Gaussian 16 GINC-GRINYON ALCAMI Optimization Benzoximate CONF100 octanol EM64L-G16RevC.01 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 43 43 95 95 666 (5D, 7F) 6-311+G(d,p) 123 123 C1[X(C18H18ClNO5)] C1[X(C18H18ClNO5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 345.64929999999976 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;7;2;3;4;5;6;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4031,2.061,2.6242;.7064,-.2674,1.9139;.8814,.2813,-2.7358;-1.3103,-1.0894,-.0203;1.5188,-2.3377,-1.4916;-1.9138,.6288,-1.3151;.23,-2.2625,-1.0837;.8149,.034,-.4274;1.1692,.4346,.8563;1.2768,.74,-1.5455;-.0601,-1.1416,-.5821;1.9829,1.5511,1.0276;2.0871,1.8553,-1.3578;2.4297,2.2546,-.0753;-3.3476,-.0351,.4659;-2.1444,-.0988,-.3873;-3.6073,-.9778,1.461;-4.2425,1.0134,.2546;1.5869,-1.2895,2.383;1.2826,.9724,-3.9052;-4.756,-.8712,2.2287;-5.3831,1.1198,1.0317;-5.6427,.1759,2.0172;1.7767,-3.5998,-2.1018;3.2317,-3.619,-2.4964;2.4546,2.4325,-2.1945;3.0574,3.1258,.0567;-2.9266,-1.798,1.6426;-4.0449,1.7504,-.5126;2.4881,-.8709,2.8364;1.8775,-1.9687,1.5777;1.0416,-1.851,3.1391;2.3691,.981,-4.0207;.9096,1.9993,-3.9182;.8474,.4319,-4.7425;-4.9578,-1.6072,2.9957;-6.071,1.9386,.8678;-6.5376,.2565,2.6208;1.1346,-3.729,-2.9779;1.5536,-4.4067,-1.3974;3.8863,-3.514,-1.6303;3.4617,-4.5714,-2.9737;3.4668,-2.8257,-3.2071; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6461697/Gau-3667832.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6461697/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Benzoximate CONF100 octanol 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 35 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/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 R40 R41 R42 R43 R44 1 2 2 3 3 4 4 5 5 6 7 8 8 8 9 10 12 13 13 14 15 15 15 17 17 18 18 19 19 19 20 20 20 21 21 22 22 23 24 24 24 25 25 25 12 9 19 10 20 11 16 7 24 16 11 9 10 11 12 13 14 14 26 27 16 17 18 21 28 22 29 30 31 32 33 34 35 23 36 23 37 38 25 39 40 41 42 43 1.7279 1.3511 1.4283 1.3355 1.4164 1.3716 1.346 1.3539 1.4254 1.2014 1.2618 1.3907 1.4006 1.4737 1.3921 1.3913 1.3824 1.3862 1.0809 1.0818 1.4764 1.3951 1.3946 1.3858 1.0812 1.3842 1.082 1.0923 1.0928 1.0882 1.0927 1.0926 1.0875 1.3883 1.0819 1.3891 1.0819 1.0824 1.5076 1.0939 1.0941 1.0906 1.0899 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 A71 9 10 11 7 5 9 9 10 2 2 8 3 3 8 4 4 7 1 1 9 10 10 14 12 12 13 16 16 17 4 4 6 15 15 21 15 15 22 2 2 2 30 30 31 3 3 3 33 33 34 17 17 23 18 18 23 21 21 22 5 5 5 25 25 39 24 24 24 41 41 42 2 3 4 5 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 19 20 16 24 11 10 11 11 8 12 12 8 13 13 7 8 8 9 14 14 14 26 26 13 27 27 17 18 18 6 15 15 21 28 28 22 29 29 30 31 32 31 32 32 33 34 35 34 35 35 23 36 36 23 37 37 22 38 38 25 39 40 39 40 40 41 42 43 42 43 43 114.6913 118.9715 118.7666 110.5093 112.8259 120.5056 118.55 120.9437 119.0527 121.37 119.5758 116.1444 124.615 119.2374 113.9678 117.8919 127.8724 119.5116 120.5558 119.9242 119.9801 121.4415 118.5758 120.7732 120.0005 119.2259 122.3277 117.8883 119.784 122.5002 112.2821 125.2154 119.8309 121.0097 119.1588 120.093 120.1549 119.7509 111.7556 111.5066 106.7701 108.947 108.8327 108.9432 111.8889 111.8247 106.2493 109.3184 108.6848 108.7443 120.2029 119.6706 120.1264 120.0049 119.8005 120.1945 120.0816 119.9507 119.9678 107.3302 109.9494 109.9102 110.8192 110.8508 107.9879 111.7269 109.2265 111.6723 107.7738 108.5479 107.7388 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 19 19 9 9 9 20 20 10 10 10 16 16 11 11 24 7 7 7 5 5 10 10 11 11 9 9 11 11 9 9 10 10 2 2 8 8 3 3 8 8 1 1 9 9 10 10 26 26 17 17 18 18 16 16 18 18 16 16 17 17 15 15 28 28 15 15 29 29 17 17 36 36 18 18 37 37 5 5 5 39 39 39 40 40 40 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24 9 9 19 19 19 10 10 20 20 20 11 11 16 16 7 24 24 24 11 11 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 8 12 30 31 32 8 13 33 34 35 7 8 6 15 11 25 39 40 4 8 2 12 2 12 3 13 3 13 4 7 4 7 1 14 1 14 14 26 14 26 13 27 13 27 12 27 12 27 4 6 4 6 21 28 21 28 22 29 22 29 23 36 23 36 23 37 23 37 22 38 22 38 21 38 21 38 41 42 43 41 42 43 41 42 43 93.7013 -86.7313 68.3213 -53.8877 -172.7802 178.2355 -1.0997 61.8154 -61.2054 -179.7133 -127.9262 57.5492 10.5746 -169.9459 -177.4551 -178.6498 60.7295 -58.0135 -172.8079 1.0591 179.9649 0.3896 0.2748 -179.3004 -179.8821 -0.5091 -0.1995 179.1735 60.6653 -112.9932 -119.0234 67.3181 -0.4576 -179.4113 179.1075 0.1539 179.4028 -0.0049 0.0867 -179.321 -179.5225 0.7055 -0.58 179.648 0.4578 -179.7684 179.8824 -0.3439 -4.7504 174.7123 175.157 -5.3803 -179.7402 -0.029 0.3541 -179.9346 -179.7767 -0.1846 0.1331 179.7253 -0.5062 179.6253 179.7772 -0.0913 -0.4688 179.6182 179.9374 0.0244 0.1714 -179.8535 -179.9606 0.0144 0.318 -179.657 -179.7693 0.2557 61.2303 -179.6266 -60.5609 -178.7011 -59.5581 59.5077 -58.8088 60.3342 179.3999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 691 A 666 A 1061 691 2408.3531705504 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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= 666 RedAO= T EigKep= 1.16D-06 NBF= 666 NBsUse= 663 1.00D-06 EigRej= 8.19D-07 NBFU= 663 Berny optimization. local minimum Step number 22 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00186 0.00384 0.00628 0.00685 0.01266 0.01411 0.01517 0.01649 0.01775 0.01866 0.01968 0.02173 0.02201 0.02215 0.02222 0.02233 0.02237 0.02241 0.02251 0.02252 0.02256 0.02264 0.02271 0.02274 0.02281 0.02298 0.02313 0.02456 0.02891 0.03852 0.05526 0.05601 0.05710 0.05920 0.06588 0.06738 0.10166 0.10192 0.10651 0.10772 0.11205 0.13549 0.14516 0.15386 0.15928 0.15985 0.15993 0.15995 0.16000 0.16000 0.16000 0.16000 0.16002 0.16015 0.16046 0.16052 0.16091 0.16322 0.20645 0.21661 0.21994 0.22014 0.22659 0.22944 0.23771 0.24614 0.24758 0.24807 0.24921 0.24992 0.24994 0.25103 0.25198 0.25495 0.26183 0.28028 0.30613 0.31633 0.33403 0.33974 0.34337 0.34393 0.34467 0.34486 0.34517 0.34569 0.34717 0.34734 0.34805 0.34897 0.35036 0.35104 0.35654 0.35707 0.35756 0.35762 0.35770 0.35797 0.35869 0.36392 0.39443 0.40763 0.41414 0.42682 0.42844 0.43191 0.43336 0.44672 0.46529 0.46844 0.46942 0.47669 0.47742 0.48097 0.48239 0.49346 0.54143 0.55085 0.55327 0.57501 0.65355 0.82869 1.01713 -1.35992120e-05 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 R40 R41 R42 R43 R44 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 A71 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 3.32540 2.58584 2.73237 2.55336 2.70935 2.62653 2.59031 2.61981 2.73361 2.28549 2.40405 2.64541 2.66289 2.79345 2.64295 2.64103 2.62290 2.63037 2.04212 2.04659 2.79466 2.64845 2.64851 2.62983 2.04507 2.62691 2.04718 2.06658 2.06732 2.05854 2.06749 2.06714 2.05759 2.63735 2.04856 2.63901 2.04857 2.04950 2.85830 2.06800 2.06859 2.06622 2.06636 2.06605 2.00020 2.07669 2.06453 1.91992 1.96298 2.09828 2.07545 2.10941 2.08519 2.11294 2.08481 2.02886 2.16949 2.08465 1.97985 2.05857 2.24016 2.08885 2.09461 2.09972 2.09528 2.11080 2.07705 2.10361 2.09054 2.08903 2.12926 2.05929 2.09456 2.13273 1.95496 2.19545 2.08975 2.09484 2.09855 2.09369 2.08415 2.10535 1.93149 1.92847 1.85011 1.91788 1.91718 1.91774 1.93717 1.93764 1.83938 1.92374 1.91237 1.91165 2.09684 2.09003 2.09631 2.09379 2.09237 2.09703 2.09774 2.09270 2.09274 1.86162 1.89845 1.89964 1.94864 1.95180 1.90217 1.93720 1.90948 1.93548 1.89087 1.89838 1.89131 1.57825 -1.58730 1.06809 -1.06022 -3.13718 3.14028 0.01925 1.06690 -1.07916 3.13577 -2.21949 1.01641 0.21866 -2.93309 -3.04542 -3.12688 1.05211 -1.01827 -2.99408 0.04122 3.11935 0.00132 -0.01346 -3.13148 -3.12386 -0.00177 0.00878 3.13086 1.01162 -2.01956 -2.12112 1.13087 0.02367 -3.11718 3.14131 0.00046 3.12085 -0.01037 0.00043 -3.13078 3.14053 -0.00356 -0.00181 3.13729 0.00135 -3.13775 3.13277 -0.00633 0.17218 -2.98001 -2.98300 0.14799 3.12865 -0.00282 0.00092 -3.13055 -3.13286 0.01148 -0.00458 3.13976 0.00292 -3.13648 3.13437 -0.00503 0.00438 -3.13784 -3.13999 0.00098 -0.00313 3.14002 3.13626 -0.00377 -0.00054 3.13949 -3.14151 -0.00148 1.05629 -3.14117 -1.05595 3.12800 -1.06946 1.01575 -1.01862 1.06711 -3.13087 0.00003 0.00009 -0.00003 0.00008 0.00005 -0.00005 -0.00006 -0.00011 0.00003 0.00011 0.00007 -0.00012 -0.00010 -0.00005 -0.00009 -0.00000 -0.00004 -0.00006 -0.00002 0.00001 -0.00001 -0.00000 -0.00005 -0.00004 -0.00002 -0.00003 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00003 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-0.00006 0.00001 0.00001 0.00001 0.00002 -0.00004 -0.00003 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00018 0.00019 0.00014 0.00015 -0.00004 -0.00003 -0.00000 0.00001 0.00003 0.00003 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 3.32540 2.58585 2.73237 2.55337 2.70935 2.62653 2.59030 2.61980 2.73361 2.28549 2.40405 2.64541 2.66288 2.79345 2.64294 2.64103 2.62290 2.63036 2.04211 2.04660 2.79465 2.64845 2.64850 2.62983 2.04507 2.62691 2.04718 2.06658 2.06732 2.05854 2.06749 2.06714 2.05759 2.63735 2.04855 2.63901 2.04857 2.04950 2.85830 2.06800 2.06859 2.06622 2.06635 2.06604 2.00020 2.07668 2.06453 1.91993 1.96299 2.09828 2.07546 2.10941 2.08519 2.11294 2.08481 2.02886 2.16948 2.08466 1.97983 2.05858 2.24017 2.08885 2.09461 2.09973 2.09528 2.11081 2.07705 2.10361 2.09054 2.08903 2.12925 2.05929 2.09456 2.13273 1.95496 2.19544 2.08974 2.09484 2.09856 2.09368 2.08415 2.10535 1.93149 1.92847 1.85011 1.91787 1.91718 1.91773 1.93717 1.93764 1.83938 1.92374 1.91237 1.91166 2.09684 2.09004 2.09631 2.09379 2.09237 2.09703 2.09775 2.09270 2.09274 1.86162 1.89845 1.89963 1.94864 1.95180 1.90217 1.93719 1.90948 1.93547 1.89087 1.89838 1.89132 1.57822 -1.58733 1.06822 -1.06009 -3.13705 3.14031 0.01930 1.06687 -1.07919 3.13573 -2.21967 1.01624 0.21880 -2.93295 -3.04560 -3.12686 1.05213 -1.01825 -2.99410 0.04121 3.11930 0.00127 -0.01353 -3.13155 -3.12379 -0.00172 0.00887 3.13094 1.01158 -2.01961 -2.12119 1.13081 0.02368 -3.11716 3.14133 0.00048 3.12081 -0.01040 0.00041 -3.13080 3.14054 -0.00355 -0.00180 3.13729 0.00134 -3.13775 3.13275 -0.00634 0.17236 -2.97982 -2.98286 0.14814 3.12861 -0.00285 0.00091 -3.13054 -3.13283 0.01151 -0.00458 3.13976 0.00293 -3.13647 3.13436 -0.00503 0.00439 -3.13783 -3.13998 0.00098 -0.00313 3.14002 3.13626 -0.00377 -0.00055 3.13948 -3.14151 -0.00148 1.05630 -3.14115 -1.05594 3.12801 -1.06945 1.01577 -1.01861 1.06712 -3.13085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000029 0.001072 0.000207 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.049235e-07 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 R40 R41 R42 R43 R44 1 2 2 3 3 4 4 5 5 6 7 8 8 8 9 10 12 13 13 14 15 15 15 17 17 18 18 19 19 19 20 20 20 21 21 22 22 23 24 24 24 25 25 25 12 9 19 10 20 11 16 7 24 16 11 9 10 11 12 13 14 14 26 27 16 17 18 21 28 22 29 30 31 32 33 34 35 23 36 23 37 38 25 39 40 41 42 43 1.7597 1.3684 1.4459 1.3512 1.4337 1.3899 1.3707 1.3863 1.4466 1.2094 1.2722 1.3999 1.4091 1.4782 1.3986 1.3976 1.388 1.3919 1.0806 1.083 1.4789 1.4015 1.4015 1.3916 1.0822 1.3901 1.0833 1.0936 1.094 1.0893 1.0941 1.0939 1.0888 1.3956 1.084 1.3965 1.0841 1.0845 1.5125 1.0943 1.0947 1.0934 1.0935 1.0933 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A71 9 10 11 7 5 9 9 10 2 2 8 3 3 8 4 4 7 1 1 9 10 10 14 12 12 13 16 16 17 4 4 6 15 15 21 15 15 22 2 2 2 30 30 31 3 3 3 33 33 34 17 17 23 18 18 23 21 21 22 5 5 5 25 25 39 24 24 24 41 41 42 2 3 4 5 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 19 20 16 24 11 10 11 11 8 12 12 8 13 13 7 8 8 9 14 14 14 26 26 13 27 27 17 18 18 6 15 15 21 28 28 22 29 29 30 31 32 31 32 32 33 34 35 34 35 35 23 36 36 23 37 37 22 38 38 25 39 40 39 40 40 41 42 43 42 43 43 114.6032 118.9857 118.2887 110.0036 112.4704 120.2228 118.9148 120.8605 119.4724 121.0625 119.4511 116.2453 124.3025 119.4419 113.437 117.9473 128.352 119.6825 120.0122 120.3053 120.051 120.9401 119.0063 120.5278 119.7794 119.6926 121.9976 117.9885 120.0093 122.1966 112.0108 125.7898 119.7336 120.0257 120.2382 119.9595 119.4129 120.6274 110.6659 110.493 106.0037 109.8863 109.8463 109.8782 110.9916 111.0189 105.3885 110.2224 109.5708 109.5297 120.1401 119.7502 120.1096 119.9651 119.8839 120.151 120.1918 119.9028 119.9054 106.6628 108.7733 108.8411 111.6487 111.8299 108.9864 110.9932 109.4054 110.8948 108.3387 108.769 108.3643 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 9 9 9 20 20 10 10 10 16 16 11 11 24 7 7 7 5 5 10 10 11 11 9 9 11 11 9 9 10 10 2 2 8 8 3 3 8 8 1 1 9 9 10 10 26 26 17 17 18 18 16 16 18 18 16 16 17 17 15 15 28 28 15 15 29 29 17 17 36 36 18 18 37 37 5 5 5 39 39 39 40 40 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 9 9 19 19 19 10 10 20 20 20 11 11 16 16 7 24 24 24 11 11 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 8 12 30 31 32 8 13 33 34 35 7 8 6 15 11 25 39 40 4 8 2 12 2 12 3 13 3 13 4 7 4 7 1 14 1 14 14 26 14 26 13 27 13 27 12 27 12 27 4 6 4 6 21 28 21 28 22 29 22 29 23 36 23 36 23 37 23 37 22 38 22 38 21 38 21 38 41 42 43 41 42 43 41 42 90.427 -90.9455 61.1973 -60.7461 -179.747 179.925 1.1031 61.129 -61.8314 179.6661 -127.1677 58.2361 12.5283 -168.0538 -174.4899 -179.1571 60.2817 -58.3427 -171.5484 2.362 178.7256 0.0759 -0.771 -179.4207 -178.9839 -0.1014 0.5028 179.3853 57.9618 -115.7125 -121.5315 64.7942 1.3563 -178.6012 179.984 0.0265 178.8114 -0.594 0.0248 -179.3806 179.9389 -0.2039 -0.1038 179.7534 0.0776 -179.7797 179.4945 -0.3628 9.8654 -170.7418 -170.9134 8.4794 179.2584 -0.1614 0.0525 -179.3673 -179.4996 0.6578 -0.2623 179.8951 0.1675 -179.7069 179.5861 -0.2884 0.2511 -179.7848 -179.9082 0.056 -0.1794 179.91 179.6946 -0.2161 -0.0312 179.8795 -179.9953 -0.0846 60.5211 -179.9756 -60.5017 179.2211 -61.2756 58.1983 -58.3627 61.1406 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3 -0.0451168299 PCM SMD-Coulomb. 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0.000000 8.945741 7.313339 8.139403 5.740784 9.084412 4.910516 7.822806 7.401946 7.565844 8.005341 6.966663 8.301008 8.699714 8.832083 3.399711 4.615252 3.880750 2.146909 8.501707 9.020845 3.402960 1.084056 2.155506 10.056938 11.381977 9.328256 9.547845 4.962930 2.482139 9.361968 8.785679 8.405442 10.003290 8.719789 9.184110 4.298671 0.000000 9.030895 7.176252 9.243682 6.030080 9.482459 6.113352 8.166991 7.969458 7.854561 8.915679 7.392816 8.705161 9.664980 9.563572 3.872079 5.350212 3.396893 3.394641 8.105381 10.364212 2.152483 2.153304 1.084547 10.408751 11.779634 10.481179 10.317590 4.292007 4.295591 8.995690 8.485218 7.695716 11.251536 10.236617 10.599638 2.480126 2.481731 0.000000 8.234529 6.113360 3.910552 4.678061 2.075821 5.530607 2.568816 4.545068 5.696865 4.630300 3.722646 6.704998 5.834782 6.760640 6.791410 5.544176 7.221864 7.806595 6.006049 4.639949 8.535235 9.032041 9.356179 1.094336 2.169482 6.257144 7.723829 6.706238 7.767499 6.579069 5.020771 6.649600 4.809576 5.659101 4.338312 9.040791 9.859325 10.385002 0.000000 7.835678 5.551454 4.875460 4.635014 2.076912 6.125381 2.554645 4.654864 5.467648 5.160437 3.766654 6.558922 6.307810 6.920275 6.888961 5.810200 6.978888 8.100437 5.064810 5.860324 8.245386 9.209714 9.274166 1.094652 2.171964 6.934066 7.892872 6.239942 8.288347 5.628137 3.986395 5.560485 5.934732 6.845988 5.801765 8.553832 10.150691 10.256935 1.781939 0.000000 7.335638 5.934900 4.938784 5.999208 2.635951 7.185950 3.923953 4.898067 5.511845 5.005009 4.755927 6.145787 5.700725 6.229312 8.356742 7.101424 8.551142 9.557105 5.309417 5.587544 9.887208 10.765578 10.914049 2.160624 1.093396 6.143165 6.985051 7.793591 9.633026 5.393095 4.340313 6.082821 5.194804 6.602812 5.765453 10.222622 11.692245 11.936723 3.078942 2.515669 0.000000 8.901683 7.253968 5.440288 6.667443 3.330126 7.690877 4.443230 5.939725 6.815213 5.909410 5.514469 7.562249 6.765521 7.538146 8.956121 7.687453 9.241130 10.072080 6.747170 5.895376 10.566167 11.296335 11.520289 2.140679 1.093469 7.072860 8.332582 8.559069 10.071485 6.992265 5.709106 7.446267 5.585089 6.983510 5.741830 10.948696 12.173620 12.543540 2.507266 2.509228 1.773002 0.000000 7.760118 6.461506 3.991622 6.029829 2.634296 6.685084 3.930876 4.793517 5.738562 4.458140 4.719320 6.301825 5.175210 6.053375 8.273695 6.883314 8.747002 9.306866 6.211211 4.294657 10.126342 10.611065 10.980288 2.159327 1.093304 5.371368 6.795889 8.167880 9.186866 6.377351 5.303448 7.088945 3.865767 5.366300 4.293978 10.629192 11.437511 12.043218 2.510260 3.079847 1.777663 1.773214 0.000000 C18H18ClNO5 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 0 0 0 0 0 345.64929999999976 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;7;2;3;4;5;6;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9582,4.1966,-.3035;.0713,1.6053,-1.4036;-1.9709,-1.2313,1.7903;.9873,-1.0305,-.5948;-2.3683,-1.766,-1.0886;1.263,-1.1203,1.6467;-.9923,-1.9337,-1.0662;-.9893,.1915,.2069;-.7322,1.4691,-.3044;-1.7926,.035,1.354;-.3961,-.9815,-.4693;-1.2778,2.5877,.3337;-2.328,1.1655,1.9772;-2.0672,2.4331,1.4648;3.1771,-.7578,.2514;1.7452,-.9813,.5463;3.6268,-.4182,-1.0318;4.0924,-.8789,1.3058;-.6285,1.5739,-2.6684;-2.7768,-1.4582,2.9542;4.9838,-.2035,-1.2532;5.4471,-.6673,1.0767;5.8938,-.3292,-.2025;-2.9999,-2.9345,-1.6616;-4.488,-2.6634,-1.6688;-2.939,1.0742,2.8638;-2.4821,3.3055,1.9545;2.919,-.3146,-1.8439;3.734,-1.1401,2.2941;-1.346,2.3966,-2.7331;-1.1455,.6183,-2.7964;.135,1.6878,-3.437;-3.802,-1.1111,2.7947;-2.3443,-.9695,3.8321;-2.7756,-2.5371,3.1006;5.3315,.0639,-2.2446;6.1545,-.7647,1.8924;6.9507,-.1624,-.3797;-2.7512,-3.8058,-1.048;-2.6091,-3.0876,-2.6726;-4.7229,-1.7832,-2.2734;-5.0118,-3.5234,-2.0951;-4.8599,-2.5022,-.6534; 0.2420443 0.1467044 0.1226030 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= 678 675 677 678 678 MxSgAt= 43 MxSgA2= 43. 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= 666 RedAO= T EigKep= 1.32D-06 NBF= 666 NBsUse= 663 1.00D-06 EigRej= 8.46D-07 NBFU= 663 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= 678 678 678 678 678 MxSgAt= 43 MxSgA2= 43. 1 -7.87667469e-01 -3.37326112e-01 7.49024099e-03 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 17 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004357542 0.005224818 0.013339950 -0.008986441 -0.002567338 0.008617067 -0.004835745 -0.006882468 -0.006151572 -0.002424805 -0.011347581 0.009802558 0.016267891 0.004132210 -0.002492153 0.002888587 0.010876852 -0.012895427 -0.014425797 -0.009487470 0.000163990 -0.001291648 -0.002003930 -0.000759210 0.003095638 0.003211011 -0.006006109 0.002382493 0.002080546 0.005708535 0.004822758 0.008560114 0.000908552 -0.001921666 -0.000073962 -0.006393254 0.002461436 0.003940620 -0.003583432 0.003433141 0.003888806 -0.000515199 0.002020733 -0.000167056 -0.001081974 -0.011097138 0.001207535 0.005921932 0.002297109 -0.004580233 0.002262123 -0.000769548 0.004419101 -0.003157244 0.005390131 -0.008618294 0.005386033 0.002404406 0.004196474 -0.009967095 -0.000731098 -0.003143556 0.003270827 -0.003002186 0.003382314 -0.000916104 -0.004467995 0.000428361 0.002953932 0.003066825 -0.010854976 -0.005348548 0.003354182 -0.000397661 -0.001281324 -0.000434852 -0.000552919 -0.000456701 0.000433175 0.000810624 0.000868675 0.001807680 0.000104664 -0.001288216 0.001490083 -0.000263234 -0.001090069 0.000730006 0.002189196 -0.000126758 -0.001034078 0.000109938 -0.002462139 -0.001537254 0.000079658 0.000795920 0.001671092 -0.000773704 0.001092737 -0.001169062 0.001224510 0.001377297 -0.001101874 -0.001448377 -0.000247172 -0.000278770 -0.001027509 0.001111855 -0.001034051 0.001143151 -0.000203182 -0.001253131 0.000169519 0.000937366 -0.001573349 0.001849521 -0.000485642 -0.000922632 0.000579200 0.002114551 0.000261970 0.000735510 0.002176099 0.000268901 -0.002366778 -0.001055750 -0.000612657 0.002012793 -0.000845723 0.016267891 0.004582969 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1588.14288300826 -1588.14288470748 -0.000001699217 -1588.14288469346 0.000000014017 -1588.14288472901 -0.000000035542 -1588.14288472944 -0.000000000431 -1588.14288472972 -0.000000000278 -1588.14288472963 0.000000000088 -1588.14288472966 -0.000000000029 -1588.14288472991 -0.000000000251 -1588.14288473 9 1.582504918782e+03 -8.515484919057e+03 2.951858815180e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548779181 LenY= 7548301009 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 /usr/local/gaussian/gaussian16/g16/l716.exe) PT82394.700S 2024-08-23T14:56:36.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl O O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.325636 -0.090282 -0.086919 0.213467 0.161123 -0.223026 -0.307661 -0.199837 -1.022343 -0.338321 0.292531 1.009607 -0.067222 -0.681592 0.513275 -0.206244 -0.062380 -0.044562 -0.262496 -0.268400 -0.543618 -0.408047 -0.142663 -0.104410 -0.521334 0.169081 0.181902 0.173408 0.165733 0.169904 0.178161 0.179967 0.177206 0.175470 0.183891 0.163714 0.163944 0.165289 0.173137 0.171650 0.155730 0.164575 0.152956 -0.00000 -101.56000 -19.19269 -19.17567 -19.16483 -19.15386 -19.13126 -14.37641 -10.32511 -10.28664 -10.25651 -10.25639 -10.23864 -10.21892 -10.21870 -10.21726 -10.20538 -10.20054 -10.19710 -10.18965 -10.18908 -10.18783 -10.18567 -10.18349 -10.18333 -10.15990 -9.47451 -7.23913 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2.70225 2.70542 2.71402 2.71549 2.72347 2.73030 2.74064 2.75538 2.76139 2.76594 2.78179 2.78994 2.79707 2.80233 2.80992 2.82007 2.83018 2.83313 2.84227 2.84615 2.85533 2.86012 2.86450 2.88376 2.90331 2.90939 2.91354 2.92878 2.93341 2.94549 2.95881 2.97210 3.03103 3.03359 3.05015 3.06021 3.07438 3.07918 3.09680 3.10038 3.10980 3.11987 3.14035 3.14696 3.16145 3.18863 3.19868 3.22171 3.23794 3.23945 3.25296 3.26182 3.28394 3.30053 3.30734 3.34640 3.35919 3.36472 3.38195 3.40345 3.42692 3.43562 3.44545 3.49843 3.52568 3.54658 3.58713 3.60905 3.61774 3.63448 3.68276 3.75905 3.78868 3.79601 3.81500 3.81774 3.82059 3.82795 3.83330 3.86572 3.90050 3.97511 3.99325 4.00501 4.02748 4.05144 4.06927 4.08789 4.11384 4.14594 4.15774 4.18319 4.20805 4.23716 4.24784 4.29199 4.36363 4.39586 4.71498 4.84025 4.84923 5.05193 5.09637 5.11912 5.13826 5.21177 5.26730 5.40486 5.41711 5.47226 5.50200 5.66652 5.73649 5.80521 5.83082 5.94960 9.80886 23.54416 23.62041 23.87334 23.88942 23.90017 23.91003 23.93073 23.93944 23.94522 23.94772 23.96378 23.98792 24.02549 24.05681 24.07198 24.09518 24.15336 24.18541 25.87085 26.21245 26.69496 35.58620 49.91935 49.93485 49.97978 49.99579 50.03355 215.80638 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 39 40 41 42 43 Cl O O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.329202 -0.082842 -0.104360 0.198002 0.134421 -0.205296 -0.281169 0.094239 -1.085853 -0.353769 0.338208 0.903612 -0.068671 -0.687541 0.586777 -0.510158 -0.084429 -0.055932 -0.257241 -0.273696 -0.511347 -0.358222 -0.164042 -0.104863 -0.517423 0.172250 0.185654 0.180222 0.169042 0.174884 0.184975 0.185244 0.181452 0.177485 0.186410 0.165626 0.166294 0.167843 0.174800 0.172942 0.157092 0.166200 0.153979 -0.00000 -8.15787648e-01 -2.86594300e-01 2.91053316e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0735 -0.7285 0.0740 2.1990 -112.0318 -158.7663 -132.3783 6.2528 -8.6689 0.2841 22.3603 -24.3742 2.0138 6.2528 -8.6689 0.2841 87.1820 -45.2031 -1.2904 -60.5763 -36.6169 23.2605 -44.2697 2.4315 1.6979 -18.5094 -6237.5377 -3575.3846 -1837.7566 146.8793 -34.7691 162.8837 15.3799 -104.5085 -72.0707 -1799.5098 -1323.9948 -866.8859 -4.9173 14.9102 43.2073 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1588.1428847 3.872E-9 4.988E-5 6.5325563,-5.9069302,-0.6256261,-3.6975568,-15.9860081,-7.6481613 C01 [X(C18H18Cl1N1O5)] 0.6366806 -0.2489328 -0.5302482 0.000006775 0.000010366 0.000027239 -0.000040959 -0.000005149 0.000129316 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AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;7;2;3;4;5;6;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3513,2.0688,2.7061;.6105,-.2508,1.9485;.9493,.2798,-2.7441;-1.329,-1.1151,-.0343;1.5465,-2.3495,-1.5351;-1.9511,.6195,-1.3429;.22,-2.2706,-1.1398;.8158,.0232,-.4179;1.1314,.432,.8833;1.3217,.7311,-1.5262;-.0621,-1.1514,-.6048;1.9511,1.5492,1.0732;2.1387,1.8452,-1.3151;2.4475,2.2475,-.0188;-3.3611,-.0253,.4841;-2.1763,-.1007,-.3978;-3.4546,-.7704,1.6674;-4.4029,.836,.1138;1.4297,-1.3444,2.4214;1.429,.9578,-3.9128;-4.5851,-.6516,2.4703;-5.5312,.9466,.9182;-5.6231,.2034,2.0969;1.7771,-3.5861,-2.2495;3.2424,-3.6034,-2.6245;2.5317,2.4117,-2.1472;3.0782,3.1138,.1382;-2.6459,-1.4278,1.9588;-4.3197,1.4087,-.802;2.4024,-.9788,2.762;1.5677,-2.0888,1.6317;.8877,-1.7865,3.2565;2.5212,.9225,-3.9658;1.0826,1.9952,-3.9345;1.0052,.4149,-4.7562;-4.6557,-1.2242,3.388;-6.3378,1.6106,.6288;-6.503,.2919,2.7247;1.1337,-3.6069,-3.1344;1.5138,-4.4252,-1.5978;3.8752,-3.5685,-1.7335;3.4669,-4.5241,-3.1701;3.4908,-2.7536,-3.2659; Gaussian 16 GINC-GRINYON ALCAMI Optimization Benzoximate CONF100 octanol EM64L-G16RevC.01 123 C1[X(C18H18ClNO5)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(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 0 0 0 0 0 345.64929999999976 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;7;2;3;4;5;6;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3513,2.0688,2.7061;.6105,-.2508,1.9485;.9493,.2798,-2.7441;-1.329,-1.1151,-.0343;1.5465,-2.3495,-1.5351;-1.9511,.6195,-1.3429;.22,-2.2706,-1.1398;.8158,.0232,-.4179;1.1314,.432,.8833;1.3217,.7311,-1.5262;-.0621,-1.1514,-.6048;1.9511,1.5492,1.0732;2.1387,1.8452,-1.3151;2.4475,2.2475,-.0188;-3.3611,-.0253,.4841;-2.1763,-.1007,-.3978;-3.4546,-.7704,1.6674;-4.4029,.836,.1138;1.4297,-1.3444,2.4214;1.429,.9578,-3.9128;-4.5851,-.6516,2.4703;-5.5312,.9466,.9182;-5.6231,.2034,2.0969;1.7771,-3.5861,-2.2495;3.2424,-3.6034,-2.6245;2.5317,2.4117,-2.1472;3.0782,3.1138,.1382;-2.6459,-1.4278,1.9588;-4.3197,1.4087,-.802;2.4024,-.9788,2.762;1.5677,-2.0888,1.6317;.8877,-1.7865,3.2565;2.5212,.9225,-3.9658;1.0826,1.9952,-3.9345;1.0052,.4149,-4.7562;-4.6557,-1.2242,3.388;-6.3378,1.6106,.6288;-6.503,.2919,2.7247;1.1337,-3.6069,-3.1344;1.5138,-4.4252,-1.5978;3.8752,-3.5685,-1.7335;3.4669,-4.5241,-3.1701;3.4908,-2.7536,-3.2659; Optimization Benzoximate CONF100 octanol 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 39 40 41 42 43 35 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.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 R40 R41 R42 R43 R44 1 2 2 3 3 4 4 5 5 6 7 8 8 8 9 10 12 13 13 14 15 15 15 17 17 18 18 19 19 19 20 20 20 21 21 22 22 23 24 24 24 25 25 25 12 9 19 10 20 11 16 7 24 16 11 9 10 11 12 13 14 14 26 27 16 17 18 21 28 22 29 30 31 32 33 34 35 23 36 23 37 38 25 39 40 41 42 43 1.7597 1.3684 1.4459 1.3512 1.4337 1.3899 1.3707 1.3863 1.4466 1.2094 1.2722 1.3999 1.4091 1.4782 1.3986 1.3976 1.388 1.3919 1.0806 1.083 1.4789 1.4015 1.4015 1.3916 1.0822 1.3901 1.0833 1.0936 1.094 1.0893 1.0941 1.0939 1.0888 1.3956 1.084 1.3965 1.0841 1.0845 1.5125 1.0943 1.0947 1.0934 1.0935 1.0933 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A71 9 10 11 7 5 9 9 10 2 2 8 3 3 8 4 4 7 1 1 9 10 10 14 12 12 13 16 16 17 4 4 6 15 15 21 15 15 22 2 2 2 30 30 31 3 3 3 33 33 34 17 17 23 18 18 23 21 21 22 5 5 5 25 25 39 24 24 24 41 41 42 2 3 4 5 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 19 20 16 24 11 10 11 11 8 12 12 8 13 13 7 8 8 9 14 14 14 26 26 13 27 27 17 18 18 6 15 15 21 28 28 22 29 29 30 31 32 31 32 32 33 34 35 34 35 35 23 36 36 23 37 37 22 38 38 25 39 40 39 40 40 41 42 43 42 43 43 114.6032 118.9857 118.2887 110.0036 112.4704 120.2228 118.9148 120.8605 119.4724 121.0625 119.4511 116.2453 124.3025 119.4419 113.437 117.9473 128.352 119.6825 120.0122 120.3053 120.051 120.9401 119.0063 120.5278 119.7794 119.6926 121.9976 117.9885 120.0093 122.1966 112.0108 125.7898 119.7336 120.0257 120.2382 119.9595 119.4129 120.6274 110.6659 110.493 106.0037 109.8863 109.8463 109.8782 110.9916 111.0189 105.3885 110.2224 109.5708 109.5297 120.1401 119.7502 120.1096 119.9651 119.8839 120.151 120.1918 119.9028 119.9054 106.6628 108.7733 108.8411 111.6487 111.8299 108.9864 110.9932 109.4054 110.8948 108.3387 108.769 108.3643 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 19 19 9 9 9 20 20 10 10 10 16 16 11 11 24 7 7 7 5 5 10 10 11 11 9 9 11 11 9 9 10 10 2 2 8 8 3 3 8 8 1 1 9 9 10 10 26 26 17 17 18 18 16 16 18 18 16 16 17 17 15 15 28 28 15 15 29 29 17 17 36 36 18 18 37 37 5 5 5 39 39 39 40 40 40 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24 9 9 19 19 19 10 10 20 20 20 11 11 16 16 7 24 24 24 11 11 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 8 12 30 31 32 8 13 33 34 35 7 8 6 15 11 25 39 40 4 8 2 12 2 12 3 13 3 13 4 7 4 7 1 14 1 14 14 26 14 26 13 27 13 27 12 27 12 27 4 6 4 6 21 28 21 28 22 29 22 29 23 36 23 36 23 37 23 37 22 38 22 38 21 38 21 38 41 42 43 41 42 43 41 42 43 90.427 -90.9455 61.1973 -60.7461 -179.747 179.925 1.1031 61.129 -61.8314 179.6661 -127.1677 58.2361 12.5283 -168.0538 -174.4899 -179.1571 60.2817 -58.3427 -171.5484 2.362 178.7256 0.0759 -0.771 -179.4207 -178.9839 -0.1014 0.5028 179.3853 57.9618 -115.7125 -121.5315 64.7942 1.3563 -178.6012 179.984 0.0265 178.8114 -0.594 0.0248 -179.3806 179.9389 -0.2039 -0.1038 179.7534 0.0776 -179.7797 179.4945 -0.3628 9.8654 -170.7418 -170.9134 8.4794 179.2584 -0.1614 0.0525 -179.3673 -179.4996 0.6578 -0.2623 179.8951 0.1675 -179.7069 179.5861 -0.2884 0.2511 -179.7848 -179.9082 0.056 -0.1794 179.91 179.6946 -0.2161 -0.0312 179.8795 -179.9953 -0.0846 60.5211 -179.9756 -60.5017 179.2211 -61.2756 58.1983 -58.3627 61.1406 -179.3855 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00250 0.00254 0.00327 0.00337 0.00456 0.00496 0.00624 0.00961 0.01108 0.01467 0.01499 0.01555 0.01697 0.01735 0.01770 0.01772 0.01962 0.02082 0.02104 0.02332 0.02358 0.02512 0.02627 0.02728 0.02753 0.02842 0.02889 0.02946 0.03192 0.03956 0.04326 0.04436 0.04714 0.06253 0.06800 0.07353 0.08440 0.08481 0.08491 0.08558 0.09566 0.10840 0.11377 0.11419 0.11783 0.12002 0.12114 0.12237 0.12379 0.12480 0.12587 0.12830 0.13331 0.15592 0.15962 0.16482 0.17271 0.17937 0.18451 0.18656 0.18703 0.18950 0.19025 0.19348 0.19557 0.19584 0.19724 0.19901 0.20258 0.20654 0.21365 0.22426 0.22659 0.23859 0.24075 0.25198 0.25553 0.26610 0.27290 0.29863 0.30187 0.30537 0.31998 0.32560 0.32616 0.33106 0.33115 0.33318 0.33363 0.33514 0.33585 0.34036 0.34177 0.34305 0.34889 0.35171 0.35304 0.35529 0.35650 0.35816 0.35835 0.36033 0.36084 0.36241 0.36619 0.37006 0.37607 0.38871 0.41446 0.42377 0.43483 0.44872 0.45553 0.46007 0.46246 0.46313 0.46633 0.47766 0.50486 0.50639 0.55209 0.74208 0.83180 Angle between quadratic step and forces= 64.93 degrees. 1 2 3 0.02108093 0.00023410 0.00000002 0.00005027 0.00000029 0.00000029 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 R40 R41 R42 R43 R44 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 A71 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 3.32540 2.58584 2.73237 2.55336 2.70935 2.62653 2.59031 2.61981 2.73361 2.28549 2.40405 2.64541 2.66289 2.79345 2.64295 2.64103 2.62290 2.63037 2.04212 2.04659 2.79466 2.64845 2.64851 2.62983 2.04507 2.62691 2.04718 2.06658 2.06732 2.05854 2.06749 2.06714 2.05759 2.63735 2.04856 2.63901 2.04857 2.04950 2.85830 2.06800 2.06859 2.06622 2.06636 2.06605 2.00020 2.07669 2.06453 1.91992 1.96298 2.09828 2.07545 2.10941 2.08519 2.11294 2.08481 2.02886 2.16949 2.08465 1.97985 2.05857 2.24016 2.08885 2.09461 2.09972 2.09528 2.11080 2.07705 2.10361 2.09054 2.08903 2.12926 2.05929 2.09456 2.13273 1.95496 2.19545 2.08975 2.09484 2.09855 2.09369 2.08415 2.10535 1.93149 1.92847 1.85011 1.91788 1.91718 1.91774 1.93717 1.93764 1.83938 1.92374 1.91237 1.91165 2.09684 2.09003 2.09631 2.09379 2.09237 2.09703 2.09774 2.09270 2.09274 1.86162 1.89845 1.89964 1.94864 1.95180 1.90217 1.93720 1.90948 1.93548 1.89087 1.89838 1.89131 1.57825 -1.58730 1.06809 -1.06022 -3.13718 3.14028 0.01925 1.06690 -1.07916 3.13577 -2.21949 1.01641 0.21866 -2.93309 -3.04542 -3.12688 1.05211 -1.01827 -2.99408 0.04122 3.11935 0.00132 -0.01346 -3.13148 -3.12386 -0.00177 0.00878 3.13086 1.01162 -2.01956 -2.12112 1.13087 0.02367 -3.11718 3.14131 0.00046 3.12085 -0.01037 0.00043 -3.13078 3.14053 -0.00356 -0.00181 3.13729 0.00135 -3.13775 3.13277 -0.00633 0.17218 -2.98001 -2.98300 0.14799 3.12865 -0.00282 0.00092 -3.13055 -3.13286 0.01148 -0.00458 3.13976 0.00292 -3.13648 3.13437 -0.00503 0.00438 -3.13784 -3.13999 0.00098 -0.00313 3.14002 3.13626 -0.00377 -0.00054 3.13949 -3.14151 -0.00148 1.05629 -3.14117 -1.05595 3.12800 -1.06946 1.01575 -1.01862 1.06711 -3.13087 0.00003 0.00009 -0.00003 0.00008 0.00005 -0.00005 -0.00006 -0.00011 0.00003 0.00011 0.00007 -0.00012 -0.00010 -0.00005 -0.00009 -0.00000 -0.00004 -0.00006 -0.00002 0.00001 -0.00001 -0.00000 -0.00005 -0.00004 -0.00002 -0.00003 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 0.00005 -0.00000 0.00006 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00005 0.00004 0.00001 -0.00011 0.00006 0.00004 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00001 -0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00001 0.00001 -0.00000 -0.00002 -0.00002 0.00004 -0.00002 -0.00001 0.00003 0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 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-1.01985 -2.99333 0.04116 3.11477 -0.00241 -0.01807 -3.13525 -3.11811 0.00228 0.01457 3.13496 1.00524 -2.02495 -2.12755 1.12545 0.02592 -3.11520 -3.14047 0.00160 3.11723 -0.01336 -0.00133 -3.13192 3.14140 -0.00346 -0.00067 3.13765 0.00054 -3.13778 3.13134 -0.00698 0.18189 -2.97019 -2.97511 0.15600 3.12683 -0.00408 0.00095 -3.12996 -3.13135 0.01302 -0.00485 3.13952 0.00305 -3.13610 3.13393 -0.00522 0.00474 -3.13757 -3.13966 0.00121 -0.00317 3.14010 3.13597 -0.00395 -0.00075 3.13917 3.14156 -0.00171 1.05632 -3.14100 -1.05573 3.12800 -1.06932 1.01595 -1.01858 1.06728 -3.13063 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000029 0.108430 0.021184 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.370083e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 691 A 666 A 666 1061 691 95 95 2393.0192649108 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0451689891 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.997499 0.000000 5.905229 4.734735 0.000000 5.585017 2.905268 3.805208 0.000000 6.177167 4.173309 2.954958 3.470542 0.000000 6.083271 4.260634 3.239007 2.260150 4.591867 0.000000 6.177691 3.710779 3.100038 2.226387 1.386346 3.620469 0.000000 4.037569 2.391037 2.344212 2.458213 2.722458 2.977735 2.477362 0.000000 2.736816 1.368368 3.635159 3.047811 3.709163 3.806915 3.496782 1.399891 0.000000 4.556578 3.680224 1.351181 3.558169 3.088857 3.279812 3.220752 1.409141 2.435423 0.000000 5.211202 2.789811 2.765522 1.389902 2.211002 2.692448 1.272167 1.478233 2.479108 2.511540 0.000000 1.759726 2.409025 4.145733 4.368549 4.708188 4.682835 4.741802 2.416825 1.398589 2.796861 3.763225 0.000000 4.033025 4.168903 2.430499 4.735888 4.242013 4.269595 4.544392 2.423828 2.800770 1.397572 3.785171 2.413848 0.000000 2.732485 3.672376 3.680175 5.056575 4.923764 4.873467 5.160522 2.787349 2.416947 2.416401 4.265406 1.387978 1.391930 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9.715996 9.417786 10.178556 4.881272 4.775308 2.350534 4.685534 8.205102 7.552685 6.992316 6.427207 7.884693 0.000000 6.761155 6.314872 2.092175 5.540851 4.984843 4.220432 5.172140 4.040653 5.065233 2.730341 4.722098 5.101993 2.828302 4.154413 6.584256 5.246087 7.721173 6.915418 7.188197 1.093885 8.952640 8.269858 9.195382 5.871249 6.142042 2.338356 4.671214 7.768491 6.272252 7.445086 6.920715 8.127042 1.794699 0.000000 7.761029 6.749238 2.017331 5.484997 4.279039 4.520164 4.572342 4.360084 5.640868 3.260788 4.563582 6.013573 3.895099 5.280264 6.835069 5.420620 7.909329 7.289807 7.402171 1.088828 9.198399 8.672115 9.536445 4.784004 5.069075 3.622749 5.961193 7.862353 6.706504 7.772859 6.883979 8.310352 1.783426 1.782823 0.000000 7.772207 5.545468 8.442850 4.774011 7.998146 5.752938 6.735633 6.780667 6.519741 7.981376 6.086783 7.529911 8.814994 8.608935 3.398011 4.662865 2.146868 3.876716 6.162864 9.751252 1.084049 3.402809 2.154267 8.873640 10.207379 9.773279 9.444182 2.474578 4.959975 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6.706238 7.767499 6.579069 5.020771 6.649600 4.809576 5.659101 4.338312 9.040791 9.859325 10.385002 0.000000 7.835678 5.551454 4.875460 4.635014 2.076912 6.125381 2.554645 4.654864 5.467648 5.160437 3.766654 6.558922 6.307810 6.920275 6.888961 5.810200 6.978888 8.100437 5.064810 5.860324 8.245386 9.209714 9.274166 1.094652 2.171964 6.934066 7.892872 6.239942 8.288347 5.628137 3.986395 5.560485 5.934732 6.845988 5.801765 8.553832 10.150691 10.256935 1.781939 0.000000 7.335638 5.934900 4.938784 5.999208 2.635951 7.185950 3.923953 4.898067 5.511845 5.005009 4.755927 6.145787 5.700725 6.229312 8.356742 7.101424 8.551142 9.557105 5.309417 5.587544 9.887208 10.765578 10.914049 2.160624 1.093396 6.143165 6.985051 7.793591 9.633026 5.393095 4.340313 6.082821 5.194804 6.602812 5.765453 10.222622 11.692245 11.936723 3.078942 2.515669 0.000000 8.901683 7.253968 5.440288 6.667443 3.330126 7.690877 4.443230 5.939725 6.815213 5.909410 5.514469 7.562249 6.765521 7.538146 8.956121 7.687453 9.241130 10.072080 6.747170 5.895376 10.566167 11.296335 11.520289 2.140679 1.093469 7.072860 8.332582 8.559069 10.071485 6.992265 5.709106 7.446267 5.585089 6.983510 5.741830 10.948696 12.173620 12.543540 2.507266 2.509228 1.773002 0.000000 7.760118 6.461506 3.991622 6.029829 2.634296 6.685084 3.930876 4.793517 5.738562 4.458140 4.719320 6.301825 5.175210 6.053375 8.273695 6.883314 8.747002 9.306866 6.211211 4.294657 10.126342 10.611065 10.980288 2.159327 1.093304 5.371368 6.795889 8.167880 9.186866 6.377351 5.303448 7.088945 3.865767 5.366300 4.293978 10.629192 11.437511 12.043218 2.510260 3.079847 1.777663 1.773214 0.000000 C18H18ClNO5 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 0 0 0 0 0 345.64929999999976 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;7;2;3;4;5;6;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9582,4.1966,-.3035;.0713,1.6053,-1.4036;-1.9709,-1.2313,1.7903;.9873,-1.0305,-.5948;-2.3683,-1.766,-1.0886;1.263,-1.1203,1.6467;-.9923,-1.9337,-1.0662;-.9893,.1915,.2069;-.7322,1.4691,-.3044;-1.7926,.035,1.354;-.3961,-.9815,-.4693;-1.2778,2.5877,.3337;-2.328,1.1655,1.9772;-2.0672,2.4331,1.4648;3.1771,-.7578,.2514;1.7452,-.9813,.5463;3.6268,-.4182,-1.0318;4.0924,-.8789,1.3058;-.6285,1.5739,-2.6684;-2.7768,-1.4582,2.9542;4.9838,-.2035,-1.2532;5.4471,-.6673,1.0767;5.8938,-.3292,-.2025;-2.9999,-2.9345,-1.6616;-4.488,-2.6634,-1.6688;-2.939,1.0742,2.8638;-2.4821,3.3055,1.9545;2.919,-.3146,-1.8439;3.734,-1.1401,2.2941;-1.346,2.3966,-2.7331;-1.1455,.6183,-2.7964;.135,1.6878,-3.437;-3.802,-1.1111,2.7947;-2.3443,-.9695,3.8321;-2.7756,-2.5371,3.1006;5.3315,.0639,-2.2446;6.1545,-.7647,1.8924;6.9507,-.1624,-.3797;-2.7512,-3.8058,-1.048;-2.6091,-3.0876,-2.6726;-4.7229,-1.7832,-2.2734;-5.0118,-3.5234,-2.0951;-4.8599,-2.5022,-.6534; 0.2420443 0.1467044 0.1226030 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= 666 RedAO= T EigKep= 1.32D-06 NBF= 666 NBsUse= 663 1.00D-06 EigRej= 8.46D-07 NBFU= 663 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= 678 678 678 678 678 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1588.14288472977 -1588.14288472968 0.000000000089 -1588.14288473 2 1.582504918392e+03 -8.515484918171e+03 2.951858814684e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548779181 LenY= 7548301009 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= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 13319 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 7549747200 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= 129 IRICut= 322 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 5.40D-14 1.00D-09 XBig12= 2.74D+02 7.34D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 5.40D-14 1.00D-09 XBig12= 4.89D+01 1.71D+00. 129 vectors produced by pass 2 Test12= 5.40D-14 1.00D-09 XBig12= 4.96D-01 8.82D-02. 129 vectors produced by pass 3 Test12= 5.40D-14 1.00D-09 XBig12= 2.69D-03 4.59D-03. 129 vectors produced by pass 4 Test12= 5.40D-14 1.00D-09 XBig12= 7.55D-06 2.10D-04. 118 vectors produced by pass 5 Test12= 5.40D-14 1.00D-09 XBig12= 1.44D-08 9.21D-06. 52 vectors produced by pass 6 Test12= 5.40D-14 1.00D-09 XBig12= 2.39D-11 4.11D-07. 3 vectors produced by pass 7 Test12= 5.40D-14 1.00D-09 XBig12= 3.65D-14 2.33D-08. 1 vectors produced by pass 8 Test12= 5.40D-14 1.00D-09 XBig12= 6.56D-17 1.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 819 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 346.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 370.120 27.633 329.336 -27.618 -13.826 340.962 391.293 27.750 365.119 -36.383 -18.497 388.606 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT31394.300S 2024-08-23T16:02:13.000 -101.56000 -19.19269 -19.17567 -19.16483 -19.15386 -19.13126 -14.37641 -10.32511 -10.28664 -10.25651 -10.25639 -10.23864 -10.21892 -10.21870 -10.21726 -10.20538 -10.20054 -10.19710 -10.18965 -10.18908 -10.18783 -10.18567 -10.18349 -10.18333 -10.15990 -9.47451 -7.23913 -7.22935 -7.22899 -1.13962 -1.10347 -1.08100 -1.07103 -1.04860 -0.90078 -0.89193 -0.87247 -0.84795 -0.78667 -0.77845 -0.76075 -0.75945 -0.75103 -0.70578 -0.69829 -0.68853 -0.65090 -0.62901 -0.61628 -0.60497 -0.59715 -0.56261 -0.55478 -0.54601 -0.53275 -0.52445 -0.50834 -0.49815 -0.49223 -0.48440 -0.48112 -0.47539 -0.46795 -0.46524 -0.45906 -0.45423 -0.45286 -0.44644 -0.43398 -0.42588 -0.42245 -0.41056 -0.40451 -0.40234 -0.39508 -0.38756 -0.38078 -0.37195 -0.36921 -0.36687 -0.36274 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1.99692 2.00737 2.02739 2.02861 2.03582 2.04144 2.04657 2.05841 2.06584 2.08205 2.08696 2.08921 2.10368 2.12455 2.13624 2.14735 2.16686 2.17178 2.18426 2.18677 2.20435 2.21119 2.21986 2.24950 2.26903 2.27521 2.29140 2.30014 2.30603 2.31912 2.33574 2.35904 2.38048 2.39571 2.40217 2.40795 2.41465 2.42775 2.43917 2.45154 2.45776 2.46171 2.47319 2.48386 2.49719 2.50574 2.52653 2.54372 2.54544 2.56375 2.56761 2.57983 2.58561 2.58990 2.59256 2.60680 2.62865 2.63635 2.64514 2.64983 2.66132 2.66236 2.66403 2.66737 2.69446 2.70225 2.70542 2.71402 2.71549 2.72347 2.73030 2.74064 2.75538 2.76139 2.76594 2.78179 2.78994 2.79707 2.80233 2.80992 2.82007 2.83018 2.83313 2.84227 2.84615 2.85533 2.86012 2.86450 2.88376 2.90331 2.90939 2.91354 2.92878 2.93341 2.94549 2.95881 2.97210 3.03103 3.03359 3.05015 3.06021 3.07438 3.07918 3.09680 3.10038 3.10980 3.11987 3.14035 3.14696 3.16145 3.18863 3.19868 3.22171 3.23794 3.23945 3.25296 3.26182 3.28394 3.30053 3.30734 3.34640 3.35919 3.36472 3.38195 3.40345 3.42692 3.43562 3.44545 3.49843 3.52568 3.54658 3.58713 3.60905 3.61774 3.63448 3.68276 3.75905 3.78868 3.79601 3.81500 3.81774 3.82059 3.82795 3.83330 3.86572 3.90050 3.97511 3.99325 4.00501 4.02748 4.05144 4.06927 4.08789 4.11384 4.14594 4.15774 4.18319 4.20805 4.23716 4.24784 4.29199 4.36363 4.39586 4.71498 4.84025 4.84923 5.05193 5.09637 5.11912 5.13826 5.21177 5.26730 5.40486 5.41711 5.47226 5.50200 5.66652 5.73649 5.80521 5.83082 5.94960 9.80886 23.54416 23.62041 23.87334 23.88942 23.90017 23.91003 23.93073 23.93944 23.94522 23.94772 23.96378 23.98792 24.02549 24.05681 24.07198 24.09518 24.15336 24.18541 25.87085 26.21245 26.69496 35.58620 49.91935 49.93485 49.97978 49.99579 50.03355 215.80638 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 39 40 41 42 43 Cl O O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.329202 -0.082842 -0.104360 0.198002 0.134421 -0.205296 -0.281169 0.094239 -1.085853 -0.353769 0.338208 0.903612 -0.068671 -0.687542 0.586777 -0.510158 -0.084429 -0.055932 -0.257241 -0.273696 -0.511347 -0.358222 -0.164042 -0.104863 -0.517423 0.172250 0.185654 0.180222 0.169042 0.174884 0.184975 0.185244 0.181452 0.177485 0.186410 0.165626 0.166294 0.167843 0.174800 0.172942 0.157092 0.166200 0.153979 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 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 Cl O O O O O N C C C C C C C C C C C C C C C C C C 0.329202 -0.082842 -0.104360 0.198002 0.134421 -0.205296 -0.281169 0.094239 -1.085853 -0.353769 0.338208 0.903612 0.103579 -0.501887 0.586777 -0.510158 0.095793 0.113110 0.287861 0.271651 -0.345722 -0.191928 0.003802 0.242879 -0.040152 0.00000 -8.15787652e-01 -2.86594298e-01 2.91053758e-02 3.70119684e+02 2.76334741e+01 3.29336154e+02 -2.76178168e+01 -1.38261887e+01 3.40962163e+02 -8.6576 -5.4841 0.0010 0.0015 0.0020 9.6008 16.5244 20.7744 26.6520 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6284 20.5642 26.4948 34.9506 44.8603 54.0835 61.0055 62.0799 87.8673 101.2461 106.0834 129.6265 141.8718 148.9309 158.2657 182.8554 193.4180 204.5602 245.0977 255.6406 261.6519 274.3586 291.5246 317.6425 350.0477 352.3749 365.7649 381.4360 411.3836 413.9161 423.8031 440.9941 475.0203 518.6889 542.3602 571.7123 616.9259 629.5429 642.3113 668.5411 687.3919 692.8546 699.5110 718.6781 729.2897 798.5812 813.7880 817.7775 836.5123 847.3013 859.8971 871.5961 905.2714 922.4771 955.6044 961.8053 1003.1907 1009.8830 1013.6924 1016.5361 1020.7726 1036.0665 1048.8964 1073.4613 1099.7066 1109.6664 1114.0770 1149.3650 1168.7300 1171.2516 1174.0884 1176.0011 1185.0103 1199.5592 1204.1615 1208.5502 1237.7712 1252.2906 1284.2824 1291.9608 1303.8197 1313.4732 1339.9466 1352.3966 1392.6737 1421.2172 1432.3476 1465.9497 1469.5407 1475.8434 1479.2774 1484.2895 1485.4655 1487.6567 1493.7779 1494.8976 1499.3265 1513.7191 1519.5643 1606.1859 1614.0354 1618.0625 1637.2052 1701.9160 1738.1530 3023.4964 3024.7590 3027.4746 3031.1545 3069.5610 3094.8125 3095.7343 3101.9587 3103.7229 3141.7123 3143.9864 3170.3267 3181.2697 3189.5589 3196.0313 3199.3880 3209.4731 3220.6364 6.6742 4.9030 3.9383 4.5369 4.7889 1.8918 3.2223 4.8988 3.3194 4.7856 5.8038 5.8214 4.6560 5.3302 1.0929 4.2065 6.4034 4.9919 2.0200 1.1978 2.1481 3.9838 5.6550 7.2134 4.2141 10.9943 8.8249 5.9892 2.8191 5.0268 5.4598 4.0665 5.7318 4.5646 8.1145 7.0574 6.5340 6.4631 6.0773 4.5035 6.5237 2.7715 4.1311 2.2423 5.8479 4.9253 2.9218 1.7872 1.0915 9.0040 1.2550 9.6654 2.4471 6.1810 1.3331 1.4303 1.3882 8.7917 6.1006 5.9046 1.3214 4.7341 2.9129 3.4305 4.9096 3.2973 2.2184 2.7448 1.2668 1.2714 1.6612 1.5470 1.1040 1.1618 1.4185 1.4103 2.7283 2.4716 4.9417 1.1065 5.2178 8.0900 2.9644 1.8578 1.2254 1.3895 2.8829 1.4256 1.0376 2.2281 1.0600 1.2251 1.0565 1.0524 1.1215 1.0899 1.9126 1.0881 2.1927 6.8959 7.6625 5.6225 5.5188 12.4218 12.9832 1.0323 1.0308 1.0545 1.0367 1.1091 1.1081 1.1077 1.1016 1.1052 1.1045 1.1028 1.0873 1.0901 1.0941 1.0911 1.0958 1.0943 1.0933 0.0010 0.0012 0.0016 0.0033 0.0057 0.0033 0.0071 0.0111 0.0151 0.0289 0.0385 0.0576 0.0552 0.0697 0.0161 0.0829 0.1411 0.1231 0.0715 0.0461 0.0866 0.1767 0.2832 0.4288 0.3042 0.8043 0.6956 0.5134 0.2811 0.5074 0.5778 0.4659 0.7620 0.7235 1.4063 1.3591 1.4652 1.5092 1.4772 1.1859 1.8161 0.7839 1.1910 0.6824 1.8325 1.8506 1.1401 0.7042 0.4500 3.8086 0.5467 4.3261 1.1816 3.0990 0.7173 0.7796 0.8231 5.2828 3.6935 3.5949 0.8113 2.9941 1.8882 2.3291 3.4982 2.3922 1.6223 2.1364 1.0195 1.0276 1.3492 1.2605 0.9134 0.9850 1.2119 1.2136 2.4628 2.2837 4.8023 1.0882 5.2260 8.2232 3.1359 2.0020 1.4003 1.6536 3.4848 1.8050 1.3202 2.8593 1.3667 1.5902 1.3736 1.3723 1.4744 1.4350 2.5332 1.4690 2.9831 10.4818 11.7611 8.6730 8.7157 21.1988 23.1104 5.5603 5.5567 5.6944 5.6119 6.1568 6.2534 6.2547 6.2454 6.2725 6.4231 6.4227 6.4389 6.4999 6.5582 6.5665 6.6085 6.6416 6.6812 0.8941 2.7242 0.8246 3.2573 0.3795 3.7358 6.0224 1.3226 8.2230 1.0332 2.2290 5.1318 1.6785 0.9633 0.0927 2.6058 0.6716 1.0361 5.0535 0.8034 3.1363 7.7976 1.1907 9.8599 2.7594 7.0709 1.4270 6.9575 0.0510 4.2972 0.3997 5.7408 1.0793 2.5453 17.3108 15.8997 28.7035 0.7332 56.5626 6.0444 4.5546 7.1367 118.4361 123.5399 10.2492 9.4205 8.6762 63.3424 3.4567 85.0985 0.2029 11.2668 2.2076 21.9109 0.1108 2.1997 0.6272 62.9362 63.6584 79.9907 0.1739 518.3612 112.3116 110.7356 637.2580 254.1100 199.8851 109.9426 6.5196 0.1654 60.7479 28.1645 1.4525 72.2718 0.8124 33.2026 410.4589 472.8090 78.5903 0.6210 170.1695 99.2011 9.3338 8.6878 4.7265 47.6540 101.7280 114.6571 9.6782 23.1659 19.7330 22.4421 3.6704 13.9669 32.9233 15.8770 155.2891 8.7415 4.2923 69.0760 108.0240 10.8487 60.9793 99.2251 717.3235 68.2909 44.2093 76.9487 19.6885 20.2274 36.5726 35.1311 36.3474 60.9161 23.6808 18.6991 0.4225 9.1850 14.2458 0.7303 9.4081 2.1335 0.6339 0.20 -0.04 0.05 0.13 -0.07 0.07 -0.10 -0.02 -0.03 -0.04 -0.10 0.01 -0.05 -0.03 0.01 -0.01 0.01 0.01 -0.05 -0.06 0.02 -0.00 -0.05 0.00 0.08 -0.05 0.03 -0.05 -0.02 -0.03 -0.03 -0.07 0.01 0.10 -0.04 0.02 -0.03 -0.01 -0.04 0.04 -0.01 -0.01 -0.04 0.05 -0.02 -0.03 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AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;7;2;3;4;5;6;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3513,2.0688,2.7061;.6105,-.2508,1.9485;.9493,.2798,-2.7441;-1.329,-1.1151,-.0343;1.5465,-2.3495,-1.5351;-1.9511,.6195,-1.3429;.22,-2.2706,-1.1398;.8158,.0232,-.4179;1.1314,.432,.8833;1.3217,.7311,-1.5262;-.0621,-1.1514,-.6048;1.9511,1.5492,1.0732;2.1387,1.8452,-1.3151;2.4475,2.2475,-.0188;-3.3611,-.0253,.4841;-2.1763,-.1007,-.3978;-3.4546,-.7704,1.6674;-4.4029,.836,.1138;1.4297,-1.3444,2.4214;1.429,.9578,-3.9128;-4.5851,-.6516,2.4703;-5.5312,.9466,.9182;-5.6231,.2034,2.0969;1.7771,-3.5861,-2.2495;3.2424,-3.6034,-2.6245;2.5317,2.4117,-2.1472;3.0782,3.1138,.1382;-2.6459,-1.4278,1.9588;-4.3197,1.4087,-.802;2.4024,-.9788,2.762;1.5677,-2.0888,1.6317;.8877,-1.7865,3.2565;2.5212,.9225,-3.9658;1.0826,1.9952,-3.9345;1.0052,.4149,-4.7562;-4.6557,-1.2242,3.388;-6.3378,1.6106,.6288;-6.503,.2919,2.7247;1.1337,-3.6069,-3.1344;1.5138,-4.4252,-1.5978;3.8752,-3.5685,-1.7335;3.4669,-4.5241,-3.1701;3.4908,-2.7536,-3.2659; Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C18H18ClNO5)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 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 0 0 0 0 0 345.64929999999976 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;7;2;3;4;5;6;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3513,2.0688,2.7061;.6105,-.2508,1.9485;.9493,.2798,-2.7441;-1.329,-1.1151,-.0343;1.5465,-2.3495,-1.5351;-1.9511,.6195,-1.3429;.22,-2.2706,-1.1398;.8158,.0232,-.4179;1.1314,.432,.8833;1.3217,.7311,-1.5262;-.0621,-1.1514,-.6048;1.9511,1.5492,1.0732;2.1387,1.8452,-1.3151;2.4475,2.2475,-.0188;-3.3611,-.0253,.4841;-2.1763,-.1007,-.3978;-3.4546,-.7704,1.6674;-4.4029,.836,.1138;1.4297,-1.3444,2.4214;1.429,.9578,-3.9128;-4.5851,-.6516,2.4703;-5.5312,.9466,.9182;-5.6231,.2034,2.0969;1.7771,-3.5861,-2.2495;3.2424,-3.6034,-2.6245;2.5317,2.4117,-2.1472;3.0782,3.1138,.1382;-2.6459,-1.4278,1.9588;-4.3197,1.4087,-.802;2.4024,-.9788,2.762;1.5677,-2.0888,1.6317;.8877,-1.7865,3.2565;2.5212,.9225,-3.9658;1.0826,1.9952,-3.9345;1.0052,.4149,-4.7562;-4.6557,-1.2242,3.388;-6.3378,1.6106,.6288;-6.503,.2919,2.7247;1.1337,-3.6069,-3.1344;1.5138,-4.4252,-1.5978;3.8752,-3.5685,-1.7335;3.4669,-4.5241,-3.1701;3.4908,-2.7536,-3.2659; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Benzoximate CONF100 octanol 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 39 40 41 42 43 35 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 691 A 666 A 666 1061 691 95 95 2393.0192649108 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0451689891 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.997499 0.000000 5.905229 4.734735 0.000000 5.585017 2.905268 3.805208 0.000000 6.177167 4.173309 2.954958 3.470542 0.000000 6.083271 4.260634 3.239007 2.260150 4.591867 0.000000 6.177691 3.710779 3.100038 2.226387 1.386346 3.620469 0.000000 4.037569 2.391037 2.344212 2.458213 2.722458 2.977735 2.477362 0.000000 2.736816 1.368368 3.635159 3.047811 3.709163 3.806915 3.496782 1.399891 0.000000 4.556578 3.680224 1.351181 3.558169 3.088857 3.279812 3.220752 1.409141 2.435423 0.000000 5.211202 2.789811 2.765522 1.389902 2.211002 2.692448 1.272167 1.478233 2.479108 2.511540 0.000000 1.759726 2.409025 4.145733 4.368549 4.708188 4.682835 4.741802 2.416825 1.398589 2.796861 3.763225 0.000000 4.033025 4.168903 2.430499 4.735888 4.242013 4.269595 4.544392 2.423828 2.800770 1.397572 3.785171 2.413848 0.000000 2.732485 3.672376 3.680175 5.056575 4.923764 4.873467 5.160522 2.787349 2.416947 2.416401 4.265406 1.387978 1.391930 0.000000 6.477228 4.238957 5.393858 2.363351 5.793337 2.396194 4.527939 4.273362 4.533258 5.151857 3.651941 5.571810 6.081374 6.257582 0.000000 5.902601 3.646106 3.926763 1.370734 4.495506 1.209429 3.316808 2.994683 3.586860 3.768443 2.369922 4.682021 4.821522 5.199679 1.478868 0.000000 6.545946 4.107832 6.321349 2.744613 6.144972 3.640701 4.861482 4.818126 4.805433 5.938618 4.100883 5.912313 6.857255 6.840002 1.401501 2.519479 0.000000 7.338874 5.448023 6.092857 3.643760 6.947004 2.860082 5.709053 5.308228 5.602033 5.955763 4.827845 6.465414 6.771425 6.995466 1.401529 2.469155 2.427608 0.000000 3.546892 1.445907 5.436103 3.700496 4.083795 5.427404 3.873362 3.210649 2.368656 4.461267 3.379405 3.234548 4.963563 4.460034 5.333341 4.743176 4.975412 6.640605 0.000000 6.774649 6.040398 1.433726 5.190964 4.075016 4.259538 4.424207 3.669393 4.833992 2.399747 4.197032 5.048069 2.835417 4.226594 6.575986 5.145263 7.614154 7.087940 6.739587 0.000000 7.454573 5.237091 7.660773 4.133991 7.518121 4.805656 6.224383 6.161655 6.030840 7.264589 5.492112 7.036846 8.110025 8.003575 2.415688 3.785732 1.391646 2.792678 6.054786 8.916464 0.000000 8.160290 6.341575 7.473559 4.776598 8.183901 4.246958 6.903761 6.551448 6.682482 7.278976 6.052418 7.508095 8.038791 8.138113 2.417136 3.752865 2.796695 1.390102 7.480793 8.472464 2.420390 0.000000 8.212346 6.251863 8.163211 4.971858 8.432746 5.048683 7.123100 6.914859 6.866434 7.850834 6.329215 7.760628 8.636126 8.590014 2.787532 4.265730 2.415550 2.412851 7.227919 9.296111 1.395625 1.396506 0.000000 7.540889 5.487120 3.984320 4.545437 1.446563 5.692863 2.320891 4.159985 5.135774 4.400970 3.466334 6.118927 5.522859 6.281346 6.822926 5.586241 7.116286 7.958151 5.192531 4.851221 8.447809 9.164657 9.381597 0.000000 7.834750 6.251362 4.511298 5.813648 2.373839 6.815267 3.621519 4.889751 5.748526 4.866561 4.583802 6.472230 5.711364 6.454026 8.128419 6.825617 8.443712 9.255062 5.818023 5.074715 9.794861 10.498980 10.741489 1.512548 0.000000 4.868752 5.249271 2.721261 5.639814 4.900449 4.894296 5.318106 3.411758 3.881167 2.161939 4.669298 3.384063 1.080641 2.136357 6.898348 5.615844 7.779017 7.462110 6.016150 2.539172 9.019633 8.749473 9.454616 6.045863 6.075694 0.000000 2.866142 4.548335 4.568500 6.110366 5.915532 5.805904 6.228442 3.870354 3.396606 3.395946 5.348373 2.143025 2.145654 1.083011 7.171997 6.183022 7.752631 7.820161 5.273118 4.876349 8.851163 8.912155 9.381874 7.230558 7.264954 2.452416 0.000000 6.144695 3.462590 6.161081 2.409235 5.534666 3.946607 4.304048 4.442606 4.345520 5.705088 3.650233 5.547892 6.657553 6.584901 2.157142 2.745044 1.082205 3.408179 4.102614 7.534683 2.150517 3.878875 3.397583 6.475393 7.772463 7.642530 7.530332 0.000000 7.566052 5.884356 5.727839 3.987768 7.005186 2.554477 5.853153 5.332883 5.788567 5.727853 4.971850 6.546630 6.493404 6.863731 2.151544 2.652452 3.405073 1.083320 7.143146 6.551885 3.875938 2.154150 3.399316 8.013315 9.253454 7.053854 7.649812 4.297555 0.000000 3.048482 2.098255 5.832081 4.664969 4.590941 6.193395 4.653576 3.692266 2.671260 4.741368 4.176017 3.073479 4.966547 4.259523 6.270235 5.632059 5.962112 7.524497 1.093589 7.017922 7.001279 8.369522 8.139333 5.683654 6.050505 5.967557 4.908143 5.131511 7.974225 0.000000 4.365104 2.096421 5.014019 3.480646 3.177540 5.344657 3.087122 3.037486 2.665555 4.240845 2.921789 3.700525 4.948270 4.722432 5.465147 4.699887 5.192644 6.819535 1.093978 6.327902 6.373869 7.753531 7.561632 4.165197 4.818018 5.955096 5.619496 4.277669 7.267468 1.790704 0.000000 4.160336 2.036119 6.346695 4.024155 4.869289 5.916230 4.472931 4.096403 3.257811 5.422249 4.026744 4.126044 5.971004 5.425240 5.370238 5.057994 4.734239 6.689027 1.089331 7.695630 5.644225 7.357909 6.906078 5.860457 6.590250 7.037522 6.207629 3.781347 7.334582 1.786464 1.787131 0.000000 6.771819 6.325121 2.091984 5.867934 4.191057 5.193518 4.845390 4.037992 5.068102 2.725253 4.719228 5.109735 2.832656 4.164098 7.436442 5.986987 8.385088 8.036987 6.864859 1.094069 9.715996 9.417786 10.178556 4.881272 4.775308 2.350534 4.685534 8.205102 7.552685 6.992316 6.427207 7.884693 0.000000 6.761155 6.314872 2.092175 5.540851 4.984843 4.220432 5.172140 4.040653 5.065233 2.730341 4.722098 5.101993 2.828302 4.154413 6.584256 5.246087 7.721173 6.915418 7.188197 1.093885 8.952640 8.269858 9.195382 5.871249 6.142042 2.338356 4.671214 7.768491 6.272252 7.445086 6.920715 8.127042 1.794699 0.000000 7.761029 6.749238 2.017331 5.484997 4.279039 4.520164 4.572342 4.360084 5.640868 3.260788 4.563582 6.013573 3.895099 5.280264 6.835069 5.420620 7.909329 7.289807 7.402171 1.088828 9.198399 8.672115 9.536445 4.784004 5.069075 3.622749 5.961193 7.862353 6.706504 7.772859 6.883979 8.310352 1.783426 1.782823 0.000000 7.772207 5.545468 8.442850 4.774011 7.998146 5.752938 6.735633 6.780667 6.519741 7.981376 6.086783 7.529911 8.814994 8.608935 3.398011 4.662865 2.146868 3.876716 6.162864 9.751252 1.084049 3.402809 2.154267 8.873640 10.207379 9.773279 9.444182 2.474578 4.959975 7.090071 6.524048 5.573338 10.497390 9.844401 10.052889 0.000000 8.945741 7.313339 8.139403 5.740784 9.084412 4.910516 7.822806 7.401946 7.565844 8.005341 6.966663 8.301008 8.699714 8.832083 3.399711 4.615252 3.880750 2.146909 8.501707 9.020845 3.402960 1.084056 2.155506 10.056938 11.381977 9.328256 9.547845 4.962930 2.482139 9.361968 8.785679 8.405442 10.003290 8.719789 9.184110 4.298671 0.000000 9.030895 7.176252 9.243682 6.030080 9.482459 6.113352 8.166991 7.969458 7.854561 8.915679 7.392816 8.705161 9.664980 9.563572 3.872079 5.350212 3.396893 3.394641 8.105381 10.364212 2.152483 2.153304 1.084547 10.408751 11.779634 10.481179 10.317590 4.292007 4.295591 8.995690 8.485218 7.695716 11.251536 10.236617 10.599638 2.480126 2.481731 0.000000 8.234529 6.113360 3.910552 4.678061 2.075821 5.530607 2.568816 4.545068 5.696865 4.630300 3.722646 6.704998 5.834782 6.760640 6.791410 5.544176 7.221864 7.806595 6.006049 4.639949 8.535235 9.032041 9.356179 1.094336 2.169482 6.257144 7.723829 6.706238 7.767499 6.579069 5.020771 6.649600 4.809576 5.659101 4.338312 9.040791 9.859325 10.385002 0.000000 7.835678 5.551454 4.875460 4.635014 2.076912 6.125381 2.554645 4.654864 5.467648 5.160437 3.766654 6.558922 6.307810 6.920275 6.888961 5.810200 6.978888 8.100437 5.064810 5.860324 8.245386 9.209714 9.274166 1.094652 2.171964 6.934066 7.892872 6.239942 8.288347 5.628137 3.986395 5.560485 5.934732 6.845988 5.801765 8.553832 10.150691 10.256935 1.781939 0.000000 7.335638 5.934900 4.938784 5.999208 2.635951 7.185950 3.923953 4.898067 5.511845 5.005009 4.755927 6.145787 5.700725 6.229312 8.356742 7.101424 8.551142 9.557105 5.309417 5.587544 9.887208 10.765578 10.914049 2.160624 1.093396 6.143165 6.985051 7.793591 9.633026 5.393095 4.340313 6.082821 5.194804 6.602812 5.765453 10.222622 11.692245 11.936723 3.078942 2.515669 0.000000 8.901683 7.253968 5.440288 6.667443 3.330126 7.690877 4.443230 5.939725 6.815213 5.909410 5.514469 7.562249 6.765521 7.538146 8.956121 7.687453 9.241130 10.072080 6.747170 5.895376 10.566167 11.296335 11.520289 2.140679 1.093469 7.072860 8.332582 8.559069 10.071485 6.992265 5.709106 7.446267 5.585089 6.983510 5.741830 10.948696 12.173620 12.543540 2.507266 2.509228 1.773002 0.000000 7.760118 6.461506 3.991622 6.029829 2.634296 6.685084 3.930876 4.793517 5.738562 4.458140 4.719320 6.301825 5.175210 6.053375 8.273695 6.883314 8.747002 9.306866 6.211211 4.294657 10.126342 10.611065 10.980288 2.159327 1.093304 5.371368 6.795889 8.167880 9.186866 6.377351 5.303448 7.088945 3.865767 5.366300 4.293978 10.629192 11.437511 12.043218 2.510260 3.079847 1.777663 1.773214 0.000000 C18H18ClNO5 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 0 0 0 0 0 345.64929999999976 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;7;2;3;4;5;6;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9582,4.1966,-.3035;.0713,1.6053,-1.4036;-1.9709,-1.2313,1.7903;.9873,-1.0305,-.5948;-2.3683,-1.766,-1.0886;1.263,-1.1203,1.6467;-.9923,-1.9337,-1.0662;-.9893,.1915,.2069;-.7322,1.4691,-.3044;-1.7926,.035,1.354;-.3961,-.9815,-.4693;-1.2778,2.5877,.3337;-2.328,1.1655,1.9772;-2.0672,2.4331,1.4648;3.1771,-.7578,.2514;1.7452,-.9813,.5463;3.6268,-.4182,-1.0318;4.0924,-.8789,1.3058;-.6285,1.5739,-2.6684;-2.7768,-1.4582,2.9542;4.9838,-.2035,-1.2532;5.4471,-.6673,1.0767;5.8938,-.3292,-.2025;-2.9999,-2.9345,-1.6616;-4.488,-2.6634,-1.6688;-2.939,1.0742,2.8638;-2.4821,3.3055,1.9545;2.919,-.3146,-1.8439;3.734,-1.1401,2.2941;-1.346,2.3966,-2.7331;-1.1455,.6183,-2.7964;.135,1.6878,-3.437;-3.802,-1.1111,2.7947;-2.3443,-.9695,3.8321;-2.7756,-2.5371,3.1006;5.3315,.0639,-2.2446;6.1545,-.7647,1.8924;6.9507,-.1624,-.3797;-2.7512,-3.8058,-1.048;-2.6091,-3.0876,-2.6726;-4.7229,-1.7832,-2.2734;-5.0118,-3.5234,-2.0951;-4.8599,-2.5022,-.6534; 0.2420443 0.1467044 0.1226030 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= 666 RedAO= T EigKep= 1.32D-06 NBF= 666 NBsUse= 663 1.00D-06 EigRej= 8.46D-07 NBFU= 663 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= 678 678 678 678 678 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1588.14288472966 -1588.14288472975 -0.000000000088 -1588.14288473 2 1.582504918511e+03 -8.515484919134e+03 2.951858815527e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548779181 LenY= 7548301009 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. PT420S 2024-08-23T16:03:07.000 -101.56000 -19.19269 -19.17567 -19.16483 -19.15386 -19.13126 -14.37641 -10.32511 -10.28664 -10.25651 -10.25639 -10.23864 -10.21892 -10.21870 -10.21726 -10.20538 -10.20054 -10.19710 -10.18965 -10.18908 -10.18783 -10.18567 -10.18349 -10.18333 -10.15990 -9.47451 -7.23913 -7.22935 -7.22899 -1.13962 -1.10347 -1.08100 -1.07103 -1.04860 -0.90078 -0.89193 -0.87247 -0.84795 -0.78667 -0.77845 -0.76075 -0.75945 -0.75103 -0.70578 -0.69829 -0.68853 -0.65090 -0.62901 -0.61628 -0.60497 -0.59715 -0.56261 -0.55478 -0.54601 -0.53275 -0.52445 -0.50834 -0.49815 -0.49223 -0.48440 -0.48112 -0.47539 -0.46795 -0.46524 -0.45906 -0.45423 -0.45286 -0.44644 -0.43398 -0.42588 -0.42245 -0.41056 -0.40451 -0.40234 -0.39508 -0.38756 -0.38078 -0.37195 -0.36921 -0.36687 -0.36274 -0.35583 -0.35348 -0.34815 -0.33772 -0.32308 -0.31497 -0.30845 -0.30196 -0.29340 -0.27389 -0.27244 -0.26902 -0.25363 -0.23366 -0.06939 -0.04868 -0.02357 -0.01563 -0.00697 0.00315 0.00531 0.01151 0.01737 0.02157 0.02694 0.03002 0.03367 0.03497 0.03546 0.04374 0.04527 0.04806 0.05099 0.05345 0.06020 0.06169 0.06358 0.06843 0.07005 0.07291 0.07660 0.07876 0.08255 0.08417 0.09187 0.09349 0.09496 0.09834 0.10009 0.10564 0.10624 0.10947 0.11645 0.11812 0.12301 0.12569 0.12728 0.13041 0.13731 0.13795 0.13903 0.14242 0.14396 0.14591 0.14795 0.15217 0.15329 0.15594 0.16091 0.16565 0.16881 0.17051 0.17387 0.17779 0.17880 0.18193 0.18317 0.18641 0.18903 0.19410 0.19566 0.19768 0.19953 0.20407 0.20682 0.20830 0.20984 0.21063 0.21662 0.21787 0.22113 0.22267 0.22731 0.22921 0.23041 0.23141 0.23388 0.23714 0.24160 0.24415 0.24621 0.24782 0.25113 0.25279 0.25584 0.25964 0.26204 0.26483 0.26767 0.26945 0.27194 0.27353 0.27917 0.28146 0.28481 0.28800 0.29207 0.29359 0.29625 0.30310 0.30397 0.31061 0.31254 0.31937 0.32227 0.32456 0.32733 0.32945 0.33742 0.34050 0.34722 0.35016 0.35620 0.35987 0.36319 0.36959 0.37015 0.37505 0.37921 0.38122 0.38385 0.39492 0.39527 0.40361 0.40702 0.42066 0.42291 0.42653 0.43046 0.43866 0.44569 0.44833 0.45413 0.45692 0.46140 0.46622 0.47421 0.48079 0.48341 0.49064 0.50001 0.50471 0.51005 0.51453 0.51928 0.52217 0.52776 0.53291 0.53693 0.54147 0.54364 0.54578 0.55159 0.55331 0.55805 0.55992 0.56593 0.56917 0.57783 0.58315 0.58662 0.59305 0.59568 0.60003 0.60764 0.61484 0.61716 0.62363 0.62904 0.63397 0.64260 0.64973 0.65744 0.66153 0.66365 0.66950 0.67429 0.68006 0.68599 0.68821 0.69282 0.69841 0.70013 0.70711 0.70874 0.71616 0.71994 0.72196 0.72725 0.72941 0.73541 0.74053 0.74914 0.75219 0.75575 0.76387 0.77348 0.77790 0.78290 0.78537 0.79504 0.80664 0.81970 0.82479 0.83000 0.83386 0.84230 0.84798 0.85344 0.86570 0.86644 0.87028 0.87897 0.88132 0.88456 0.89883 0.90270 0.91480 0.91695 0.92164 0.92553 0.94207 0.94709 0.95758 0.96032 0.96814 0.98054 0.98640 0.99491 1.00116 1.00421 1.00835 1.01601 1.02765 1.03436 1.04282 1.04440 1.05009 1.05796 1.06110 1.06471 1.07205 1.07987 1.08516 1.09448 1.11740 1.11995 1.12448 1.13166 1.13710 1.15212 1.16543 1.17128 1.19154 1.19637 1.20032 1.20450 1.21395 1.22836 1.23594 1.24232 1.24962 1.25622 1.26072 1.26700 1.28484 1.29418 1.30303 1.31591 1.32955 1.33734 1.34728 1.35706 1.36863 1.37857 1.38993 1.42044 1.43378 1.43825 1.44590 1.45057 1.46670 1.47557 1.48385 1.48485 1.49256 1.49833 1.51175 1.51943 1.52063 1.52906 1.53358 1.54046 1.54534 1.55233 1.56541 1.56684 1.56997 1.58215 1.58631 1.59028 1.59672 1.60181 1.60675 1.61648 1.62021 1.63149 1.63706 1.64411 1.65177 1.65667 1.66372 1.66766 1.67244 1.68186 1.69623 1.69923 1.70789 1.72121 1.72353 1.72678 1.74286 1.74872 1.75805 1.76442 1.77310 1.77893 1.78136 1.78893 1.79674 1.80688 1.82464 1.82621 1.84106 1.84545 1.85487 1.87371 1.88268 1.89038 1.89728 1.90204 1.91290 1.91889 1.92552 1.93333 1.93429 1.94906 1.95120 1.95921 1.96701 1.97620 1.98484 1.99692 2.00737 2.02739 2.02861 2.03582 2.04144 2.04657 2.05841 2.06584 2.08205 2.08696 2.08921 2.10368 2.12455 2.13624 2.14735 2.16686 2.17178 2.18426 2.18677 2.20435 2.21119 2.21986 2.24950 2.26903 2.27521 2.29140 2.30014 2.30603 2.31912 2.33574 2.35904 2.38048 2.39571 2.40217 2.40795 2.41465 2.42775 2.43917 2.45154 2.45776 2.46171 2.47319 2.48386 2.49719 2.50574 2.52653 2.54372 2.54544 2.56375 2.56761 2.57983 2.58561 2.58990 2.59256 2.60680 2.62865 2.63635 2.64514 2.64983 2.66132 2.66236 2.66403 2.66737 2.69446 2.70225 2.70542 2.71402 2.71549 2.72347 2.73030 2.74064 2.75538 2.76139 2.76594 2.78179 2.78994 2.79707 2.80233 2.80992 2.82007 2.83018 2.83313 2.84227 2.84615 2.85533 2.86012 2.86450 2.88376 2.90331 2.90939 2.91354 2.92878 2.93341 2.94549 2.95881 2.97210 3.03103 3.03359 3.05015 3.06021 3.07438 3.07918 3.09680 3.10038 3.10980 3.11987 3.14035 3.14696 3.16145 3.18863 3.19868 3.22171 3.23794 3.23945 3.25296 3.26182 3.28394 3.30053 3.30734 3.34640 3.35919 3.36472 3.38195 3.40345 3.42692 3.43562 3.44545 3.49843 3.52568 3.54658 3.58713 3.60905 3.61774 3.63448 3.68276 3.75905 3.78868 3.79601 3.81500 3.81774 3.82059 3.82795 3.83330 3.86572 3.90050 3.97511 3.99325 4.00501 4.02748 4.05144 4.06927 4.08789 4.11384 4.14594 4.15774 4.18319 4.20805 4.23716 4.24784 4.29199 4.36363 4.39586 4.71498 4.84025 4.84923 5.05193 5.09637 5.11912 5.13826 5.21177 5.26730 5.40486 5.41711 5.47226 5.50200 5.66652 5.73649 5.80521 5.83082 5.94960 9.80886 23.54416 23.62041 23.87334 23.88942 23.90017 23.91003 23.93073 23.93944 23.94522 23.94772 23.96378 23.98792 24.02549 24.05681 24.07198 24.09518 24.15336 24.18541 25.87085 26.21245 26.69496 35.58620 49.91935 49.93485 49.97978 49.99579 50.03355 215.80638 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 39 40 41 42 43 Cl O O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.329202 -0.082842 -0.104360 0.198002 0.134421 -0.205296 -0.281169 0.094239 -1.085853 -0.353769 0.338208 0.903612 -0.068671 -0.687542 0.586778 -0.510158 -0.084429 -0.055932 -0.257241 -0.273696 -0.511347 -0.358222 -0.164042 -0.104863 -0.517423 0.172250 0.185654 0.180222 0.169042 0.174884 0.184975 0.185244 0.181452 0.177485 0.186410 0.165626 0.166294 0.167843 0.174800 0.172942 0.157092 0.166200 0.153979 -0.00000 -2.0735 -0.7285 0.0740 2.1990 -112.0318 -158.7663 -132.3783 6.2528 -8.6689 0.2841 22.3603 -24.3742 2.0138 6.2528 -8.6689 0.2841 87.1820 -45.2031 -1.2904 -60.5763 -36.6169 23.2605 -44.2697 2.4315 1.6979 -18.5094 -6237.5377 -3575.3846 -1837.7566 146.8793 -34.7691 162.8837 15.3799 -104.5085 -72.0707 -1799.5098 -1323.9948 -866.8859 -4.9173 14.9102 43.2073 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GRINYON ALCAMI 2024-08-23T00:00:00.000 0 Wavefunction BenzoximateCONF100 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1588.1428847 RMSD=4.512e-10 Dipole=0.6366807,-0.2489328,-0.5302482 Quadrupole=6.532556,-5.9069302,-0.6256258,-3.6975574,-15.9860083,-7.6481614 PG=C01[X(C18H18Cl1N1O5)] 0 2.3513471013 2.0687899706 2.7061291059 0 0.6104846259 -0.2507934892 1.948548567 0 0.9493047686 0.2797958821 -2.7441472652 0 -1.3290431513 -1.1150747276 -0.0343359401 0 1.5464568079 -2.349533424 -1.5350925628 0 -1.9510953612 0.6195472073 -1.342928454 0 0.2200096647 -2.2705801298 -1.1397956517 0 0.815755678 0.0231528485 -0.4178567241 0 1.131362906 0.4320449676 0.883255805 0 1.3216887111 0.7311222582 -1.5262287205 0 -0.0621238272 -1.1513908476 -0.6047953859 0 1.9510832945 1.5491976094 1.0732031289 0 2.1387125388 1.8451651551 -1.315072951 0 2.4474529771 2.2474819714 -0.0188127084 0 -3.3610636907 -0.0253112973 0.4840621775 0 -2.1762981211 -0.1006989174 -0.3978103297 0 -3.4546421535 -0.7703927021 1.6674062293 0 -4.4028531823 0.8360089126 0.1138129014 0 1.4296996804 -1.3444067071 2.4213543609 0 1.4289683882 0.9577727066 -3.9128386002 0 -4.585118985 -0.6515904262 2.4702673334 0 -5.5311861086 0.946621171 0.9181839548 0 -5.623094392 0.203379384 2.0969013013 0 1.7771455627 -3.5860532092 -2.2494782372 0 3.242365575 -3.6034190714 -2.6244847999 0 2.5317192618 2.4116644096 -2.147184109 0 3.0782030219 3.1137553147 0.1381539587 0 -2.6458995254 -1.4278174176 1.9587755313 0 -4.3196562262 1.4086512 -0.8020150505 0 2.4024240677 -0.9787516207 2.7620013655 0 1.5677147647 -2.0888019407 1.6316609521 0 0.887650297 -1.786482764 3.2564546003 0 2.5211864691 0.922540189 -3.965812123 0 1.0826222366 1.9951529904 -3.9345136866 0 1.0052081411 0.4148568532 -4.7561753255 0 -4.6556877649 -1.2241806697 3.3880485532 0 -6.3377955692 1.6105797964 0.6288424812 0 -6.502995712 0.2919003725 2.7247395003 0 1.1336599131 -3.6068663902 -3.1343874144 0 1.513790012 -4.4252415984 -1.5978105359 0 3.8751841252 -3.5685067611 -1.7335099314 0 3.4668598963 -4.5240826307 -3.1700621044 0 3.4907939462 -2.7536230859 -3.2659243386 Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C18H18ClNO5)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 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 0 0 0 0 0 345.64929999999976 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;7;2;3;4;5;6;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3513,2.0688,2.7061;.6105,-.2508,1.9485;.9493,.2798,-2.7441;-1.329,-1.1151,-.0343;1.5465,-2.3495,-1.5351;-1.9511,.6195,-1.3429;.22,-2.2706,-1.1398;.8158,.0232,-.4179;1.1314,.432,.8833;1.3217,.7311,-1.5262;-.0621,-1.1514,-.6048;1.9511,1.5492,1.0732;2.1387,1.8452,-1.3151;2.4475,2.2475,-.0188;-3.3611,-.0253,.4841;-2.1763,-.1007,-.3978;-3.4546,-.7704,1.6674;-4.4029,.836,.1138;1.4297,-1.3444,2.4214;1.429,.9578,-3.9128;-4.5851,-.6516,2.4703;-5.5312,.9466,.9182;-5.6231,.2034,2.0969;1.7771,-3.5861,-2.2495;3.2424,-3.6034,-2.6245;2.5317,2.4117,-2.1472;3.0782,3.1138,.1382;-2.6459,-1.4278,1.9588;-4.3197,1.4087,-.802;2.4024,-.9788,2.762;1.5677,-2.0888,1.6317;.8877,-1.7865,3.2565;2.5212,.9225,-3.9658;1.0826,1.9952,-3.9345;1.0052,.4149,-4.7562;-4.6557,-1.2242,3.388;-6.3378,1.6106,.6288;-6.503,.2919,2.7247;1.1337,-3.6069,-3.1344;1.5138,-4.4252,-1.5978;3.8752,-3.5685,-1.7335;3.4669,-4.5241,-3.1701;3.4908,-2.7536,-3.2659; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Benzoximate CONF100 octanol 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 39 40 41 42 43 35 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 691 A 666 A 666 1061 691 95 95 2393.0192649108 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0451689891 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.997499 0.000000 5.905229 4.734735 0.000000 5.585017 2.905268 3.805208 0.000000 6.177167 4.173309 2.954958 3.470542 0.000000 6.083271 4.260634 3.239007 2.260150 4.591867 0.000000 6.177691 3.710779 3.100038 2.226387 1.386346 3.620469 0.000000 4.037569 2.391037 2.344212 2.458213 2.722458 2.977735 2.477362 0.000000 2.736816 1.368368 3.635159 3.047811 3.709163 3.806915 3.496782 1.399891 0.000000 4.556578 3.680224 1.351181 3.558169 3.088857 3.279812 3.220752 1.409141 2.435423 0.000000 5.211202 2.789811 2.765522 1.389902 2.211002 2.692448 1.272167 1.478233 2.479108 2.511540 0.000000 1.759726 2.409025 4.145733 4.368549 4.708188 4.682835 4.741802 2.416825 1.398589 2.796861 3.763225 0.000000 4.033025 4.168903 2.430499 4.735888 4.242013 4.269595 4.544392 2.423828 2.800770 1.397572 3.785171 2.413848 0.000000 2.732485 3.672376 3.680175 5.056575 4.923764 4.873467 5.160522 2.787349 2.416947 2.416401 4.265406 1.387978 1.391930 0.000000 6.477228 4.238957 5.393858 2.363351 5.793337 2.396194 4.527939 4.273362 4.533258 5.151857 3.651941 5.571810 6.081374 6.257582 0.000000 5.902601 3.646106 3.926763 1.370734 4.495506 1.209429 3.316808 2.994683 3.586860 3.768443 2.369922 4.682021 4.821522 5.199679 1.478868 0.000000 6.545946 4.107832 6.321349 2.744613 6.144972 3.640701 4.861482 4.818126 4.805433 5.938618 4.100883 5.912313 6.857255 6.840002 1.401501 2.519479 0.000000 7.338874 5.448023 6.092857 3.643760 6.947004 2.860082 5.709053 5.308228 5.602033 5.955763 4.827845 6.465414 6.771425 6.995466 1.401529 2.469155 2.427608 0.000000 3.546892 1.445907 5.436103 3.700496 4.083795 5.427404 3.873362 3.210649 2.368656 4.461267 3.379405 3.234548 4.963563 4.460034 5.333341 4.743176 4.975412 6.640605 0.000000 6.774649 6.040398 1.433726 5.190964 4.075016 4.259538 4.424207 3.669393 4.833992 2.399747 4.197032 5.048069 2.835417 4.226594 6.575986 5.145263 7.614154 7.087940 6.739587 0.000000 7.454573 5.237091 7.660773 4.133991 7.518121 4.805656 6.224383 6.161655 6.030840 7.264589 5.492112 7.036846 8.110025 8.003575 2.415688 3.785732 1.391646 2.792678 6.054786 8.916464 0.000000 8.160290 6.341575 7.473559 4.776598 8.183901 4.246958 6.903761 6.551448 6.682482 7.278976 6.052418 7.508095 8.038791 8.138113 2.417136 3.752865 2.796695 1.390102 7.480793 8.472464 2.420390 0.000000 8.212346 6.251863 8.163211 4.971858 8.432746 5.048683 7.123100 6.914859 6.866434 7.850834 6.329215 7.760628 8.636126 8.590014 2.787532 4.265730 2.415550 2.412851 7.227919 9.296111 1.395625 1.396506 0.000000 7.540889 5.487120 3.984320 4.545437 1.446563 5.692863 2.320891 4.159985 5.135774 4.400970 3.466334 6.118927 5.522859 6.281346 6.822926 5.586241 7.116286 7.958151 5.192531 4.851221 8.447809 9.164657 9.381597 0.000000 7.834750 6.251362 4.511298 5.813648 2.373839 6.815267 3.621519 4.889751 5.748526 4.866561 4.583802 6.472230 5.711364 6.454026 8.128419 6.825617 8.443712 9.255062 5.818023 5.074715 9.794861 10.498980 10.741489 1.512548 0.000000 4.868752 5.249271 2.721261 5.639814 4.900449 4.894296 5.318106 3.411758 3.881167 2.161939 4.669298 3.384063 1.080641 2.136357 6.898348 5.615844 7.779017 7.462110 6.016150 2.539172 9.019633 8.749473 9.454616 6.045863 6.075694 0.000000 2.866142 4.548335 4.568500 6.110366 5.915532 5.805904 6.228442 3.870354 3.396606 3.395946 5.348373 2.143025 2.145654 1.083011 7.171997 6.183022 7.752631 7.820161 5.273118 4.876349 8.851163 8.912155 9.381874 7.230558 7.264954 2.452416 0.000000 6.144695 3.462590 6.161081 2.409235 5.534666 3.946607 4.304048 4.442606 4.345520 5.705088 3.650233 5.547892 6.657553 6.584901 2.157142 2.745044 1.082205 3.408179 4.102614 7.534683 2.150517 3.878875 3.397583 6.475393 7.772463 7.642530 7.530332 0.000000 7.566052 5.884356 5.727839 3.987768 7.005186 2.554477 5.853153 5.332883 5.788567 5.727853 4.971850 6.546630 6.493404 6.863731 2.151544 2.652452 3.405073 1.083320 7.143146 6.551885 3.875938 2.154150 3.399316 8.013315 9.253454 7.053854 7.649812 4.297555 0.000000 3.048482 2.098255 5.832081 4.664969 4.590941 6.193395 4.653576 3.692266 2.671260 4.741368 4.176017 3.073479 4.966547 4.259523 6.270235 5.632059 5.962112 7.524497 1.093589 7.017922 7.001279 8.369522 8.139333 5.683654 6.050505 5.967557 4.908143 5.131511 7.974225 0.000000 4.365104 2.096421 5.014019 3.480646 3.177540 5.344657 3.087122 3.037486 2.665555 4.240845 2.921789 3.700525 4.948270 4.722432 5.465147 4.699887 5.192644 6.819535 1.093978 6.327902 6.373869 7.753531 7.561632 4.165197 4.818018 5.955096 5.619496 4.277669 7.267468 1.790704 0.000000 4.160336 2.036119 6.346695 4.024155 4.869289 5.916230 4.472931 4.096403 3.257811 5.422249 4.026744 4.126044 5.971004 5.425240 5.370238 5.057994 4.734239 6.689027 1.089331 7.695630 5.644225 7.357909 6.906078 5.860457 6.590250 7.037522 6.207629 3.781347 7.334582 1.786464 1.787131 0.000000 6.771819 6.325121 2.091984 5.867934 4.191057 5.193518 4.845390 4.037992 5.068102 2.725253 4.719228 5.109735 2.832656 4.164098 7.436442 5.986987 8.385088 8.036987 6.864859 1.094069 9.715996 9.417786 10.178556 4.881272 4.775308 2.350534 4.685534 8.205102 7.552685 6.992316 6.427207 7.884693 0.000000 6.761155 6.314872 2.092175 5.540851 4.984843 4.220432 5.172140 4.040653 5.065233 2.730341 4.722098 5.101993 2.828302 4.154413 6.584256 5.246087 7.721173 6.915418 7.188197 1.093885 8.952640 8.269858 9.195382 5.871249 6.142042 2.338356 4.671214 7.768491 6.272252 7.445086 6.920715 8.127042 1.794699 0.000000 7.761029 6.749238 2.017331 5.484997 4.279039 4.520164 4.572342 4.360084 5.640868 3.260788 4.563582 6.013573 3.895099 5.280264 6.835069 5.420620 7.909329 7.289807 7.402171 1.088828 9.198399 8.672115 9.536445 4.784004 5.069075 3.622749 5.961193 7.862353 6.706504 7.772859 6.883979 8.310352 1.783426 1.782823 0.000000 7.772207 5.545468 8.442850 4.774011 7.998146 5.752938 6.735633 6.780667 6.519741 7.981376 6.086783 7.529911 8.814994 8.608935 3.398011 4.662865 2.146868 3.876716 6.162864 9.751252 1.084049 3.402809 2.154267 8.873640 10.207379 9.773279 9.444182 2.474578 4.959975 7.090071 6.524048 5.573338 10.497390 9.844401 10.052889 0.000000 8.945741 7.313339 8.139403 5.740784 9.084412 4.910516 7.822806 7.401946 7.565844 8.005341 6.966663 8.301008 8.699714 8.832083 3.399711 4.615252 3.880750 2.146909 8.501707 9.020845 3.402960 1.084056 2.155506 10.056938 11.381977 9.328256 9.547845 4.962930 2.482139 9.361968 8.785679 8.405442 10.003290 8.719789 9.184110 4.298671 0.000000 9.030895 7.176252 9.243682 6.030080 9.482459 6.113352 8.166991 7.969458 7.854561 8.915679 7.392816 8.705161 9.664980 9.563572 3.872079 5.350212 3.396893 3.394641 8.105381 10.364212 2.152483 2.153304 1.084547 10.408751 11.779634 10.481179 10.317590 4.292007 4.295591 8.995690 8.485218 7.695716 11.251536 10.236617 10.599638 2.480126 2.481731 0.000000 8.234529 6.113360 3.910552 4.678061 2.075821 5.530607 2.568816 4.545068 5.696865 4.630300 3.722646 6.704998 5.834782 6.760640 6.791410 5.544176 7.221864 7.806595 6.006049 4.639949 8.535235 9.032041 9.356179 1.094336 2.169482 6.257144 7.723829 6.706238 7.767499 6.579069 5.020771 6.649600 4.809576 5.659101 4.338312 9.040791 9.859325 10.385002 0.000000 7.835678 5.551454 4.875460 4.635014 2.076912 6.125381 2.554645 4.654864 5.467648 5.160437 3.766654 6.558922 6.307810 6.920275 6.888961 5.810200 6.978888 8.100437 5.064810 5.860324 8.245386 9.209714 9.274166 1.094652 2.171964 6.934066 7.892872 6.239942 8.288347 5.628137 3.986395 5.560485 5.934732 6.845988 5.801765 8.553832 10.150691 10.256935 1.781939 0.000000 7.335638 5.934900 4.938784 5.999208 2.635951 7.185950 3.923953 4.898067 5.511845 5.005009 4.755927 6.145787 5.700725 6.229312 8.356742 7.101424 8.551142 9.557105 5.309417 5.587544 9.887208 10.765578 10.914049 2.160624 1.093396 6.143165 6.985051 7.793591 9.633026 5.393095 4.340313 6.082821 5.194804 6.602812 5.765453 10.222622 11.692245 11.936723 3.078942 2.515669 0.000000 8.901683 7.253968 5.440288 6.667443 3.330126 7.690877 4.443230 5.939725 6.815213 5.909410 5.514469 7.562249 6.765521 7.538146 8.956121 7.687453 9.241130 10.072080 6.747170 5.895376 10.566167 11.296335 11.520289 2.140679 1.093469 7.072860 8.332582 8.559069 10.071485 6.992265 5.709106 7.446267 5.585089 6.983510 5.741830 10.948696 12.173620 12.543540 2.507266 2.509228 1.773002 0.000000 7.760118 6.461506 3.991622 6.029829 2.634296 6.685084 3.930876 4.793517 5.738562 4.458140 4.719320 6.301825 5.175210 6.053375 8.273695 6.883314 8.747002 9.306866 6.211211 4.294657 10.126342 10.611065 10.980288 2.159327 1.093304 5.371368 6.795889 8.167880 9.186866 6.377351 5.303448 7.088945 3.865767 5.366300 4.293978 10.629192 11.437511 12.043218 2.510260 3.079847 1.777663 1.773214 0.000000 C18H18ClNO5 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 0 0 0 0 0 345.64929999999976 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;7;2;3;4;5;6;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9582,4.1966,-.3035;.0713,1.6053,-1.4036;-1.9709,-1.2313,1.7903;.9873,-1.0305,-.5948;-2.3683,-1.766,-1.0886;1.263,-1.1203,1.6467;-.9923,-1.9337,-1.0662;-.9893,.1915,.2069;-.7322,1.4691,-.3044;-1.7926,.035,1.354;-.3961,-.9815,-.4693;-1.2778,2.5877,.3337;-2.328,1.1655,1.9772;-2.0672,2.4331,1.4648;3.1771,-.7578,.2514;1.7452,-.9813,.5463;3.6268,-.4182,-1.0318;4.0924,-.8789,1.3058;-.6285,1.5739,-2.6684;-2.7768,-1.4582,2.9542;4.9838,-.2035,-1.2532;5.4471,-.6673,1.0767;5.8938,-.3292,-.2025;-2.9999,-2.9345,-1.6616;-4.488,-2.6634,-1.6688;-2.939,1.0742,2.8638;-2.4821,3.3055,1.9545;2.919,-.3146,-1.8439;3.734,-1.1401,2.2941;-1.346,2.3966,-2.7331;-1.1455,.6183,-2.7964;.135,1.6878,-3.437;-3.802,-1.1111,2.7947;-2.3443,-.9695,3.8321;-2.7756,-2.5371,3.1006;5.3315,.0639,-2.2446;6.1545,-.7647,1.8924;6.9507,-.1624,-.3797;-2.7512,-3.8058,-1.048;-2.6091,-3.0876,-2.6726;-4.7229,-1.7832,-2.2734;-5.0118,-3.5234,-2.0951;-4.8599,-2.5022,-.6534; 0.2420443 0.1467044 0.1226030 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= 666 RedAO= T EigKep= 1.32D-06 NBF= 666 NBsUse= 663 1.00D-06 EigRej= 8.46D-07 NBFU= 663 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= 678 678 678 678 678 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1588.14288472966 -1588.14288473 1 1.582504918567e+03 -8.515484918971e+03 2.951858815309e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548779181 LenY= 7548301009 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. 1 Singlet-A 3.9017 317.77 0.0111 0.000 95 96 0.70269 -1587.99950083 2 Singlet-A 4.3159 287.27 0.1088 0.000 94 96 0.32654 95 97 0.60409 3 Singlet-A 4.3811 283.00 0.0568 0.000 94 96 0.61037 95 97 -0.31752 4 Singlet-A 4.6867 264.54 0.0404 0.000 91 98 0.14935 92 98 0.16320 93 96 0.65998 5 Singlet-A 4.8761 254.27 0.0681 0.000 91 96 -0.33252 92 96 0.32007 94 97 0.50960 95 99 -0.10772 6 Singlet-A 4.9008 252.99 0.0737 0.000 91 96 0.38857 92 96 -0.33908 92 97 -0.10273 94 97 0.44619 7 Singlet-A 4.9887 248.53 0.2409 0.000 88 96 0.35866 89 96 0.27513 90 96 0.12252 91 96 -0.35633 92 96 -0.34255 94 96 -0.10079 8 Singlet-A 5.1759 239.54 0.1627 0.000 88 96 0.32698 89 96 0.29152 90 96 0.18797 91 96 0.24377 91 97 0.14424 92 96 0.36732 92 97 -0.10979 9 Singlet-A 5.2266 237.22 0.0083 0.000 88 96 0.11424 91 96 0.16065 91 97 -0.23616 92 97 0.26041 94 99 0.11861 95 99 -0.33586 95 100 0.41304 10 Singlet-A 5.2841 234.64 0.0013 0.000 95 98 0.69746 PT12385.200S 2024-08-23T16:29:03.000 -101.56000 -19.19269 -19.17567 -19.16483 -19.15386 -19.13126 -14.37641 -10.32511 -10.28664 -10.25651 -10.25639 -10.23864 -10.21892 -10.21870 -10.21726 -10.20538 -10.20054 -10.19710 -10.18965 -10.18908 -10.18783 -10.18567 -10.18349 -10.18333 -10.15990 -9.47451 -7.23913 -7.22935 -7.22899 -1.13962 -1.10347 -1.08100 -1.07103 -1.04860 -0.90078 -0.89193 -0.87247 -0.84795 -0.78667 -0.77845 -0.76075 -0.75945 -0.75103 -0.70578 -0.69829 -0.68853 -0.65090 -0.62901 -0.61628 -0.60497 -0.59715 -0.56261 -0.55478 -0.54601 -0.53275 -0.52445 -0.50834 -0.49815 -0.49223 -0.48440 -0.48112 -0.47539 -0.46795 -0.46524 -0.45906 -0.45423 -0.45286 -0.44644 -0.43398 -0.42588 -0.42245 -0.41056 -0.40451 -0.40234 -0.39508 -0.38756 -0.38078 -0.37195 -0.36921 -0.36687 -0.36274 -0.35583 -0.35348 -0.34815 -0.33772 -0.32308 -0.31497 -0.30845 -0.30196 -0.29340 -0.27389 -0.27244 -0.26902 -0.25363 -0.23366 -0.06939 -0.04868 -0.02357 -0.01563 -0.00697 0.00315 0.00531 0.01151 0.01737 0.02157 0.02694 0.03002 0.03367 0.03497 0.03546 0.04374 0.04527 0.04806 0.05099 0.05345 0.06020 0.06169 0.06358 0.06843 0.07005 0.07291 0.07660 0.07876 0.08255 0.08417 0.09187 0.09349 0.09496 0.09834 0.10009 0.10564 0.10624 0.10947 0.11645 0.11812 0.12301 0.12569 0.12728 0.13041 0.13731 0.13795 0.13903 0.14242 0.14396 0.14591 0.14795 0.15217 0.15329 0.15594 0.16091 0.16565 0.16881 0.17051 0.17387 0.17779 0.17880 0.18193 0.18317 0.18641 0.18903 0.19410 0.19566 0.19768 0.19953 0.20407 0.20682 0.20830 0.20984 0.21063 0.21662 0.21787 0.22113 0.22267 0.22731 0.22921 0.23041 0.23141 0.23388 0.23714 0.24160 0.24415 0.24621 0.24782 0.25113 0.25279 0.25584 0.25964 0.26204 0.26483 0.26767 0.26945 0.27194 0.27353 0.27917 0.28146 0.28481 0.28800 0.29207 0.29359 0.29625 0.30310 0.30397 0.31061 0.31254 0.31937 0.32227 0.32456 0.32733 0.32945 0.33742 0.34050 0.34722 0.35016 0.35620 0.35987 0.36319 0.36959 0.37015 0.37505 0.37921 0.38122 0.38385 0.39492 0.39527 0.40361 0.40702 0.42066 0.42291 0.42653 0.43046 0.43866 0.44569 0.44833 0.45413 0.45692 0.46140 0.46622 0.47421 0.48079 0.48341 0.49064 0.50001 0.50471 0.51005 0.51453 0.51928 0.52217 0.52776 0.53291 0.53693 0.54147 0.54364 0.54578 0.55159 0.55331 0.55805 0.55992 0.56593 0.56917 0.57783 0.58315 0.58662 0.59305 0.59568 0.60003 0.60764 0.61484 0.61716 0.62363 0.62904 0.63397 0.64260 0.64973 0.65744 0.66153 0.66365 0.66950 0.67429 0.68006 0.68599 0.68821 0.69282 0.69841 0.70013 0.70711 0.70874 0.71616 0.71994 0.72196 0.72725 0.72941 0.73541 0.74053 0.74914 0.75219 0.75575 0.76387 0.77348 0.77790 0.78290 0.78537 0.79504 0.80664 0.81970 0.82479 0.83000 0.83386 0.84230 0.84798 0.85344 0.86570 0.86644 0.87028 0.87897 0.88132 0.88456 0.89883 0.90270 0.91480 0.91695 0.92164 0.92553 0.94207 0.94709 0.95758 0.96032 0.96814 0.98054 0.98640 0.99491 1.00116 1.00421 1.00835 1.01601 1.02765 1.03436 1.04282 1.04440 1.05009 1.05796 1.06110 1.06471 1.07205 1.07987 1.08516 1.09448 1.11740 1.11995 1.12448 1.13166 1.13710 1.15212 1.16543 1.17128 1.19154 1.19637 1.20032 1.20450 1.21395 1.22836 1.23594 1.24232 1.24962 1.25622 1.26072 1.26700 1.28484 1.29418 1.30303 1.31591 1.32955 1.33734 1.34728 1.35706 1.36863 1.37857 1.38993 1.42044 1.43378 1.43825 1.44590 1.45057 1.46670 1.47557 1.48385 1.48485 1.49256 1.49833 1.51175 1.51943 1.52063 1.52906 1.53358 1.54046 1.54534 1.55233 1.56541 1.56684 1.56997 1.58215 1.58631 1.59028 1.59672 1.60181 1.60675 1.61648 1.62021 1.63149 1.63706 1.64411 1.65177 1.65667 1.66372 1.66766 1.67244 1.68186 1.69623 1.69923 1.70789 1.72121 1.72353 1.72678 1.74286 1.74872 1.75805 1.76442 1.77310 1.77893 1.78136 1.78893 1.79674 1.80688 1.82464 1.82621 1.84106 1.84545 1.85487 1.87371 1.88268 1.89038 1.89728 1.90204 1.91290 1.91889 1.92552 1.93333 1.93429 1.94906 1.95120 1.95921 1.96701 1.97620 1.98484 1.99692 2.00737 2.02739 2.02861 2.03582 2.04144 2.04657 2.05841 2.06584 2.08205 2.08696 2.08921 2.10368 2.12455 2.13624 2.14735 2.16686 2.17178 2.18426 2.18677 2.20435 2.21119 2.21986 2.24950 2.26903 2.27521 2.29140 2.30014 2.30603 2.31912 2.33574 2.35904 2.38048 2.39571 2.40217 2.40795 2.41465 2.42775 2.43917 2.45154 2.45776 2.46171 2.47319 2.48386 2.49719 2.50574 2.52653 2.54372 2.54544 2.56375 2.56761 2.57983 2.58561 2.58990 2.59256 2.60680 2.62865 2.63635 2.64514 2.64983 2.66132 2.66236 2.66403 2.66737 2.69446 2.70225 2.70542 2.71402 2.71549 2.72347 2.73030 2.74064 2.75538 2.76139 2.76594 2.78179 2.78994 2.79707 2.80233 2.80992 2.82007 2.83018 2.83313 2.84227 2.84615 2.85533 2.86012 2.86450 2.88376 2.90331 2.90939 2.91354 2.92878 2.93341 2.94549 2.95881 2.97210 3.03103 3.03359 3.05015 3.06021 3.07438 3.07918 3.09680 3.10038 3.10980 3.11987 3.14035 3.14696 3.16145 3.18863 3.19868 3.22171 3.23794 3.23945 3.25296 3.26182 3.28394 3.30053 3.30734 3.34640 3.35919 3.36472 3.38195 3.40345 3.42692 3.43562 3.44545 3.49843 3.52568 3.54658 3.58713 3.60905 3.61774 3.63448 3.68276 3.75905 3.78868 3.79601 3.81500 3.81774 3.82059 3.82795 3.83330 3.86572 3.90050 3.97511 3.99325 4.00501 4.02748 4.05144 4.06927 4.08789 4.11384 4.14594 4.15774 4.18319 4.20805 4.23716 4.24784 4.29199 4.36363 4.39586 4.71498 4.84025 4.84923 5.05193 5.09637 5.11912 5.13826 5.21177 5.26730 5.40486 5.41711 5.47226 5.50200 5.66652 5.73649 5.80521 5.83082 5.94960 9.80886 23.54416 23.62041 23.87334 23.88942 23.90017 23.91003 23.93073 23.93944 23.94522 23.94772 23.96378 23.98792 24.02549 24.05681 24.07198 24.09518 24.15336 24.18541 25.87085 26.21245 26.69496 35.58620 49.91935 49.93485 49.97978 49.99579 50.03355 215.80638 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 39 40 41 42 43 Cl O O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.329202 -0.082842 -0.104360 0.198002 0.134421 -0.205296 -0.281169 0.094239 -1.085853 -0.353769 0.338208 0.903612 -0.068671 -0.687542 0.586778 -0.510158 -0.084429 -0.055932 -0.257241 -0.273696 -0.511347 -0.358222 -0.164042 -0.104863 -0.517423 0.172250 0.185654 0.180222 0.169042 0.174884 0.184975 0.185244 0.181452 0.177485 0.186410 0.165626 0.166294 0.167843 0.174800 0.172942 0.157092 0.166200 0.153979 -0.00000 -2.0735 -0.7285 0.0740 2.1990 -112.0318 -158.7663 -132.3783 6.2528 -8.6689 0.2841 22.3603 -24.3742 2.0138 6.2528 -8.6689 0.2841 87.1820 -45.2031 -1.2904 -60.5763 -36.6169 23.2605 -44.2697 2.4315 1.6979 -18.5094 -6237.5377 -3575.3846 -1837.7566 146.8793 -34.7691 162.8837 15.3799 -104.5085 -72.0707 -1799.5098 -1323.9948 -866.8859 -4.9173 14.9102 43.2073 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GRINYON ALCAMI 2024-08-23T00:00:00.000 0 Electronic spectrum Benzoximate CONF100 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1588.1428847 RMSD=6.515e-09 PG=C01 [X(C18H18Cl1N1O5)] 0 2.3513471013 2.0687899706 2.7061291059 0 0.6104846259 -0.2507934892 1.948548567 0 0.9493047686 0.2797958821 -2.7441472652 0 -1.3290431513 -1.1150747276 -0.0343359401 0 1.5464568079 -2.349533424 -1.5350925628 0 -1.9510953612 0.6195472073 -1.342928454 0 0.2200096647 -2.2705801298 -1.1397956517 0 0.815755678 0.0231528485 -0.4178567241 0 1.131362906 0.4320449676 0.883255805 0 1.3216887111 0.7311222582 -1.5262287205 0 -0.0621238272 -1.1513908476 -0.6047953859 0 1.9510832945 1.5491976094 1.0732031289 0 2.1387125388 1.8451651551 -1.315072951 0 2.4474529771 2.2474819714 -0.0188127084 0 -3.3610636907 -0.0253112973 0.4840621775 0 -2.1762981211 -0.1006989174 -0.3978103297 0 -3.4546421535 -0.7703927021 1.6674062293 0 -4.4028531823 0.8360089126 0.1138129014 0 1.4296996804 -1.3444067071 2.4213543609 0 1.4289683882 0.9577727066 -3.9128386002 0 -4.585118985 -0.6515904262 2.4702673334 0 -5.5311861086 0.946621171 0.9181839548 0 -5.623094392 0.203379384 2.0969013013 0 1.7771455627 -3.5860532092 -2.2494782372 0 3.242365575 -3.6034190714 -2.6244847999 0 2.5317192618 2.4116644096 -2.147184109 0 3.0782030219 3.1137553147 0.1381539587 0 -2.6458995254 -1.4278174176 1.9587755313 0 -4.3196562262 1.4086512 -0.8020150505 0 2.4024240677 -0.9787516207 2.7620013655 0 1.5677147647 -2.0888019407 1.6316609521 0 0.887650297 -1.786482764 3.2564546003 0 2.5211864691 0.922540189 -3.965812123 0 1.0826222366 1.9951529904 -3.9345136866 0 1.0052081411 0.4148568532 -4.7561753255 0 -4.6556877649 -1.2241806697 3.3880485532 0 -6.3377955692 1.6105797964 0.6288424812 0 -6.502995712 0.2919003725 2.7247395003 0 1.1336599131 -3.6068663902 -3.1343874144 0 1.513790012 -4.4252415984 -1.5978105359 0 3.8751841252 -3.5685067611 -1.7335099314 0 3.4668598963 -4.5240826307 -3.1700621044 0 3.4907939462 -2.7536230859 -3.2659243386 Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C18H18ClNO5)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 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 0 0 0 0 0 345.64929999999976 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;7;2;3;4;5;6;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3513,2.0688,2.7061;.6105,-.2508,1.9485;.9493,.2798,-2.7441;-1.329,-1.1151,-.0343;1.5465,-2.3495,-1.5351;-1.9511,.6195,-1.3429;.22,-2.2706,-1.1398;.8158,.0232,-.4179;1.1314,.432,.8833;1.3217,.7311,-1.5262;-.0621,-1.1514,-.6048;1.9511,1.5492,1.0732;2.1387,1.8452,-1.3151;2.4475,2.2475,-.0188;-3.3611,-.0253,.4841;-2.1763,-.1007,-.3978;-3.4546,-.7704,1.6674;-4.4029,.836,.1138;1.4297,-1.3444,2.4214;1.429,.9578,-3.9128;-4.5851,-.6516,2.4703;-5.5312,.9466,.9182;-5.6231,.2034,2.0969;1.7771,-3.5861,-2.2495;3.2424,-3.6034,-2.6245;2.5317,2.4117,-2.1472;3.0782,3.1138,.1382;-2.6459,-1.4278,1.9588;-4.3197,1.4087,-.802;2.4024,-.9788,2.762;1.5677,-2.0888,1.6317;.8877,-1.7865,3.2565;2.5212,.9225,-3.9658;1.0826,1.9952,-3.9345;1.0052,.4149,-4.7562;-4.6557,-1.2242,3.388;-6.3378,1.6106,.6288;-6.503,.2919,2.7247;1.1337,-3.6069,-3.1344;1.5138,-4.4252,-1.5978;3.8752,-3.5685,-1.7335;3.4669,-4.5241,-3.1701;3.4908,-2.7536,-3.2659; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Benzoximate CONF100 octanol 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 39 40 41 42 43 35 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1295 A 1145 A 1145 1665 1295 95 95 2393.0192649108 43 43 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0451689891 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.997499 0.000000 5.905229 4.734735 0.000000 5.585017 2.905268 3.805208 0.000000 6.177167 4.173309 2.954958 3.470542 0.000000 6.083271 4.260634 3.239007 2.260150 4.591867 0.000000 6.177691 3.710779 3.100038 2.226387 1.386346 3.620469 0.000000 4.037569 2.391037 2.344212 2.458213 2.722458 2.977735 2.477362 0.000000 2.736816 1.368368 3.635159 3.047811 3.709163 3.806915 3.496782 1.399891 0.000000 4.556578 3.680224 1.351181 3.558169 3.088857 3.279812 3.220752 1.409141 2.435423 0.000000 5.211202 2.789811 2.765522 1.389902 2.211002 2.692448 1.272167 1.478233 2.479108 2.511540 0.000000 1.759726 2.409025 4.145733 4.368549 4.708188 4.682835 4.741802 2.416825 1.398589 2.796861 3.763225 0.000000 4.033025 4.168903 2.430499 4.735888 4.242013 4.269595 4.544392 2.423828 2.800770 1.397572 3.785171 2.413848 0.000000 2.732485 3.672376 3.680175 5.056575 4.923764 4.873467 5.160522 2.787349 2.416947 2.416401 4.265406 1.387978 1.391930 0.000000 6.477228 4.238957 5.393858 2.363351 5.793337 2.396194 4.527939 4.273362 4.533258 5.151857 3.651941 5.571810 6.081374 6.257582 0.000000 5.902601 3.646106 3.926763 1.370734 4.495506 1.209429 3.316808 2.994683 3.586860 3.768443 2.369922 4.682021 4.821522 5.199679 1.478868 0.000000 6.545946 4.107832 6.321349 2.744613 6.144972 3.640701 4.861482 4.818126 4.805433 5.938618 4.100883 5.912313 6.857255 6.840002 1.401501 2.519479 0.000000 7.338874 5.448023 6.092857 3.643760 6.947004 2.860082 5.709053 5.308228 5.602033 5.955763 4.827845 6.465414 6.771425 6.995466 1.401529 2.469155 2.427608 0.000000 3.546892 1.445907 5.436103 3.700496 4.083795 5.427404 3.873362 3.210649 2.368656 4.461267 3.379405 3.234548 4.963563 4.460034 5.333341 4.743176 4.975412 6.640605 0.000000 6.774649 6.040398 1.433726 5.190964 4.075016 4.259538 4.424207 3.669393 4.833992 2.399747 4.197032 5.048069 2.835417 4.226594 6.575986 5.145263 7.614154 7.087940 6.739587 0.000000 7.454573 5.237091 7.660773 4.133991 7.518121 4.805656 6.224383 6.161655 6.030840 7.264589 5.492112 7.036846 8.110025 8.003575 2.415688 3.785732 1.391646 2.792678 6.054786 8.916464 0.000000 8.160290 6.341575 7.473559 4.776598 8.183901 4.246958 6.903761 6.551448 6.682482 7.278976 6.052418 7.508095 8.038791 8.138113 2.417136 3.752865 2.796695 1.390102 7.480793 8.472464 2.420390 0.000000 8.212346 6.251863 8.163211 4.971858 8.432746 5.048683 7.123100 6.914859 6.866434 7.850834 6.329215 7.760628 8.636126 8.590014 2.787532 4.265730 2.415550 2.412851 7.227919 9.296111 1.395625 1.396506 0.000000 7.540889 5.487120 3.984320 4.545437 1.446563 5.692863 2.320891 4.159985 5.135774 4.400970 3.466334 6.118927 5.522859 6.281346 6.822926 5.586241 7.116286 7.958151 5.192531 4.851221 8.447809 9.164657 9.381597 0.000000 7.834750 6.251362 4.511298 5.813648 2.373839 6.815267 3.621519 4.889751 5.748526 4.866561 4.583802 6.472230 5.711364 6.454026 8.128419 6.825617 8.443712 9.255062 5.818023 5.074715 9.794861 10.498980 10.741489 1.512548 0.000000 4.868752 5.249271 2.721261 5.639814 4.900449 4.894296 5.318106 3.411758 3.881167 2.161939 4.669298 3.384063 1.080641 2.136357 6.898348 5.615844 7.779017 7.462110 6.016150 2.539172 9.019633 8.749473 9.454616 6.045863 6.075694 0.000000 2.866142 4.548335 4.568500 6.110366 5.915532 5.805904 6.228442 3.870354 3.396606 3.395946 5.348373 2.143025 2.145654 1.083011 7.171997 6.183022 7.752631 7.820161 5.273118 4.876349 8.851163 8.912155 9.381874 7.230558 7.264954 2.452416 0.000000 6.144695 3.462590 6.161081 2.409235 5.534666 3.946607 4.304048 4.442606 4.345520 5.705088 3.650233 5.547892 6.657553 6.584901 2.157142 2.745044 1.082205 3.408179 4.102614 7.534683 2.150517 3.878875 3.397583 6.475393 7.772463 7.642530 7.530332 0.000000 7.566052 5.884356 5.727839 3.987768 7.005186 2.554477 5.853153 5.332883 5.788567 5.727853 4.971850 6.546630 6.493404 6.863731 2.151544 2.652452 3.405073 1.083320 7.143146 6.551885 3.875938 2.154150 3.399316 8.013315 9.253454 7.053854 7.649812 4.297555 0.000000 3.048482 2.098255 5.832081 4.664969 4.590941 6.193395 4.653576 3.692266 2.671260 4.741368 4.176017 3.073479 4.966547 4.259523 6.270235 5.632059 5.962112 7.524497 1.093589 7.017922 7.001279 8.369522 8.139333 5.683654 6.050505 5.967557 4.908143 5.131511 7.974225 0.000000 4.365104 2.096421 5.014019 3.480646 3.177540 5.344657 3.087122 3.037486 2.665555 4.240845 2.921789 3.700525 4.948270 4.722432 5.465147 4.699887 5.192644 6.819535 1.093978 6.327902 6.373869 7.753531 7.561632 4.165197 4.818018 5.955096 5.619496 4.277669 7.267468 1.790704 0.000000 4.160336 2.036119 6.346695 4.024155 4.869289 5.916230 4.472931 4.096403 3.257811 5.422249 4.026744 4.126044 5.971004 5.425240 5.370238 5.057994 4.734239 6.689027 1.089331 7.695630 5.644225 7.357909 6.906078 5.860457 6.590250 7.037522 6.207629 3.781347 7.334582 1.786464 1.787131 0.000000 6.771819 6.325121 2.091984 5.867934 4.191057 5.193518 4.845390 4.037992 5.068102 2.725253 4.719228 5.109735 2.832656 4.164098 7.436442 5.986987 8.385088 8.036987 6.864859 1.094069 9.715996 9.417786 10.178556 4.881272 4.775308 2.350534 4.685534 8.205102 7.552685 6.992316 6.427207 7.884693 0.000000 6.761155 6.314872 2.092175 5.540851 4.984843 4.220432 5.172140 4.040653 5.065233 2.730341 4.722098 5.101993 2.828302 4.154413 6.584256 5.246087 7.721173 6.915418 7.188197 1.093885 8.952640 8.269858 9.195382 5.871249 6.142042 2.338356 4.671214 7.768491 6.272252 7.445086 6.920715 8.127042 1.794699 0.000000 7.761029 6.749238 2.017331 5.484997 4.279039 4.520164 4.572342 4.360084 5.640868 3.260788 4.563582 6.013573 3.895099 5.280264 6.835069 5.420620 7.909329 7.289807 7.402171 1.088828 9.198399 8.672115 9.536445 4.784004 5.069075 3.622749 5.961193 7.862353 6.706504 7.772859 6.883979 8.310352 1.783426 1.782823 0.000000 7.772207 5.545468 8.442850 4.774011 7.998146 5.752938 6.735633 6.780667 6.519741 7.981376 6.086783 7.529911 8.814994 8.608935 3.398011 4.662865 2.146868 3.876716 6.162864 9.751252 1.084049 3.402809 2.154267 8.873640 10.207379 9.773279 9.444182 2.474578 4.959975 7.090071 6.524048 5.573338 10.497390 9.844401 10.052889 0.000000 8.945741 7.313339 8.139403 5.740784 9.084412 4.910516 7.822806 7.401946 7.565844 8.005341 6.966663 8.301008 8.699714 8.832083 3.399711 4.615252 3.880750 2.146909 8.501707 9.020845 3.402960 1.084056 2.155506 10.056938 11.381977 9.328256 9.547845 4.962930 2.482139 9.361968 8.785679 8.405442 10.003290 8.719789 9.184110 4.298671 0.000000 9.030895 7.176252 9.243682 6.030080 9.482459 6.113352 8.166991 7.969458 7.854561 8.915679 7.392816 8.705161 9.664980 9.563572 3.872079 5.350212 3.396893 3.394641 8.105381 10.364212 2.152483 2.153304 1.084547 10.408751 11.779634 10.481179 10.317590 4.292007 4.295591 8.995690 8.485218 7.695716 11.251536 10.236617 10.599638 2.480126 2.481731 0.000000 8.234529 6.113360 3.910552 4.678061 2.075821 5.530607 2.568816 4.545068 5.696865 4.630300 3.722646 6.704998 5.834782 6.760640 6.791410 5.544176 7.221864 7.806595 6.006049 4.639949 8.535235 9.032041 9.356179 1.094336 2.169482 6.257144 7.723829 6.706238 7.767499 6.579069 5.020771 6.649600 4.809576 5.659101 4.338312 9.040791 9.859325 10.385002 0.000000 7.835678 5.551454 4.875460 4.635014 2.076912 6.125381 2.554645 4.654864 5.467648 5.160437 3.766654 6.558922 6.307810 6.920275 6.888961 5.810200 6.978888 8.100437 5.064810 5.860324 8.245386 9.209714 9.274166 1.094652 2.171964 6.934066 7.892872 6.239942 8.288347 5.628137 3.986395 5.560485 5.934732 6.845988 5.801765 8.553832 10.150691 10.256935 1.781939 0.000000 7.335638 5.934900 4.938784 5.999208 2.635951 7.185950 3.923953 4.898067 5.511845 5.005009 4.755927 6.145787 5.700725 6.229312 8.356742 7.101424 8.551142 9.557105 5.309417 5.587544 9.887208 10.765578 10.914049 2.160624 1.093396 6.143165 6.985051 7.793591 9.633026 5.393095 4.340313 6.082821 5.194804 6.602812 5.765453 10.222622 11.692245 11.936723 3.078942 2.515669 0.000000 8.901683 7.253968 5.440288 6.667443 3.330126 7.690877 4.443230 5.939725 6.815213 5.909410 5.514469 7.562249 6.765521 7.538146 8.956121 7.687453 9.241130 10.072080 6.747170 5.895376 10.566167 11.296335 11.520289 2.140679 1.093469 7.072860 8.332582 8.559069 10.071485 6.992265 5.709106 7.446267 5.585089 6.983510 5.741830 10.948696 12.173620 12.543540 2.507266 2.509228 1.773002 0.000000 7.760118 6.461506 3.991622 6.029829 2.634296 6.685084 3.930876 4.793517 5.738562 4.458140 4.719320 6.301825 5.175210 6.053375 8.273695 6.883314 8.747002 9.306866 6.211211 4.294657 10.126342 10.611065 10.980288 2.159327 1.093304 5.371368 6.795889 8.167880 9.186866 6.377351 5.303448 7.088945 3.865767 5.366300 4.293978 10.629192 11.437511 12.043218 2.510260 3.079847 1.777663 1.773214 0.000000 C18H18ClNO5 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 0 0 0 0 0 345.64929999999976 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;7;2;3;4;5;6;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9582,4.1966,-.3035;.0713,1.6053,-1.4036;-1.9709,-1.2313,1.7903;.9873,-1.0305,-.5948;-2.3683,-1.766,-1.0886;1.263,-1.1203,1.6467;-.9923,-1.9337,-1.0662;-.9893,.1915,.2069;-.7322,1.4691,-.3044;-1.7926,.035,1.354;-.3961,-.9815,-.4693;-1.2778,2.5877,.3337;-2.328,1.1655,1.9772;-2.0672,2.4331,1.4648;3.1771,-.7578,.2514;1.7452,-.9813,.5463;3.6268,-.4182,-1.0318;4.0924,-.8789,1.3058;-.6285,1.5739,-2.6684;-2.7768,-1.4582,2.9542;4.9838,-.2035,-1.2532;5.4471,-.6673,1.0767;5.8938,-.3292,-.2025;-2.9999,-2.9345,-1.6616;-4.488,-2.6634,-1.6688;-2.939,1.0742,2.8638;-2.4821,3.3055,1.9545;2.919,-.3146,-1.8439;3.734,-1.1401,2.2941;-1.346,2.3966,-2.7331;-1.1455,.6183,-2.7964;.135,1.6878,-3.437;-3.802,-1.1111,2.7947;-2.3443,-.9695,3.8321;-2.7756,-2.5371,3.1006;5.3315,.0639,-2.2446;6.1545,-.7647,1.8924;6.9507,-.1624,-.3797;-2.7512,-3.8058,-1.048;-2.6091,-3.0876,-2.6726;-4.7229,-1.7832,-2.2734;-5.0118,-3.5234,-2.0951;-4.8599,-2.5022,-.6534; 0.2420443 0.1467044 0.1226030 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= 1145 RedAO= T EigKep= 1.00D-06 NBF= 1145 NBsUse= 1139 1.00D-06 EigRej= 8.96D-07 NBFU= 1139 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= 1255 1253 1254 1255 1255 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1588.14806954394 -1588.22693284133 -0.078863297389 -1588.22697900302 -0.000046161696 -1588.22733815678 -0.000359153753 -1588.22739301164 -0.000054854863 -1588.22739804509 -0.000005033452 -1588.22739878298 -0.000000737886 -1588.22739883214 -0.000000049162 -1588.22739884025 -0.000000008112 -1588.22739884080 -0.000000000553 -1588.22739884054 0.000000000261 -1588.22739884077 -0.000000000230 -1588.22739884 12 1.582128437727e+03 -8.515514395477e+03 2.952180258544e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7546371065 LenY= 7544692745 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. PT12147.100S 2024-08-23T16:54:27.000 -101.55754 -19.19153 -19.17494 -19.16426 -19.15321 -19.12928 -14.37420 -10.32154 -10.28327 -10.25372 -10.25370 -10.23581 -10.21684 -10.21651 -10.21521 -10.20269 -10.19898 -10.19473 -10.18834 -10.18769 -10.18652 -10.18330 -10.18216 -10.18204 -10.15849 -9.47218 -7.23607 -7.22741 -7.22705 -1.13536 -1.09917 -1.07774 -1.06760 -1.04445 -0.89727 -0.88830 -0.87053 -0.84483 -0.78432 -0.77620 -0.75925 -0.75676 -0.74936 -0.70357 -0.69619 -0.68602 -0.64849 -0.62723 -0.61493 -0.60333 -0.59527 -0.56040 -0.55289 -0.54389 -0.53068 -0.52214 -0.50659 -0.49597 -0.49079 -0.48343 -0.48005 -0.47345 -0.46693 -0.46391 -0.45779 -0.45270 -0.45166 -0.44501 -0.43274 -0.42440 -0.42101 -0.40898 -0.40213 -0.40137 -0.39400 -0.38672 -0.38059 -0.37106 -0.36794 -0.36611 -0.36196 -0.35479 -0.35255 -0.34734 -0.33681 -0.32181 -0.31431 -0.30721 -0.30072 -0.29255 -0.27322 -0.27163 -0.26882 -0.25238 -0.23263 -0.06873 -0.04778 -0.02387 -0.01565 -0.00649 0.00264 0.00401 0.01032 0.01604 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0.38548 0.38625 0.39126 0.39316 0.39847 0.40309 0.40510 0.40720 0.40972 0.41562 0.41620 0.42310 0.42651 0.42801 0.43333 0.43542 0.43619 0.43986 0.44260 0.44546 0.44595 0.45019 0.45335 0.45921 0.46277 0.46424 0.46935 0.47115 0.47541 0.47903 0.48236 0.48443 0.49024 0.49463 0.49735 0.50057 0.50451 0.50687 0.50992 0.51102 0.51846 0.52415 0.52649 0.52795 0.53327 0.53680 0.53933 0.54742 0.55049 0.55301 0.55556 0.55745 0.56450 0.56527 0.56756 0.57057 0.57316 0.58040 0.58138 0.58351 0.58757 0.59071 0.59237 0.59699 0.60086 0.60314 0.60915 0.61217 0.61525 0.61757 0.62278 0.62498 0.62856 0.63060 0.63579 0.64134 0.64299 0.64547 0.65016 0.65503 0.66109 0.66273 0.66666 0.66809 0.67337 0.67573 0.68436 0.68890 0.69198 0.69822 0.70036 0.70415 0.70753 0.71089 0.71653 0.71806 0.72270 0.72654 0.72836 0.73289 0.73585 0.73792 0.74005 0.74397 0.75315 0.75810 0.76151 0.76476 0.76979 0.77392 0.77755 0.78570 0.78888 0.79655 0.79904 0.80613 0.80933 0.81126 0.81279 0.82292 0.82613 0.82723 0.83322 0.84392 0.84591 0.84859 0.86155 0.86498 0.87446 0.87588 0.88185 0.88802 0.89483 0.89658 0.89689 0.90028 0.90939 0.91307 0.91645 0.92202 0.92332 0.92847 0.93295 0.94178 0.94864 0.95154 0.95533 0.95751 0.97259 0.97516 0.97586 0.98395 0.98620 0.99211 0.99717 1.00079 1.00776 1.01261 1.01976 1.02309 1.02653 1.03234 1.03387 1.04098 1.05515 1.05620 1.06058 1.06976 1.07156 1.08120 1.08228 1.09139 1.09302 1.09506 1.09880 1.10831 1.11228 1.11400 1.11789 1.12064 1.12280 1.12893 1.13506 1.14198 1.14327 1.15117 1.15407 1.15447 1.15559 1.15969 1.16340 1.16655 1.16702 1.17173 1.17729 1.17752 1.18856 1.18970 1.19067 1.19234 1.19857 1.20088 1.20683 1.20929 1.21592 1.22094 1.22495 1.22677 1.23473 1.23695 1.23976 1.24671 1.25114 1.25538 1.25709 1.26756 1.26900 1.27220 1.27630 1.28130 1.28441 1.28831 1.28895 1.29376 1.29466 1.29635 1.30214 1.30627 1.30814 1.31584 1.31869 1.32163 1.32817 1.32912 1.33584 1.34024 1.34127 1.34406 1.35094 1.35349 1.35591 1.36285 1.36543 1.36622 1.37200 1.37518 1.38006 1.38382 1.38807 1.39207 1.39690 1.40046 1.40676 1.40896 1.41965 1.42178 1.42787 1.43119 1.43820 1.44387 1.44994 1.45551 1.45725 1.46513 1.46785 1.47057 1.47437 1.47768 1.48164 1.48977 1.49240 1.49752 1.50062 1.50538 1.51215 1.52266 1.52472 1.52817 1.53306 1.53848 1.54428 1.55767 1.56082 1.56203 1.56502 1.57735 1.58167 1.58334 1.59397 1.60164 1.60807 1.61771 1.62355 1.62858 1.64151 1.64931 1.65413 1.66797 1.67587 1.68541 1.68670 1.71277 1.71604 1.72250 1.72531 1.73137 1.73878 1.74447 1.75635 1.76295 1.76820 1.78007 1.79405 1.80088 1.81176 1.81512 1.82918 1.84176 1.84777 1.86037 1.86593 1.87026 1.88115 1.89509 1.90220 1.90984 1.91480 1.91652 1.92250 1.94553 1.95240 1.96596 1.97352 1.97902 1.98141 1.98580 1.99093 1.99976 2.00598 2.01101 2.01655 2.01948 2.02687 2.03709 2.04467 2.05288 2.06272 2.06571 2.07977 2.08490 2.09104 2.09573 2.09969 2.10640 2.11066 2.12914 2.13461 2.13616 2.15162 2.15620 2.16252 2.17110 2.18085 2.18204 2.19228 2.19327 2.19781 2.20574 2.21238 2.21854 2.22128 2.22621 2.23956 2.24526 2.24998 2.25922 2.26894 2.28065 2.28906 2.30849 2.32276 2.33783 2.34155 2.35726 2.36020 2.36822 2.38059 2.38808 2.40731 2.41163 2.42301 2.43749 2.44629 2.46035 2.46490 2.48367 2.49384 2.50924 2.51268 2.52631 2.54931 2.55791 2.56353 2.57231 2.60072 2.61977 2.62487 2.62773 2.64848 2.65581 2.66735 2.68096 2.68461 2.68581 2.70466 2.71228 2.72978 2.74016 2.75752 2.76739 2.77060 2.77988 2.79181 2.79406 2.79618 2.80030 2.81336 2.82166 2.82848 2.83393 2.84053 2.84541 2.85088 2.85361 2.86253 2.86497 2.87540 2.88360 2.88638 2.89007 2.89573 2.90172 2.90676 2.90723 2.91003 2.92068 2.92745 2.93443 2.94166 2.94400 2.94912 2.95250 2.95893 2.96743 2.97371 2.97474 2.98506 2.99092 2.99715 3.00984 3.01258 3.02465 3.02595 3.04473 3.04650 3.05510 3.05630 3.06767 3.07718 3.08279 3.08591 3.09445 3.10041 3.10306 3.11214 3.11527 3.13182 3.14314 3.14868 3.15182 3.16197 3.17181 3.18812 3.19818 3.20311 3.21101 3.21744 3.22528 3.22954 3.24058 3.24450 3.24700 3.25051 3.25933 3.26550 3.27394 3.28868 3.29271 3.30506 3.31314 3.31461 3.32375 3.33011 3.33610 3.34537 3.34641 3.35231 3.35813 3.36320 3.36657 3.36996 3.38297 3.38705 3.39237 3.39829 3.40324 3.40597 3.42052 3.42191 3.43066 3.44028 3.45098 3.45815 3.46013 3.46978 3.47639 3.48131 3.48783 3.50700 3.51136 3.52480 3.54309 3.54923 3.55496 3.56576 3.57084 3.58571 3.59114 3.60158 3.60757 3.61165 3.61669 3.62045 3.63292 3.63485 3.64302 3.65066 3.65927 3.66788 3.67950 3.68153 3.68565 3.69554 3.70539 3.71370 3.71635 3.72308 3.73099 3.74191 3.75425 3.76145 3.76815 3.78326 3.79072 3.79517 3.80304 3.80872 3.81813 3.84018 3.84607 3.85593 3.86492 3.86786 3.88077 3.89810 3.90678 3.92209 3.93097 3.93673 3.94154 3.96306 3.98560 3.99579 4.01234 4.02967 4.05377 4.06108 4.08057 4.09522 4.09847 4.10562 4.11432 4.13120 4.15567 4.16006 4.16123 4.17781 4.18425 4.19760 4.19875 4.20241 4.21605 4.22536 4.23772 4.26267 4.26338 4.28049 4.28489 4.29639 4.29907 4.30420 4.30562 4.30961 4.31525 4.32014 4.32428 4.32821 4.33121 4.33626 4.34990 4.35191 4.35861 4.36196 4.37340 4.37542 4.38019 4.39535 4.39872 4.40601 4.42148 4.42359 4.44298 4.46114 4.46628 4.47468 4.48249 4.49022 4.49575 4.49699 4.50889 4.51231 4.51659 4.52216 4.53307 4.53647 4.54782 4.55020 4.56578 4.57187 4.57608 4.59180 4.60008 4.60609 4.61102 4.62322 4.63479 4.64924 4.65582 4.66261 4.67576 4.69583 4.72212 4.73383 4.74837 4.76183 4.78075 4.79591 4.81235 4.83451 4.86040 4.88775 4.90723 4.93795 4.99871 5.03699 5.05577 5.09634 5.11584 5.12709 5.15113 5.16364 5.17085 5.17892 5.18468 5.22459 5.23379 5.23785 5.25385 5.27557 5.27960 5.28635 5.30636 5.32356 5.34590 5.34747 5.37052 5.37997 5.39599 5.40540 5.42542 5.44925 5.47755 5.49740 5.51279 5.53381 5.55838 5.58442 5.58939 5.59741 5.61786 5.63663 5.65837 5.67612 5.68536 5.68893 5.69752 5.73331 5.73897 5.74408 5.75309 5.76043 5.78240 5.78655 5.83422 5.83931 5.85131 5.86605 5.87150 5.87668 5.88355 5.91969 5.93560 5.94018 5.94879 5.95400 5.97202 5.98969 6.01837 6.02508 6.03854 6.08417 6.10270 6.16618 6.21834 6.25894 6.28608 6.35667 6.36302 6.42323 6.46409 6.46729 6.53535 6.55335 6.62293 6.68681 6.75027 6.78586 6.86141 7.00698 7.03955 7.07786 7.08304 7.08744 7.10745 7.12887 7.14538 7.16615 7.16759 7.18903 7.19925 7.20592 7.23441 7.24209 7.26695 7.28777 7.29993 7.30883 7.32019 7.33097 7.34407 7.35380 7.35806 7.36949 7.37145 7.37823 7.39316 7.42341 7.43225 7.43872 7.44169 7.44353 7.44720 7.45507 7.46371 7.47422 7.50696 7.52676 7.54345 7.55107 7.57056 7.58743 7.61433 7.63033 7.65430 7.68575 7.70257 7.70497 7.74340 7.75311 7.78350 7.85589 7.86479 7.90727 7.90841 7.92135 7.93243 7.94109 7.94887 7.96621 7.96859 7.97388 7.97759 7.98676 7.98942 7.99532 7.99913 8.03631 8.05708 8.06448 8.14451 8.16260 8.21453 8.23085 8.24354 8.26436 8.29824 8.30076 8.32304 8.32989 8.34513 8.36580 8.45161 8.45799 8.47170 8.50313 8.51266 8.55817 8.75744 8.83671 9.37865 9.38768 10.10259 10.31235 10.46611 10.64843 11.18702 11.28940 14.42143 14.44989 14.45705 14.46827 14.48035 14.48360 14.49992 14.51796 14.52440 14.53993 14.56052 14.58574 14.61121 14.65593 14.69456 14.83043 14.88238 14.91487 14.97811 15.03494 15.09627 15.11876 15.16368 15.20425 15.22836 23.99277 24.09609 24.26549 24.31459 24.33420 24.51934 24.92866 24.94557 24.95455 24.97731 25.10466 25.14289 25.34813 25.37039 25.38064 25.40953 25.75934 25.79091 26.15442 27.11428 28.40903 36.32639 50.23560 50.28227 50.29069 50.29258 50.50447 216.12066 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 39 40 41 42 43 Cl O O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.323562 -0.582499 -0.613229 -0.485593 -0.332927 -0.765742 -0.605726 0.323192 -0.204480 0.419179 1.127189 0.878930 -0.181444 -0.541230 0.448449 0.415393 0.139424 -0.347137 -0.300436 -0.170248 -0.299981 -0.257192 -0.319936 0.153680 -0.587154 0.155238 0.161676 0.186269 0.172247 0.169784 0.200974 0.171356 0.179124 0.175849 0.162411 0.155465 0.155631 0.155723 0.167945 0.161086 0.159642 0.159323 0.163339 -0.00000 -1.8849 -0.7763 0.0089 2.0385 -112.2070 -158.8083 -132.7248 6.3527 -8.5694 0.1974 22.3731 -24.2283 1.8552 6.3527 -8.5694 0.1974 86.3579 -46.0019 -1.6844 -58.0196 -36.2074 21.9107 -42.6660 2.4546 2.2454 -17.7280 -6248.5566 -3583.2628 -1845.2428 143.0442 -32.4082 160.7413 14.1215 -101.3482 -70.8460 -1798.7349 -1331.3844 -868.0593 -5.3449 12.9325 42.3672 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GRINYON ALCAMI 2024-08-23T00:00:00.000 0 Single Point Benzoximate CONF100 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1588.2273988 RMSD=3.576e-09 Dipole=0.5655431,-0.2716469,-0.4996097 Quadrupole=6.5298036,-5.9759631,-0.5538405,-3.7657167,-15.9510078,-7.517028 PG=C01 [X(C18H18Cl1N1O5)] 0 2.3513471013 2.0687899706 2.7061291059 0 0.6104846259 -0.2507934892 1.948548567 0 0.9493047686 0.2797958821 -2.7441472652 0 -1.3290431513 -1.1150747276 -0.0343359401 0 1.5464568079 -2.349533424 -1.5350925628 0 -1.9510953612 0.6195472073 -1.342928454 0 0.2200096647 -2.2705801298 -1.1397956517 0 0.815755678 0.0231528485 -0.4178567241 0 1.131362906 0.4320449676 0.883255805 0 1.3216887111 0.7311222582 -1.5262287205 0 -0.0621238272 -1.1513908476 -0.6047953859 0 1.9510832945 1.5491976094 1.0732031289 0 2.1387125388 1.8451651551 -1.315072951 0 2.4474529771 2.2474819714 -0.0188127084 0 -3.3610636907 -0.0253112973 0.4840621775 0 -2.1762981211 -0.1006989174 -0.3978103297 0 -3.4546421535 -0.7703927021 1.6674062293 0 -4.4028531823 0.8360089126 0.1138129014 0 1.4296996804 -1.3444067071 2.4213543609 0 1.4289683882 0.9577727066 -3.9128386002 0 -4.585118985 -0.6515904262 2.4702673334 0 -5.5311861086 0.946621171 0.9181839548 0 -5.623094392 0.203379384 2.0969013013 0 1.7771455627 -3.5860532092 -2.2494782372 0 3.242365575 -3.6034190714 -2.6244847999 0 2.5317192618 2.4116644096 -2.147184109 0 3.0782030219 3.1137553147 0.1381539587 0 -2.6458995254 -1.4278174176 1.9587755313 0 -4.3196562262 1.4086512 -0.8020150505 0 2.4024240677 -0.9787516207 2.7620013655 0 1.5677147647 -2.0888019407 1.6316609521 0 0.887650297 -1.786482764 3.2564546003 0 2.5211864691 0.922540189 -3.965812123 0 1.0826222366 1.9951529904 -3.9345136866 0 1.0052081411 0.4148568532 -4.7561753255 0 -4.6556877649 -1.2241806697 3.3880485532 0 -6.3377955692 1.6105797964 0.6288424812 0 -6.502995712 0.2919003725 2.7247395003 0 1.1336599131 -3.6068663902 -3.1343874144 0 1.513790012 -4.4252415984 -1.5978105359 0 3.8751841252 -3.5685067611 -1.7335099314 0 3.4668598963 -4.5240826307 -3.1700621044 0 3.4907939462 -2.7536230859 -3.2659243386