09714 3.11596 -3.00495 0.20815 3.10489 -0.01334 -3.13794 1.07346 -1.06569 -0.00000 -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 0.00005 0.00003 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 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 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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 -0.00001 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 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0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00003 -0.00003 0.00001 0.00002 -0.00002 -0.00008 0.00002 0.00002 0.00002 0.00002 0.00000 0.00002 -0.00011 0.00005 -0.00000 -0.00002 0.00007 0.00004 0.00001 -0.00000 0.00005 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00005 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00000 -0.00007 -0.00016 -0.00004 -0.00013 0.00005 0.00011 0.00002 0.00008 -0.00002 0.00005 -0.00009 -0.00001 0.00053 0.00059 -0.00004 0.00000 -0.00012 -0.00007 0.00009 0.00018 0.00004 0.00014 -0.00032 -0.00033 -0.00031 -0.00027 -0.00028 -0.00026 0.00022 0.00021 0.00017 0.00013 0.00012 0.00008 0.00005 0.00012 0.00008 0.00006 0.00013 0.00009 0.00004 0.00011 0.00006 0.00024 0.00011 0.00018 -0.00002 0.00008 0.00003 0.00013 0.00001 0.00011 0.00005 0.00004 0.00005 0.00009 0.00008 0.00009 0.00011 0.00010 0.00011 -0.00023 -0.00026 -0.00027 -0.00007 -0.00001 -0.00003 0.00002 -0.00005 0.00005 -0.00088 -0.00088 -0.00090 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00000 0.00002 0.00001 0.00000 0.00004 0.00007 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00003 -0.00003 0.00001 0.00002 -0.00002 -0.00008 0.00002 0.00002 0.00002 0.00002 0.00000 0.00002 -0.00011 0.00005 -0.00000 -0.00002 0.00007 0.00004 0.00001 -0.00000 0.00005 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00005 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00000 -0.00007 -0.00016 -0.00004 -0.00013 0.00005 0.00011 0.00002 0.00008 -0.00002 0.00005 -0.00009 -0.00001 0.00053 0.00059 -0.00004 0.00000 -0.00012 -0.00007 0.00009 0.00018 0.00004 0.00014 -0.00032 -0.00033 -0.00031 -0.00027 -0.00028 -0.00026 0.00022 0.00021 0.00017 0.00013 0.00012 0.00008 0.00005 0.00012 0.00008 0.00006 0.00013 0.00009 0.00004 0.00011 0.00006 0.00024 0.00011 0.00018 -0.00002 0.00008 0.00003 0.00013 0.00001 0.00011 0.00005 0.00004 0.00005 0.00009 0.00008 0.00009 0.00011 0.00010 0.00011 -0.00023 -0.00026 -0.00027 -0.00007 -0.00001 -0.00003 0.00002 -0.00005 0.00005 -0.00088 -0.00088 -0.00090 2.59037 2.66786 2.04897 2.65754 2.04561 2.65118 2.51743 2.61965 2.04449 2.66470 2.84419 2.70951 2.91242 2.06826 2.05984 2.71128 2.88502 2.87495 2.52219 2.65571 2.05185 2.37847 2.74023 2.05549 2.27154 2.50730 2.69859 2.05796 2.06198 2.06153 1.83895 2.05378 2.06435 2.06395 2.11129 2.09490 2.07696 2.08415 2.12676 2.07227 2.09907 2.01990 2.16418 2.10130 2.10679 2.07499 2.08343 2.08363 2.11605 2.08652 2.04506 2.15113 2.00460 1.92603 1.90609 1.86256 1.88271 1.87727 1.95070 1.92511 1.94415 1.88185 1.82588 1.93325 2.14100 2.27796 1.94656 1.98378 2.03874 1.79026 2.29985 2.05426 2.03843 1.94291 1.66960 2.16555 1.94291 2.17447 2.07545 1.92157 1.89993 1.91988 1.90757 1.90865 1.90609 1.90184 1.84277 1.93158 1.93281 1.91561 1.91546 1.92404 0.00740 -3.13525 3.14143 -0.00122 -0.03234 3.14156 3.11674 0.00746 0.01131 -3.13826 -3.12925 0.00436 -0.00482 3.12073 -3.13774 -0.01219 -3.12514 0.00814 -0.02011 3.10858 3.13723 -0.01726 0.03835 -3.13762 -3.09010 0.01712 2.20784 -1.96941 0.09070 -0.94690 1.15903 -3.06404 -2.80828 -1.71273 0.25863 0.36692 1.46247 -2.84935 1.44819 -0.64516 -2.79943 -0.69227 -2.78562 1.34329 -2.70514 1.48469 -0.66959 -0.92688 1.19168 -3.03285 2.01021 -1.10808 -0.12421 3.04070 -2.11238 1.05252 1.09670 -0.99401 -3.08190 -3.07616 1.11631 -0.97158 -1.05293 3.13954 1.05165 0.21416 3.13159 -1.13810 -0.09721 3.11594 -3.00498 0.20817 3.10485 -0.01329 -3.13883 1.07258 -1.06659 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000005 0.001265 0.000275 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.889758e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 10 10 10 11 11 12 13 16 20 20 20 23 28 28 28 2 6 14 3 15 4 16 5 17 6 7 11 8 18 19 9 13 20 10 11 21 22 22 27 13 23 28 24 25 26 32 29 30 31 1.3708 1.4118 1.0843 1.4063 1.0825 1.4029 1.3322 1.3863 1.0819 1.4101 1.5051 1.4338 1.5412 1.0945 1.09 1.4347 1.5267 1.5214 1.3347 1.4053 1.0858 1.2586 1.4501 1.0877 1.202 1.3268 1.428 1.089 1.0912 1.0909 0.9731 1.0868 1.0924 1.0922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 5 5 5 8 8 18 7 7 7 9 9 13 8 9 9 9 11 21 6 6 6 10 22 8 8 12 3 8 8 8 24 24 25 13 16 16 16 29 29 30 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 10 10 10 10 10 11 11 11 11 11 13 13 13 16 20 20 20 20 20 20 23 28 28 28 28 28 28 6 14 14 3 15 15 4 16 16 5 17 17 6 7 7 5 11 11 8 18 19 18 19 19 9 13 20 13 20 20 10 11 21 22 21 22 10 22 27 27 27 12 23 23 28 24 25 26 25 26 26 32 29 30 31 30 31 31 120.9686 120.0289 119.0011 119.4128 121.8547 118.7325 120.268 115.7321 123.9982 120.396 120.7098 118.8879 119.372 119.3811 121.2426 119.5484 117.1722 123.2516 114.8597 110.3522 109.2096 106.7156 107.8702 107.5593 111.7658 110.307 111.3886 107.8221 104.6158 110.7632 122.668 130.5171 111.5297 113.6597 116.8119 102.5759 131.7728 117.7009 116.7929 111.3203 95.6629 124.0765 111.3204 124.5886 118.9138 110.0971 108.8584 110.0012 109.2956 109.3581 109.211 108.9706 105.583 110.671 110.7421 109.7564 109.7479 110.2389 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 6 6 14 14 2 2 14 14 1 1 15 15 2 2 16 16 2 4 3 3 17 17 4 4 7 7 4 4 4 6 6 6 1 1 1 5 5 5 5 5 5 18 18 18 19 19 19 7 13 20 7 7 9 9 20 20 7 7 7 9 9 9 13 13 13 8 8 8 9 9 21 21 8 12 3 3 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 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 13 13 16 16 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 16 16 5 5 5 5 6 6 6 6 7 7 7 7 7 7 11 11 11 11 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 23 23 28 28 3 15 3 15 5 11 5 11 4 16 4 16 5 17 5 17 28 28 6 7 6 7 1 11 1 11 8 18 19 8 18 19 10 22 27 10 22 27 9 13 20 9 13 20 9 13 20 10 10 10 12 23 12 23 12 23 24 25 26 24 25 26 24 25 26 11 21 22 6 27 6 27 32 32 29 30 0.4241 -179.638 179.9923 -0.0697 -1.8487 180.0074 178.5787 0.4348 0.6455 -179.8151 -179.2944 0.245 -0.2748 178.8019 -179.7743 -0.6976 -179.0874 0.4328 -1.1499 178.1084 179.7568 -0.985 2.1919 -179.7827 -177.0521 0.9733 126.5181 -112.82 5.2144 -54.238 66.424 -175.5416 -160.915 -98.1444 14.8091 21.0158 83.7864 -163.2601 82.9723 -36.9715 -160.4 -39.6679 -159.6118 76.9597 -154.9957 85.0604 -38.3681 -53.1202 68.2721 -173.7802 115.1775 -63.4925 -7.1181 174.2119 -121.0313 60.2987 62.8334 -56.9551 -176.5826 -176.2561 63.9553 -55.6722 -60.3349 179.8765 60.249 12.2837 179.4418 -65.1929 -5.5657 178.5313 -172.1709 11.9261 177.8974 -0.7645 -179.7909 61.5049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 413 A 396 A 396 664 413 62 62 1272.5171096765 32 32 32 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.370762 0.000000 2.397934 1.406308 0.000000 2.786721 2.436159 1.402941 0.000000 2.438236 2.813264 2.420339 1.386261 0.000000 1.411775 2.421506 2.787906 2.414051 1.410100 0.000000 3.828241 4.317822 3.793584 2.496852 1.505081 2.540705 0.000000 4.471593 5.182594 4.853568 3.667630 2.567260 3.123766 1.541182 0.000000 4.577619 5.589321 5.585845 4.565205 3.243025 3.229676 2.464474 1.434746 0.000000 3.775257 4.978580 5.293529 4.542743 3.171961 2.591425 2.969089 2.430464 1.334691 0.000000 2.428522 3.700069 4.219949 3.750575 2.502280 1.433814 2.978283 3.035100 2.488684 1.405337 0.000000 4.204096 4.960359 5.008467 4.324465 3.436288 3.327472 3.432991 2.414980 2.669091 2.887255 3.188926 0.000000 4.300599 4.898908 4.634614 3.682851 2.846221 3.225740 2.517782 1.526700 2.393767 3.007150 3.341748 1.202025 0.000000 1.084271 2.131246 3.385670 3.870870 3.414958 2.157092 4.694184 5.159324 5.004409 3.978807 2.612821 4.625894 4.952975 0.000000 2.148723 1.082490 2.147813 3.406809 3.895286 3.414348 5.399549 6.240679 6.602836 5.906111 4.576538 5.823251 5.866883 2.484748 0.000000 3.577166 2.319292 1.332164 2.415163 3.661823 4.117879 4.911693 6.008827 6.853041 6.618695 5.547985 6.117361 5.709373 4.448701 2.517593 0.000000 3.868551 3.420241 2.165419 1.081899 2.131036 3.390911 2.672346 3.887961 4.999034 5.224895 4.627804 4.833173 3.986639 4.952664 4.302426 2.706003 0.000000 4.189787 4.794789 4.384766 3.171314 2.146852 2.892413 1.094480 2.131536 2.535057 2.943095 3.047500 4.218110 3.413899 4.954396 5.855228 5.512502 3.360727 0.000000 4.567225 4.783228 3.953729 2.552128 2.129081 3.423729 1.090020 2.143453 3.339796 4.021488 4.043107 4.037489 2.942281 5.527540 5.837298 4.857541 2.263418 1.762349 0.000000 5.962936 6.585303 6.077439 4.773054 3.868137 4.610078 2.529812 1.521357 2.339787 3.628356 4.472093 3.461238 2.508412 6.675955 7.652012 7.116981 4.693632 2.871824 2.585693 0.000000 4.538504 5.826106 6.268069 5.579480 4.208269 3.501394 3.958578 3.347628 2.005991 1.085791 2.128489 3.678278 3.948447 4.531236 6.685094 7.599646 6.276598 3.751796 4.999058 4.320343 0.000000 3.355503 4.574879 5.067622 4.549289 3.318385 2.468090 3.524945 2.907491 2.171132 1.258626 1.450059 2.239323 2.810563 3.418213 5.403967 6.362828 5.345294 3.810500 4.529203 4.236801 1.832536 0.000000 4.852867 5.105252 4.529733 3.557800 3.197600 3.941744 2.914423 2.358827 3.570185 4.260255 4.420319 2.239614 1.326771 5.651071 6.031478 5.370084 3.562054 3.957536 2.859401 2.881561 5.241425 4.063304 0.000000 6.302694 6.716951 6.008918 4.675924 4.060914 5.034786 2.793740 2.153856 3.302086 4.516958 5.169495 3.855577 2.752560 7.122906 7.766624 6.897292 4.375947 3.328299 2.423960 1.089026 5.306874 4.993464 2.588964 0.000000 6.344911 7.002345 6.489983 5.146323 4.203848 4.950026 2.728398 2.139694 2.595166 3.835812 4.723919 4.359099 3.447575 7.044843 8.083757 7.539711 5.031551 2.649940 2.777009 1.091154 4.393380 4.702172 3.872774 1.778178 0.000000 6.570849 7.289851 6.893541 5.656927 4.691695 5.238601 3.475885 2.154060 2.542653 3.850151 4.895095 3.437921 2.751200 7.179550 8.332867 7.958756 5.647031 3.808168 3.635473 1.090916 4.370180 4.348050 3.242198 1.778672 1.778787 0.000000 2.600220 3.965439 4.775123 4.559764 3.435349 2.155220 4.035922 4.086023 3.351065 2.066313 1.087718 3.953167 4.311276 2.326150 4.657007 6.061845 5.514470 3.994712 5.098319 5.488564 2.300230 1.896596 5.413883 6.232036 5.693547 5.832245 0.000000 4.774299 3.642506 2.377708 2.808444 4.194211 5.016030 5.126682 6.279492 7.328664 7.332803 6.435323 6.673790 6.054134 5.734291 3.944621 1.428029 2.508592 5.751890 4.762831 7.139665 8.364678 7.205278 5.453498 6.724210 7.531535 8.039481 7.096001 0.000000 5.579632 4.330951 3.238220 3.868071 5.248678 5.981483 6.213331 7.351157 8.397554 8.364101 7.412437 7.627776 7.058232 6.461539 4.390605 2.013520 3.588932 6.825555 5.833793 8.199426 9.386839 8.180619 6.404963 7.745017 8.601415 9.087283 8.010154 1.086810 0.000000 5.001847 4.005584 2.703281 2.801177 4.120150 5.071925 4.874992 6.186891 7.223495 7.282886 6.442653 6.965680 6.226619 5.996808 4.429076 2.081822 2.312089 5.339335 4.431497 6.950957 8.291853 7.341692 5.689772 6.546047 7.192841 7.930125 7.135638 1.092409 1.782454 0.000000 5.006177 4.013776 2.701243 2.790337 4.113457 5.063288 4.879728 5.857684 7.028861 7.183624 6.434815 6.161924 5.490809 6.005261 4.445370 2.082526 2.301254 5.653001 4.405390 6.604113 8.252204 7.015810 4.709516 6.081879 7.100744 7.448879 7.196824 1.092193 1.782184 1.792129 0.000000 5.048810 5.212268 4.717272 3.985676 3.783157 4.352550 3.775014 3.212101 4.272545 4.814563 4.872278 2.326552 1.883281 5.779267 6.028849 5.448068 4.054668 4.835948 3.753898 3.774183 5.765427 4.376683 0.973131 3.473492 4.801590 3.975658 5.775690 5.583865 6.444958 5.992790 4.777278 0.000000 C13H15O4(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 220.13670000000008 AuxInfo=1/0/N:20,28,1,2,11,10,4,7,6,5,3,13,8,23,12,16,9/CRV:3.3,4.3,5.3,7.3,9.3,10.3,11.3,12.3,15.1/rA:32C3C3C3C3C3C3CCOCC3O1C3HHOHHHCHHOHHHHCHHHH/rB:s1;s2;s3;s4;s1s5;s5;s7;s8;s9;s6s10;;s8s12;s1;s2;s3;s4;s7;s7;s8;s10;s10;s13;s20;s20;s20;s11;s16;s28;s28;s28;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8362284 0.3490466 0.2954820 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 396 RedAO= T EigKep= 1.34D-04 NBF= 396 NBsUse= 396 1.00D-06 EigRej= -1.00D+00 NBFU= 396 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 413 413 413 413 413 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -804.996451756181 -804.996451756 1 8.021009544892e+02 -4.405949247213e+03 1.526340172162e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 15435038720 LenX= 15434686791 LenY= 15434515781 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9670 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=3124985574. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 78606 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 15435038720 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 2.09D-14 1.01D-09 XBig12= 1.58D+02 8.92D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.09D-14 1.01D-09 XBig12= 1.44D+01 5.64D-01. 96 vectors produced by pass 2 Test12= 2.09D-14 1.01D-09 XBig12= 2.13D-01 5.71D-02. 96 vectors produced by pass 3 Test12= 2.09D-14 1.01D-09 XBig12= 1.30D-03 2.58D-03. 96 vectors produced by pass 4 Test12= 2.09D-14 1.01D-09 XBig12= 6.78D-06 1.66D-04. 96 vectors produced by pass 5 Test12= 2.09D-14 1.01D-09 XBig12= 2.63D-08 1.15D-05. 63 vectors produced by pass 6 Test12= 2.09D-14 1.01D-09 XBig12= 8.81D-11 6.37D-07. 12 vectors produced by pass 7 Test12= 2.09D-14 1.01D-09 XBig12= 2.74D-13 5.39D-08. 3 vectors produced by pass 8 Test12= 2.09D-14 1.01D-09 XBig12= 9.72D-16 3.62D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 654 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.950 -28.496 210.625 15.521 20.664 134.016 247.238 -25.832 198.020 13.128 20.097 138.034 (Enter /home/kwy/g16/l716.exe) PT6460.100S 2022-01-22T01:23:58.000 -19.70545 -19.69695 -19.68184 -19.64918 -10.71019 -10.68516 -10.65666 -10.65359 -10.64650 -10.60004 -10.59713 -10.58845 -10.58320 -10.57782 -10.56941 -10.56510 -10.55098 -1.27825 -1.25167 -1.22738 -1.17842 -1.01838 -0.98595 -0.94532 -0.89824 -0.87914 -0.82605 -0.81663 -0.78806 -0.76636 -0.72347 -0.70996 -0.67783 -0.65119 -0.63882 -0.62437 -0.61477 -0.59979 -0.59039 -0.57708 -0.57002 -0.56638 -0.54351 -0.54148 -0.52495 -0.52207 -0.50492 -0.50144 -0.48447 -0.48064 -0.47386 -0.46632 -0.46046 -0.45426 -0.44617 -0.42948 -0.42255 -0.41196 -0.40807 -0.38016 -0.34023 -0.30913 -0.07454 -0.00718 0.02170 0.04157 0.05044 0.06437 0.08152 0.08459 0.09098 0.09845 0.10356 0.11626 0.12632 0.13647 0.14759 0.14926 0.15268 0.15683 0.16445 0.16860 0.17642 0.18642 0.20364 0.22132 0.22714 0.24768 0.25838 0.26291 0.28245 0.29093 0.29757 0.30630 0.31701 0.33311 0.33550 0.34494 0.35380 0.36178 0.36467 0.37693 0.38800 0.39631 0.40126 0.40868 0.41698 0.42351 0.43527 0.43966 0.45216 0.45732 0.46046 0.46945 0.48028 0.48588 0.49885 0.50240 0.50804 0.52413 0.52776 0.53549 0.53880 0.54947 0.55528 0.57031 0.57753 0.59674 0.59721 0.61125 0.61318 0.61893 0.62151 0.62548 0.62717 0.63714 0.64361 0.64719 0.65689 0.66213 0.67272 0.67949 0.68477 0.69894 0.70199 0.70884 0.71811 0.73558 0.74663 0.75716 0.78030 0.79680 0.80106 0.80692 0.82706 0.83581 0.85577 0.87070 0.87926 0.88863 0.89316 0.92341 0.93043 0.94580 0.96798 0.97833 0.99927 1.00688 1.02477 1.03349 1.06431 1.06576 1.07484 1.08989 1.09666 1.11644 1.12557 1.12901 1.16053 1.17132 1.18782 1.19469 1.20625 1.21755 1.22250 1.25251 1.25955 1.27219 1.32090 1.34231 1.35670 1.37638 1.39113 1.40168 1.41025 1.41513 1.43571 1.43619 1.44636 1.45817 1.47988 1.48569 1.48869 1.49404 1.50246 1.52072 1.53191 1.54048 1.55153 1.55279 1.55951 1.56718 1.58011 1.59021 1.59957 1.61080 1.61262 1.61847 1.62504 1.63915 1.64544 1.65833 1.66389 1.66666 1.68451 1.70259 1.70501 1.72208 1.73054 1.74166 1.74875 1.75996 1.77418 1.79297 1.79893 1.81035 1.83048 1.84753 1.85774 1.86812 1.87788 1.89255 1.91781 1.93082 1.93891 1.94586 1.95068 1.95449 1.96319 1.97970 1.99434 2.00725 2.02491 2.02783 2.05173 2.05876 2.06692 2.08742 2.10368 2.11447 2.11879 2.13978 2.14644 2.16558 2.17539 2.20199 2.23701 2.24937 2.27484 2.30485 2.32639 2.34357 2.36115 2.38051 2.39033 2.40021 2.40752 2.43401 2.43963 2.46010 2.47049 2.49898 2.51487 2.52063 2.54445 2.55983 2.56390 2.57325 2.57814 2.58926 2.60514 2.60697 2.62248 2.62864 2.63333 2.64773 2.66561 2.68010 2.69080 2.71798 2.72597 2.73898 2.75769 2.78812 2.79532 2.81215 2.83992 2.87977 2.88479 2.89740 2.90853 2.91856 2.94988 2.96035 2.97255 2.97984 2.99205 3.00991 3.04574 3.06396 3.08626 3.08985 3.09973 3.11348 3.13036 3.14972 3.15769 3.17436 3.21791 3.23130 3.26844 3.29576 3.31073 3.33441 3.35306 3.37053 3.41329 3.42412 3.44497 3.46411 3.49708 3.55856 3.57906 3.63766 3.64228 3.65990 3.69639 3.77102 3.79784 3.80303 3.82622 3.83684 3.84308 3.88689 3.94320 3.96279 4.04212 4.09940 4.13318 4.15036 4.16152 4.18026 4.20975 4.32111 4.40033 4.50642 4.83695 4.95709 4.99604 5.03042 5.06847 5.18739 5.30670 5.37353 5.38289 5.63958 5.83790 5.85471 5.91832 23.56552 23.77358 23.81114 23.85989 23.93566 23.94386 23.95930 23.98154 23.99811 24.04658 24.07449 24.16666 24.23394 49.95230 50.01022 50.01774 50.09881 1-A. 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5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -784.2819 48.6858 67.5197 90.2782 131.9985 161.7616 171.5336 192.4299 226.4885 240.7924 250.9840 274.6906 300.7603 319.4908 325.7912 348.0837 391.8108 408.4077 461.9261 482.5085 520.2970 533.5492 543.1211 582.7139 603.3806 633.7814 663.7308 706.3790 730.1259 760.5243 775.0114 812.3656 815.8414 856.6128 870.7571 881.0883 892.4103 940.9765 984.1247 996.3854 997.9159 1075.0190 1102.0097 1116.1791 1145.9517 1173.3689 1182.9112 1191.6612 1192.1829 1208.3303 1215.3391 1220.4071 1228.9309 1256.6413 1280.5483 1312.5917 1332.8962 1367.8676 1371.8978 1398.2250 1409.9041 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