Gaussian 16 GINC-HAMILTON35 ALCAMI Optimization Isofenphos CONF155 octanol EM64L-G16RevC.01 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 92 92 644 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(C15H24NO4PS)] C1[X(C15H24NO4PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 321.20356099999975 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;7;3;4;5;6;2;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6196,1.5791,1.2303;1.5013,.3315,.273;.178,.999,-.443;2.1541,-.3242,-1.0323;-1.281,-1.2628,-1.0825;-3.1709,-.4106,-1.9209;.9444,-.9366,1.1366;1.1813,-1.2144,2.5519;-.0278,-.8215,3.3866;1.5422,-2.6812,2.7242;-.9567,1.3112,.2545;-2.1502,.6692,-.0787;2.9932,.4001,-1.9491;-1.2156,-2.3168,-2.0771;-.9421,2.3133,1.2153;-3.3256,1.0578,.5615;-2.2558,-.3747,-1.1349;-2.1146,2.6572,1.8693;-3.3089,2.0282,1.5478;-.408,-3.4333,-1.4527;-.5863,-1.7856,-3.3484;2.2337,1.3614,-2.8323;2.0342,-.6074,2.8584;.2276,-1.5066,.7033;-.9191,-1.3661,3.0667;-.2357,.2456,3.2978;.1384,-1.043,4.4417;1.752,-2.9051,3.7708;.7237,-3.3306,2.4044;2.4268,-2.9393,2.1408;3.7729,.9212,-1.3891;3.4737,-.3709,-2.5498;-2.2294,-2.6702,-2.278;-.0178,2.8278,1.442;-4.2587,.577,.2977;-2.093,3.4321,2.6245;-4.2258,2.3027,2.0517;-.8711,-3.7996,-.5354;-.3492,-4.271,-2.148;.6115,-3.1146,-1.2276;.4335,-1.4421,-3.1681;-1.1584,-.965,-3.7817;-.5445,-2.5824,-4.0917;1.4151,.8696,-3.3579;2.9183,1.7584,-3.5829;1.8327,2.2094,-2.2772; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6489024/Gau-977478.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6489024/" 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 Isofenphos CONF155 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 44 45 46 32 31 16 16 16 16 14 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 1 1 1 1 1 1 31.9720718 30.9737634 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 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 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 -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 R45 R46 1 2 2 2 3 4 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 18 18 19 20 20 20 21 21 21 22 22 22 2 3 4 7 11 13 14 17 17 8 24 9 10 23 25 26 27 28 29 30 12 15 16 17 22 31 32 20 21 33 18 34 19 35 19 36 37 38 39 40 41 42 43 44 45 46 1.9296 1.6461 1.6 1.6322 1.3679 1.4384 1.4507 1.3197 1.2069 1.4616 1.0131 1.5209 1.5203 1.0908 1.0923 1.0908 1.0908 1.0906 1.0927 1.0906 1.3956 1.3883 1.3937 1.4888 1.5102 1.0923 1.0892 1.5128 1.5148 1.0923 1.386 1.0819 1.3837 1.0823 1.3876 1.0823 1.0816 1.091 1.0903 1.0916 1.0911 1.0901 1.0905 1.09 1.0908 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 1 1 1 3 3 4 2 2 14 2 2 8 7 7 7 9 9 10 8 8 8 25 25 26 8 8 8 28 28 29 3 3 12 11 11 16 4 4 4 22 22 31 5 5 5 20 20 21 11 11 18 12 12 19 5 5 6 15 15 19 16 16 18 14 14 14 38 38 39 14 14 14 41 41 42 13 13 13 44 44 45 2 2 2 2 2 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 3 4 7 4 7 7 11 13 17 8 24 24 9 10 23 10 23 23 25 26 27 26 27 27 28 29 30 29 30 30 12 15 15 16 17 17 22 31 32 31 32 32 20 21 33 21 33 33 18 34 34 19 35 35 6 12 12 19 36 36 18 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 114.8007 115.6766 115.9517 98.0091 105.7148 104.6256 122.5219 123.474 119.6715 127.207 116.8868 114.9544 110.6946 109.3692 107.0387 112.0725 108.8823 108.6316 111.0499 111.0737 110.9291 107.9624 107.8401 107.842 110.6367 111.2435 111.1155 107.6329 107.9839 108.086 118.8628 120.5849 120.4107 118.9051 123.5414 117.4895 113.5698 109.2629 104.619 110.8028 110.4812 107.7902 106.1002 109.8373 108.6281 112.5442 109.4301 110.1594 119.789 119.8213 120.3868 120.8493 119.4199 119.7163 124.4624 113.0385 122.4581 120.421 119.3475 120.2257 119.5651 119.9877 120.4405 111.6075 109.4296 111.6118 107.5226 108.7263 107.7858 111.098 112.307 109.3768 108.6174 107.8675 107.4104 111.8695 108.5681 112.4843 107.6787 108.6848 107.3457 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 1 4 7 1 3 7 1 1 3 3 4 4 2 2 2 2 2 17 17 17 14 14 2 2 2 24 24 24 7 7 7 10 10 10 23 23 23 7 7 7 9 9 9 23 23 23 3 3 15 15 3 3 12 12 11 11 17 17 11 11 16 16 4 4 4 31 31 31 32 32 32 5 5 5 21 21 21 33 33 33 5 5 5 20 20 20 33 33 33 11 11 34 34 12 12 35 35 15 15 36 36 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 3 3 3 4 4 4 7 7 7 7 7 7 11 11 13 13 13 14 14 14 17 17 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 18 18 18 18 19 19 19 19 19 19 19 19 11 11 11 13 13 13 8 24 8 24 8 24 12 15 22 31 32 20 21 33 6 12 9 10 23 9 10 23 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 16 17 16 17 18 34 18 34 19 35 19 35 5 6 5 6 44 45 46 44 45 46 44 45 46 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 19 36 19 36 18 37 18 37 16 37 16 37 -79.057 157.7795 50.0527 -38.7325 83.7914 -167.5823 1.1084 169.3123 -127.3216 40.8824 129.7925 -62.0036 -117.8819 66.426 -74.099 50.1588 165.3496 -157.2888 80.8172 -39.7291 4.5711 -177.7147 101.4019 -134.6391 -17.127 -66.9966 56.9625 174.4746 59.1273 -61.0337 179.0377 -63.2675 176.5715 56.6429 176.5305 56.3695 -63.5591 178.3589 -62.0577 58.4183 -58.4956 61.0878 -178.4362 61.8523 -178.5643 -58.0884 -175.2338 1.7806 0.466 177.4805 177.0962 -2.2917 1.4709 -177.917 -2.3993 178.9848 -179.5943 1.7898 44.4177 -137.8158 -138.5285 39.238 -53.4295 -172.1168 69.2359 -176.8497 64.463 -54.1843 63.7573 -54.93 -173.5774 59.4716 178.3601 -62.4215 179.6204 -61.4911 57.7272 -57.5521 61.3365 -179.4452 61.2523 -60.6288 -179.781 -56.7146 -178.5957 62.2521 -179.1321 58.9868 -60.1654 -1.5185 179.355 177.866 -1.2606 2.3683 -178.5706 -179.0199 0.0412 -0.387 -179.4438 178.7318 -0.3249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 666 A 644 A 1012 666 2407.6508623129 46 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= 644 RedAO= T EigKep= 1.03D-06 NBF= 644 NBsUse= 643 1.00D-06 EigRej= 6.92D-07 NBFU= 643 Berny optimization. local minimum Step number 23 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00309 0.00468 0.00498 0.00565 0.00599 0.00628 0.00853 0.01039 0.01129 0.01524 0.01703 0.01928 0.02229 0.02245 0.02260 0.02266 0.02271 0.02282 0.02447 0.02602 0.02913 0.03477 0.04027 0.04332 0.04787 0.05116 0.05313 0.05535 0.05597 0.05645 0.05663 0.05685 0.05698 0.05712 0.05737 0.05892 0.05898 0.05968 0.06163 0.06300 0.08163 0.10088 0.11435 0.11889 0.13784 0.14057 0.14736 0.15333 0.15666 0.15853 0.15924 0.15983 0.15995 0.15998 0.15999 0.16000 0.16001 0.16005 0.16010 0.16014 0.16019 0.16020 0.16030 0.16056 0.16087 0.16171 0.16290 0.17163 0.18079 0.18179 0.19461 0.20190 0.21572 0.22016 0.22430 0.22628 0.23389 0.24457 0.24933 0.25117 0.26058 0.26602 0.28942 0.30315 0.30505 0.30913 0.31216 0.31814 0.33019 0.34271 0.34494 0.34536 0.34556 0.34661 0.34675 0.34689 0.34719 0.34723 0.34728 0.34739 0.34748 0.34765 0.34784 0.34796 0.34888 0.34900 0.34928 0.35037 0.35534 0.35720 0.35725 0.35810 0.36029 0.37134 0.37978 0.40347 0.42742 0.43082 0.43480 0.45060 0.45412 0.47397 0.47621 0.47948 0.48100 0.49953 0.51455 0.57185 0.61905 1.00493 1.24888 -1.69922120e-09 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 R45 R46 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 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 3.69683 3.13782 3.04243 3.09715 2.61847 2.76456 2.79222 2.52446 2.30002 2.79272 1.92085 2.89004 2.88822 2.06226 2.06963 2.06448 2.06763 2.06663 2.06976 2.06541 2.65043 2.63151 2.64766 2.82245 2.86361 2.06530 2.05998 2.86546 2.87067 2.06105 2.62997 2.04510 2.62588 2.04765 2.63658 2.04876 2.04782 2.06514 2.06555 2.06534 2.06398 2.06366 2.06641 2.06396 2.06842 2.06315 2.00168 2.02334 2.03645 1.70721 1.84116 1.81448 2.14642 2.16941 2.07602 2.23190 1.98488 2.00914 1.93428 1.89898 1.86473 1.95758 1.90469 1.90101 1.92938 1.93515 1.92881 1.88832 1.88764 1.89317 1.92550 1.93224 1.93478 1.88435 1.89455 1.89107 2.08319 2.09151 2.10560 2.07085 2.16216 2.04913 1.97341 1.89052 1.80464 1.94947 1.94349 1.89535 1.84509 1.89172 1.87098 1.98496 1.93003 1.93497 2.09143 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-0.00001 0.00002 0.00000 0.00000 -0.00001 0.00007 0.00007 0.00008 -0.00009 -0.00007 -0.00007 0.00007 -0.00004 0.00004 -0.00007 0.00005 -0.00006 -0.00006 -0.00005 0.00007 0.00010 0.00010 0.00020 0.00019 0.00021 0.00001 0.00002 -0.00022 -0.00023 -0.00024 -0.00010 -0.00012 -0.00012 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00007 -0.00005 -0.00006 -0.00004 -0.00005 -0.00004 -0.00004 -0.00007 -0.00006 -0.00005 -0.00007 -0.00006 -0.00005 -0.00000 -0.00000 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 -0.00003 0.00004 0.00005 0.00005 0.00003 0.00004 0.00005 0.00003 0.00004 0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 3.69684 3.13780 3.04243 3.09716 2.61846 2.76457 2.79222 2.52448 2.30001 2.79273 1.92085 2.89004 2.88822 2.06226 2.06963 2.06448 2.06763 2.06663 2.06976 2.06541 2.65044 2.63152 2.64767 2.82243 2.86361 2.06530 2.05998 2.86545 2.87067 2.06105 2.62997 2.04510 2.62587 2.04765 2.63658 2.04876 2.04782 2.06514 2.06555 2.06534 2.06398 2.06366 2.06641 2.06396 2.06841 2.06314 2.00170 2.02334 2.03644 1.70721 1.84117 1.81448 2.14642 2.16941 2.07602 2.23189 1.98487 2.00912 1.93430 1.89897 1.86474 1.95756 1.90470 1.90100 1.92937 1.93516 1.92881 1.88832 1.88765 1.89316 1.92550 1.93224 1.93478 1.88434 1.89455 1.89107 2.08317 2.09153 2.10560 2.07085 2.16216 2.04913 1.97342 1.89052 1.80463 1.94948 1.94347 1.89536 1.84510 1.89170 1.87099 1.98497 1.93003 1.93496 2.09143 2.07636 2.11539 2.11033 2.07029 2.10253 2.16275 1.98082 2.13909 2.09916 2.08495 2.09901 2.08828 2.09403 2.10080 1.93562 1.90742 1.93571 1.88958 1.90183 1.89261 1.92297 1.93853 1.91038 1.90248 1.89841 1.89035 1.93891 1.89404 1.95005 1.89359 1.89744 1.88837 -1.41453 2.71686 0.85104 -0.73599 1.39994 -2.99523 0.11927 2.88229 -2.12583 0.63719 2.37057 -1.14960 -1.94421 1.27839 -1.26395 0.90642 2.91527 -2.70167 1.44729 -0.64225 0.12140 -3.05409 1.65097 -2.47205 -0.42220 -1.10764 1.05252 3.10237 1.05469 -1.03946 -3.13931 -1.07150 3.11753 1.01768 3.10355 1.00940 -1.09045 3.11585 -1.08256 1.01668 -1.02108 1.06370 -3.12024 1.08919 -3.10922 -1.00998 -3.06141 0.02969 -0.00150 3.08959 3.08739 -0.05096 0.02787 -3.11048 -0.02926 3.12206 -3.12363 0.02769 0.73775 -2.43722 -2.45376 0.65445 -0.95195 -3.03228 1.17030 -3.08978 1.11308 -0.96753 1.07100 -1.00932 -3.08993 1.03575 3.11759 -1.07996 3.10907 -1.09228 0.99336 -0.98376 1.09808 -3.09947 1.06782 -1.04207 -3.12855 -0.97864 -3.08853 1.10817 3.11681 1.00692 -1.07956 -0.02393 3.12995 3.11434 -0.01497 0.03333 -3.12134 -3.11817 0.01034 -0.00642 -3.13488 3.12279 -0.00567 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000764 0.000157 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.231128e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 2 3 4 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 18 18 19 20 20 20 21 21 21 22 22 22 2 3 4 7 11 13 14 17 17 8 24 9 10 23 25 26 27 28 29 30 12 15 16 17 22 31 32 20 21 33 18 34 19 35 19 36 37 38 39 40 41 42 43 44 45 46 1.9563 1.6605 1.61 1.6389 1.3856 1.4629 1.4776 1.3359 1.2171 1.4778 1.0165 1.5293 1.5284 1.0913 1.0952 1.0925 1.0941 1.0936 1.0953 1.093 1.4025 1.3925 1.4011 1.4936 1.5154 1.0929 1.0901 1.5163 1.5191 1.0907 1.3917 1.0822 1.3896 1.0836 1.3952 1.0842 1.0837 1.0928 1.093 1.0929 1.0922 1.092 1.0935 1.0922 1.0946 1.0918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 1 1 1 3 3 4 2 2 14 2 2 8 7 7 7 9 9 10 8 8 8 25 25 26 8 8 8 28 28 29 3 3 12 11 11 16 4 4 4 22 22 31 5 5 5 20 20 21 11 11 18 12 12 19 5 5 6 15 15 19 16 16 18 14 14 14 38 38 39 14 14 14 41 41 42 13 13 13 44 44 45 2 2 2 2 2 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 3 4 7 4 7 7 11 13 17 8 24 24 9 10 23 10 23 23 25 26 27 26 27 27 28 29 30 29 30 30 12 15 15 16 17 17 22 31 32 31 32 32 20 21 33 21 33 33 18 34 34 19 35 35 6 12 12 19 36 36 18 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 114.688 115.9289 116.6799 97.8159 105.4907 103.9623 122.9806 124.2982 118.947 127.8782 113.725 115.1153 110.8261 108.8035 106.8413 112.1608 109.1308 108.9198 110.5453 110.8761 110.5126 108.1928 108.154 108.4704 110.3232 110.709 110.8547 107.9652 108.5498 108.3503 119.3581 119.8346 120.642 118.651 123.8825 117.4064 113.068 108.3191 103.3981 111.6963 111.3539 108.5958 105.7159 108.3877 107.1991 113.7298 110.5826 110.8654 119.8299 118.9668 121.2031 120.9127 118.6188 120.4661 123.9169 113.4933 122.5601 120.2731 119.4584 120.2647 119.6499 119.979 120.3668 110.9031 109.287 110.9071 108.265 108.9666 108.4391 110.1774 111.0702 109.4562 109.0042 108.771 108.3092 111.0914 108.521 111.7283 108.4947 108.7153 108.1959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 1 4 7 1 3 7 1 1 3 3 4 4 2 2 2 2 2 17 17 17 14 14 2 2 2 24 24 24 7 7 7 10 10 10 23 23 23 7 7 7 9 9 9 23 23 23 3 3 15 15 3 3 12 12 11 11 17 17 11 11 16 16 4 4 4 31 31 31 32 32 32 5 5 5 21 21 21 33 33 33 5 5 5 20 20 20 33 33 33 11 11 34 34 12 12 35 35 15 15 36 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 3 3 3 4 4 4 7 7 7 7 7 7 11 11 13 13 13 14 14 14 17 17 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 18 18 18 18 19 19 19 19 19 19 19 11 11 11 13 13 13 8 24 8 24 8 24 12 15 22 31 32 20 21 33 6 12 9 10 23 9 10 23 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 16 17 16 17 18 34 18 34 19 35 19 35 5 6 5 6 44 45 46 44 45 46 44 45 46 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 19 36 19 36 18 37 18 37 16 37 16 -81.0509 155.6606 48.7565 -42.1645 80.2147 -171.6102 6.8298 165.1459 -121.8038 36.5123 135.8205 -65.8634 -111.3918 73.2497 -72.4232 51.9283 167.0268 -154.8057 82.9125 -36.8101 6.9556 -174.9878 94.6061 -141.6247 -24.1767 -63.4573 60.3119 177.7598 60.4298 -59.556 -179.8687 -61.3928 178.6213 58.3087 177.8197 57.8338 -62.4788 178.5246 -62.0262 58.2513 -58.5041 60.945 -178.7775 62.4052 -178.1457 -57.8682 -175.4063 1.6999 -0.0862 177.02 176.8949 -2.9195 1.597 -178.2174 -1.6765 178.8806 -178.9706 1.5865 42.2737 -139.6398 -140.5867 37.4998 -54.5399 -173.7342 67.0555 -177.0274 63.7782 -55.4321 61.3678 -57.8266 -177.0369 59.3441 178.625 -61.8764 178.1377 -62.5814 56.9172 -56.3642 62.9167 -177.5848 61.1797 -59.7085 -179.2558 -56.0739 -176.9622 63.4906 178.5784 57.6902 -61.8571 -1.371 179.3328 178.4392 -0.8571 1.91 -178.8391 -178.6574 0.5935 -0.3679 -179.6158 178.9227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0586224369 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.20356099999975 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4.247866 1.519091 6.116831 5.573332 3.131467 7.012786 6.785985 2.541817 0.000000 4.175620 3.373076 3.136278 2.484707 4.670524 5.769554 4.763307 6.113974 6.925342 7.012375 4.412798 5.194456 1.515359 5.026257 5.205555 6.496474 5.083330 6.509103 7.070906 5.617344 4.118769 0.000000 2.887354 2.853211 4.147292 3.978762 5.008666 6.919826 2.075927 1.091300 2.150292 2.146745 4.421875 5.187984 5.156883 5.981960 4.601082 5.983603 5.717745 5.463127 6.097541 5.519061 6.684389 6.138466 0.000000 3.953374 2.249425 2.690708 2.837953 2.094634 4.183022 1.016472 2.119534 2.780613 2.718547 3.006613 3.147609 4.280878 3.053489 4.026164 4.244687 3.046351 4.910187 5.003483 2.881790 3.946362 4.905207 2.968477 0.000000 4.967350 4.037075 4.263405 5.221751 3.922860 5.193430 2.740603 2.171172 1.095201 2.804713 3.709589 3.650472 6.613451 5.067409 4.036845 3.920904 4.191761 4.256575 4.201503 4.919813 6.248187 7.137930 3.063817 2.628707 0.000000 3.733458 3.419966 3.706831 4.931592 4.558190 5.802191 2.737616 2.173281 1.092477 3.487156 3.147552 3.700538 6.136785 5.894364 2.952951 4.017316 4.690320 3.323819 3.842331 5.923517 6.773042 6.598764 2.483123 3.130051 1.772030 0.000000 4.847098 4.580413 5.209467 5.903214 5.477610 6.890419 3.425461 2.169966 1.094144 2.779588 4.784944 5.103148 7.216334 6.602556 4.720010 5.331607 5.825749 4.942023 5.242985 6.262729 7.679761 7.925016 2.508272 3.780005 1.772945 1.774274 0.000000 5.348509 4.833846 5.957268 5.585787 5.670264 7.574847 3.400499 2.166332 2.777730 1.093615 6.053781 6.324714 6.924201 6.318147 6.436587 6.937492 6.517902 7.011411 7.246035 5.422384 7.376442 7.999726 2.500708 3.733169 3.146959 3.774980 2.571321 0.000000 5.476303 4.337895 5.176245 4.862627 4.199495 6.093971 2.717350 2.172439 2.803428 1.095272 5.279664 5.256864 6.297254 4.688644 5.993475 5.960597 5.133199 6.590064 6.575098 3.770797 5.870925 7.233134 3.062731 2.567347 2.626070 3.807272 3.143136 1.770455 0.000000 4.754537 3.968043 5.272627 4.269268 4.935760 7.089136 2.688304 2.172536 3.487652 1.092970 5.747664 6.094595 5.547002 5.341071 6.398271 7.016453 6.027262 7.255477 7.536663 4.306515 6.178119 6.752112 2.479159 3.034107 3.807272 4.322569 3.778629 1.775130 1.774249 0.000000 3.027296 2.916785 3.718199 2.083203 5.446115 7.098583 4.278553 5.325922 6.424138 6.132289 5.055642 6.084750 1.092912 5.884058 5.629021 7.392581 6.158055 7.020500 7.800161 5.956575 5.319417 2.171471 5.029903 4.801073 6.911281 6.209505 7.257157 6.993144 6.638250 5.683904 0.000000 4.413264 3.538528 4.139143 2.016821 4.957859 6.623982 4.520777 5.758534 6.946266 6.251468 5.513468 6.205221 1.090095 4.949764 6.430158 7.597863 5.845301 7.776239 8.290585 4.957873 4.154622 2.165090 5.738211 4.725991 7.209582 6.925412 7.849931 7.231171 6.526048 5.685452 1.772738 0.000000 7.284716 5.336668 4.756651 5.011723 2.079860 2.419685 4.804576 5.873390 6.152472 5.957232 4.890552 4.003462 5.954095 1.090661 6.236740 4.838966 2.547136 6.785717 6.191036 2.156763 2.162731 5.940434 6.795457 3.836456 5.441412 6.440200 7.093780 6.924080 5.217765 6.117014 6.939037 5.993815 0.000000 3.078831 3.243620 2.619036 4.623385 4.981388 5.660679 4.039203 4.499945 4.172734 6.008783 2.137775 3.400212 5.190913 6.373277 1.082222 3.866070 4.690007 2.160713 3.404663 6.972643 6.619932 5.013053 4.450295 4.438335 4.583392 3.190417 4.932359 6.575955 6.356551 6.482325 5.172303 6.238187 6.996248 0.000000 7.053534 5.755578 4.543983 6.594518 3.791175 2.641394 5.403348 5.959802 5.142507 6.787440 3.388528 2.142778 7.587299 4.872591 3.867638 1.083570 2.634556 3.394017 2.152169 5.872496 5.711276 7.216993 6.766144 4.787221 4.395390 4.829306 5.931261 7.421817 6.298175 7.531975 8.224773 8.253781 4.635225 4.949252 0.000000 5.391171 5.391027 4.544724 6.820240 6.082278 6.075273 5.655860 5.776107 4.791799 7.175730 3.388628 3.883995 7.541789 7.544236 2.143913 3.392377 5.375376 1.084158 2.155635 8.259748 8.061932 7.242916 5.929489 5.814017 4.918945 3.771991 5.292602 7.543724 7.331680 7.926290 7.626107 8.549950 7.866652 2.485677 4.294654 0.000000 7.023606 6.359725 5.255599 7.593260 5.635740 4.933743 6.201637 6.404433 5.241917 7.513892 3.871567 3.407217 8.503915 6.960406 3.400079 2.147098 4.620910 2.156301 1.083660 7.817652 7.706978 8.128618 6.942298 5.951260 4.829251 4.563281 5.781681 7.924910 7.303368 8.377421 8.874620 9.371652 6.934937 4.304543 2.480465 2.489463 0.000000 6.596265 4.784032 4.971522 4.583835 2.627610 4.270431 3.657274 4.331334 4.892970 3.896752 5.234848 4.708486 5.845678 2.162407 6.449509 5.602961 3.731706 7.102997 6.735256 1.092827 3.486006 6.428021 5.286427 2.781816 4.287584 5.543331 5.650733 4.803230 3.058357 3.973935 6.627730 5.817165 2.484469 7.051167 5.621319 8.100325 7.515909 0.000000 7.309114 5.454419 5.610077 4.718042 3.347965 4.783090 4.726836 5.654705 6.439659 5.229400 6.163920 5.699487 5.663490 2.142170 7.491342 6.743282 4.478079 8.290285 7.964399 1.093040 2.805443 6.192064 6.465661 3.952926 5.941203 6.999528 7.252176 6.188195 4.553894 4.990906 6.568377 5.341285 2.501782 8.019346 6.740465 9.325256 8.801476 1.771370 0.000000 5.579145 3.789563 4.253198 3.123069 2.648907 4.702478 3.095039 4.120090 5.105414 3.899493 4.971869 4.857622 4.259725 2.162536 6.216338 6.053908 3.979305 7.168229 7.100564 1.092931 2.786566 5.016834 4.822236 2.503117 4.838432 5.609054 5.960270 4.951586 3.496272 3.597834 5.051233 4.102109 3.067745 6.596165 6.325006 8.144143 8.035096 1.779090 1.773399 0.000000 5.647170 3.867740 3.605111 2.775907 2.685102 4.003787 4.177339 5.604327 6.417281 5.961014 4.562495 4.528153 3.194863 2.155260 5.884142 5.852918 3.548515 6.944658 6.935321 2.769404 1.092211 3.226595 6.133565 3.686889 6.197287 6.510204 7.449932 7.054558 5.714329 5.721455 4.270339 3.064343 3.065381 6.221479 6.176088 7.945533 7.930023 3.766699 3.134025 2.566506 0.000000 6.671646 4.870167 4.000549 4.178915 2.686428 2.835361 5.143772 6.544011 7.008781 7.014530 4.546648 4.106248 4.551878 2.166330 5.881347 5.219151 2.906840 6.699291 6.423064 3.485748 1.092042 4.051526 7.200493 4.467535 6.588856 6.987419 8.077469 8.082415 6.602763 6.994851 5.614798 4.612748 2.501518 6.430570 5.327823 7.740429 7.310607 4.311111 3.807015 3.777286 1.778281 0.000000 7.369776 5.518630 5.127355 4.503461 3.382297 4.074479 5.523199 6.846534 7.551324 6.951241 5.830071 5.411660 4.906185 2.147083 7.209657 6.553451 4.088495 8.089002 7.808096 2.816029 1.093497 4.827485 7.526941 4.818165 7.120912 7.760467 8.552015 8.019952 6.465127 6.735339 5.985937 4.589637 2.504289 7.706226 6.590519 9.143800 8.696311 3.811403 2.637919 3.165493 1.776878 1.771598 0.000000 4.874082 3.679906 3.139450 2.723421 4.073074 4.970926 4.833115 6.275117 7.013794 7.082715 4.307563 4.806639 2.163421 4.255513 5.303964 6.113401 4.439406 6.513664 6.864472 5.028173 3.195523 1.092199 6.483728 4.744565 7.057872 6.749922 8.064140 8.123079 7.136780 6.869671 3.079578 2.528280 5.089059 5.331388 6.705180 7.352218 7.901422 5.898017 5.538522 4.600721 2.432620 3.018431 3.888044 0.000000 4.916417 4.373746 4.195796 3.406076 5.703231 6.689865 5.794459 7.111987 7.968240 7.979019 5.438175 6.226666 2.132631 5.932504 6.141037 7.497200 6.093083 7.432245 8.035837 6.505584 4.863280 1.094558 7.058549 5.968750 8.217019 7.623193 8.946618 8.953697 8.235695 7.641020 2.513301 2.468456 6.821598 5.862238 8.207658 8.107595 9.077420 7.377265 6.973622 5.890018 3.975965 4.752577 5.420077 1.774657 0.000000 3.718403 3.166915 2.663569 2.826609 4.742613 5.671836 4.689646 5.960069 6.585904 7.051530 3.805462 4.749666 2.170997 5.384349 4.390378 5.953446 4.935929 5.680123 6.357716 6.081179 4.661945 1.091769 5.936332 4.906150 6.846494 6.103128 7.574042 7.985003 7.318060 6.931725 2.508008 3.079284 6.246513 4.114336 6.764506 6.337183 7.397327 6.772680 6.785882 5.524656 3.887973 4.452645 5.506492 1.774847 1.770971 0.000000 C15H24NO4PS 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 0 0 0 321.20356099999975 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;7;3;4;5;6;2;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6921,2.7722,-.8168;1.2219,.9555,-.2642;.0407,.2351,-1.1823;2.3657,-.1596,-.4649;-.4807,-1.8596,.5745;-2.2453,-2.9157,-.3481;.7471,.7593,1.2921;.4956,1.8076,2.303;-.9875,2.1784,2.3443;1.0053,1.3177,3.6581;-1.311,.4785,-.9985;-2.1313,-.5421,-.4958;3.2193,-.2613,-1.6487;.1798,-3.1337,.9265;-1.8574,1.6938,-1.4029;-3.5107,-.313,-.4073;-1.6322,-1.8935,-.1018;-3.2259,1.9134,-1.2778;-4.0561,.9109,-.7755;1.0236,-2.8346,2.1503;.9863,-3.6025,-.2724;2.4834,-.7773,-2.8688;1.0747,2.6823,2.0023;.2912,-.1313,1.4715;-1.5948,1.3055,2.6066;-1.3236,2.5482,1.3728;-1.1676,2.9562,3.0925;.8549,2.0866,4.4211;.4648,.4187,3.9732;2.0709,1.0793,3.6099;3.6697,.7174,-1.8325;4.0031,-.9515,-1.3364;-.6073,-3.8488,1.1688;-1.2032,2.4517,-1.8138;-4.1461,-1.1083,-.0361;-3.6434,2.8659,-1.5845;-5.1228,1.078,-.6832;.4026,-2.4707,2.9726;1.5228,-3.7503,2.4773;1.7874,-2.0863,1.924;1.7544,-2.8668,-.5207;.3442,-3.7537,-1.1427;1.4727,-4.5527,-.0352;1.9936,-1.7305,-2.6583;3.2093,-.9302,-3.6737;1.7317,-.0667,-3.218; 0.2533951 0.2393544 0.1973018 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= 664 663 664 664 664 MxSgAt= 46 MxSgA2= 46. 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= 644 RedAO= T EigKep= 1.09D-06 NBF= 644 NBsUse= 643 1.00D-06 EigRej= 7.43D-07 NBFU= 643 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= 660 659 660 660 660 MxSgAt= 46 MxSgA2= 46. 1 -1.70101576e-01 -4.52324620e-01 1.37038206e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 15 8 8 8 8 7 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 1 1 1 1 1 1 0.008867168 0.009452346 0.006876181 -0.003276451 -0.005434987 -0.000154550 0.006530851 -0.001392756 -0.007585550 -0.002347524 -0.007001530 -0.000017093 0.010257658 -0.003215955 0.007219763 -0.013292635 -0.001648827 -0.012204025 -0.001690281 -0.000966979 -0.004131223 0.002504040 -0.000679771 0.006111428 -0.003071760 0.002458308 0.002601373 0.001737178 -0.004125018 0.000557743 -0.006037896 0.002757128 0.004124232 -0.001222790 -0.000837782 -0.002009923 0.007990766 0.003856015 -0.008216199 -0.000054715 -0.008578154 -0.006540725 0.003309704 0.003502291 0.001622271 -0.005056556 -0.002042100 0.000906082 0.002769679 0.007332932 0.008660253 0.000512115 0.003670063 0.003550330 -0.004103565 0.001283246 0.001838203 0.002069399 -0.003132024 0.002106217 0.001720903 0.002249818 -0.004258081 -0.001831338 0.002948251 -0.002694829 0.000083812 0.000039620 0.000215618 -0.001592943 0.000666884 -0.002982006 -0.001303970 -0.001287965 -0.001139636 -0.000257416 0.001533565 -0.000966571 0.000869206 -0.000856625 0.002096775 0.000119863 0.000005724 0.002201346 -0.001871529 -0.000613851 -0.000902505 0.001386897 0.000017317 -0.001470398 0.000341908 -0.000221091 0.001362918 -0.000236508 -0.001981991 0.000095181 -0.001021583 0.002240788 0.001003307 0.000326895 -0.000770895 -0.000744342 -0.000160024 -0.001090964 -0.001546462 0.000074215 0.001023707 0.001001753 -0.001274738 0.000368233 0.000735499 -0.001191048 0.000733129 0.001624108 -0.000151172 -0.001257971 -0.001696272 0.000823611 0.001737805 0.000281641 0.001002758 0.000582421 0.001840734 -0.001554311 0.001418966 0.001154969 -0.000197662 -0.002089373 -0.001049882 -0.001556595 -0.001733895 0.000224455 0.002230665 0.000750396 -0.001621814 -0.001174280 0.000331551 0.001919706 0.013292635 0.003571415 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1681.73703115691 -1681.73703257163 -0.000001414713 -1681.73703256717 0.000000004454 -1681.73703259104 -0.000000023867 -1681.73703259168 -0.000000000643 -1681.73703259194 -0.000000000261 -1681.73703259202 -0.000000000072 -1681.73703259195 0.000000000064 -1681.73703259211 -0.000000000158 -1681.73703259200 0.000000000111 -1681.73703259214 -0.000000000144 -1681.73703259 11 1.676615273415e+03 -8.771837523381e+03 3.005884812394e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414677628 LenY= 1414233406 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) PT189774.500S 2024-09-17T16:37:47.000 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 44 45 46 S P O O O O N 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 H H H H H H -0.230336 -0.314547 0.021612 -0.011343 -0.004112 -0.316642 -0.159051 0.025293 -0.571783 -0.562635 -0.048217 0.975236 -0.226222 -0.080674 -0.136334 0.054550 -0.550461 -0.190391 -0.393094 -0.591233 -0.374494 -0.574607 0.163797 0.380631 0.152254 0.171293 0.158522 0.155851 0.157012 0.156607 0.199073 0.184758 0.187242 0.185350 0.165922 0.165757 0.164050 0.167130 0.167191 0.172068 0.163854 0.169575 0.164834 0.163210 0.167074 0.176429 -0.00000 -88.80631 -77.19413 -19.17583 -19.16417 -19.15408 -19.12367 -14.32031 -10.31984 -10.25756 -10.23529 -10.22850 -10.21132 -10.20344 -10.19133 -10.18901 -10.18449 -10.18283 -10.16021 -10.15778 -10.15778 -10.15523 -10.15271 -7.89435 -6.67502 -5.85881 -5.85093 -5.85091 -4.83769 -4.83663 -4.83520 -1.11858 -1.08838 -1.04524 -1.03189 -0.92050 -0.87390 -0.80673 -0.78799 -0.77347 -0.75795 -0.75625 -0.72430 -0.69477 -0.68535 -0.67061 -0.65479 -0.62877 -0.61468 -0.60154 -0.57867 -0.56599 -0.55036 -0.53111 -0.51710 -0.50075 -0.49538 -0.48281 -0.47644 -0.46791 -0.46433 -0.45763 -0.44857 -0.44320 -0.43837 -0.43310 -0.42079 -0.41971 -0.41191 -0.40164 -0.39497 -0.38758 -0.38568 -0.38416 -0.37995 -0.37671 -0.37475 -0.37067 -0.36278 -0.36122 -0.34967 -0.34413 -0.34042 -0.33680 -0.32484 -0.32170 -0.31316 -0.30122 -0.27422 -0.26975 -0.25996 -0.24836 -0.24252 -0.05563 -0.02582 -0.00028 0.01068 0.01268 0.01611 0.01951 0.02616 0.02856 0.03059 0.03388 0.03636 0.03971 0.04493 0.04682 0.04910 0.05310 0.05885 0.05915 0.06146 0.06528 0.06923 0.07263 0.07606 0.08117 0.08296 0.08425 0.08670 0.08930 0.09566 0.09635 0.09933 0.10159 0.10450 0.10938 0.11134 0.11625 0.11898 0.12324 0.12618 0.12658 0.12876 0.13059 0.13271 0.13311 0.13812 0.14184 0.14352 0.14817 0.15037 0.15397 0.15562 0.15954 0.16590 0.16684 0.16978 0.17331 0.17420 0.17834 0.18055 0.18616 0.19059 0.19124 0.19158 0.19563 0.19964 0.20131 0.20205 0.20295 0.21044 0.21303 0.21483 0.21572 0.21918 0.22075 0.22279 0.22931 0.23211 0.23377 0.23829 0.23982 0.24393 0.24464 0.24566 0.24940 0.25099 0.25278 0.25583 0.25690 0.26190 0.26296 0.26782 0.27057 0.27398 0.27624 0.27815 0.28470 0.28853 0.29155 0.29360 0.29866 0.30260 0.30558 0.30948 0.31228 0.31418 0.31663 0.32277 0.32570 0.33083 0.33330 0.33675 0.33959 0.34397 0.34633 0.34942 0.35338 0.35967 0.36411 0.36704 0.37155 0.37375 0.38161 0.38443 0.38914 0.39105 0.39626 0.39955 0.40248 0.40767 0.41717 0.41971 0.42440 0.43306 0.43630 0.43987 0.44856 0.45548 0.45793 0.46613 0.47748 0.48066 0.48377 0.49924 0.50590 0.50824 0.52070 0.53437 0.53597 0.54741 0.55006 0.55254 0.55591 0.56187 0.56619 0.56752 0.57623 0.58066 0.58709 0.59010 0.59287 0.60210 0.60844 0.61091 0.62084 0.62641 0.62865 0.63419 0.64039 0.64822 0.65040 0.65713 0.66220 0.66498 0.67855 0.68264 0.68678 0.69166 0.69319 0.69955 0.70174 0.70459 0.71022 0.71461 0.71497 0.71867 0.72332 0.72616 0.73365 0.73596 0.74075 0.74205 0.74632 0.75286 0.75880 0.76572 0.77476 0.77722 0.77830 0.78574 0.78752 0.80193 0.80864 0.81442 0.82116 0.82634 0.82942 0.83718 0.83932 0.84394 0.85874 0.86141 0.86842 0.87982 0.88611 0.89683 0.90360 0.90620 0.91713 0.92214 0.93847 0.94224 0.94929 0.95582 0.96759 0.97513 0.98575 0.99708 0.99989 1.00358 1.02021 1.02770 1.03014 1.04984 1.05261 1.06203 1.06644 1.07307 1.08654 1.09703 1.11279 1.11940 1.12439 1.13886 1.14617 1.15539 1.16637 1.17691 1.17987 1.18927 1.20006 1.20538 1.22306 1.22738 1.24035 1.24327 1.26139 1.27288 1.27838 1.29951 1.30973 1.31227 1.32474 1.33415 1.34471 1.35836 1.36481 1.37753 1.39547 1.41991 1.43526 1.44904 1.45099 1.45838 1.47393 1.48002 1.48500 1.49020 1.49383 1.50040 1.50920 1.52004 1.52363 1.52965 1.53249 1.54337 1.54679 1.55123 1.55653 1.56564 1.56733 1.57865 1.58647 1.59407 1.59878 1.60235 1.61256 1.61438 1.61817 1.62332 1.63105 1.64102 1.64694 1.65178 1.65403 1.66152 1.66569 1.66898 1.67561 1.68328 1.68545 1.69246 1.69592 1.70803 1.71300 1.71932 1.73260 1.74591 1.75390 1.75727 1.76203 1.77142 1.78064 1.78832 1.79919 1.80510 1.81217 1.81919 1.82220 1.83518 1.83911 1.84540 1.84834 1.86843 1.87961 1.88542 1.90106 1.90428 1.91856 1.92404 1.92951 1.93769 1.94882 1.95007 1.96635 1.96771 1.97585 1.98151 1.99172 2.00314 2.01576 2.01891 2.03080 2.04066 2.04904 2.06191 2.07715 2.08587 2.09029 2.09744 2.10343 2.10849 2.12673 2.14084 2.15370 2.15877 2.16131 2.18143 2.19206 2.20674 2.24040 2.25373 2.26984 2.27658 2.29461 2.31046 2.31307 2.33611 2.33874 2.34337 2.35176 2.38547 2.39253 2.39913 2.41227 2.43690 2.45015 2.46809 2.47799 2.48797 2.48969 2.50133 2.50569 2.51797 2.52411 2.53585 2.54246 2.54449 2.55328 2.56205 2.57150 2.57817 2.59073 2.59678 2.60311 2.61197 2.61671 2.61987 2.62610 2.63709 2.64391 2.66370 2.67456 2.69248 2.69514 2.70267 2.71587 2.72154 2.73421 2.74323 2.74834 2.74945 2.75940 2.76960 2.77234 2.77659 2.79202 2.80039 2.80234 2.81616 2.83236 2.84757 2.84872 2.85251 2.85583 2.86237 2.86915 2.87879 2.89052 2.91580 2.92092 2.92497 2.93012 2.94211 2.96145 2.97284 2.97394 2.98785 2.99824 3.00111 3.02283 3.04635 3.05719 3.07937 3.10269 3.11079 3.11947 3.13970 3.17484 3.18446 3.20521 3.21444 3.24069 3.25498 3.26923 3.30478 3.31010 3.34504 3.35166 3.37313 3.37895 3.41313 3.43482 3.44260 3.55001 3.57010 3.59075 3.63303 3.64033 3.71604 3.78645 3.80262 3.80504 3.80761 3.81849 3.82016 3.82835 3.84774 3.85098 3.85400 3.85869 3.86994 4.00242 4.00602 4.03105 4.03685 4.06236 4.11254 4.12934 4.17979 4.19107 4.21353 4.25708 4.30102 4.33002 4.35810 4.42997 4.83426 4.84294 5.08951 5.11220 5.13505 5.15733 5.18116 5.22735 5.26690 5.44028 5.50614 5.62763 5.71597 5.90101 7.27345 8.00562 13.99421 14.09140 14.11943 17.39191 17.41664 17.53001 23.62435 23.82700 23.83809 23.86449 23.87519 23.95000 23.96744 23.98102 23.99240 23.99495 24.00068 24.01563 24.05727 24.08869 24.18238 35.58925 49.92270 49.95883 49.98797 50.01768 163.40890 189.20653 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 44 45 46 S P O O O O N 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 H H H H H H -0.154466 -0.363379 -0.019254 -0.012951 -0.066002 -0.315216 -0.128228 -0.007076 -0.556803 -0.541995 -0.276955 1.112042 -0.226498 -0.065502 -0.165694 0.116304 -0.533413 -0.220765 -0.375493 -0.580456 -0.382150 -0.574299 0.170663 0.405415 0.153792 0.174361 0.160030 0.156332 0.158408 0.158849 0.199643 0.187364 0.190556 0.189299 0.169216 0.169052 0.166831 0.168290 0.169368 0.175874 0.165575 0.170811 0.167405 0.164447 0.168872 0.177795 -0.00000 -4.49326902e-02 -6.47609577e-01 1.11700992e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1142 -1.6461 2.8392 3.2838 -141.4581 -154.9181 -141.1394 -23.7500 -4.3164 -1.8327 4.3804 -9.0796 4.6991 -23.7500 -4.3164 -1.8327 -14.9776 -42.1603 17.6501 13.9420 9.3137 -20.0859 21.4171 -6.1664 29.2128 24.9500 -3325.1837 -3526.0799 -2365.1465 -171.4287 -72.5586 -239.5577 -58.8994 -56.5178 34.5530 -1269.8420 -997.9158 -932.8404 -35.1096 30.5423 -20.6417 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1681.7370326 2.832E-9 3.224E-6 -10.8209684,5.063345,5.7576234,-4.761558,-15.5518794,2.3789797 C01 [X(C15H24N1O4P1S1)] -0.3521206 -1.2395652 0.0928308 0.000000258 0.000002563 0.000002794 -0.000011358 0.000006387 -0.000005837 0.000003711 -0.000009746 -0.000000063 0.000001109 -0.000000409 0.000002962 0.000009667 -0.000000751 -0.000002478 0.000006723 -0.000000696 0.000006932 0.000000015 0.000004300 -0.000000632 -0.000000042 0.000003162 -0.000003204 0.000002188 -0.000001327 -0.000000181 0.000001247 0.000002208 0.000000261 0.000003198 0.000002702 0.000003224 0.000001430 -0.000002170 -0.000002178 0.000000074 0.000007603 -0.000004047 0.000002414 -0.000008264 0.000002662 -0.000004420 -0.000000034 0.000001748 -0.000002549 -0.000001381 0.000002330 -0.000016683 0.000000303 -0.000005333 0.000000049 -0.000001644 -0.000000014 -0.000003819 -0.000004395 -0.000000117 -0.000002082 0.000003961 -0.000000002 0.000000481 -0.000002560 0.000003493 -0.000000945 -0.000001332 0.000003489 0.000001626 0.000000238 0.000000115 0.000002450 -0.000002493 0.000001091 0.000001151 -0.000000583 -0.000000029 -0.000000483 0.000000130 0.000000951 0.000001056 0.000000470 0.000000303 0.000002950 0.000000682 -0.000000426 0.000002924 -0.000000172 0.000000139 0.000002731 0.000001369 -0.000000064 -0.000002000 0.000002249 -0.000001457 -0.000001464 0.000002735 -0.000001759 0.000002573 -0.000001394 -0.000001331 -0.000003504 0.000000349 0.000000113 -0.000000646 -0.000003574 0.000000637 -0.000003246 -0.000001685 0.000000523 -0.000001815 -0.000002970 0.000000841 0.000003104 -0.000001027 -0.000000166 0.000003978 -0.000001278 -0.000000151 0.000003350 -0.000000581 -0.000000260 0.000001513 0.000001839 -0.000001015 -0.000000636 0.000000267 0.000000023 0.000000871 0.000000635 -0.000000793 -0.000002121 0.000000713 -0.000001459 -0.000001762 0.000003244 -0.000000038 -0.000003267 0.000002356 -0.000001598 321.20356099999975 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;7;3;4;5;6;2;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7305,1.524,1.2486;1.5521,.3201,.254;.228,1.0533,-.4288;2.1681,-.3158,-1.0907;-1.1658,-1.2894,-.9908;-3.1577,-.5653,-1.7579;.9638,-.9739,1.07;1.1001,-1.2771,2.5099;-.1144,-.771,3.2895;1.3075,-2.7819,2.679;-.9234,1.3462,.2842;-2.1045,.6446,.0015;2.9675,.4288,-2.0636;-1.0827,-2.3487,-2.0175;-.9226,2.3943,1.2011;-3.2824,1.0186,.6616;-2.2021,-.4466,-1.0135;-2.0961,2.73,1.8697;-3.2791,2.0397,1.6041;-.2498,-3.455,-1.3998;-.4714,-1.7517,-3.2735;2.1473,1.4035,-2.8844;1.9925,-.7555,2.8598;.184,-1.4306,.6048;-1.03,-1.2522,2.9296;-.2287,.3093,3.1738;-.0071,-.9961,4.3549;1.4376,-3.0311,3.7358;.4402,-3.3368,2.3054;2.1921,-3.1167,2.1313;3.7775,.9319,-1.5295;3.3971,-.3537,-2.6893;-2.0996,-2.6945,-2.207;-.0024,2.936,1.3771;-4.1983,.4884,.4293;-2.0861,3.54,2.5904;-4.1951,2.304,2.1193;-.7145,-3.8278,-.4837;-.1712,-4.2852,-2.1065;.7581,-3.1015,-1.1684;.5366,-1.3865,-3.0649;-1.0779,-.9258,-3.651;-.4139,-2.5189,-4.0507;1.31,.8994,-3.3719;2.791,1.8345,-3.6577;1.757,2.2189,-2.2722; Gaussian 16 GINC-HAMILTON35 ALCAMI Optimization Isofenphos CONF155 octanol EM64L-G16RevC.01 132 C1[X(C15H24NO4PS)] 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 0 0 0 321.20356099999975 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;7;3;4;5;6;2;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7305,1.524,1.2486;1.5521,.3201,.254;.228,1.0533,-.4288;2.1681,-.3158,-1.0907;-1.1658,-1.2894,-.9908;-3.1577,-.5653,-1.7579;.9638,-.9739,1.07;1.1001,-1.2771,2.5099;-.1144,-.771,3.2895;1.3075,-2.7819,2.6789;-.9234,1.3462,.2842;-2.1045,.6446,.0015;2.9675,.4288,-2.0636;-1.0827,-2.3487,-2.0175;-.9226,2.3943,1.2011;-3.2824,1.0186,.6616;-2.2021,-.4466,-1.0135;-2.0961,2.73,1.8697;-3.2791,2.0397,1.6041;-.2498,-3.455,-1.3998;-.4714,-1.7517,-3.2735;2.1473,1.4035,-2.8844;1.9925,-.7555,2.8598;.184,-1.4306,.6048;-1.03,-1.2522,2.9296;-.2287,.3093,3.1738;-.0071,-.9961,4.3549;1.4376,-3.0311,3.7358;.4402,-3.3368,2.3054;2.1921,-3.1167,2.1313;3.7775,.9319,-1.5295;3.3971,-.3537,-2.6893;-2.0996,-2.6945,-2.207;-.0024,2.936,1.3771;-4.1983,.4884,.4293;-2.0861,3.54,2.5904;-4.1951,2.304,2.1193;-.7145,-3.8278,-.4837;-.1712,-4.2852,-2.1065;.7581,-3.1015,-1.1684;.5366,-1.3865,-3.0649;-1.0779,-.9258,-3.651;-.4139,-2.5189,-4.0507;1.31,.8994,-3.3719;2.791,1.8345,-3.6577;1.757,2.2189,-2.2722; Optimization Isofenphos CONF155 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 44 45 46 32 31 16 16 16 16 14 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 1 1 1 1 1 1 31.9720718 30.9737634 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 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 1 1 1 1 1 1 13.6000000 12.9400000 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 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 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 R45 R46 1 2 2 2 3 4 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 18 18 19 20 20 20 21 21 21 22 22 22 2 3 4 7 11 13 14 17 17 8 24 9 10 23 25 26 27 28 29 30 12 15 16 17 22 31 32 20 21 33 18 34 19 35 19 36 37 38 39 40 41 42 43 44 45 46 1.9563 1.6605 1.61 1.6389 1.3856 1.4629 1.4776 1.3359 1.2171 1.4778 1.0165 1.5293 1.5284 1.0913 1.0952 1.0925 1.0941 1.0936 1.0953 1.093 1.4025 1.3925 1.4011 1.4936 1.5154 1.0929 1.0901 1.5163 1.5191 1.0907 1.3917 1.0822 1.3896 1.0836 1.3952 1.0842 1.0837 1.0928 1.093 1.0929 1.0922 1.092 1.0935 1.0922 1.0946 1.0918 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 1 1 1 3 3 4 2 2 14 2 2 8 7 7 7 9 9 10 8 8 8 25 25 26 8 8 8 28 28 29 3 3 12 11 11 16 4 4 4 22 22 31 5 5 5 20 20 21 11 11 18 12 12 19 5 5 6 15 15 19 16 16 18 14 14 14 38 38 39 14 14 14 41 41 42 13 13 13 44 44 45 2 2 2 2 2 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 3 4 7 4 7 7 11 13 17 8 24 24 9 10 23 10 23 23 25 26 27 26 27 27 28 29 30 29 30 30 12 15 15 16 17 17 22 31 32 31 32 32 20 21 33 21 33 33 18 34 34 19 35 35 6 12 12 19 36 36 18 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 114.688 115.9289 116.6799 97.8159 105.4907 103.9623 122.9806 124.2982 118.947 127.8782 113.725 115.1153 110.8261 108.8035 106.8413 112.1608 109.1308 108.9198 110.5453 110.8761 110.5126 108.1928 108.154 108.4704 110.3232 110.709 110.8547 107.9652 108.5498 108.3503 119.3581 119.8346 120.642 118.651 123.8825 117.4064 113.068 108.3191 103.3981 111.6963 111.3539 108.5958 105.7159 108.3877 107.1991 113.7298 110.5826 110.8654 119.8299 118.9668 121.2031 120.9127 118.6188 120.4661 123.9169 113.4933 122.5601 120.2731 119.4584 120.2647 119.6499 119.979 120.3668 110.9031 109.287 110.9071 108.265 108.9666 108.4391 110.1774 111.0702 109.4562 109.0042 108.771 108.3092 111.0914 108.521 111.7283 108.4947 108.7153 108.1959 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 1 4 7 1 3 7 1 1 3 3 4 4 2 2 2 2 2 17 17 17 14 14 2 2 2 24 24 24 7 7 7 10 10 10 23 23 23 7 7 7 9 9 9 23 23 23 3 3 15 15 3 3 12 12 11 11 17 17 11 11 16 16 4 4 4 31 31 31 32 32 32 5 5 5 21 21 21 33 33 33 5 5 5 20 20 20 33 33 33 11 11 34 34 12 12 35 35 15 15 36 36 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 3 3 3 4 4 4 7 7 7 7 7 7 11 11 13 13 13 14 14 14 17 17 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 18 18 18 18 19 19 19 19 19 19 19 19 11 11 11 13 13 13 8 24 8 24 8 24 12 15 22 31 32 20 21 33 6 12 9 10 23 9 10 23 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 16 17 16 17 18 34 18 34 19 35 19 35 5 6 5 6 44 45 46 44 45 46 44 45 46 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 19 36 19 36 18 37 18 37 16 37 16 37 -81.0509 155.6606 48.7565 -42.1645 80.2147 -171.6102 6.8298 165.1459 -121.8038 36.5123 135.8205 -65.8634 -111.3918 73.2497 -72.4232 51.9283 167.0268 -154.8057 82.9125 -36.8101 6.9556 -174.9878 94.6061 -141.6247 -24.1767 -63.4573 60.3119 177.7598 60.4298 -59.556 -179.8687 -61.3928 178.6213 58.3087 177.8197 57.8338 -62.4788 178.5246 -62.0262 58.2513 -58.5041 60.945 -178.7775 62.4052 -178.1457 -57.8682 -175.4063 1.6999 -0.0862 177.02 176.8949 -2.9195 1.597 -178.2174 -1.6765 178.8806 -178.9706 1.5865 42.2737 -139.6398 -140.5867 37.4998 -54.5399 -173.7342 67.0555 -177.0274 63.7782 -55.4321 61.3678 -57.8266 -177.0369 59.3441 178.625 -61.8764 178.1377 -62.5814 56.9172 -56.3642 62.9167 -177.5848 61.1797 -59.7085 -179.2558 -56.0739 -176.9622 63.4906 178.5784 57.6902 -61.8571 -1.371 179.3328 178.4392 -0.8571 1.91 -178.8391 -178.6574 0.5935 -0.3679 -179.6158 178.9227 -0.3253 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00209 0.00219 0.00252 0.00297 0.00309 0.00336 0.00347 0.00383 0.00428 0.00514 0.00782 0.01042 0.01219 0.01393 0.01712 0.01792 0.02067 0.02193 0.02460 0.02568 0.02744 0.02791 0.03047 0.03677 0.03983 0.04309 0.04335 0.04392 0.04400 0.04472 0.04474 0.04487 0.04508 0.04549 0.04598 0.04629 0.05071 0.05418 0.05796 0.05968 0.06741 0.06849 0.08506 0.09562 0.10236 0.10819 0.11424 0.11483 0.11740 0.12115 0.12149 0.12202 0.12252 0.12372 0.12424 0.12557 0.12566 0.12648 0.12880 0.13148 0.13489 0.13606 0.13746 0.14551 0.14687 0.14782 0.14830 0.15441 0.16471 0.16736 0.17654 0.18167 0.18542 0.18853 0.18944 0.19173 0.19396 0.19716 0.20126 0.21553 0.21712 0.22728 0.23288 0.24988 0.25601 0.26620 0.27505 0.27849 0.28215 0.28913 0.29281 0.29432 0.31434 0.31627 0.32245 0.32800 0.32947 0.33115 0.33344 0.33347 0.33466 0.33500 0.33538 0.33568 0.33633 0.33707 0.33797 0.34015 0.34108 0.34173 0.34301 0.34426 0.34634 0.34730 0.34816 0.35563 0.35734 0.35915 0.36164 0.36768 0.37737 0.38695 0.40458 0.41074 0.44054 0.45452 0.46173 0.46483 0.47910 0.51032 0.79332 0.87610 Angle between quadratic step and forces= 74.61 degrees. 1 2 0.00034722 0.00000007 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 3.69683 3.13782 3.04243 3.09715 2.61847 2.76456 2.79222 2.52446 2.30002 2.79272 1.92085 2.89004 2.88822 2.06226 2.06963 2.06448 2.06763 2.06663 2.06976 2.06541 2.65043 2.63151 2.64766 2.82245 2.86361 2.06530 2.05998 2.86546 2.87067 2.06105 2.62997 2.04510 2.62588 2.04765 2.63658 2.04876 2.04782 2.06514 2.06555 2.06534 2.06398 2.06366 2.06641 2.06396 2.06842 2.06315 2.00168 2.02334 2.03645 1.70721 1.84116 1.81448 2.14642 2.16941 2.07602 2.23190 1.98488 2.00914 1.93428 1.89898 1.86473 1.95758 1.90469 1.90101 1.92938 1.93515 1.92881 1.88832 1.88764 1.89317 1.92550 1.93224 1.93478 1.88435 1.89455 1.89107 2.08319 2.09151 2.10560 2.07085 2.16216 2.04913 1.97341 1.89052 1.80464 1.94947 1.94349 1.89535 1.84509 1.89172 1.87098 1.98496 1.93003 1.93497 2.09143 2.07636 2.11539 2.11032 2.07029 2.10253 2.16276 1.98083 2.13908 2.09916 2.08494 2.09901 2.08829 2.09403 2.10080 1.93562 1.90742 1.93569 1.88958 1.90183 1.89262 1.92296 1.93854 1.91037 1.90248 1.89841 1.89035 1.93891 1.89405 1.95003 1.89359 1.89744 1.88837 -1.41460 2.71679 0.85096 -0.73591 1.40001 -2.99516 0.11920 2.88234 -2.12588 0.63726 2.37052 -1.14953 -1.94415 1.27845 -1.26402 0.90632 2.91517 -2.70187 1.44710 -0.64246 0.12140 -3.05411 1.65119 -2.47182 -0.42196 -1.10754 1.05264 3.10249 1.05470 -1.03945 -3.13930 -1.07151 3.11753 1.01768 3.10354 1.00939 -1.09046 3.11584 -1.08256 1.01668 -1.02109 1.06369 -3.12026 1.08918 -3.10923 -1.00999 -3.06142 0.02967 -0.00150 3.08958 3.08740 -0.05096 0.02787 -3.11048 -0.02926 3.12206 -3.12363 0.02769 0.73782 -2.43717 -2.45370 0.65449 -0.95190 -3.03223 1.17034 -3.08971 1.11314 -0.96747 1.07107 -1.00926 -3.08988 1.03575 3.11760 -1.07995 3.10909 -1.09225 0.99339 -0.98374 1.09810 -3.09944 1.06779 -1.04211 -3.12860 -0.97867 -3.08857 1.10812 3.11678 1.00688 -1.07961 -0.02393 3.12995 3.11435 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0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00004 -0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00003 -0.00002 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00002 0.00002 -0.00000 -0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00004 0.00002 0.00003 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00000 -0.00002 0.00002 -0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00000 0.00000 -0.00001 0.00019 0.00018 0.00017 -0.00025 -0.00019 -0.00021 -0.00011 -0.00003 -0.00013 -0.00006 -0.00014 -0.00006 -0.00010 -0.00009 0.00002 0.00003 0.00003 0.00029 0.00027 0.00031 -0.00006 -0.00006 -0.00045 -0.00047 -0.00049 -0.00053 -0.00056 -0.00057 -0.00001 -0.00001 -0.00000 0.00002 0.00002 0.00002 0.00004 0.00004 0.00004 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00002 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00017 -0.00016 -0.00014 -0.00014 -0.00011 -0.00010 -0.00008 -0.00012 -0.00010 -0.00009 -0.00012 -0.00010 -0.00009 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00003 0.00003 0.00006 0.00007 0.00002 0.00004 0.00005 0.00002 0.00004 0.00005 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00005 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00003 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00004 -0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00003 -0.00002 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00002 0.00002 -0.00000 -0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00004 0.00002 0.00003 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00000 -0.00002 0.00002 -0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00000 0.00000 -0.00001 0.00019 0.00018 0.00017 -0.00025 -0.00019 -0.00021 -0.00011 -0.00003 -0.00013 -0.00006 -0.00014 -0.00006 -0.00010 -0.00009 0.00002 0.00003 0.00003 0.00029 0.00027 0.00031 -0.00006 -0.00006 -0.00045 -0.00047 -0.00049 -0.00053 -0.00056 -0.00057 -0.00001 -0.00001 -0.00000 0.00002 0.00002 0.00002 0.00004 0.00004 0.00004 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00002 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00017 -0.00016 -0.00014 -0.00014 -0.00011 -0.00010 -0.00008 -0.00012 -0.00010 -0.00009 -0.00012 -0.00010 -0.00009 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00003 0.00003 0.00006 0.00007 0.00002 0.00004 0.00005 0.00002 0.00004 0.00005 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 3.69685 3.13777 3.04244 3.09715 2.61848 2.76458 2.79222 2.52449 2.30000 2.79272 1.92085 2.89004 2.88823 2.06226 2.06963 2.06448 2.06763 2.06663 2.06976 2.06542 2.65044 2.63151 2.64767 2.82245 2.86360 2.06530 2.05998 2.86544 2.87066 2.06105 2.62997 2.04510 2.62587 2.04765 2.63658 2.04876 2.04782 2.06514 2.06555 2.06534 2.06398 2.06367 2.06641 2.06396 2.06842 2.06314 2.00173 2.02333 2.03642 1.70722 1.84114 1.81449 2.14643 2.16940 2.07603 2.23191 1.98490 2.00913 1.93431 1.89896 1.86475 1.95755 1.90470 1.90100 1.92937 1.93517 1.92881 1.88832 1.88765 1.89315 1.92550 1.93224 1.93479 1.88434 1.89455 1.89107 2.08317 2.09153 2.10560 2.07085 2.16218 2.04911 1.97342 1.89052 1.80463 1.94948 1.94348 1.89536 1.84511 1.89168 1.87099 1.98499 1.93003 1.93495 2.09143 2.07637 2.11538 2.11033 2.07028 2.10253 2.16276 1.98083 2.13908 2.09917 2.08494 2.09901 2.08828 2.09404 2.10079 1.93563 1.90742 1.93571 1.88957 1.90183 1.89260 1.92298 1.93851 1.91039 1.90247 1.89842 1.89034 1.93892 1.89403 1.95005 1.89359 1.89744 1.88836 -1.41442 2.71697 0.85113 -0.73615 1.39982 -2.99537 0.11910 2.88231 -2.12601 0.63720 2.37038 -1.14959 -1.94425 1.27836 -1.26401 0.90635 2.91520 -2.70158 1.44737 -0.64215 0.12134 -3.05417 1.65074 -2.47229 -0.42245 -1.10807 1.05208 3.10192 1.05469 -1.03946 -3.13930 -1.07149 3.11755 1.01770 3.10358 1.00943 -1.09042 3.11585 -1.08256 1.01668 -1.02108 1.06370 -3.12024 1.08918 -3.10923 -1.00999 -3.06142 0.02969 -0.00151 3.08960 3.08740 -0.05095 0.02788 -3.11047 -0.02925 3.12206 -3.12364 0.02767 0.73765 -2.43734 -2.45384 0.65436 -0.95201 -3.03233 1.17025 -3.08983 1.11304 -0.96756 1.07095 -1.00937 -3.08997 1.03577 3.11761 -1.07995 3.10908 -1.09227 0.99337 -0.98376 1.09808 -3.09947 1.06782 -1.04205 -3.12854 -0.97865 -3.08853 1.10817 3.11680 1.00692 -1.07956 -0.02393 3.12995 3.11434 -0.01496 0.03333 -3.12134 -3.11816 0.01035 -0.00642 -3.13488 3.12279 -0.00568 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001660 0.000347 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.994033e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 2 3 4 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 18 18 19 20 20 20 21 21 21 22 22 22 2 3 4 7 11 13 14 17 17 8 24 9 10 23 25 26 27 28 29 30 12 15 16 17 22 31 32 20 21 33 18 34 19 35 19 36 37 38 39 40 41 42 43 44 45 46 1.9563 1.6605 1.61 1.6389 1.3856 1.4629 1.4776 1.3359 1.2171 1.4778 1.0165 1.5293 1.5284 1.0913 1.0952 1.0925 1.0941 1.0936 1.0953 1.093 1.4025 1.3925 1.4011 1.4936 1.5154 1.0929 1.0901 1.5163 1.5191 1.0907 1.3917 1.0822 1.3896 1.0836 1.3952 1.0842 1.0837 1.0928 1.093 1.0929 1.0922 1.092 1.0935 1.0922 1.0946 1.0918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 1 1 1 3 3 4 2 2 14 2 2 8 7 7 7 9 9 10 8 8 8 25 25 26 8 8 8 28 28 29 3 3 12 11 11 16 4 4 4 22 22 31 5 5 5 20 20 21 11 11 18 12 12 19 5 5 6 15 15 19 16 16 18 14 14 14 38 38 39 14 14 14 41 41 42 13 13 13 44 44 45 2 2 2 2 2 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 3 4 7 4 7 7 11 13 17 8 24 24 9 10 23 10 23 23 25 26 27 26 27 27 28 29 30 29 30 30 12 15 15 16 17 17 22 31 32 31 32 32 20 21 33 21 33 33 18 34 34 19 35 35 6 12 12 19 36 36 18 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 114.688 115.9289 116.6799 97.8159 105.4907 103.9623 122.9806 124.2982 118.947 127.8782 113.725 115.1153 110.8261 108.8035 106.8413 112.1608 109.1308 108.9198 110.5453 110.8761 110.5126 108.1928 108.154 108.4704 110.3232 110.709 110.8547 107.9652 108.5498 108.3503 119.3581 119.8346 120.642 118.651 123.8825 117.4064 113.068 108.3191 103.3981 111.6963 111.3539 108.5958 105.7159 108.3877 107.1991 113.7298 110.5826 110.8654 119.8299 118.9668 121.2031 120.9127 118.6188 120.4661 123.9169 113.4933 122.5601 120.2731 119.4584 120.2647 119.6499 119.979 120.3668 110.9031 109.287 110.9071 108.265 108.9666 108.4391 110.1774 111.0702 109.4562 109.0042 108.771 108.3092 111.0914 108.521 111.7283 108.4947 108.7153 108.1959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 1 4 7 1 3 7 1 1 3 3 4 4 2 2 2 2 2 17 17 17 14 14 2 2 2 24 24 24 7 7 7 10 10 10 23 23 23 7 7 7 9 9 9 23 23 23 3 3 15 15 3 3 12 12 11 11 17 17 11 11 16 16 4 4 4 31 31 31 32 32 32 5 5 5 21 21 21 33 33 33 5 5 5 20 20 20 33 33 33 11 11 34 34 12 12 35 35 15 15 36 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 3 3 3 4 4 4 7 7 7 7 7 7 11 11 13 13 13 14 14 14 17 17 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 18 18 18 18 19 19 19 19 19 19 19 11 11 11 13 13 13 8 24 8 24 8 24 12 15 22 31 32 20 21 33 6 12 9 10 23 9 10 23 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 16 17 16 17 18 34 18 34 19 35 19 35 5 6 5 6 44 45 46 44 45 46 44 45 46 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 19 36 19 36 18 37 18 37 16 37 16 -81.0509 155.6606 48.7565 -42.1645 80.2147 -171.6102 6.8298 165.1459 -121.8038 36.5123 135.8205 -65.8634 -111.3918 73.2497 -72.4232 51.9283 167.0268 -154.8057 82.9125 -36.8101 6.9556 -174.9878 94.6061 -141.6247 -24.1767 -63.4573 60.3119 177.7598 60.4298 -59.556 -179.8687 -61.3928 178.6213 58.3087 177.8197 57.8338 -62.4788 178.5246 -62.0262 58.2513 -58.5041 60.945 -178.7775 62.4052 -178.1457 -57.8682 -175.4063 1.6999 -0.0862 177.02 176.8949 -2.9195 1.597 -178.2174 -1.6765 178.8806 -178.9706 1.5865 42.2737 -139.6398 -140.5867 37.4998 -54.5399 -173.7342 67.0555 -177.0274 63.7782 -55.4321 61.3678 -57.8266 -177.0369 59.3441 178.625 -61.8764 178.1377 -62.5814 56.9172 -56.3642 62.9167 -177.5848 61.1797 -59.7085 -179.2558 -56.0739 -176.9622 63.4906 178.5784 57.6902 -61.8571 -1.371 179.3328 178.4392 -0.8571 1.91 -178.8391 -178.6574 0.5935 -0.3679 -179.6158 178.9227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 666 A 644 A 644 1012 666 92 92 2407.6615673754 46 46 46 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 -0.0603456846 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 1.956279 0.000000 3.049209 1.660465 0.000000 3.028765 1.609985 2.465013 0.000000 5.301948 3.395137 2.783220 3.474510 0.000000 6.933587 5.197513 3.981078 5.373152 2.253989 0.000000 3.064700 1.638942 2.626205 2.559593 2.980155 5.015037 0.000000 3.477878 2.800790 3.850643 3.876711 4.170027 6.070414 1.477846 0.000000 4.186387 3.630664 4.155842 4.960103 4.437880 5.897504 2.475889 1.529344 0.000000 4.755217 3.944937 5.052929 4.586096 4.670277 6.673601 2.444597 1.528382 2.537367 0.000000 3.783177 2.679932 1.385636 3.769597 2.937798 3.579983 3.092188 3.991251 3.764124 5.268096 0.000000 5.070056 3.679665 2.406807 4.513320 2.367727 2.380927 3.629804 4.500494 4.095745 5.527305 1.402549 0.000000 3.496609 2.717847 3.250760 1.462943 4.602947 6.212833 3.975108 5.226339 6.292331 5.962916 4.636081 5.480569 0.000000 6.340798 4.384615 3.976823 3.944508 1.477578 2.748296 3.951083 5.139131 5.620605 5.287503 4.356099 3.752372 4.911300 0.000000 3.755646 3.365061 2.403963 4.706320 4.293348 4.744532 3.862671 4.391311 3.877306 5.826689 1.392536 2.428411 5.445636 5.734192 0.000000 6.062557 4.901688 3.676018 5.878658 3.540786 2.894587 4.708166 5.281350 4.488262 6.291280 2.411345 1.401081 6.843687 4.832680 2.784245 0.000000 5.773284 4.035924 2.914941 4.372766 1.335886 1.217116 3.826457 4.899875 4.793721 5.604002 2.556088 1.493574 5.347297 2.424571 3.822651 2.473915 0.000000 5.013652 4.661341 3.673764 6.018696 5.020320 5.014579 4.870501 5.165575 4.266182 6.528476 2.409167 2.799856 6.812308 6.475409 1.391721 2.407421 4.291364 0.000000 6.042196 5.302915 4.172032 6.517847 4.720412 4.254871 5.231602 5.567751 4.555930 6.740962 2.787917 2.427804 7.420767 6.099017 2.416876 1.389554 3.767490 1.395219 0.000000 6.378606 4.498168 4.636318 3.974401 2.386685 4.115131 3.705237 4.674553 5.404813 4.417538 5.132380 4.712797 5.086778 1.516334 6.436746 5.784395 3.607032 7.235575 6.956448 0.000000 6.436744 4.564070 4.055789 3.713917 2.430423 3.304664 4.640114 6.011895 6.645485 6.297418 4.739118 4.374424 4.247866 1.519091 6.116831 5.573332 3.131467 7.012786 6.785985 2.541817 0.000000 4.175620 3.373076 3.136278 2.484707 4.670524 5.769554 4.763307 6.113974 6.925342 7.012375 4.412798 5.194456 1.515359 5.026257 5.205555 6.496474 5.083330 6.509103 7.070906 5.617344 4.118769 0.000000 2.887354 2.853211 4.147292 3.978762 5.008666 6.919826 2.075927 1.091300 2.150292 2.146745 4.421875 5.187984 5.156883 5.981960 4.601082 5.983603 5.717745 5.463127 6.097541 5.519061 6.684389 6.138466 0.000000 3.953374 2.249425 2.690708 2.837953 2.094634 4.183022 1.016472 2.119534 2.780613 2.718547 3.006613 3.147609 4.280878 3.053489 4.026164 4.244687 3.046351 4.910187 5.003483 2.881790 3.946362 4.905207 2.968477 0.000000 4.967350 4.037075 4.263405 5.221751 3.922860 5.193430 2.740603 2.171172 1.095201 2.804713 3.709589 3.650472 6.613451 5.067409 4.036845 3.920904 4.191761 4.256575 4.201503 4.919813 6.248187 7.137930 3.063817 2.628707 0.000000 3.733458 3.419966 3.706831 4.931592 4.558190 5.802191 2.737616 2.173281 1.092477 3.487156 3.147552 3.700538 6.136785 5.894364 2.952951 4.017316 4.690320 3.323819 3.842331 5.923517 6.773042 6.598764 2.483123 3.130051 1.772030 0.000000 4.847098 4.580413 5.209467 5.903214 5.477610 6.890419 3.425461 2.169966 1.094144 2.779588 4.784944 5.103148 7.216334 6.602556 4.720010 5.331607 5.825749 4.942023 5.242985 6.262729 7.679761 7.925016 2.508272 3.780005 1.772945 1.774274 0.000000 5.348509 4.833846 5.957268 5.585787 5.670264 7.574847 3.400499 2.166332 2.777730 1.093615 6.053781 6.324714 6.924201 6.318147 6.436587 6.937492 6.517902 7.011411 7.246035 5.422384 7.376442 7.999726 2.500708 3.733169 3.146959 3.774980 2.571321 0.000000 5.476303 4.337895 5.176245 4.862627 4.199495 6.093971 2.717350 2.172439 2.803428 1.095272 5.279664 5.256864 6.297254 4.688644 5.993475 5.960597 5.133199 6.590064 6.575098 3.770797 5.870925 7.233134 3.062731 2.567347 2.626070 3.807272 3.143136 1.770455 0.000000 4.754537 3.968043 5.272627 4.269268 4.935760 7.089136 2.688304 2.172536 3.487652 1.092970 5.747664 6.094595 5.547002 5.341071 6.398271 7.016453 6.027262 7.255477 7.536663 4.306515 6.178119 6.752112 2.479159 3.034107 3.807272 4.322569 3.778629 1.775130 1.774249 0.000000 3.027296 2.916785 3.718199 2.083203 5.446115 7.098583 4.278553 5.325922 6.424138 6.132289 5.055642 6.084750 1.092912 5.884058 5.629021 7.392581 6.158055 7.020500 7.800161 5.956575 5.319417 2.171471 5.029903 4.801073 6.911281 6.209505 7.257157 6.993144 6.638250 5.683904 0.000000 4.413264 3.538528 4.139143 2.016821 4.957859 6.623982 4.520777 5.758534 6.946266 6.251468 5.513468 6.205221 1.090095 4.949764 6.430158 7.597863 5.845301 7.776239 8.290585 4.957873 4.154622 2.165090 5.738211 4.725991 7.209582 6.925412 7.849931 7.231171 6.526048 5.685452 1.772738 0.000000 7.284716 5.336668 4.756651 5.011723 2.079860 2.419685 4.804576 5.873390 6.152472 5.957232 4.890552 4.003462 5.954095 1.090661 6.236740 4.838966 2.547136 6.785717 6.191036 2.156763 2.162731 5.940434 6.795457 3.836456 5.441412 6.440200 7.093780 6.924080 5.217765 6.117014 6.939037 5.993815 0.000000 3.078831 3.243620 2.619036 4.623385 4.981388 5.660679 4.039203 4.499945 4.172734 6.008783 2.137775 3.400212 5.190913 6.373277 1.082222 3.866070 4.690007 2.160713 3.404663 6.972643 6.619932 5.013053 4.450295 4.438335 4.583392 3.190417 4.932359 6.575955 6.356551 6.482325 5.172303 6.238187 6.996248 0.000000 7.053534 5.755578 4.543983 6.594518 3.791175 2.641394 5.403348 5.959802 5.142507 6.787440 3.388528 2.142778 7.587299 4.872591 3.867638 1.083570 2.634556 3.394017 2.152169 5.872496 5.711276 7.216993 6.766144 4.787221 4.395390 4.829306 5.931261 7.421817 6.298175 7.531975 8.224773 8.253781 4.635225 4.949252 0.000000 5.391171 5.391027 4.544724 6.820240 6.082278 6.075273 5.655860 5.776107 4.791799 7.175730 3.388628 3.883995 7.541789 7.544236 2.143913 3.392377 5.375376 1.084158 2.155635 8.259748 8.061932 7.242916 5.929489 5.814017 4.918945 3.771991 5.292602 7.543724 7.331680 7.926290 7.626107 8.549950 7.866652 2.485677 4.294654 0.000000 7.023606 6.359725 5.255599 7.593260 5.635740 4.933743 6.201637 6.404433 5.241917 7.513892 3.871567 3.407217 8.503915 6.960406 3.400079 2.147098 4.620910 2.156301 1.083660 7.817652 7.706978 8.128618 6.942298 5.951260 4.829251 4.563281 5.781681 7.924910 7.303368 8.377421 8.874620 9.371652 6.934937 4.304543 2.480465 2.489463 0.000000 6.596265 4.784032 4.971522 4.583835 2.627610 4.270431 3.657274 4.331334 4.892970 3.896752 5.234848 4.708486 5.845678 2.162407 6.449509 5.602961 3.731706 7.102997 6.735256 1.092827 3.486006 6.428021 5.286427 2.781816 4.287584 5.543331 5.650733 4.803230 3.058357 3.973935 6.627730 5.817165 2.484469 7.051167 5.621319 8.100325 7.515909 0.000000 7.309114 5.454419 5.610077 4.718042 3.347965 4.783090 4.726836 5.654705 6.439659 5.229400 6.163920 5.699487 5.663490 2.142170 7.491342 6.743282 4.478079 8.290285 7.964399 1.093040 2.805443 6.192064 6.465661 3.952926 5.941203 6.999528 7.252176 6.188195 4.553894 4.990906 6.568377 5.341285 2.501782 8.019346 6.740465 9.325256 8.801476 1.771370 0.000000 5.579145 3.789563 4.253198 3.123069 2.648907 4.702478 3.095039 4.120090 5.105414 3.899493 4.971869 4.857622 4.259725 2.162536 6.216338 6.053908 3.979305 7.168229 7.100564 1.092931 2.786566 5.016834 4.822236 2.503117 4.838432 5.609054 5.960270 4.951586 3.496272 3.597834 5.051233 4.102109 3.067745 6.596165 6.325006 8.144143 8.035096 1.779090 1.773399 0.000000 5.647170 3.867740 3.605111 2.775907 2.685102 4.003787 4.177339 5.604327 6.417281 5.961014 4.562495 4.528153 3.194863 2.155260 5.884142 5.852918 3.548515 6.944658 6.935321 2.769404 1.092211 3.226595 6.133565 3.686889 6.197287 6.510204 7.449932 7.054558 5.714329 5.721455 4.270339 3.064343 3.065381 6.221479 6.176088 7.945533 7.930023 3.766699 3.134025 2.566506 0.000000 6.671646 4.870167 4.000549 4.178915 2.686428 2.835361 5.143772 6.544011 7.008781 7.014530 4.546648 4.106248 4.551878 2.166330 5.881347 5.219151 2.906840 6.699291 6.423064 3.485748 1.092042 4.051526 7.200493 4.467535 6.588856 6.987419 8.077469 8.082415 6.602763 6.994851 5.614798 4.612748 2.501518 6.430570 5.327823 7.740429 7.310607 4.311111 3.807015 3.777286 1.778281 0.000000 7.369776 5.518630 5.127355 4.503461 3.382297 4.074479 5.523199 6.846534 7.551324 6.951241 5.830071 5.411660 4.906185 2.147083 7.209657 6.553451 4.088495 8.089002 7.808096 2.816029 1.093497 4.827485 7.526941 4.818165 7.120912 7.760467 8.552015 8.019952 6.465127 6.735339 5.985937 4.589637 2.504289 7.706226 6.590519 9.143800 8.696311 3.811403 2.637919 3.165493 1.776878 1.771598 0.000000 4.874082 3.679906 3.139450 2.723421 4.073074 4.970926 4.833115 6.275117 7.013794 7.082715 4.307563 4.806639 2.163421 4.255513 5.303964 6.113401 4.439406 6.513664 6.864472 5.028173 3.195523 1.092199 6.483728 4.744565 7.057872 6.749922 8.064140 8.123079 7.136780 6.869671 3.079578 2.528280 5.089059 5.331388 6.705180 7.352218 7.901422 5.898017 5.538522 4.600721 2.432620 3.018431 3.888044 0.000000 4.916417 4.373746 4.195796 3.406076 5.703231 6.689865 5.794459 7.111987 7.968240 7.979019 5.438175 6.226666 2.132631 5.932504 6.141037 7.497200 6.093083 7.432245 8.035837 6.505584 4.863280 1.094558 7.058549 5.968750 8.217019 7.623193 8.946618 8.953697 8.235695 7.641020 2.513301 2.468456 6.821598 5.862238 8.207658 8.107595 9.077420 7.377265 6.973622 5.890018 3.975965 4.752577 5.420077 1.774657 0.000000 3.718403 3.166915 2.663569 2.826609 4.742613 5.671836 4.689646 5.960069 6.585904 7.051530 3.805462 4.749666 2.170997 5.384349 4.390378 5.953446 4.935929 5.680123 6.357716 6.081179 4.661945 1.091769 5.936332 4.906150 6.846494 6.103128 7.574042 7.985003 7.318060 6.931725 2.508008 3.079284 6.246513 4.114336 6.764506 6.337183 7.397327 6.772680 6.785882 5.524656 3.887973 4.452645 5.506492 1.774847 1.770971 0.000000 C15H24NO4PS 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 0 0 0 321.20356099999975 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;7;3;4;5;6;2;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6921,2.7722,-.8168;1.2219,.9555,-.2642;.0407,.2351,-1.1823;2.3657,-.1596,-.4649;-.4807,-1.8596,.5745;-2.2453,-2.9157,-.3481;.7471,.7593,1.2921;.4956,1.8076,2.303;-.9875,2.1784,2.3443;1.0053,1.3177,3.6581;-1.311,.4785,-.9985;-2.1313,-.5421,-.4958;3.2193,-.2613,-1.6487;.1798,-3.1337,.9265;-1.8574,1.6938,-1.4029;-3.5107,-.313,-.4073;-1.6322,-1.8935,-.1018;-3.2259,1.9134,-1.2778;-4.0561,.9109,-.7755;1.0236,-2.8346,2.1503;.9863,-3.6025,-.2724;2.4834,-.7773,-2.8688;1.0747,2.6823,2.0023;.2912,-.1313,1.4715;-1.5948,1.3055,2.6066;-1.3236,2.5482,1.3728;-1.1676,2.9562,3.0925;.8549,2.0866,4.4211;.4648,.4187,3.9732;2.0709,1.0793,3.6099;3.6697,.7174,-1.8325;4.0031,-.9515,-1.3364;-.6073,-3.8488,1.1688;-1.2032,2.4517,-1.8138;-4.1461,-1.1083,-.0361;-3.6434,2.8659,-1.5845;-5.1228,1.078,-.6832;.4026,-2.4707,2.9726;1.5228,-3.7503,2.4773;1.7874,-2.0863,1.924;1.7544,-2.8668,-.5207;.3442,-3.7537,-1.1427;1.4727,-4.5527,-.0352;1.9936,-1.7305,-2.6583;3.2093,-.9302,-3.6737;1.7317,-.0667,-3.218; 0.2533951 0.2393544 0.1973018 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= 644 RedAO= T EigKep= 1.09D-06 NBF= 644 NBsUse= 643 1.00D-06 EigRej= 7.43D-07 NBFU= 643 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= 660 659 659 660 660 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1681.73703259203 -1681.73703259196 0.000000000068 -1681.73703259 2 1.676615273442e+03 -8.771837523626e+03 3.005884812612e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414677628 LenY= 1414233406 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= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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. 14220 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 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= 820000000 NMat= 138 IRICut= 345 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 5.07D-14 1.00D-09 XBig12= 2.52D+02 5.08D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 5.07D-14 1.00D-09 XBig12= 5.01D+01 1.14D+00. 138 vectors produced by pass 2 Test12= 5.07D-14 1.00D-09 XBig12= 4.41D-01 5.87D-02. 138 vectors produced by pass 3 Test12= 5.07D-14 1.00D-09 XBig12= 2.12D-03 5.26D-03. 138 vectors produced by pass 4 Test12= 5.07D-14 1.00D-09 XBig12= 8.11D-06 2.17D-04. 109 vectors produced by pass 5 Test12= 5.07D-14 1.00D-09 XBig12= 1.42D-08 8.52D-06. 37 vectors produced by pass 6 Test12= 5.07D-14 1.00D-09 XBig12= 1.92D-11 2.92D-07. 3 vectors produced by pass 7 Test12= 5.07D-14 1.00D-09 XBig12= 2.51D-14 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 839 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 325.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 349.319 -6.753 347.987 -2.130 -21.265 279.416 369.445 2.913 392.335 -5.920 -30.787 296.088 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT95389.800S 2024-09-17T19:57:22.000 -88.80631 -77.19413 -19.17583 -19.16417 -19.15408 -19.12367 -14.32031 -10.31984 -10.25756 -10.23529 -10.22850 -10.21132 -10.20344 -10.19133 -10.18901 -10.18449 -10.18283 -10.16021 -10.15778 -10.15778 -10.15523 -10.15271 -7.89435 -6.67502 -5.85881 -5.85093 -5.85091 -4.83769 -4.83663 -4.83520 -1.11858 -1.08838 -1.04524 -1.03189 -0.92050 -0.87390 -0.80673 -0.78799 -0.77347 -0.75795 -0.75625 -0.72430 -0.69477 -0.68535 -0.67061 -0.65479 -0.62877 -0.61468 -0.60154 -0.57867 -0.56599 -0.55036 -0.53111 -0.51710 -0.50075 -0.49538 -0.48281 -0.47644 -0.46791 -0.46433 -0.45763 -0.44857 -0.44320 -0.43837 -0.43310 -0.42079 -0.41971 -0.41191 -0.40164 -0.39497 -0.38758 -0.38568 -0.38416 -0.37995 -0.37671 -0.37475 -0.37067 -0.36278 -0.36122 -0.34967 -0.34413 -0.34042 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3.85098 3.85400 3.85869 3.86994 4.00242 4.00602 4.03105 4.03685 4.06236 4.11254 4.12934 4.17979 4.19107 4.21353 4.25708 4.30102 4.33002 4.35810 4.42997 4.83426 4.84294 5.08951 5.11220 5.13505 5.15733 5.18116 5.22735 5.26690 5.44028 5.50614 5.62763 5.71597 5.90101 7.27345 8.00562 13.99421 14.09140 14.11943 17.39191 17.41664 17.53001 23.62435 23.82700 23.83809 23.86449 23.87519 23.95000 23.96744 23.98102 23.99240 23.99495 24.00068 24.01563 24.05727 24.08869 24.18238 35.58925 49.92270 49.95883 49.98797 50.01768 163.40890 189.20653 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 44 45 46 S P O O O O N 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 H H H H H H -0.154466 -0.363379 -0.019254 -0.012951 -0.066002 -0.315216 -0.128228 -0.007076 -0.556803 -0.541995 -0.276955 1.112042 -0.226498 -0.065502 -0.165694 0.116304 -0.533413 -0.220765 -0.375493 -0.580456 -0.382150 -0.574299 0.170663 0.405415 0.153792 0.174361 0.160030 0.156332 0.158408 0.158849 0.199643 0.187364 0.190556 0.189299 0.169216 0.169052 0.166831 0.168290 0.169368 0.175874 0.165575 0.170811 0.167405 0.164447 0.168872 0.177795 -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 S P O O O O N C C C C C C C C C C C C C C C -0.154466 -0.363379 -0.019254 -0.012951 -0.066002 -0.315216 0.277187 0.163587 -0.068620 -0.068406 -0.276955 1.112042 0.160508 0.125055 0.023604 0.285521 -0.533413 -0.051713 -0.208662 -0.066924 0.121641 -0.063186 0.00000 -4.49326881e-02 -6.47609583e-01 1.11700993e+00 3.49319208e+02 -6.75261973e+00 3.47987383e+02 -2.13044451e+00 -2.12650622e+01 2.79415814e+02 -7.3060 -4.2595 -0.0018 -0.0014 -0.0005 6.4918 26.4443 34.1986 38.5294 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.1421 34.1648 38.3342 44.9744 48.2724 55.3064 65.8057 72.9815 85.5130 97.6217 110.9662 126.9308 144.8415 168.1925 180.6953 221.0260 229.7138 233.0509 249.7522 254.3229 265.6627 271.2629 283.4759 300.3977 321.5988 349.7599 356.8407 374.4760 396.6150 411.5084 426.9394 439.8421 446.4044 458.2704 468.0872 484.7282 519.4804 565.8054 578.5936 593.4883 596.7824 660.2444 708.8905 726.7960 744.6250 779.1716 796.8223 818.8855 826.1315 835.7990 855.6126 892.2339 893.7899 905.1691 912.9357 928.3431 943.7835 951.8489 955.7236 959.8467 979.3355 1009.4478 1024.1574 1057.4153 1059.8119 1099.7706 1110.5959 1123.0595 1147.2285 1151.5361 1155.8226 1164.8342 1177.4866 1182.9083 1184.4825 1203.4332 1224.0554 1269.2162 1309.7701 1317.1501 1328.8534 1342.2409 1350.5889 1365.8532 1379.1071 1396.1439 1402.6871 1406.5756 1416.7185 1417.4551 1418.6276 1449.3247 1472.7749 1473.7343 1474.8196 1475.7772 1477.6822 1479.7410 1482.2062 1483.4909 1491.7799 1494.5922 1498.0617 1500.6219 1509.1359 1610.8615 1636.8175 1701.5052 3017.9562 3022.3660 3032.1468 3034.1414 3036.9856 3057.2634 3070.1509 3081.1268 3084.7603 3096.3935 3098.8790 3099.6820 3103.1761 3103.2708 3105.3726 3106.4074 3109.8072 3119.5333 3126.7873 3176.0511 3186.8251 3197.5452 3208.8884 3521.3664 4.2756 4.5055 2.5778 3.6245 3.6326 3.8653 4.4701 2.9145 4.6214 3.9860 4.9394 4.2372 4.9857 3.8149 4.5016 3.4449 3.2621 1.1923 1.0668 1.8807 1.3674 2.2245 1.2014 2.3917 3.1683 2.6845 3.8458 7.3660 3.2383 3.9102 3.5058 3.0249 4.2838 2.7615 3.6493 3.1534 3.5030 2.9085 2.0129 4.6274 5.5446 6.4686 5.9685 4.9695 4.5355 1.8403 3.3235 1.1678 3.5256 2.6393 4.8081 6.1729 1.6088 2.9020 2.8600 3.0518 1.2815 1.3108 1.3582 1.2936 1.3882 1.3169 4.1649 2.7269 2.4883 2.8579 1.9507 1.9840 2.1088 2.0258 2.2516 2.0618 1.5876 1.1054 1.8262 1.9484 3.3189 2.2058 2.0273 1.0922 7.9734 1.2797 1.3009 1.3320 1.3008 1.2057 1.2754 1.3553 1.2564 1.2370 1.2661 1.2332 1.0949 1.8240 1.0740 1.0807 1.0522 1.0507 1.0536 1.0581 1.0738 1.0584 1.0676 1.0804 2.5016 6.3856 6.1485 12.3617 1.0361 1.0372 1.0348 1.0364 1.0355 1.0631 1.0896 1.1018 1.0891 1.0966 1.1030 1.1007 1.1008 1.1024 1.1025 1.1020 1.1024 1.1014 1.1060 1.0876 1.0912 1.0962 1.0948 1.0738 0.0017 0.0031 0.0022 0.0043 0.0050 0.0070 0.0114 0.0091 0.0199 0.0224 0.0358 0.0402 0.0616 0.0636 0.0866 0.0992 0.1014 0.0382 0.0392 0.0717 0.0569 0.0964 0.0569 0.1272 0.1931 0.1935 0.2885 0.6086 0.3001 0.3901 0.3765 0.3448 0.5030 0.3417 0.4711 0.4365 0.5570 0.5486 0.3970 0.9603 1.1635 1.6614 1.7672 1.5466 1.4817 0.6583 1.2433 0.4614 1.4177 1.0863 2.0739 2.8953 0.7572 1.4009 1.4044 1.5496 0.6725 0.6997 0.7309 0.7022 0.7845 0.7906 2.5739 1.7964 1.6467 2.0366 1.4176 1.4743 1.6353 1.5827 1.7722 1.6483 1.2969 0.9113 1.5096 1.6625 2.9298 2.0936 2.0491 1.1164 8.2956 1.3583 1.3981 1.4640 1.4576 1.3847 1.4785 1.5798 1.4858 1.4643 1.5012 1.5263 1.3993 2.3340 1.3764 1.3867 1.3537 1.3554 1.3638 1.3720 1.4079 1.3930 1.4116 1.4335 3.3567 9.7626 9.7055 21.0861 5.5598 5.5825 5.6056 5.6215 5.6269 5.8543 6.0513 6.1629 6.1060 6.1944 6.2410 6.2308 6.2455 6.2550 6.2640 6.2654 6.2813 6.3151 6.3706 6.4639 6.5292 6.6032 6.6421 7.8453 2.9923 1.2033 0.0245 1.1127 3.6683 3.8627 0.8985 1.4311 0.4389 2.9999 3.4541 0.9157 2.3359 11.1805 0.6210 8.4770 7.2360 0.4259 0.0705 2.9830 1.5989 3.0967 0.7414 14.8331 9.1238 11.6687 2.5874 1.4319 3.9813 31.0954 2.6275 3.3217 14.0639 16.2073 5.3985 5.5148 38.1686 83.8891 141.0771 54.4096 62.2894 30.8635 116.7687 114.0085 221.2659 175.8616 22.3735 8.5705 57.5429 155.8726 94.9603 261.7185 5.8381 73.6846 19.2273 280.2030 2.4192 2.4519 0.6062 2.1242 5.7348 0.6348 559.3053 82.4334 81.5129 210.9264 40.9435 137.9838 40.4990 74.4354 100.4717 34.1319 29.3405 4.8167 20.4284 30.6028 274.4862 245.2522 436.4912 7.7469 0.1557 26.0660 9.1357 2.5331 23.4975 0.3846 16.8693 30.4157 16.0656 7.0329 29.6519 122.0433 10.3490 102.8816 14.7397 6.6260 5.1380 6.3930 16.7247 0.0848 27.0394 16.9817 28.7923 16.2364 71.1877 14.0705 95.9811 768.2833 25.3778 32.0527 15.1643 23.4099 12.7093 37.0373 8.1502 3.5283 1.8046 93.4295 38.0719 31.1110 29.8616 12.2506 14.9049 39.7328 40.4030 50.6193 38.9424 1.8695 6.6352 11.1166 0.8426 265.6376 -0.01 0.00 0.02 0.01 -0.00 0.01 0.02 -0.01 -0.01 0.02 0.01 0.02 0.06 -0.00 -0.04 -0.11 0.05 0.25 0.00 -0.01 0.01 -0.07 -0.01 -0.01 -0.09 -0.08 -0.05 -0.08 0.03 0.01 0.02 -0.01 -0.01 0.01 0.02 0.04 0.04 0.03 0.03 0.03 -0.02 -0.04 0.03 -0.03 -0.08 0.02 0.05 0.05 -0.02 0.03 0.10 0.03 -0.00 -0.08 0.03 0.04 -0.01 0.18 0.01 -0.15 -0.13 -0.13 -0.10 0.06 0.04 0.01 -0.11 0.01 -0.01 0.02 -0.02 0.00 -0.06 -0.10 -0.04 -0.09 -0.11 -0.06 -0.14 -0.07 -0.07 -0.14 0.04 -0.01 -0.05 0.02 0.01 -0.07 0.08 0.04 0.04 0.03 0.05 0.03 0.03 0.04 0.02 0.04 0.09 0.04 -0.06 -0.12 0.01 0.08 0.10 0.04 -0.01 -0.13 0.03 0.06 -0.01 0.30 0.07 -0.10 0.18 0.00 -0.17 0.19 -0.04 -0.28 -0.10 -0.20 -0.22 -0.23 -0.12 -0.03 -0.18 -0.16 -0.11 0.06 0.04 -0.01 0.07 0.05 0.02 0.07 0.05 0.01 0.09 -0.07 -0.04 -0.02 -0.03 0.01 -0.03 0.02 -0.02 -0.07 -0.09 0.08 0.02 -0.01 -0.04 0.04 -0.02 -0.08 -0.08 0.05 -0.00 -0.06 0.09 -0.04 -0.05 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Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C15H24NO4PS)] 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 0 0 0 321.20356099999975 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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 Isofenphos CONF155 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 44 45 46 32 31 16 16 16 16 14 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 1 1 1 1 1 1 31.9720718 30.9737634 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 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 1 1 1 1 1 1 13.6000000 12.9400000 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 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 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 666 A 644 A 644 1012 666 92 92 2407.6615673754 46 46 46 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 -0.0603456846 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.956279 0.000000 3.049209 1.660465 0.000000 3.028765 1.609985 2.465013 0.000000 5.301948 3.395137 2.783220 3.474510 0.000000 6.933587 5.197513 3.981078 5.373152 2.253989 0.000000 3.064700 1.638942 2.626205 2.559593 2.980155 5.015037 0.000000 3.477878 2.800790 3.850643 3.876711 4.170027 6.070414 1.477846 0.000000 4.186387 3.630664 4.155842 4.960103 4.437880 5.897504 2.475889 1.529344 0.000000 4.755217 3.944937 5.052929 4.586096 4.670277 6.673601 2.444597 1.528382 2.537367 0.000000 3.783177 2.679932 1.385636 3.769597 2.937798 3.579983 3.092188 3.991251 3.764124 5.268096 0.000000 5.070056 3.679665 2.406807 4.513320 2.367727 2.380927 3.629804 4.500494 4.095745 5.527305 1.402549 0.000000 3.496609 2.717847 3.250760 1.462943 4.602947 6.212833 3.975108 5.226339 6.292331 5.962916 4.636081 5.480569 0.000000 6.340798 4.384615 3.976823 3.944508 1.477578 2.748296 3.951083 5.139131 5.620605 5.287503 4.356099 3.752372 4.911300 0.000000 3.755646 3.365061 2.403963 4.706320 4.293348 4.744532 3.862671 4.391311 3.877306 5.826689 1.392536 2.428411 5.445636 5.734192 0.000000 6.062557 4.901688 3.676018 5.878658 3.540786 2.894587 4.708166 5.281350 4.488262 6.291280 2.411345 1.401081 6.843687 4.832680 2.784245 0.000000 5.773284 4.035924 2.914941 4.372766 1.335886 1.217116 3.826457 4.899875 4.793721 5.604002 2.556088 1.493574 5.347297 2.424571 3.822651 2.473915 0.000000 5.013652 4.661341 3.673764 6.018696 5.020320 5.014579 4.870501 5.165575 4.266182 6.528476 2.409167 2.799856 6.812308 6.475409 1.391721 2.407421 4.291364 0.000000 6.042196 5.302915 4.172032 6.517847 4.720412 4.254871 5.231602 5.567751 4.555930 6.740962 2.787917 2.427804 7.420767 6.099017 2.416876 1.389554 3.767490 1.395219 0.000000 6.378606 4.498168 4.636318 3.974401 2.386685 4.115131 3.705237 4.674553 5.404813 4.417538 5.132380 4.712797 5.086778 1.516334 6.436746 5.784395 3.607032 7.235575 6.956448 0.000000 6.436744 4.564070 4.055789 3.713917 2.430423 3.304664 4.640114 6.011895 6.645485 6.297418 4.739118 4.374424 4.247866 1.519091 6.116831 5.573332 3.131467 7.012786 6.785985 2.541817 0.000000 4.175620 3.373076 3.136278 2.484707 4.670524 5.769554 4.763307 6.113974 6.925342 7.012375 4.412798 5.194456 1.515359 5.026257 5.205555 6.496474 5.083330 6.509103 7.070906 5.617344 4.118769 0.000000 2.887354 2.853211 4.147292 3.978762 5.008666 6.919826 2.075927 1.091300 2.150292 2.146745 4.421875 5.187984 5.156883 5.981960 4.601082 5.983603 5.717745 5.463127 6.097541 5.519061 6.684389 6.138466 0.000000 3.953374 2.249425 2.690708 2.837953 2.094634 4.183022 1.016472 2.119534 2.780613 2.718547 3.006613 3.147609 4.280878 3.053489 4.026164 4.244687 3.046351 4.910187 5.003483 2.881790 3.946362 4.905207 2.968477 0.000000 4.967350 4.037075 4.263405 5.221751 3.922860 5.193430 2.740603 2.171172 1.095201 2.804713 3.709589 3.650472 6.613451 5.067409 4.036845 3.920904 4.191761 4.256575 4.201503 4.919813 6.248187 7.137930 3.063817 2.628707 0.000000 3.733458 3.419966 3.706831 4.931592 4.558190 5.802191 2.737616 2.173281 1.092477 3.487156 3.147552 3.700538 6.136785 5.894364 2.952951 4.017316 4.690320 3.323819 3.842331 5.923517 6.773042 6.598764 2.483123 3.130051 1.772030 0.000000 4.847098 4.580413 5.209467 5.903214 5.477610 6.890419 3.425461 2.169966 1.094144 2.779588 4.784944 5.103148 7.216334 6.602556 4.720010 5.331607 5.825749 4.942023 5.242985 6.262729 7.679761 7.925016 2.508272 3.780005 1.772945 1.774274 0.000000 5.348509 4.833846 5.957268 5.585787 5.670264 7.574847 3.400499 2.166332 2.777730 1.093615 6.053781 6.324714 6.924201 6.318147 6.436587 6.937492 6.517902 7.011411 7.246035 5.422384 7.376442 7.999726 2.500708 3.733169 3.146959 3.774980 2.571321 0.000000 5.476303 4.337895 5.176245 4.862627 4.199495 6.093971 2.717350 2.172439 2.803428 1.095272 5.279664 5.256864 6.297254 4.688644 5.993475 5.960597 5.133199 6.590064 6.575098 3.770797 5.870925 7.233134 3.062731 2.567347 2.626070 3.807272 3.143136 1.770455 0.000000 4.754537 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4.373746 4.195796 3.406076 5.703231 6.689865 5.794459 7.111987 7.968240 7.979019 5.438175 6.226666 2.132631 5.932504 6.141037 7.497200 6.093083 7.432245 8.035837 6.505584 4.863280 1.094558 7.058549 5.968750 8.217019 7.623193 8.946618 8.953697 8.235695 7.641020 2.513301 2.468456 6.821598 5.862238 8.207658 8.107595 9.077420 7.377265 6.973622 5.890018 3.975965 4.752577 5.420077 1.774657 0.000000 3.718403 3.166915 2.663569 2.826609 4.742613 5.671836 4.689646 5.960069 6.585904 7.051530 3.805462 4.749666 2.170997 5.384349 4.390378 5.953446 4.935929 5.680123 6.357716 6.081179 4.661945 1.091769 5.936332 4.906150 6.846494 6.103128 7.574042 7.985003 7.318060 6.931725 2.508008 3.079284 6.246513 4.114336 6.764506 6.337183 7.397327 6.772680 6.785882 5.524656 3.887973 4.452645 5.506492 1.774847 1.770971 0.000000 C15H24NO4PS 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 0 0 0 321.20356099999975 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;7;3;4;5;6;2;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6921,2.7722,-.8168;1.2219,.9555,-.2642;.0407,.2351,-1.1823;2.3657,-.1596,-.4649;-.4807,-1.8596,.5745;-2.2453,-2.9157,-.3481;.7471,.7593,1.2921;.4956,1.8076,2.303;-.9875,2.1784,2.3443;1.0053,1.3177,3.6581;-1.311,.4785,-.9985;-2.1313,-.5421,-.4958;3.2193,-.2613,-1.6487;.1798,-3.1337,.9265;-1.8574,1.6938,-1.4029;-3.5107,-.313,-.4073;-1.6322,-1.8935,-.1018;-3.2259,1.9134,-1.2778;-4.0561,.9109,-.7755;1.0236,-2.8346,2.1503;.9863,-3.6025,-.2724;2.4834,-.7773,-2.8688;1.0747,2.6823,2.0023;.2912,-.1313,1.4715;-1.5948,1.3055,2.6066;-1.3236,2.5482,1.3728;-1.1676,2.9562,3.0925;.8549,2.0866,4.4211;.4648,.4187,3.9732;2.0709,1.0793,3.6099;3.6697,.7174,-1.8325;4.0031,-.9515,-1.3364;-.6073,-3.8488,1.1688;-1.2032,2.4517,-1.8138;-4.1461,-1.1083,-.0361;-3.6434,2.8659,-1.5845;-5.1228,1.078,-.6832;.4026,-2.4707,2.9726;1.5228,-3.7503,2.4773;1.7874,-2.0863,1.924;1.7544,-2.8668,-.5207;.3442,-3.7537,-1.1427;1.4727,-4.5527,-.0352;1.9936,-1.7305,-2.6583;3.2093,-.9302,-3.6737;1.7317,-.0667,-3.218; 0.2533951 0.2393544 0.1973018 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= 644 RedAO= T EigKep= 1.09D-06 NBF= 644 NBsUse= 643 1.00D-06 EigRej= 7.43D-07 NBFU= 643 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= 660 659 659 660 660 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1681.73703259203 -1681.73703259199 0.000000000041 -1681.73703259 2 1.676615273439e+03 -8.771837523611e+03 3.005884812601e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414677628 LenY= 1414233406 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. PT1218.800S 2024-09-17T19:59:57.000 -88.80631 -77.19413 -19.17583 -19.16417 -19.15408 -19.12367 -14.32031 -10.31984 -10.25756 -10.23529 -10.22850 -10.21132 -10.20344 -10.19133 -10.18901 -10.18449 -10.18283 -10.16021 -10.15778 -10.15778 -10.15523 -10.15271 -7.89435 -6.67502 -5.85881 -5.85093 -5.85091 -4.83769 -4.83663 -4.83520 -1.11858 -1.08838 -1.04524 -1.03189 -0.92050 -0.87390 -0.80673 -0.78799 -0.77347 -0.75795 -0.75625 -0.72430 -0.69477 -0.68535 -0.67061 -0.65479 -0.62877 -0.61468 -0.60154 -0.57867 -0.56599 -0.55036 -0.53111 -0.51710 -0.50075 -0.49538 -0.48281 -0.47644 -0.46791 -0.46433 -0.45763 -0.44857 -0.44320 -0.43837 -0.43310 -0.42079 -0.41971 -0.41191 -0.40164 -0.39497 -0.38758 -0.38568 -0.38416 -0.37995 -0.37671 -0.37475 -0.37067 -0.36278 -0.36122 -0.34967 -0.34413 -0.34042 -0.33680 -0.32484 -0.32170 -0.31316 -0.30122 -0.27422 -0.26975 -0.25996 -0.24836 -0.24252 -0.05563 -0.02582 -0.00028 0.01068 0.01268 0.01611 0.01951 0.02616 0.02856 0.03059 0.03388 0.03636 0.03971 0.04493 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2.48797 2.48969 2.50133 2.50569 2.51797 2.52411 2.53585 2.54246 2.54449 2.55328 2.56205 2.57150 2.57817 2.59073 2.59678 2.60311 2.61197 2.61671 2.61987 2.62610 2.63709 2.64391 2.66370 2.67456 2.69248 2.69514 2.70267 2.71587 2.72154 2.73421 2.74323 2.74834 2.74945 2.75940 2.76960 2.77234 2.77659 2.79202 2.80039 2.80234 2.81616 2.83236 2.84757 2.84872 2.85251 2.85583 2.86237 2.86915 2.87879 2.89052 2.91580 2.92092 2.92497 2.93012 2.94211 2.96145 2.97284 2.97394 2.98785 2.99824 3.00111 3.02283 3.04635 3.05719 3.07937 3.10269 3.11079 3.11947 3.13970 3.17484 3.18446 3.20521 3.21444 3.24069 3.25498 3.26923 3.30478 3.31010 3.34504 3.35166 3.37313 3.37895 3.41313 3.43482 3.44260 3.55001 3.57010 3.59075 3.63303 3.64033 3.71604 3.78645 3.80262 3.80504 3.80761 3.81849 3.82016 3.82835 3.84774 3.85098 3.85400 3.85869 3.86994 4.00242 4.00602 4.03105 4.03685 4.06236 4.11254 4.12934 4.17979 4.19107 4.21353 4.25708 4.30102 4.33002 4.35810 4.42997 4.83426 4.84294 5.08951 5.11220 5.13505 5.15733 5.18116 5.22735 5.26690 5.44028 5.50614 5.62763 5.71597 5.90101 7.27345 8.00562 13.99421 14.09140 14.11943 17.39191 17.41664 17.53001 23.62435 23.82700 23.83809 23.86449 23.87519 23.95000 23.96744 23.98102 23.99240 23.99495 24.00068 24.01563 24.05727 24.08869 24.18238 35.58925 49.92270 49.95883 49.98797 50.01768 163.40890 189.20653 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 44 45 46 S P O O O O N 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 H H H H H H -0.154466 -0.363379 -0.019254 -0.012951 -0.066002 -0.315216 -0.128228 -0.007076 -0.556803 -0.541995 -0.276955 1.112042 -0.226498 -0.065502 -0.165694 0.116304 -0.533413 -0.220765 -0.375493 -0.580456 -0.382150 -0.574299 0.170663 0.405415 0.153792 0.174361 0.160030 0.156332 0.158408 0.158849 0.199643 0.187364 0.190556 0.189299 0.169216 0.169052 0.166831 0.168290 0.169368 0.175874 0.165575 0.170811 0.167405 0.164447 0.168872 0.177795 -0.00000 -0.1142 -1.6461 2.8392 3.2838 -141.4581 -154.9181 -141.1394 -23.7500 -4.3164 -1.8327 4.3804 -9.0796 4.6991 -23.7500 -4.3164 -1.8327 -14.9776 -42.1603 17.6501 13.9420 9.3137 -20.0859 21.4171 -6.1664 29.2128 24.9500 -3325.1837 -3526.0799 -2365.1465 -171.4287 -72.5586 -239.5577 -58.8994 -56.5178 34.5530 -1269.8420 -997.9158 -932.8404 -35.1096 30.5423 -20.6417 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON35 ALCAMI 2024-09-17T00:00:00.000 0 Wavefunction Isofenphos CONF155 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1681.7370326 RMSD=2.519e-10 Dipole=-0.3521206,-1.2395652,0.0928308 Quadrupole=-10.8209684,5.063345,5.7576234,-4.761558,-15.5518794,2.3789797 PG=C01 [X(C15H24N1O4P1S1)] 0 2.7305114154 1.5240031022 1.2485649813 0 1.5521415738 0.3200904105 0.2540472234 0 0.2280174359 1.0532610236 -0.4288150824 0 2.1680664539 -0.3158414925 -1.0906748352 0 -1.1657746148 -1.289359841 -0.990763945 0 -3.157654814 -0.565263725 -1.757943232 0 0.9638274925 -0.9738588983 1.069958721 0 1.1001067483 -1.27714121 2.5099157883 0 -0.1143748201 -0.7710015333 3.2894983788 0 1.3074688429 -2.7819269985 2.6789501786 0 -0.9233776144 1.3462142076 0.2842460398 0 -2.1044761175 0.6446230509 0.001546306 0 2.9675179101 0.4287757661 -2.0636218322 0 -1.0827426526 -2.3486566066 -2.0175218016 0 -0.9226020355 2.394285661 1.20114354 0 -3.2823667859 1.0186129054 0.6616470268 0 -2.2020620406 -0.4466367021 -1.0135361754 0 -2.0961140903 2.7300420293 1.8697414651 0 -3.279128788 2.0397260096 1.6040794359 0 -0.2498021783 -3.4549803728 -1.3998428363 0 -0.4713671015 -1.7517249824 -3.2735194961 0 2.1473475959 1.4034545621 -2.8843748778 0 1.9924937315 -0.75546728 2.859825558 0 0.1839580326 -1.4306164164 0.6047802016 0 -1.0299773319 -1.2522374815 2.929569402 0 -0.2286821524 0.3092962506 3.1737588414 0 -0.0071108657 -0.9960609733 4.3548592959 0 1.437635303 -3.0310546999 3.7358254401 0 0.4401648904 -3.3367879713 2.3054087847 0 2.1920843935 -3.1167427182 2.1312842826 0 3.7774832423 0.9319244498 -1.529530402 0 3.3971125007 -0.3537156709 -2.6892920938 0 -2.0996034074 -2.6945177163 -2.2070335857 0 -0.0024114055 2.936024371 1.3771345588 0 -4.1983071551 0.4883507017 0.4292702283 0 -2.0861384814 3.5399936194 2.5903509313 0 -4.1951300106 2.3040076648 2.1192657942 0 -0.7145327654 -3.8277853056 -0.4837021518 0 -0.1712447693 -4.2851876223 -2.1064693962 0 0.7581447713 -3.1014542595 -1.1684110867 0 0.5366161036 -1.3865018409 -3.0649386586 0 -1.0778510622 -0.9257542846 -3.6510185894 0 -0.4138739839 -2.5188610339 -4.0506501626 0 1.3100122268 0.8993839553 -3.3719010906 0 2.7910104541 1.8344727465 -3.6576659935 0 1.7570091053 2.2188534378 -2.2722301462 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C15H24NO4PS)] 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 0 0 0 321.20356099999975 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;7;3;4;5;6;2;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7305,1.524,1.2486;1.5521,.3201,.254;.228,1.0533,-.4288;2.1681,-.3158,-1.0907;-1.1658,-1.2894,-.9908;-3.1577,-.5653,-1.7579;.9638,-.9739,1.07;1.1001,-1.2771,2.5099;-.1144,-.771,3.2895;1.3075,-2.7819,2.6789;-.9234,1.3462,.2842;-2.1045,.6446,.0015;2.9675,.4288,-2.0636;-1.0827,-2.3487,-2.0175;-.9226,2.3943,1.2011;-3.2824,1.0186,.6616;-2.2021,-.4466,-1.0135;-2.0961,2.73,1.8697;-3.2791,2.0397,1.6041;-.2498,-3.455,-1.3998;-.4714,-1.7517,-3.2735;2.1473,1.4035,-2.8844;1.9925,-.7555,2.8598;.184,-1.4306,.6048;-1.03,-1.2522,2.9296;-.2287,.3093,3.1738;-.0071,-.9961,4.3549;1.4376,-3.0311,3.7358;.4402,-3.3368,2.3054;2.1921,-3.1167,2.1313;3.7775,.9319,-1.5295;3.3971,-.3537,-2.6893;-2.0996,-2.6945,-2.207;-.0024,2.936,1.3771;-4.1983,.4884,.4293;-2.0861,3.54,2.5904;-4.1951,2.304,2.1193;-.7145,-3.8278,-.4837;-.1712,-4.2852,-2.1065;.7581,-3.1015,-1.1684;.5366,-1.3865,-3.0649;-1.0779,-.9258,-3.651;-.4139,-2.5189,-4.0507;1.31,.8994,-3.3719;2.791,1.8345,-3.6577;1.757,2.2189,-2.2722; 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 Isofenphos CONF155 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 44 45 46 32 31 16 16 16 16 14 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 1 1 1 1 1 1 31.9720718 30.9737634 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 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 1 1 1 1 1 1 13.6000000 12.9400000 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 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 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 666 A 644 A 644 1012 666 92 92 2407.6615673754 46 46 46 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 -0.0603456846 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.956279 0.000000 3.049209 1.660465 0.000000 3.028765 1.609985 2.465013 0.000000 5.301948 3.395137 2.783220 3.474510 0.000000 6.933587 5.197513 3.981078 5.373152 2.253989 0.000000 3.064700 1.638942 2.626205 2.559593 2.980155 5.015037 0.000000 3.477878 2.800790 3.850643 3.876711 4.170027 6.070414 1.477846 0.000000 4.186387 3.630664 4.155842 4.960103 4.437880 5.897504 2.475889 1.529344 0.000000 4.755217 3.944937 5.052929 4.586096 4.670277 6.673601 2.444597 1.528382 2.537367 0.000000 3.783177 2.679932 1.385636 3.769597 2.937798 3.579983 3.092188 3.991251 3.764124 5.268096 0.000000 5.070056 3.679665 2.406807 4.513320 2.367727 2.380927 3.629804 4.500494 4.095745 5.527305 1.402549 0.000000 3.496609 2.717847 3.250760 1.462943 4.602947 6.212833 3.975108 5.226339 6.292331 5.962916 4.636081 5.480569 0.000000 6.340798 4.384615 3.976823 3.944508 1.477578 2.748296 3.951083 5.139131 5.620605 5.287503 4.356099 3.752372 4.911300 0.000000 3.755646 3.365061 2.403963 4.706320 4.293348 4.744532 3.862671 4.391311 3.877306 5.826689 1.392536 2.428411 5.445636 5.734192 0.000000 6.062557 4.901688 3.676018 5.878658 3.540786 2.894587 4.708166 5.281350 4.488262 6.291280 2.411345 1.401081 6.843687 4.832680 2.784245 0.000000 5.773284 4.035924 2.914941 4.372766 1.335886 1.217116 3.826457 4.899875 4.793721 5.604002 2.556088 1.493574 5.347297 2.424571 3.822651 2.473915 0.000000 5.013652 4.661341 3.673764 6.018696 5.020320 5.014579 4.870501 5.165575 4.266182 6.528476 2.409167 2.799856 6.812308 6.475409 1.391721 2.407421 4.291364 0.000000 6.042196 5.302915 4.172032 6.517847 4.720412 4.254871 5.231602 5.567751 4.555930 6.740962 2.787917 2.427804 7.420767 6.099017 2.416876 1.389554 3.767490 1.395219 0.000000 6.378606 4.498168 4.636318 3.974401 2.386685 4.115131 3.705237 4.674553 5.404813 4.417538 5.132380 4.712797 5.086778 1.516334 6.436746 5.784395 3.607032 7.235575 6.956448 0.000000 6.436744 4.564070 4.055789 3.713917 2.430423 3.304664 4.640114 6.011895 6.645485 6.297418 4.739118 4.374424 4.247866 1.519091 6.116831 5.573332 3.131467 7.012786 6.785985 2.541817 0.000000 4.175620 3.373076 3.136278 2.484707 4.670524 5.769554 4.763307 6.113974 6.925342 7.012375 4.412798 5.194456 1.515359 5.026257 5.205555 6.496474 5.083330 6.509103 7.070906 5.617344 4.118769 0.000000 2.887354 2.853211 4.147292 3.978762 5.008666 6.919826 2.075927 1.091300 2.150292 2.146745 4.421875 5.187984 5.156883 5.981960 4.601082 5.983603 5.717745 5.463127 6.097541 5.519061 6.684389 6.138466 0.000000 3.953374 2.249425 2.690708 2.837953 2.094634 4.183022 1.016472 2.119534 2.780613 2.718547 3.006613 3.147609 4.280878 3.053489 4.026164 4.244687 3.046351 4.910187 5.003483 2.881790 3.946362 4.905207 2.968477 0.000000 4.967350 4.037075 4.263405 5.221751 3.922860 5.193430 2.740603 2.171172 1.095201 2.804713 3.709589 3.650472 6.613451 5.067409 4.036845 3.920904 4.191761 4.256575 4.201503 4.919813 6.248187 7.137930 3.063817 2.628707 0.000000 3.733458 3.419966 3.706831 4.931592 4.558190 5.802191 2.737616 2.173281 1.092477 3.487156 3.147552 3.700538 6.136785 5.894364 2.952951 4.017316 4.690320 3.323819 3.842331 5.923517 6.773042 6.598764 2.483123 3.130051 1.772030 0.000000 4.847098 4.580413 5.209467 5.903214 5.477610 6.890419 3.425461 2.169966 1.094144 2.779588 4.784944 5.103148 7.216334 6.602556 4.720010 5.331607 5.825749 4.942023 5.242985 6.262729 7.679761 7.925016 2.508272 3.780005 1.772945 1.774274 0.000000 5.348509 4.833846 5.957268 5.585787 5.670264 7.574847 3.400499 2.166332 2.777730 1.093615 6.053781 6.324714 6.924201 6.318147 6.436587 6.937492 6.517902 7.011411 7.246035 5.422384 7.376442 7.999726 2.500708 3.733169 3.146959 3.774980 2.571321 0.000000 5.476303 4.337895 5.176245 4.862627 4.199495 6.093971 2.717350 2.172439 2.803428 1.095272 5.279664 5.256864 6.297254 4.688644 5.993475 5.960597 5.133199 6.590064 6.575098 3.770797 5.870925 7.233134 3.062731 2.567347 2.626070 3.807272 3.143136 1.770455 0.000000 4.754537 3.968043 5.272627 4.269268 4.935760 7.089136 2.688304 2.172536 3.487652 1.092970 5.747664 6.094595 5.547002 5.341071 6.398271 7.016453 6.027262 7.255477 7.536663 4.306515 6.178119 6.752112 2.479159 3.034107 3.807272 4.322569 3.778629 1.775130 1.774249 0.000000 3.027296 2.916785 3.718199 2.083203 5.446115 7.098583 4.278553 5.325922 6.424138 6.132289 5.055642 6.084750 1.092912 5.884058 5.629021 7.392581 6.158055 7.020500 7.800161 5.956575 5.319417 2.171471 5.029903 4.801073 6.911281 6.209505 7.257157 6.993144 6.638250 5.683904 0.000000 4.413264 3.538528 4.139143 2.016821 4.957859 6.623982 4.520777 5.758534 6.946266 6.251468 5.513468 6.205221 1.090095 4.949764 6.430158 7.597863 5.845301 7.776239 8.290585 4.957873 4.154622 2.165090 5.738211 4.725991 7.209582 6.925412 7.849931 7.231171 6.526048 5.685452 1.772738 0.000000 7.284716 5.336668 4.756651 5.011723 2.079860 2.419685 4.804576 5.873390 6.152472 5.957232 4.890552 4.003462 5.954095 1.090661 6.236740 4.838966 2.547136 6.785717 6.191036 2.156763 2.162731 5.940434 6.795457 3.836456 5.441412 6.440200 7.093780 6.924080 5.217765 6.117014 6.939037 5.993815 0.000000 3.078831 3.243620 2.619036 4.623385 4.981388 5.660679 4.039203 4.499945 4.172734 6.008783 2.137775 3.400212 5.190913 6.373277 1.082222 3.866070 4.690007 2.160713 3.404663 6.972643 6.619932 5.013053 4.450295 4.438335 4.583392 3.190417 4.932359 6.575955 6.356551 6.482325 5.172303 6.238187 6.996248 0.000000 7.053534 5.755578 4.543983 6.594518 3.791175 2.641394 5.403348 5.959802 5.142507 6.787440 3.388528 2.142778 7.587299 4.872591 3.867638 1.083570 2.634556 3.394017 2.152169 5.872496 5.711276 7.216993 6.766144 4.787221 4.395390 4.829306 5.931261 7.421817 6.298175 7.531975 8.224773 8.253781 4.635225 4.949252 0.000000 5.391171 5.391027 4.544724 6.820240 6.082278 6.075273 5.655860 5.776107 4.791799 7.175730 3.388628 3.883995 7.541789 7.544236 2.143913 3.392377 5.375376 1.084158 2.155635 8.259748 8.061932 7.242916 5.929489 5.814017 4.918945 3.771991 5.292602 7.543724 7.331680 7.926290 7.626107 8.549950 7.866652 2.485677 4.294654 0.000000 7.023606 6.359725 5.255599 7.593260 5.635740 4.933743 6.201637 6.404433 5.241917 7.513892 3.871567 3.407217 8.503915 6.960406 3.400079 2.147098 4.620910 2.156301 1.083660 7.817652 7.706978 8.128618 6.942298 5.951260 4.829251 4.563281 5.781681 7.924910 7.303368 8.377421 8.874620 9.371652 6.934937 4.304543 2.480465 2.489463 0.000000 6.596265 4.784032 4.971522 4.583835 2.627610 4.270431 3.657274 4.331334 4.892970 3.896752 5.234848 4.708486 5.845678 2.162407 6.449509 5.602961 3.731706 7.102997 6.735256 1.092827 3.486006 6.428021 5.286427 2.781816 4.287584 5.543331 5.650733 4.803230 3.058357 3.973935 6.627730 5.817165 2.484469 7.051167 5.621319 8.100325 7.515909 0.000000 7.309114 5.454419 5.610077 4.718042 3.347965 4.783090 4.726836 5.654705 6.439659 5.229400 6.163920 5.699487 5.663490 2.142170 7.491342 6.743282 4.478079 8.290285 7.964399 1.093040 2.805443 6.192064 6.465661 3.952926 5.941203 6.999528 7.252176 6.188195 4.553894 4.990906 6.568377 5.341285 2.501782 8.019346 6.740465 9.325256 8.801476 1.771370 0.000000 5.579145 3.789563 4.253198 3.123069 2.648907 4.702478 3.095039 4.120090 5.105414 3.899493 4.971869 4.857622 4.259725 2.162536 6.216338 6.053908 3.979305 7.168229 7.100564 1.092931 2.786566 5.016834 4.822236 2.503117 4.838432 5.609054 5.960270 4.951586 3.496272 3.597834 5.051233 4.102109 3.067745 6.596165 6.325006 8.144143 8.035096 1.779090 1.773399 0.000000 5.647170 3.867740 3.605111 2.775907 2.685102 4.003787 4.177339 5.604327 6.417281 5.961014 4.562495 4.528153 3.194863 2.155260 5.884142 5.852918 3.548515 6.944658 6.935321 2.769404 1.092211 3.226595 6.133565 3.686889 6.197287 6.510204 7.449932 7.054558 5.714329 5.721455 4.270339 3.064343 3.065381 6.221479 6.176088 7.945533 7.930023 3.766699 3.134025 2.566506 0.000000 6.671646 4.870167 4.000549 4.178915 2.686428 2.835361 5.143772 6.544011 7.008781 7.014530 4.546648 4.106248 4.551878 2.166330 5.881347 5.219151 2.906840 6.699291 6.423064 3.485748 1.092042 4.051526 7.200493 4.467535 6.588856 6.987419 8.077469 8.082415 6.602763 6.994851 5.614798 4.612748 2.501518 6.430570 5.327823 7.740429 7.310607 4.311111 3.807015 3.777286 1.778281 0.000000 7.369776 5.518630 5.127355 4.503461 3.382297 4.074479 5.523199 6.846534 7.551324 6.951241 5.830071 5.411660 4.906185 2.147083 7.209657 6.553451 4.088495 8.089002 7.808096 2.816029 1.093497 4.827485 7.526941 4.818165 7.120912 7.760467 8.552015 8.019952 6.465127 6.735339 5.985937 4.589637 2.504289 7.706226 6.590519 9.143800 8.696311 3.811403 2.637919 3.165493 1.776878 1.771598 0.000000 4.874082 3.679906 3.139450 2.723421 4.073074 4.970926 4.833115 6.275117 7.013794 7.082715 4.307563 4.806639 2.163421 4.255513 5.303964 6.113401 4.439406 6.513664 6.864472 5.028173 3.195523 1.092199 6.483728 4.744565 7.057872 6.749922 8.064140 8.123079 7.136780 6.869671 3.079578 2.528280 5.089059 5.331388 6.705180 7.352218 7.901422 5.898017 5.538522 4.600721 2.432620 3.018431 3.888044 0.000000 4.916417 4.373746 4.195796 3.406076 5.703231 6.689865 5.794459 7.111987 7.968240 7.979019 5.438175 6.226666 2.132631 5.932504 6.141037 7.497200 6.093083 7.432245 8.035837 6.505584 4.863280 1.094558 7.058549 5.968750 8.217019 7.623193 8.946618 8.953697 8.235695 7.641020 2.513301 2.468456 6.821598 5.862238 8.207658 8.107595 9.077420 7.377265 6.973622 5.890018 3.975965 4.752577 5.420077 1.774657 0.000000 3.718403 3.166915 2.663569 2.826609 4.742613 5.671836 4.689646 5.960069 6.585904 7.051530 3.805462 4.749666 2.170997 5.384349 4.390378 5.953446 4.935929 5.680123 6.357716 6.081179 4.661945 1.091769 5.936332 4.906150 6.846494 6.103128 7.574042 7.985003 7.318060 6.931725 2.508008 3.079284 6.246513 4.114336 6.764506 6.337183 7.397327 6.772680 6.785882 5.524656 3.887973 4.452645 5.506492 1.774847 1.770971 0.000000 C15H24NO4PS 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 0 0 0 321.20356099999975 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;7;3;4;5;6;2;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6921,2.7722,-.8168;1.2219,.9555,-.2642;.0407,.2351,-1.1823;2.3657,-.1596,-.4649;-.4807,-1.8596,.5745;-2.2453,-2.9157,-.3481;.7471,.7593,1.2921;.4956,1.8076,2.303;-.9875,2.1784,2.3443;1.0053,1.3177,3.6581;-1.311,.4785,-.9985;-2.1313,-.5421,-.4958;3.2193,-.2613,-1.6487;.1798,-3.1337,.9265;-1.8574,1.6938,-1.4029;-3.5107,-.313,-.4073;-1.6322,-1.8935,-.1018;-3.2259,1.9134,-1.2778;-4.0561,.9109,-.7755;1.0236,-2.8346,2.1503;.9863,-3.6025,-.2724;2.4834,-.7773,-2.8688;1.0747,2.6823,2.0023;.2912,-.1313,1.4715;-1.5948,1.3055,2.6066;-1.3236,2.5482,1.3728;-1.1676,2.9562,3.0925;.8549,2.0866,4.4211;.4648,.4187,3.9732;2.0709,1.0793,3.6099;3.6697,.7174,-1.8325;4.0031,-.9515,-1.3364;-.6073,-3.8488,1.1688;-1.2032,2.4517,-1.8138;-4.1461,-1.1083,-.0361;-3.6434,2.8659,-1.5845;-5.1228,1.078,-.6832;.4026,-2.4707,2.9726;1.5228,-3.7503,2.4773;1.7874,-2.0863,1.924;1.7544,-2.8668,-.5207;.3442,-3.7537,-1.1427;1.4727,-4.5527,-.0352;1.9936,-1.7305,-2.6583;3.2093,-.9302,-3.6737;1.7317,-.0667,-3.218; 0.2533951 0.2393544 0.1973018 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= 644 RedAO= T EigKep= 1.09D-06 NBF= 644 NBsUse= 643 1.00D-06 EigRej= 7.43D-07 NBFU= 643 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= 660 659 659 660 660 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1681.73703259202 -1681.73703259200 0.000000000018 -1681.73703259 2 1.676615273439e+03 -8.771837523610e+03 3.005884812600e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414677628 LenY= 1414233406 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 4.4705 277.34 0.0069 0.000 92 93 0.70031 -1681.57274626 2 Singlet-A 4.6498 266.64 0.0126 0.000 90 93 0.11095 91 93 0.68944 3 Singlet-A 4.7958 258.53 0.0390 0.000 89 93 0.14326 89 94 0.19437 90 93 0.62815 91 93 -0.13747 4 Singlet-A 5.0413 245.94 0.1018 0.000 87 93 -0.34281 89 93 0.55494 90 93 -0.14623 90 94 -0.12950 5 Singlet-A 5.2122 237.87 0.0250 0.000 92 94 0.69675 6 Singlet-A 5.2585 235.78 0.0028 0.000 87 93 -0.15601 88 93 0.65561 89 93 -0.18409 7 Singlet-A 5.3793 230.48 0.0034 0.000 91 94 0.69510 8 Singlet-A 5.5459 223.56 0.0715 0.000 86 93 -0.10168 87 93 0.52732 88 93 0.21204 89 93 0.22438 90 93 -0.12032 90 94 -0.28033 9 Singlet-A 5.7757 214.67 0.0584 0.000 92 95 0.63464 92 96 0.23340 92 100 0.10060 10 Singlet-A 5.9142 209.64 0.2015 0.000 87 93 -0.12198 88 94 -0.16051 89 93 -0.18103 89 94 0.27180 90 94 -0.35802 91 95 0.38369 91 96 0.16216 PT36620S 2024-09-17T21:16:35.000 -88.80631 -77.19413 -19.17583 -19.16417 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0.07606 0.08117 0.08296 0.08425 0.08670 0.08930 0.09566 0.09635 0.09933 0.10159 0.10450 0.10938 0.11134 0.11625 0.11898 0.12324 0.12618 0.12658 0.12876 0.13059 0.13271 0.13311 0.13812 0.14184 0.14352 0.14817 0.15037 0.15397 0.15562 0.15954 0.16590 0.16684 0.16978 0.17331 0.17420 0.17834 0.18055 0.18616 0.19059 0.19124 0.19158 0.19563 0.19964 0.20131 0.20205 0.20295 0.21044 0.21303 0.21483 0.21572 0.21918 0.22075 0.22279 0.22931 0.23211 0.23377 0.23829 0.23982 0.24393 0.24464 0.24566 0.24940 0.25099 0.25278 0.25583 0.25690 0.26190 0.26296 0.26782 0.27057 0.27398 0.27624 0.27815 0.28470 0.28853 0.29155 0.29360 0.29866 0.30260 0.30558 0.30948 0.31228 0.31418 0.31663 0.32277 0.32570 0.33083 0.33330 0.33675 0.33959 0.34397 0.34633 0.34942 0.35338 0.35967 0.36411 0.36704 0.37155 0.37375 0.38161 0.38443 0.38914 0.39105 0.39626 0.39955 0.40248 0.40767 0.41717 0.41971 0.42440 0.43306 0.43630 0.43987 0.44856 0.45548 0.45793 0.46613 0.47748 0.48066 0.48377 0.49924 0.50590 0.50824 0.52070 0.53437 0.53597 0.54741 0.55006 0.55254 0.55591 0.56187 0.56619 0.56752 0.57623 0.58066 0.58709 0.59010 0.59287 0.60210 0.60844 0.61091 0.62084 0.62641 0.62865 0.63419 0.64039 0.64822 0.65040 0.65713 0.66220 0.66498 0.67855 0.68264 0.68678 0.69166 0.69319 0.69955 0.70174 0.70459 0.71022 0.71461 0.71497 0.71867 0.72332 0.72616 0.73365 0.73596 0.74075 0.74205 0.74632 0.75286 0.75880 0.76572 0.77476 0.77722 0.77830 0.78574 0.78752 0.80193 0.80864 0.81442 0.82116 0.82634 0.82942 0.83718 0.83932 0.84394 0.85874 0.86141 0.86842 0.87982 0.88611 0.89683 0.90360 0.90620 0.91713 0.92214 0.93847 0.94224 0.94929 0.95582 0.96759 0.97513 0.98575 0.99708 0.99989 1.00358 1.02021 1.02770 1.03014 1.04984 1.05261 1.06203 1.06644 1.07307 1.08654 1.09703 1.11279 1.11940 1.12439 1.13886 1.14617 1.15539 1.16637 1.17691 1.17987 1.18927 1.20006 1.20538 1.22306 1.22738 1.24035 1.24327 1.26139 1.27288 1.27838 1.29951 1.30973 1.31227 1.32474 1.33415 1.34471 1.35836 1.36481 1.37753 1.39547 1.41991 1.43526 1.44904 1.45099 1.45838 1.47393 1.48002 1.48500 1.49020 1.49383 1.50040 1.50920 1.52004 1.52363 1.52965 1.53249 1.54337 1.54679 1.55123 1.55653 1.56564 1.56733 1.57865 1.58647 1.59407 1.59878 1.60235 1.61256 1.61438 1.61817 1.62332 1.63105 1.64102 1.64694 1.65178 1.65403 1.66152 1.66569 1.66898 1.67561 1.68328 1.68545 1.69246 1.69592 1.70803 1.71300 1.71932 1.73260 1.74591 1.75390 1.75727 1.76203 1.77142 1.78064 1.78832 1.79919 1.80510 1.81217 1.81919 1.82220 1.83518 1.83911 1.84540 1.84834 1.86843 1.87961 1.88542 1.90106 1.90428 1.91856 1.92404 1.92951 1.93769 1.94882 1.95007 1.96635 1.96771 1.97585 1.98151 1.99172 2.00314 2.01576 2.01891 2.03080 2.04066 2.04904 2.06191 2.07715 2.08587 2.09029 2.09744 2.10343 2.10849 2.12673 2.14084 2.15370 2.15877 2.16131 2.18143 2.19206 2.20674 2.24040 2.25373 2.26984 2.27658 2.29461 2.31046 2.31307 2.33611 2.33874 2.34337 2.35176 2.38547 2.39253 2.39913 2.41227 2.43690 2.45015 2.46809 2.47799 2.48797 2.48969 2.50133 2.50569 2.51797 2.52411 2.53585 2.54246 2.54449 2.55328 2.56205 2.57150 2.57817 2.59073 2.59678 2.60311 2.61197 2.61671 2.61987 2.62610 2.63709 2.64391 2.66370 2.67456 2.69248 2.69514 2.70267 2.71587 2.72154 2.73421 2.74323 2.74834 2.74945 2.75940 2.76960 2.77234 2.77659 2.79202 2.80039 2.80234 2.81616 2.83236 2.84757 2.84872 2.85251 2.85583 2.86237 2.86915 2.87879 2.89052 2.91580 2.92092 2.92497 2.93012 2.94211 2.96145 2.97284 2.97394 2.98785 2.99824 3.00111 3.02283 3.04635 3.05719 3.07937 3.10269 3.11079 3.11947 3.13970 3.17484 3.18446 3.20521 3.21444 3.24069 3.25498 3.26923 3.30478 3.31010 3.34504 3.35166 3.37313 3.37895 3.41313 3.43482 3.44260 3.55001 3.57010 3.59075 3.63303 3.64033 3.71604 3.78645 3.80262 3.80504 3.80761 3.81849 3.82016 3.82835 3.84774 3.85098 3.85400 3.85869 3.86994 4.00242 4.00602 4.03105 4.03685 4.06236 4.11254 4.12934 4.17979 4.19107 4.21353 4.25708 4.30102 4.33002 4.35810 4.42997 4.83426 4.84294 5.08951 5.11220 5.13505 5.15733 5.18116 5.22735 5.26690 5.44028 5.50614 5.62763 5.71597 5.90101 7.27345 8.00562 13.99421 14.09140 14.11943 17.39191 17.41664 17.53001 23.62435 23.82700 23.83809 23.86449 23.87519 23.95000 23.96744 23.98102 23.99240 23.99495 24.00068 24.01563 24.05727 24.08869 24.18238 35.58925 49.92270 49.95883 49.98797 50.01768 163.40890 189.20653 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 44 45 46 S P O O O O N 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 H H H H H H -0.154466 -0.363379 -0.019254 -0.012951 -0.066002 -0.315216 -0.128228 -0.007076 -0.556803 -0.541995 -0.276955 1.112042 -0.226498 -0.065502 -0.165694 0.116304 -0.533413 -0.220765 -0.375493 -0.580456 -0.382150 -0.574299 0.170663 0.405415 0.153792 0.174361 0.160030 0.156332 0.158408 0.158849 0.199643 0.187364 0.190556 0.189299 0.169216 0.169052 0.166831 0.168290 0.169368 0.175874 0.165575 0.170811 0.167405 0.164447 0.168872 0.177795 -0.00000 -0.1142 -1.6461 2.8392 3.2838 -141.4581 -154.9181 -141.1394 -23.7500 -4.3164 -1.8327 4.3804 -9.0796 4.6991 -23.7500 -4.3164 -1.8327 -14.9776 -42.1603 17.6501 13.9420 9.3137 -20.0859 21.4171 -6.1664 29.2128 24.9500 -3325.1837 -3526.0799 -2365.1465 -171.4287 -72.5586 -239.5577 -58.8994 -56.5178 34.5530 -1269.8420 -997.9158 -932.8404 -35.1096 30.5423 -20.6417 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON35 ALCAMI 2024-09-17T00:00:00.000 0 Electronic spectrum Isofenphos CONF155 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1681.7370326 RMSD=9.389e-10 PG=C01 [X(C15H24N1O4P1S1)] 0 2.7305114154 1.5240031022 1.2485649813 0 1.5521415738 0.3200904105 0.2540472234 0 0.2280174359 1.0532610236 -0.4288150824 0 2.1680664539 -0.3158414925 -1.0906748352 0 -1.1657746148 -1.289359841 -0.990763945 0 -3.157654814 -0.565263725 -1.757943232 0 0.9638274925 -0.9738588983 1.069958721 0 1.1001067483 -1.27714121 2.5099157883 0 -0.1143748201 -0.7710015333 3.2894983788 0 1.3074688429 -2.7819269985 2.6789501786 0 -0.9233776144 1.3462142076 0.2842460398 0 -2.1044761175 0.6446230509 0.001546306 0 2.9675179101 0.4287757661 -2.0636218322 0 -1.0827426526 -2.3486566066 -2.0175218016 0 -0.9226020355 2.394285661 1.20114354 0 -3.2823667859 1.0186129054 0.6616470268 0 -2.2020620406 -0.4466367021 -1.0135361754 0 -2.0961140903 2.7300420293 1.8697414651 0 -3.279128788 2.0397260096 1.6040794359 0 -0.2498021783 -3.4549803728 -1.3998428363 0 -0.4713671015 -1.7517249824 -3.2735194961 0 2.1473475959 1.4034545621 -2.8843748778 0 1.9924937315 -0.75546728 2.859825558 0 0.1839580326 -1.4306164164 0.6047802016 0 -1.0299773319 -1.2522374815 2.929569402 0 -0.2286821524 0.3092962506 3.1737588414 0 -0.0071108657 -0.9960609733 4.3548592959 0 1.437635303 -3.0310546999 3.7358254401 0 0.4401648904 -3.3367879713 2.3054087847 0 2.1920843935 -3.1167427182 2.1312842826 0 3.7774832423 0.9319244498 -1.529530402 0 3.3971125007 -0.3537156709 -2.6892920938 0 -2.0996034074 -2.6945177163 -2.2070335857 0 -0.0024114055 2.936024371 1.3771345588 0 -4.1983071551 0.4883507017 0.4292702283 0 -2.0861384814 3.5399936194 2.5903509313 0 -4.1951300106 2.3040076648 2.1192657942 0 -0.7145327654 -3.8277853056 -0.4837021518 0 -0.1712447693 -4.2851876223 -2.1064693962 0 0.7581447713 -3.1014542595 -1.1684110867 0 0.5366161036 -1.3865018409 -3.0649386586 0 -1.0778510622 -0.9257542846 -3.6510185894 0 -0.4138739839 -2.5188610339 -4.0506501626 0 1.3100122268 0.8993839553 -3.3719010906 0 2.7910104541 1.8344727465 -3.6576659935 0 1.7570091053 2.2188534378 -2.2722301462 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C15H24NO4PS)] 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 0 0 0 321.20356099999975 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;7;3;4;5;6;2;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7305,1.524,1.2486;1.5521,.3201,.254;.228,1.0533,-.4288;2.1681,-.3158,-1.0907;-1.1658,-1.2894,-.9908;-3.1577,-.5653,-1.7579;.9638,-.9739,1.07;1.1001,-1.2771,2.5099;-.1144,-.771,3.2895;1.3075,-2.7819,2.6789;-.9234,1.3462,.2842;-2.1045,.6446,.0015;2.9675,.4288,-2.0636;-1.0827,-2.3487,-2.0175;-.9226,2.3943,1.2011;-3.2824,1.0186,.6616;-2.2021,-.4466,-1.0135;-2.0961,2.73,1.8697;-3.2791,2.0397,1.6041;-.2498,-3.455,-1.3998;-.4714,-1.7517,-3.2735;2.1473,1.4035,-2.8844;1.9925,-.7555,2.8598;.184,-1.4306,.6048;-1.03,-1.2522,2.9296;-.2287,.3093,3.1738;-.0071,-.9961,4.3549;1.4376,-3.0311,3.7358;.4402,-3.3368,2.3054;2.1921,-3.1167,2.1313;3.7775,.9319,-1.5295;3.3971,-.3537,-2.6893;-2.0996,-2.6945,-2.207;-.0024,2.936,1.3771;-4.1983,.4884,.4293;-2.0861,3.54,2.5904;-4.1951,2.304,2.1193;-.7145,-3.8278,-.4837;-.1712,-4.2852,-2.1065;.7581,-3.1015,-1.1684;.5366,-1.3865,-3.0649;-1.0779,-.9258,-3.651;-.4139,-2.5189,-4.0507;1.31,.8994,-3.3719;2.791,1.8345,-3.6577;1.757,2.2189,-2.2722; 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 Isofenphos CONF155 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 44 45 46 32 31 16 16 16 16 14 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 1 1 1 1 1 1 31.9720718 30.9737634 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 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 1 1 1 1 1 1 13.6000000 12.9400000 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 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 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 1222 A 1090 A 1090 1568 1222 92 92 2407.6615673754 46 46 46 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 -0.0603456846 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.956279 0.000000 3.049209 1.660465 0.000000 3.028765 1.609985 2.465013 0.000000 5.301948 3.395137 2.783220 3.474510 0.000000 6.933587 5.197513 3.981078 5.373152 2.253989 0.000000 3.064700 1.638942 2.626205 2.559593 2.980155 5.015037 0.000000 3.477878 2.800790 3.850643 3.876711 4.170027 6.070414 1.477846 0.000000 4.186387 3.630664 4.155842 4.960103 4.437880 5.897504 2.475889 1.529344 0.000000 4.755217 3.944937 5.052929 4.586096 4.670277 6.673601 2.444597 1.528382 2.537367 0.000000 3.783177 2.679932 1.385636 3.769597 2.937798 3.579983 3.092188 3.991251 3.764124 5.268096 0.000000 5.070056 3.679665 2.406807 4.513320 2.367727 2.380927 3.629804 4.500494 4.095745 5.527305 1.402549 0.000000 3.496609 2.717847 3.250760 1.462943 4.602947 6.212833 3.975108 5.226339 6.292331 5.962916 4.636081 5.480569 0.000000 6.340798 4.384615 3.976823 3.944508 1.477578 2.748296 3.951083 5.139131 5.620605 5.287503 4.356099 3.752372 4.911300 0.000000 3.755646 3.365061 2.403963 4.706320 4.293348 4.744532 3.862671 4.391311 3.877306 5.826689 1.392536 2.428411 5.445636 5.734192 0.000000 6.062557 4.901688 3.676018 5.878658 3.540786 2.894587 4.708166 5.281350 4.488262 6.291280 2.411345 1.401081 6.843687 4.832680 2.784245 0.000000 5.773284 4.035924 2.914941 4.372766 1.335886 1.217116 3.826457 4.899875 4.793721 5.604002 2.556088 1.493574 5.347297 2.424571 3.822651 2.473915 0.000000 5.013652 4.661341 3.673764 6.018696 5.020320 5.014579 4.870501 5.165575 4.266182 6.528476 2.409167 2.799856 6.812308 6.475409 1.391721 2.407421 4.291364 0.000000 6.042196 5.302915 4.172032 6.517847 4.720412 4.254871 5.231602 5.567751 4.555930 6.740962 2.787917 2.427804 7.420767 6.099017 2.416876 1.389554 3.767490 1.395219 0.000000 6.378606 4.498168 4.636318 3.974401 2.386685 4.115131 3.705237 4.674553 5.404813 4.417538 5.132380 4.712797 5.086778 1.516334 6.436746 5.784395 3.607032 7.235575 6.956448 0.000000 6.436744 4.564070 4.055789 3.713917 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3.968043 5.272627 4.269268 4.935760 7.089136 2.688304 2.172536 3.487652 1.092970 5.747664 6.094595 5.547002 5.341071 6.398271 7.016453 6.027262 7.255477 7.536663 4.306515 6.178119 6.752112 2.479159 3.034107 3.807272 4.322569 3.778629 1.775130 1.774249 0.000000 3.027296 2.916785 3.718199 2.083203 5.446115 7.098583 4.278553 5.325922 6.424138 6.132289 5.055642 6.084750 1.092912 5.884058 5.629021 7.392581 6.158055 7.020500 7.800161 5.956575 5.319417 2.171471 5.029903 4.801073 6.911281 6.209505 7.257157 6.993144 6.638250 5.683904 0.000000 4.413264 3.538528 4.139143 2.016821 4.957859 6.623982 4.520777 5.758534 6.946266 6.251468 5.513468 6.205221 1.090095 4.949764 6.430158 7.597863 5.845301 7.776239 8.290585 4.957873 4.154622 2.165090 5.738211 4.725991 7.209582 6.925412 7.849931 7.231171 6.526048 5.685452 1.772738 0.000000 7.284716 5.336668 4.756651 5.011723 2.079860 2.419685 4.804576 5.873390 6.152472 5.957232 4.890552 4.003462 5.954095 1.090661 6.236740 4.838966 2.547136 6.785717 6.191036 2.156763 2.162731 5.940434 6.795457 3.836456 5.441412 6.440200 7.093780 6.924080 5.217765 6.117014 6.939037 5.993815 0.000000 3.078831 3.243620 2.619036 4.623385 4.981388 5.660679 4.039203 4.499945 4.172734 6.008783 2.137775 3.400212 5.190913 6.373277 1.082222 3.866070 4.690007 2.160713 3.404663 6.972643 6.619932 5.013053 4.450295 4.438335 4.583392 3.190417 4.932359 6.575955 6.356551 6.482325 5.172303 6.238187 6.996248 0.000000 7.053534 5.755578 4.543983 6.594518 3.791175 2.641394 5.403348 5.959802 5.142507 6.787440 3.388528 2.142778 7.587299 4.872591 3.867638 1.083570 2.634556 3.394017 2.152169 5.872496 5.711276 7.216993 6.766144 4.787221 4.395390 4.829306 5.931261 7.421817 6.298175 7.531975 8.224773 8.253781 4.635225 4.949252 0.000000 5.391171 5.391027 4.544724 6.820240 6.082278 6.075273 5.655860 5.776107 4.791799 7.175730 3.388628 3.883995 7.541789 7.544236 2.143913 3.392377 5.375376 1.084158 2.155635 8.259748 8.061932 7.242916 5.929489 5.814017 4.918945 3.771991 5.292602 7.543724 7.331680 7.926290 7.626107 8.549950 7.866652 2.485677 4.294654 0.000000 7.023606 6.359725 5.255599 7.593260 5.635740 4.933743 6.201637 6.404433 5.241917 7.513892 3.871567 3.407217 8.503915 6.960406 3.400079 2.147098 4.620910 2.156301 1.083660 7.817652 7.706978 8.128618 6.942298 5.951260 4.829251 4.563281 5.781681 7.924910 7.303368 8.377421 8.874620 9.371652 6.934937 4.304543 2.480465 2.489463 0.000000 6.596265 4.784032 4.971522 4.583835 2.627610 4.270431 3.657274 4.331334 4.892970 3.896752 5.234848 4.708486 5.845678 2.162407 6.449509 5.602961 3.731706 7.102997 6.735256 1.092827 3.486006 6.428021 5.286427 2.781816 4.287584 5.543331 5.650733 4.803230 3.058357 3.973935 6.627730 5.817165 2.484469 7.051167 5.621319 8.100325 7.515909 0.000000 7.309114 5.454419 5.610077 4.718042 3.347965 4.783090 4.726836 5.654705 6.439659 5.229400 6.163920 5.699487 5.663490 2.142170 7.491342 6.743282 4.478079 8.290285 7.964399 1.093040 2.805443 6.192064 6.465661 3.952926 5.941203 6.999528 7.252176 6.188195 4.553894 4.990906 6.568377 5.341285 2.501782 8.019346 6.740465 9.325256 8.801476 1.771370 0.000000 5.579145 3.789563 4.253198 3.123069 2.648907 4.702478 3.095039 4.120090 5.105414 3.899493 4.971869 4.857622 4.259725 2.162536 6.216338 6.053908 3.979305 7.168229 7.100564 1.092931 2.786566 5.016834 4.822236 2.503117 4.838432 5.609054 5.960270 4.951586 3.496272 3.597834 5.051233 4.102109 3.067745 6.596165 6.325006 8.144143 8.035096 1.779090 1.773399 0.000000 5.647170 3.867740 3.605111 2.775907 2.685102 4.003787 4.177339 5.604327 6.417281 5.961014 4.562495 4.528153 3.194863 2.155260 5.884142 5.852918 3.548515 6.944658 6.935321 2.769404 1.092211 3.226595 6.133565 3.686889 6.197287 6.510204 7.449932 7.054558 5.714329 5.721455 4.270339 3.064343 3.065381 6.221479 6.176088 7.945533 7.930023 3.766699 3.134025 2.566506 0.000000 6.671646 4.870167 4.000549 4.178915 2.686428 2.835361 5.143772 6.544011 7.008781 7.014530 4.546648 4.106248 4.551878 2.166330 5.881347 5.219151 2.906840 6.699291 6.423064 3.485748 1.092042 4.051526 7.200493 4.467535 6.588856 6.987419 8.077469 8.082415 6.602763 6.994851 5.614798 4.612748 2.501518 6.430570 5.327823 7.740429 7.310607 4.311111 3.807015 3.777286 1.778281 0.000000 7.369776 5.518630 5.127355 4.503461 3.382297 4.074479 5.523199 6.846534 7.551324 6.951241 5.830071 5.411660 4.906185 2.147083 7.209657 6.553451 4.088495 8.089002 7.808096 2.816029 1.093497 4.827485 7.526941 4.818165 7.120912 7.760467 8.552015 8.019952 6.465127 6.735339 5.985937 4.589637 2.504289 7.706226 6.590519 9.143800 8.696311 3.811403 2.637919 3.165493 1.776878 1.771598 0.000000 4.874082 3.679906 3.139450 2.723421 4.073074 4.970926 4.833115 6.275117 7.013794 7.082715 4.307563 4.806639 2.163421 4.255513 5.303964 6.113401 4.439406 6.513664 6.864472 5.028173 3.195523 1.092199 6.483728 4.744565 7.057872 6.749922 8.064140 8.123079 7.136780 6.869671 3.079578 2.528280 5.089059 5.331388 6.705180 7.352218 7.901422 5.898017 5.538522 4.600721 2.432620 3.018431 3.888044 0.000000 4.916417 4.373746 4.195796 3.406076 5.703231 6.689865 5.794459 7.111987 7.968240 7.979019 5.438175 6.226666 2.132631 5.932504 6.141037 7.497200 6.093083 7.432245 8.035837 6.505584 4.863280 1.094558 7.058549 5.968750 8.217019 7.623193 8.946618 8.953697 8.235695 7.641020 2.513301 2.468456 6.821598 5.862238 8.207658 8.107595 9.077420 7.377265 6.973622 5.890018 3.975965 4.752577 5.420077 1.774657 0.000000 3.718403 3.166915 2.663569 2.826609 4.742613 5.671836 4.689646 5.960069 6.585904 7.051530 3.805462 4.749666 2.170997 5.384349 4.390378 5.953446 4.935929 5.680123 6.357716 6.081179 4.661945 1.091769 5.936332 4.906150 6.846494 6.103128 7.574042 7.985003 7.318060 6.931725 2.508008 3.079284 6.246513 4.114336 6.764506 6.337183 7.397327 6.772680 6.785882 5.524656 3.887973 4.452645 5.506492 1.774847 1.770971 0.000000 C15H24NO4PS 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 0 0 0 321.20356099999975 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;7;3;4;5;6;2;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6921,2.7722,-.8168;1.2219,.9555,-.2642;.0407,.2351,-1.1823;2.3657,-.1596,-.4649;-.4807,-1.8596,.5745;-2.2453,-2.9157,-.3481;.7471,.7593,1.2921;.4956,1.8076,2.303;-.9875,2.1784,2.3443;1.0053,1.3177,3.6581;-1.311,.4785,-.9985;-2.1313,-.5421,-.4958;3.2193,-.2613,-1.6487;.1798,-3.1337,.9265;-1.8574,1.6938,-1.4029;-3.5107,-.313,-.4073;-1.6322,-1.8935,-.1018;-3.2259,1.9134,-1.2778;-4.0561,.9109,-.7755;1.0236,-2.8346,2.1503;.9863,-3.6025,-.2724;2.4834,-.7773,-2.8688;1.0747,2.6823,2.0023;.2912,-.1313,1.4715;-1.5948,1.3055,2.6066;-1.3236,2.5482,1.3728;-1.1676,2.9562,3.0925;.8549,2.0866,4.4211;.4648,.4187,3.9732;2.0709,1.0793,3.6099;3.6697,.7174,-1.8325;4.0031,-.9515,-1.3364;-.6073,-3.8488,1.1688;-1.2032,2.4517,-1.8138;-4.1461,-1.1083,-.0361;-3.6434,2.8659,-1.5845;-5.1228,1.078,-.6832;.4026,-2.4707,2.9726;1.5228,-3.7503,2.4773;1.7874,-2.0863,1.924;1.7544,-2.8668,-.5207;.3442,-3.7537,-1.1427;1.4727,-4.5527,-.0352;1.9936,-1.7305,-2.6583;3.2093,-.9302,-3.6737;1.7317,-.0667,-3.218; 0.2533951 0.2393544 0.1973018 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= 1090 RedAO= T EigKep= 1.03D-06 NBF= 1090 NBsUse= 1088 1.00D-06 EigRej= 5.93D-07 NBFU= 1088 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= 1207 1206 1206 1207 1207 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1681.74353787615 -1681.83242537097 -0.088887494826 -1681.83047076698 0.001954603999 -1681.83424416292 -0.003773395944 -1681.83427755898 -0.000033396057 -1681.83428804979 -0.000010490812 -1681.83428915224 -0.000001102450 -1681.83428924081 -0.000000088572 -1681.83428925822 -0.000000017403 -1681.83428925861 -0.000000000396 -1681.83428925863 -0.000000000022 -1681.83428925876 -0.000000000126 -1681.83428926 12 1.676281295918e+03 -8.772133070513e+03 3.006417080357e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412569852 LenY= 1411075346 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. PT39552.300S 2024-09-17T22:39:23.000 -88.80341 -77.17981 -19.17476 -19.16255 -19.15246 -19.12173 -14.31760 -10.31600 -10.25493 -10.23354 -10.22627 -10.20919 -10.20114 -10.18949 -10.18716 -10.18220 -10.18082 -10.15893 -10.15654 -10.15640 -10.15381 -10.15127 -7.89092 -6.65712 -5.85442 -5.84813 -5.84811 -4.82027 -4.81897 -4.81760 -1.11456 -1.08181 -1.03986 -1.02805 -0.91606 -0.87122 -0.80497 -0.78399 -0.77145 -0.75546 -0.75447 -0.71764 -0.69420 -0.68469 -0.66813 -0.65119 -0.62603 -0.61255 -0.59950 -0.57567 -0.56412 -0.54718 -0.52844 -0.51365 -0.49871 -0.49383 -0.48093 -0.47461 -0.46640 -0.46294 -0.45634 -0.44735 -0.44167 -0.43720 -0.43180 -0.41927 -0.41865 -0.41014 -0.40087 -0.39428 -0.38678 -0.38485 -0.38370 -0.37911 -0.37563 -0.37334 -0.36899 -0.36191 -0.36064 -0.34921 -0.34333 -0.33934 -0.33587 -0.32346 -0.32055 -0.31235 -0.29993 -0.27336 -0.26901 -0.25895 -0.24741 -0.24183 -0.05477 -0.02502 -0.00081 0.01013 0.01152 0.01540 0.02030 0.02537 0.02714 0.02922 0.03282 0.03550 0.03884 0.04385 0.04563 0.04712 0.05151 0.05770 0.05824 0.05961 0.06376 0.06810 0.07072 0.07454 0.07932 0.08066 0.08269 0.08475 0.08856 0.09395 0.09467 0.09789 0.10001 0.10221 0.10768 0.10925 0.11370 0.11640 0.12158 0.12330 0.12513 0.12675 0.12803 0.12979 0.13005 0.13518 0.13938 0.14109 0.14568 0.14799 0.15003 0.15198 0.15683 0.16109 0.16379 0.16551 0.16960 0.17077 0.17404 0.17651 0.18105 0.18473 0.18613 0.18768 0.18980 0.19223 0.19406 0.19537 0.19906 0.20495 0.20525 0.20609 0.20766 0.21211 0.21318 0.21466 0.22314 0.22478 0.22551 0.22980 0.23268 0.23552 0.23627 0.23765 0.24209 0.24303 0.24501 0.24720 0.25058 0.25234 0.25460 0.25736 0.26233 0.26430 0.26635 0.26995 0.27437 0.27555 0.27919 0.28346 0.28488 0.28645 0.28843 0.29198 0.29586 0.29927 0.30384 0.30776 0.30826 0.30986 0.31184 0.31526 0.31938 0.32189 0.32478 0.32983 0.33382 0.33648 0.33910 0.34262 0.34352 0.34568 0.35291 0.35354 0.35836 0.36094 0.36253 0.36739 0.37014 0.37408 0.37661 0.37826 0.38232 0.38349 0.38836 0.39109 0.39494 0.39545 0.40074 0.40230 0.41338 0.41621 0.41953 0.42297 0.42852 0.43283 0.43456 0.43680 0.44087 0.44573 0.44753 0.45199 0.45918 0.46060 0.46209 0.46906 0.47152 0.47365 0.48162 0.48993 0.49450 0.49533 0.49685 0.50416 0.50853 0.51111 0.51291 0.51873 0.51986 0.52437 0.52866 0.53671 0.54152 0.54470 0.54644 0.55244 0.55427 0.55873 0.56341 0.56574 0.56624 0.57291 0.57493 0.57852 0.58317 0.58508 0.58801 0.58964 0.59235 0.59712 0.60321 0.60435 0.60909 0.61109 0.61538 0.61700 0.62072 0.62486 0.62795 0.63137 0.63714 0.63797 0.64040 0.64354 0.64790 0.65011 0.65357 0.65535 0.65860 0.66559 0.66903 0.67210 0.67424 0.67676 0.68631 0.69034 0.69320 0.69539 0.70309 0.70546 0.71076 0.71277 0.71799 0.71935 0.72389 0.72636 0.73036 0.73165 0.73992 0.74139 0.75096 0.75302 0.76414 0.76485 0.77172 0.77402 0.78051 0.78415 0.78988 0.79369 0.79631 0.80170 0.80451 0.80954 0.81194 0.82174 0.82576 0.82942 0.83633 0.84489 0.84904 0.85474 0.85777 0.86201 0.86875 0.87385 0.87713 0.88232 0.88586 0.89253 0.89822 0.89984 0.90452 0.91187 0.91451 0.92261 0.92586 0.93199 0.93722 0.94391 0.94601 0.95231 0.96235 0.96813 0.97369 0.97829 0.98086 0.98538 0.98885 0.99392 1.00341 1.01037 1.01915 1.02056 1.02562 1.02865 1.03530 1.03758 1.04322 1.04488 1.04920 1.05121 1.06312 1.06939 1.07255 1.07626 1.07887 1.08527 1.09101 1.09652 1.10388 1.10644 1.11255 1.11532 1.11956 1.12381 1.12674 1.12922 1.13246 1.13680 1.13960 1.14551 1.14652 1.15470 1.15644 1.16159 1.16336 1.16780 1.17389 1.17713 1.18469 1.18825 1.19097 1.19504 1.19852 1.20369 1.20498 1.21128 1.21291 1.21737 1.22740 1.23121 1.23667 1.24198 1.24275 1.24692 1.25594 1.25707 1.26118 1.26530 1.27205 1.27563 1.27887 1.28350 1.28517 1.28858 1.29360 1.29608 1.30120 1.30870 1.31042 1.31427 1.31604 1.32185 1.33079 1.33378 1.33516 1.33773 1.34485 1.34666 1.35083 1.35122 1.35762 1.36101 1.36601 1.36760 1.37804 1.37943 1.38456 1.38883 1.39021 1.39867 1.40042 1.40698 1.40927 1.41428 1.41819 1.41897 1.42759 1.42885 1.43429 1.44300 1.44673 1.44866 1.45143 1.45763 1.46246 1.46683 1.46890 1.47370 1.48039 1.48175 1.48635 1.49485 1.49579 1.50106 1.50542 1.50938 1.51070 1.52752 1.53034 1.53543 1.54362 1.54559 1.54832 1.55745 1.56815 1.56853 1.57544 1.58026 1.58517 1.59573 1.59936 1.60650 1.61028 1.61685 1.62821 1.63321 1.63870 1.64957 1.66207 1.66272 1.67227 1.67949 1.68456 1.69095 1.69974 1.70319 1.70742 1.71433 1.72191 1.73381 1.73703 1.74628 1.75635 1.76389 1.76542 1.76860 1.78116 1.78357 1.78762 1.79551 1.80340 1.81023 1.81784 1.82246 1.82792 1.84647 1.85450 1.86747 1.87277 1.88029 1.88678 1.89635 1.90990 1.91936 1.92722 1.93994 1.94798 1.96041 1.96487 1.96695 1.97515 1.97537 1.99252 2.00055 2.00332 2.00829 2.01158 2.02503 2.03200 2.04225 2.04719 2.05140 2.05719 2.06562 2.07291 2.08485 2.08733 2.08800 2.09765 2.09865 2.11467 2.11633 2.12876 2.13587 2.14352 2.14847 2.15602 2.16328 2.16709 2.16963 2.18209 2.20026 2.20864 2.21366 2.23405 2.24190 2.24302 2.25127 2.25776 2.27405 2.28407 2.29405 2.30880 2.31977 2.32540 2.32939 2.34149 2.34527 2.35660 2.36976 2.37322 2.37759 2.39178 2.39704 2.40938 2.41856 2.43172 2.44065 2.44965 2.47588 2.47709 2.49186 2.50505 2.52464 2.52799 2.54008 2.54957 2.55720 2.59803 2.61443 2.62839 2.66020 2.68060 2.69464 2.70267 2.73116 2.74630 2.75289 2.75910 2.76211 2.76926 2.78625 2.79620 2.80199 2.81002 2.81307 2.81679 2.82459 2.83330 2.84562 2.85200 2.85688 2.87129 2.87957 2.88581 2.89092 2.89541 2.90142 2.90864 2.91349 2.92151 2.93024 2.93932 2.94139 2.94814 2.95634 2.96483 2.97254 2.97871 2.98287 2.99367 3.00013 3.00552 3.02371 3.03335 3.03708 3.05197 3.05392 3.05952 3.07548 3.08032 3.09169 3.09381 3.10761 3.10937 3.11768 3.12337 3.12597 3.13375 3.13545 3.15120 3.15472 3.17284 3.17515 3.17846 3.19412 3.19481 3.20558 3.21661 3.22213 3.22872 3.23335 3.24148 3.24535 3.25592 3.26655 3.27175 3.27365 3.27808 3.28092 3.28467 3.28790 3.30143 3.30520 3.31493 3.32035 3.32874 3.33307 3.33827 3.34140 3.35589 3.35920 3.36993 3.37726 3.39372 3.39934 3.41058 3.41337 3.42166 3.43488 3.43553 3.44277 3.45123 3.46069 3.46808 3.47301 3.48679 3.49964 3.50962 3.52546 3.52834 3.55506 3.55599 3.57047 3.58402 3.59017 3.59997 3.61213 3.62648 3.62902 3.64435 3.65448 3.66392 3.66775 3.67721 3.68855 3.69359 3.70076 3.70313 3.71962 3.72050 3.72711 3.73043 3.75400 3.76196 3.77745 3.77821 3.78726 3.80845 3.81356 3.81540 3.82752 3.83437 3.84130 3.85527 3.86957 3.87746 3.88218 3.89540 3.89959 3.90974 3.92607 3.93249 3.94056 3.94644 3.95559 3.97783 3.98497 3.99109 4.00768 4.03399 4.04241 4.04913 4.06633 4.08923 4.10320 4.12610 4.14008 4.15377 4.16567 4.17077 4.18299 4.19417 4.20670 4.21086 4.21411 4.22495 4.22854 4.24732 4.26091 4.27074 4.28116 4.30438 4.30769 4.31512 4.32206 4.32798 4.33580 4.33680 4.34048 4.34360 4.34836 4.35602 4.36074 4.36510 4.36718 4.37372 4.38313 4.39113 4.39999 4.40262 4.40679 4.42065 4.42417 4.43711 4.44078 4.45307 4.46212 4.47729 4.47857 4.48389 4.49319 4.49906 4.50827 4.51465 4.53041 4.53955 4.54600 4.55416 4.56278 4.56705 4.56862 4.58303 4.58350 4.59147 4.59805 4.60150 4.60504 4.61312 4.61961 4.62763 4.64114 4.65274 4.65590 4.67576 4.68322 4.68700 4.70148 4.70457 4.72327 4.73303 4.74366 4.76233 4.76502 4.76524 4.77526 4.78578 4.79049 4.79344 4.81186 4.82029 4.83564 4.85433 4.86255 4.87231 4.89591 4.93137 4.95125 4.96663 4.99133 4.99502 5.07603 5.09057 5.11768 5.14353 5.16028 5.18808 5.19265 5.21418 5.22933 5.24692 5.27115 5.29490 5.31852 5.34076 5.35558 5.36502 5.41329 5.43645 5.44331 5.47483 5.48867 5.49873 5.51058 5.52406 5.54690 5.56127 5.57892 5.58444 5.59369 5.62855 5.63475 5.65864 5.66659 5.69912 5.70402 5.71407 5.73190 5.75907 5.77102 5.78167 5.79488 5.79717 5.80229 5.81164 5.81438 5.82467 5.83599 5.83858 5.84837 5.86216 5.87559 5.88558 5.91325 5.93649 5.95111 5.96910 5.99082 6.02881 6.06223 6.10193 6.12867 6.18300 6.29878 6.32206 6.33288 6.35235 6.37657 6.42166 6.56103 6.64695 6.79194 6.97169 7.10026 7.12293 7.13608 7.15677 7.17894 7.18560 7.18898 7.21354 7.23102 7.25447 7.25968 7.27190 7.29592 7.30179 7.31715 7.32229 7.33058 7.33660 7.34796 7.38575 7.39413 7.42363 7.42880 7.45205 7.45886 7.48282 7.50101 7.50399 7.52810 7.53521 7.54271 7.55571 7.61192 7.61833 7.66567 7.68762 7.69242 7.71076 7.72802 7.73556 7.77159 7.80305 7.85956 7.90182 7.91383 7.92013 7.94622 7.95037 7.96946 7.98973 7.99212 7.99482 8.01487 8.01971 8.11932 8.14672 8.15423 8.16040 8.18826 8.21066 8.22476 8.23037 8.26056 8.29152 8.29465 8.34033 8.34390 8.37409 8.40961 8.41413 8.45801 8.48544 8.49866 8.54296 8.55011 8.57595 8.81444 9.38397 10.36531 10.59138 10.69581 10.96526 11.16979 14.37380 14.39036 14.40856 14.42250 14.43055 14.46433 14.47588 14.48928 14.51673 14.54730 14.57508 14.59250 14.61149 14.64594 14.68779 14.73478 14.78591 14.79709 14.93411 14.96079 15.08022 15.10630 15.22654 17.52697 17.58757 17.88439 24.05551 24.24940 24.26549 24.27848 24.41591 24.44105 24.50564 24.52794 24.55727 24.94503 24.98209 25.11087 25.36194 25.40877 25.78966 35.94712 50.21224 50.26294 50.29481 50.49235 164.38401 189.42466 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 44 45 46 S P O O O O N 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 H H H H H H -0.827604 0.971328 -0.545330 -0.518628 -0.476994 -0.802528 -0.545400 0.215740 -0.566903 -0.393402 0.106185 0.328283 0.008045 0.291310 0.017626 -0.378506 1.023714 -0.012536 -0.528022 -0.540197 -0.584093 -0.560790 0.152416 0.385559 0.165198 0.184757 0.157321 0.155417 0.167308 0.148942 0.185521 0.166788 0.159651 0.186457 0.162171 0.155638 0.157150 0.160414 0.163207 0.197478 0.222588 0.175274 0.167400 0.194658 0.160158 0.187232 -0.00000 0.0131 -1.7452 2.7760 3.2790 -141.4230 -154.7880 -140.6743 -23.6449 -4.0534 -1.8091 4.2055 -9.1596 4.9541 -23.6449 -4.0534 -1.8091 -12.0668 -41.4833 16.3522 14.1809 8.7150 -18.9999 20.8830 -6.3383 28.7673 24.4843 -3332.9541 -3525.5861 -2366.4499 -167.3561 -69.4106 -234.7853 -57.6524 -54.7451 32.1831 -1269.1918 -998.0466 -933.2573 -34.3123 29.9720 -19.2745 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON35 ALCAMI 2024-09-17T00:00:00.000 0 Single Point Isofenphos CONF155 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1681.8342893 RMSD=3.321e-09 Dipole=-0.3204885,-1.2491757,0.033222 Quadrupole=-10.9004115,5.2285745,5.671837,-4.8653673,-15.3905259,2.2542806 PG=C01 [X(C15H24N1O4P1S1)] 0 2.7305114154 1.5240031022 1.2485649813 0 1.5521415738 0.3200904105 0.2540472234 0 0.2280174359 1.0532610236 -0.4288150824 0 2.1680664539 -0.3158414925 -1.0906748352 0 -1.1657746148 -1.289359841 -0.990763945 0 -3.157654814 -0.565263725 -1.757943232 0 0.9638274925 -0.9738588983 1.069958721 0 1.1001067483 -1.27714121 2.5099157883 0 -0.1143748201 -0.7710015333 3.2894983788 0 1.3074688429 -2.7819269985 2.6789501786 0 -0.9233776144 1.3462142076 0.2842460398 0 -2.1044761175 0.6446230509 0.001546306 0 2.9675179101 0.4287757661 -2.0636218322 0 -1.0827426526 -2.3486566066 -2.0175218016 0 -0.9226020355 2.394285661 1.20114354 0 -3.2823667859 1.0186129054 0.6616470268 0 -2.2020620406 -0.4466367021 -1.0135361754 0 -2.0961140903 2.7300420293 1.8697414651 0 -3.279128788 2.0397260096 1.6040794359 0 -0.2498021783 -3.4549803728 -1.3998428363 0 -0.4713671015 -1.7517249824 -3.2735194961 0 2.1473475959 1.4034545621 -2.8843748778 0 1.9924937315 -0.75546728 2.859825558 0 0.1839580326 -1.4306164164 0.6047802016 0 -1.0299773319 -1.2522374815 2.929569402 0 -0.2286821524 0.3092962506 3.1737588414 0 -0.0071108657 -0.9960609733 4.3548592959 0 1.437635303 -3.0310546999 3.7358254401 0 0.4401648904 -3.3367879713 2.3054087847 0 2.1920843935 -3.1167427182 2.1312842826 0 3.7774832423 0.9319244498 -1.529530402 0 3.3971125007 -0.3537156709 -2.6892920938 0 -2.0996034074 -2.6945177163 -2.2070335857 0 -0.0024114055 2.936024371 1.3771345588 0 -4.1983071551 0.4883507017 0.4292702283 0 -2.0861384814 3.5399936194 2.5903509313 0 -4.1951300106 2.3040076648 2.1192657942 0 -0.7145327654 -3.8277853056 -0.4837021518 0 -0.1712447693 -4.2851876223 -2.1064693962 0 0.7581447713 -3.1014542595 -1.1684110867 0 0.5366161036 -1.3865018409 -3.0649386586 0 -1.0778510622 -0.9257542846 -3.6510185894 0 -0.4138739839 -2.5188610339 -4.0506501626 0 1.3100122268 0.8993839553 -3.3719010906 0 2.7910104541 1.8344727465 -3.6576659935 0 1.7570091053 2.2188534378 -2.2722301462