Gaussian 16 GINC-HAMILTON06 ALCAMI Optimization Coumaphos CONF20 gas EM64L-G16RevC.01 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 94 94 604 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C14H16ClO5PS)] C1[X(C14H16ClO5PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 346.6385609999998 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;4;5;6;7;8;3;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0S0P0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.7835,.926,-.3444;-3.3898,1.3112,.911;-3.1032,-.3411,-.0136;-1.878,-1.2595,.5349;2.3447,-.6153,-1.4196;-4.2671,-1.4198,.0249;-2.7659,-.2646,-1.5658;4.2732,-.4029,-2.4508;2.0039,.1868,.8058;1.5438,-.4416,-.3504;3.378,.6459,.8496;-.6085,-.7571,.6117;.2458,-.9159,-.4614;1.1051,.3324,1.8677;-.1908,-.1257,1.7792;4.1409,.4432,-.2446;3.8758,1.308,2.0911;3.6413,-.2095,-1.4597;-5.1889,-1.5155,1.1181;-2.8923,.935,-2.345;-4.5587,-2.0972,2.3635;-1.5908,1.7008,-2.3818;-.0808,-1.4096,-1.3665;1.4245,.818,2.7791;-.881,-.0023,2.6014;3.2836,2.1965,2.3158;4.9145,1.6105,2.0076;3.7888,.6331,2.944;-5.9883,-2.1572,.7501;-5.612,-.5291,1.3233;-3.6948,1.5597,-1.9481;-3.184,.6012,-3.3402;-4.0864,-3.0578,2.1615;-3.8129,-1.4247,2.7875;-5.3295,-2.2503,3.119;-1.316,2.0558,-1.389;-1.6997,2.5707,-3.0302;-.7771,1.0909,-2.7735; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476246/Gau-56486.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476246/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 Coumaphos CONF20 gas 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 35 32 31 16 16 16 16 16 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 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 3 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 1 2 3 3 3 4 5 5 6 7 8 9 9 9 10 11 11 12 12 13 14 14 15 16 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 16 3 4 6 7 12 10 18 19 20 18 10 11 14 13 16 17 13 15 23 15 24 25 18 26 27 28 21 29 30 22 31 32 33 34 35 36 37 38 1.715 1.9149 1.6265 1.5874 1.5903 1.3675 1.3472 1.3592 1.4331 1.436 1.1913 1.3941 1.4493 1.3989 1.3864 1.3492 1.4926 1.3808 1.3915 1.0815 1.3773 1.0809 1.0806 1.467 1.0911 1.085 1.0911 1.5121 1.0892 1.0927 1.5105 1.0917 1.0895 1.0893 1.09 1.0902 1.0896 1.0905 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 6 3 10 3 3 10 10 11 5 5 9 9 9 16 4 4 13 10 10 12 9 9 15 12 12 14 1 1 11 11 11 11 26 26 27 5 5 8 6 6 6 21 21 29 7 7 7 22 22 31 19 19 19 33 33 34 20 20 20 36 36 37 3 3 3 3 3 3 4 5 6 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 4 6 7 6 7 7 12 18 19 20 11 14 14 9 13 13 16 17 17 13 15 15 12 23 23 15 24 24 14 25 25 11 18 18 26 27 28 27 28 28 8 16 16 21 29 30 29 30 30 22 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 115.9243 117.7057 117.4824 99.2279 101.3351 102.2315 120.7139 123.5069 122.3741 123.444 118.7342 117.6729 123.5921 121.3411 116.6788 121.9801 117.6465 118.808 123.5451 119.2383 119.5062 121.2361 118.5347 120.389 121.072 121.4115 119.7932 118.7946 119.1602 119.9032 120.9365 123.1281 113.7789 123.0929 110.5766 112.2698 110.4377 107.971 107.419 107.9934 118.8192 115.6753 125.5056 112.6967 104.6951 109.394 110.9506 110.7293 108.1207 111.1598 110.2085 105.2632 110.6196 111.3321 108.0906 111.5435 111.605 109.2776 108.6369 108.1276 107.508 111.1173 109.4485 111.6143 107.8835 108.7546 107.8976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 6 7 2 4 7 2 4 6 3 3 18 18 10 10 3 3 3 3 3 3 11 11 14 14 10 10 14 14 10 10 11 11 5 5 9 9 9 9 17 17 9 9 9 16 16 16 4 4 15 15 4 4 13 13 9 9 24 24 1 1 11 11 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 4 4 4 6 6 6 7 7 7 12 12 10 10 18 18 19 19 19 20 20 20 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 16 16 16 16 17 17 17 17 17 17 13 13 13 13 15 15 15 15 15 15 15 15 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 12 12 12 19 19 19 20 20 20 13 15 9 13 8 16 21 29 30 22 31 32 5 13 5 13 16 17 16 17 15 24 15 24 12 23 12 23 1 18 1 18 26 27 28 26 27 28 10 23 10 23 14 25 14 25 12 25 12 25 5 8 5 8 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 -56.345 176.5914 72.0264 -28.6965 97.1481 -159.0263 -11.1238 -138.4872 119.3432 -91.4878 90.0983 0.3822 -179.7195 -179.8269 0.131 -72.772 166.5396 50.8685 92.3559 -30.6599 -146.9831 -0.6144 179.4927 179.6955 -0.1974 0.3207 -179.4648 179.9912 0.2056 -0.0709 -179.7647 -179.7447 0.5616 -179.9489 0.7978 -0.0513 -179.3046 -179.8659 0.1921 -0.0914 179.9666 -59.2155 -179.87 59.5438 121.0124 0.358 -120.2282 -177.8099 1.4381 0.5757 179.8237 177.5438 -2.3665 -0.8375 179.2522 0.5768 -179.5139 -179.7265 0.1828 179.6296 -0.4158 -0.4235 179.5312 -54.1054 67.6221 -173.6072 62.9317 -175.3407 -56.5701 -177.0027 -55.2751 63.4955 -64.5058 176.45 57.0786 58.2735 -60.7707 179.8579 178.4801 59.4359 -59.9355 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 626 A 604 A 965 626 2337.0670464495 38 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= 604 RedAO= T EigKep= 1.39D-06 NBF= 604 NBsUse= 601 1.00D-06 EigRej= 5.08D-07 NBFU= 601 Berny optimization. local minimum Step number 20 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00445 0.00537 0.00660 0.00668 0.00893 0.01194 0.01488 0.01637 0.01748 0.01830 0.02024 0.02139 0.02186 0.02239 0.02277 0.02280 0.02292 0.02314 0.02319 0.02353 0.02372 0.05092 0.05274 0.05465 0.05659 0.05679 0.05748 0.05851 0.05895 0.05951 0.07194 0.07485 0.11447 0.11788 0.12888 0.13591 0.13799 0.13939 0.15114 0.15817 0.15966 0.15997 0.16000 0.16001 0.16011 0.16011 0.16023 0.16042 0.16080 0.16163 0.16564 0.18131 0.20860 0.21441 0.22301 0.22449 0.22884 0.23395 0.24353 0.24539 0.24915 0.25002 0.25037 0.25174 0.25284 0.25656 0.26406 0.28418 0.30938 0.31264 0.31509 0.33166 0.34455 0.34605 0.34682 0.34706 0.34777 0.34792 0.34841 0.34855 0.34877 0.34887 0.34906 0.35128 0.35287 0.35678 0.35861 0.35901 0.36006 0.36905 0.38945 0.40390 0.41048 0.42126 0.43310 0.45635 0.46912 0.47719 0.47876 0.48948 0.49830 0.50218 0.53145 0.54123 0.54502 0.59009 1.09727 -4.26144862e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 3.30038 3.66439 3.09124 3.01911 3.02044 2.62100 2.57419 2.61952 2.75363 2.75758 2.26541 2.65348 2.74902 2.66191 2.62853 2.57035 2.83850 2.61754 2.63856 2.04165 2.61528 2.04401 2.04369 2.78080 2.06730 2.05269 2.06722 2.86742 2.05941 2.06545 2.86365 2.06401 2.06080 2.06303 2.06309 2.06686 2.06273 2.06692 2.06378 2.02024 2.04952 2.05679 1.74870 1.74683 1.79074 2.11738 2.14800 2.15377 2.16317 2.07235 2.04977 2.16106 2.12060 2.02922 2.13337 2.05717 2.07228 2.15374 2.08700 2.07383 2.12180 2.06437 2.10537 2.11330 2.11703 2.09054 2.07559 2.07996 2.08122 2.12192 2.14331 1.98471 2.15517 1.92228 1.95605 1.92278 1.89273 1.87497 1.89285 2.05981 2.01305 2.21032 1.95420 1.80891 1.89355 1.94929 1.94921 1.90266 1.91352 1.91133 1.82827 1.94613 1.95867 1.90202 1.93310 1.93889 1.90835 1.89576 1.89756 1.88920 1.92586 1.91560 1.93250 1.89515 1.90105 1.89296 -1.02899 3.03192 1.20107 -0.60055 1.60211 -2.88587 -0.47289 -2.67851 1.80802 -1.41067 1.76603 -0.00208 3.13907 -3.13395 0.00681 -1.29841 2.88121 0.86070 1.76806 -0.37241 -2.41005 -0.00378 3.13829 3.13700 -0.00412 0.00421 -3.13970 -3.13650 0.00277 -0.00503 -3.13816 3.13570 0.00257 -3.12902 -0.00562 0.01212 3.13552 3.14030 0.00083 0.00115 -3.13832 -1.03471 3.13975 1.03051 2.10443 -0.00431 -2.11354 -3.11680 0.04308 -0.01131 -3.13462 3.10833 -0.04656 0.00258 3.13088 0.00581 -3.12216 3.13901 0.01104 3.13732 -0.00518 -0.00622 3.13446 -0.95533 1.15313 -3.04607 1.06452 -3.11021 -1.02622 -3.08286 -0.97440 1.10959 -1.11528 3.08006 0.99077 1.00439 -1.08345 3.11044 -3.13927 1.05607 -1.03322 -0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00003 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00003 0.00001 0.00001 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 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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0.00002 -0.00000 -0.00002 0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00014 -0.00007 -0.00010 0.00022 0.00018 0.00020 0.00048 0.00045 0.00046 0.00007 0.00019 -0.00002 -0.00001 -0.00001 0.00002 0.00021 0.00025 0.00027 -0.00032 -0.00027 -0.00033 0.00000 -0.00000 0.00004 0.00003 0.00001 0.00004 -0.00003 0.00001 -0.00005 -0.00002 -0.00001 0.00002 0.00002 0.00003 0.00002 0.00004 0.00004 -0.00001 0.00001 -0.00004 -0.00015 -0.00015 -0.00016 -0.00011 -0.00011 -0.00013 0.00006 0.00005 -0.00006 -0.00007 -0.00008 -0.00007 0.00004 0.00005 0.00002 0.00001 -0.00002 -0.00002 -0.00005 -0.00001 -0.00001 0.00003 0.00017 0.00018 0.00017 0.00011 0.00012 0.00011 0.00010 0.00010 0.00009 -0.00010 -0.00010 -0.00010 -0.00013 -0.00014 -0.00014 -0.00009 -0.00010 -0.00009 3.30039 3.66441 3.09118 3.01911 3.02049 2.62099 2.57425 2.61945 2.75365 2.75758 2.26542 2.65345 2.74901 2.66189 2.62851 2.57036 2.83850 2.61757 2.63854 2.04163 2.61528 2.04402 2.04369 2.78081 2.06730 2.05268 2.06722 2.86742 2.05940 2.06545 2.86364 2.06400 2.06080 2.06303 2.06308 2.06686 2.06273 2.06692 2.06379 2.02024 2.04947 2.05680 1.74868 1.74685 1.79077 2.11742 2.14799 2.15374 2.16323 2.07237 2.04976 2.16105 2.12059 2.02921 2.13339 2.05715 2.07223 2.15381 2.08704 2.07379 2.12179 2.06436 2.10538 2.11330 2.11703 2.09053 2.07560 2.07997 2.08122 2.12191 2.14334 1.98468 2.15517 1.92226 1.95606 1.92278 1.89273 1.87496 1.89286 2.05984 2.01307 2.21028 1.95425 1.80885 1.89358 1.94926 1.94922 1.90267 1.91340 1.91136 1.82831 1.94612 1.95870 1.90204 1.93309 1.93887 1.90837 1.89577 1.89756 1.88919 1.92585 1.91559 1.93250 1.89516 1.90104 1.89296 -1.02912 3.03185 1.20097 -0.60033 1.60229 -2.88567 -0.47241 -2.67805 1.80848 -1.41060 1.76621 -0.00210 3.13905 -3.13396 0.00683 -1.29821 2.88146 0.86097 1.76774 -0.37268 -2.41038 -0.00378 3.13829 3.13703 -0.00409 0.00422 -3.13966 -3.13653 0.00277 -0.00508 -3.13817 3.13568 0.00259 -3.12900 -0.00559 0.01215 3.13556 3.14034 0.00082 0.00116 -3.13836 -1.03485 3.13960 1.03035 2.10431 -0.00442 -2.11367 -3.11674 0.04312 -0.01137 -3.13469 3.10826 -0.04663 0.00262 3.13092 0.00583 -3.12215 3.13900 0.01101 3.13727 -0.00519 -0.00623 3.13449 -0.95516 1.15331 -3.04590 1.06463 -3.11009 -1.02611 -3.08276 -0.97430 1.10968 -1.11538 3.07996 0.99067 1.00425 -1.08359 3.11030 -3.13936 1.05598 -1.03332 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.001687 0.000384 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.956765e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 3 4 5 5 6 7 8 9 9 9 10 11 11 12 12 13 14 14 15 16 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 16 3 4 6 7 12 10 18 19 20 18 10 11 14 13 16 17 13 15 23 15 24 25 18 26 27 28 21 29 30 22 31 32 33 34 35 36 37 38 1.7465 1.9391 1.6358 1.5976 1.5983 1.387 1.3622 1.3862 1.4572 1.4592 1.1988 1.4042 1.4547 1.4086 1.391 1.3602 1.5021 1.3851 1.3963 1.0804 1.3839 1.0816 1.0815 1.4715 1.094 1.0862 1.0939 1.5174 1.0898 1.093 1.5154 1.0922 1.0905 1.0917 1.0917 1.0937 1.0915 1.0938 1.0921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 6 3 10 3 3 10 10 11 5 5 9 9 9 16 4 4 13 10 10 12 9 9 15 12 12 14 1 1 11 11 11 11 26 26 27 5 5 8 6 6 6 21 21 29 7 7 7 22 22 31 19 19 19 33 33 34 20 20 20 36 36 37 3 3 3 3 3 3 4 5 6 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 4 6 7 6 7 7 12 18 19 20 11 14 14 9 13 13 16 17 17 13 15 15 12 23 23 15 24 24 14 25 25 11 18 18 26 27 28 27 28 28 8 16 16 21 29 30 29 30 30 22 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 115.7513 117.4287 117.8453 100.1931 100.086 102.6017 121.3169 123.0715 123.4021 123.9406 118.737 117.4431 123.8198 121.5015 116.2656 122.2328 117.8671 118.7328 123.3999 119.5765 118.8215 121.5704 118.2794 120.6288 121.0833 121.2968 119.7789 118.9226 119.1732 119.2452 121.5771 122.8024 113.7155 123.482 110.1383 112.0735 110.167 108.4454 107.4279 108.4523 118.0186 115.3394 126.642 111.9671 103.6431 108.4924 111.686 111.6817 109.0146 109.6365 109.511 104.7521 111.5048 112.2238 108.9777 110.7582 111.0901 109.3407 108.619 108.7221 108.2432 110.3434 109.7555 110.7242 108.5839 108.9219 108.4586 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 6 7 2 4 7 2 4 6 3 3 18 18 10 10 3 3 3 3 3 3 11 11 14 14 10 10 14 14 10 10 11 11 5 5 9 9 9 9 17 17 9 9 9 16 16 16 4 4 15 15 4 4 13 13 9 9 24 24 1 1 11 11 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 4 4 4 6 6 6 7 7 7 12 12 10 10 18 18 19 19 19 20 20 20 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 16 16 16 16 17 17 17 17 17 17 13 13 13 13 15 15 15 15 15 15 15 15 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 12 12 12 19 19 19 20 20 20 13 15 9 13 8 16 21 29 30 22 31 32 5 13 5 13 16 17 16 17 15 24 15 24 12 23 12 23 1 18 1 18 26 27 28 26 27 28 10 23 10 23 14 25 14 25 12 25 12 25 5 8 5 8 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 -58.9565 173.7161 68.8161 -34.4092 91.7944 -165.3484 -27.0945 -153.4671 103.592 -80.8256 101.186 -0.1191 179.8552 -179.5623 0.3902 -74.3936 165.081 49.3147 101.3022 -21.3374 -138.0859 -0.2164 179.8109 179.7366 -0.2361 0.2414 -179.8917 -179.7083 0.1585 -0.2881 -179.8032 179.6622 0.1471 -179.2795 -0.3219 0.6946 179.6522 179.926 0.0476 0.0658 -179.8126 -59.2843 179.8943 59.0441 120.5747 -0.2468 -121.0969 -178.5793 2.4681 -0.6479 -179.6005 178.0944 -2.6675 0.1478 179.3859 0.333 -178.8868 179.8522 0.6324 179.7554 -0.2969 -0.3562 179.5915 -54.7365 66.0695 -174.5268 60.9924 -178.2017 -58.798 -176.6349 -55.829 63.5747 -63.9011 176.4746 56.7667 57.547 -62.0773 178.2148 -179.867 60.5086 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0442460307 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 346.6385609999998 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0.4848163 0.1052564 0.0960469 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= 616 616 616 616 616 MxSgAt= 38 MxSgA2= 38. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 604 RedAO= T EigKep= 1.48D-06 NBF= 604 NBsUse= 601 1.00D-06 EigRej= 5.58D-07 NBFU= 601 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= 613 613 613 613 613 MxSgAt= 38 MxSgA2= 38. 1 -1.40889723e+00 -1.35887481e+00 7.39913416e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 16 15 8 8 8 8 8 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 0.014444611 0.004375486 -0.000624655 -0.002154088 0.012259514 0.007221858 -0.000528606 -0.005182535 -0.002385240 -0.007405010 -0.006872149 0.001044475 -0.008155830 -0.007012325 -0.010481734 0.000100937 -0.002338157 -0.006962806 0.002974470 -0.006182870 -0.000126779 0.007957662 -0.003705021 -0.015706422 0.003763237 0.002174412 0.002330531 -0.006281593 -0.000031044 0.003636691 -0.004013651 0.000602532 0.005008753 0.008153399 0.002737331 0.000209186 -0.001112390 -0.003903944 -0.004301683 0.000235179 0.002908795 0.005733031 -0.001927489 -0.000235059 0.005129554 -0.004021408 -0.002494470 -0.003234002 0.002896926 0.002395497 0.003303040 0.005603352 0.005397525 0.008724285 -0.009752703 -0.001891066 0.007468595 -0.002577056 0.008222811 -0.008564755 0.001424392 -0.001214494 0.003556720 0.003415863 0.002147424 -0.000249153 -0.000375136 0.000597710 0.000109892 0.000190404 0.000215892 0.000490344 -0.001228720 -0.000336460 -0.000377650 -0.001514319 0.001293499 0.000331209 0.001043274 0.000147494 -0.000429136 -0.000632232 -0.001261239 0.001491838 0.000013290 -0.000808594 -0.001486702 0.000208617 0.000958697 -0.000718653 -0.000792900 -0.000572486 0.000989135 -0.000104616 -0.001564581 -0.000724636 0.000854360 -0.001254379 -0.001462074 0.001305009 0.001022497 -0.000405264 -0.002125260 -0.000245271 0.001566487 0.000020248 -0.000293915 0.001712893 -0.000545751 0.001928825 -0.001516688 0.000643526 -0.001985883 -0.000300485 0.015706422 0.004291328 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2119.44375110299 -2119.44429734345 -0.000546240462 -2119.44429884131 -0.000001497852 -2119.44430164289 -0.000002801582 -2119.44430194976 -0.000000306874 -2119.44430199541 -0.000000045646 -2119.44430199995 -0.000000004540 -2119.44430200057 -0.000000000624 -2119.44430200068 -0.000000000107 -2119.44430200093 -0.000000000255 -2119.44430200083 0.000000000102 -2119.44430200082 0.000000000008 -2119.44430200 12 2.113646002434e+03 -9.625331597004e+03 3.079596953337e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414782045 LenY= 1414389543 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) PT117732.500S Wed Sep 4 21:56:28 2024 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 Cl S P O O O O O 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 0.415323 -0.143458 -0.383577 -0.038267 -0.071289 0.045179 -0.043278 -0.238976 0.846209 -1.394541 0.360434 0.024344 -0.083006 -0.337904 -0.011671 -0.134773 -0.416176 0.366157 -0.280588 -0.288967 -0.423474 -0.407008 0.153582 0.138276 0.150137 0.172974 0.175731 0.174080 0.164964 0.186752 0.194150 0.167862 0.159419 0.180355 0.143538 0.172935 0.147027 0.157529 -0.00000 -101.56722 -88.81851 -77.21719 -19.20477 -19.18254 -19.17091 -19.17063 -19.12046 -10.32409 -10.27425 -10.26963 -10.26131 -10.24853 -10.24820 -10.24063 -10.21959 -10.21121 -10.20163 -10.20087 -10.19751 -10.17857 -10.17509 -9.48169 -7.90650 -7.24654 -7.23656 -7.23585 -6.69726 -5.87090 -5.86312 -5.86300 -4.85965 -4.85910 -4.85763 -1.13930 -1.11975 -1.06945 -1.05640 -1.05289 -0.91005 -0.88945 -0.83528 -0.80086 -0.78891 -0.77505 -0.76619 -0.74784 -0.74090 -0.68181 -0.67797 -0.65370 -0.65105 -0.63071 -0.61148 -0.57071 -0.55563 -0.54022 -0.53762 -0.53067 -0.50354 -0.49902 -0.49116 -0.48274 -0.47633 -0.46741 -0.46411 -0.45476 -0.45370 -0.44638 -0.44426 -0.43980 -0.43436 -0.42213 -0.41272 -0.40929 -0.40344 -0.40011 -0.39699 -0.38601 -0.37872 -0.37630 -0.35856 -0.35681 -0.34934 -0.34439 -0.34358 -0.32820 -0.32592 -0.31066 -0.29914 -0.27469 -0.26009 -0.25819 -0.24843 -0.08608 -0.03723 -0.02431 -0.01137 -0.00456 0.00297 0.00452 0.01130 0.01444 0.01740 0.02101 0.02711 0.02950 0.03238 0.03413 0.03952 0.04404 0.04869 0.05055 0.05428 0.05532 0.05993 0.06422 0.06555 0.06730 0.06846 0.07400 0.07557 0.07846 0.08223 0.08415 0.08818 0.08969 0.09440 0.10030 0.10187 0.10668 0.10796 0.11205 0.11251 0.11755 0.12087 0.12195 0.12517 0.12743 0.13004 0.13558 0.14044 0.14199 0.14566 0.14600 0.14977 0.15141 0.15800 0.16365 0.16391 0.16813 0.16875 0.17262 0.17991 0.18250 0.18315 0.18525 0.18800 0.19249 0.19329 0.19714 0.20082 0.20231 0.20419 0.20630 0.21025 0.21306 0.21612 0.21950 0.22047 0.22329 0.23183 0.23371 0.23923 0.24175 0.24295 0.24690 0.24944 0.25130 0.25558 0.25842 0.26217 0.26457 0.26718 0.27380 0.27669 0.28131 0.28199 0.28717 0.29139 0.29496 0.29763 0.30083 0.30240 0.30873 0.30937 0.31581 0.31800 0.32085 0.32779 0.32984 0.33166 0.33788 0.34373 0.34552 0.34866 0.35303 0.35467 0.36260 0.36622 0.37384 0.37770 0.38124 0.39033 0.39514 0.40017 0.41116 0.41244 0.41459 0.41787 0.41994 0.42547 0.43198 0.43248 0.44208 0.44434 0.45097 0.46201 0.46942 0.47958 0.48179 0.49560 0.50151 0.50260 0.51550 0.51917 0.52414 0.53025 0.53136 0.54180 0.54871 0.55319 0.55722 0.56594 0.56957 0.57635 0.58441 0.58813 0.59171 0.60163 0.60562 0.61246 0.61552 0.62239 0.62363 0.63210 0.64249 0.64815 0.65650 0.65846 0.66794 0.67239 0.67854 0.68152 0.68630 0.69031 0.69368 0.70087 0.70109 0.70978 0.71395 0.71678 0.72092 0.72547 0.72974 0.73493 0.74084 0.74611 0.75747 0.76239 0.77890 0.78601 0.79970 0.80536 0.82549 0.83570 0.84438 0.84625 0.84993 0.85750 0.86321 0.86431 0.87598 0.88371 0.88879 0.89486 0.90203 0.91660 0.92200 0.92424 0.93280 0.93597 0.94998 0.95454 0.95876 0.96771 0.97408 0.97953 0.98002 0.98969 0.99793 1.00847 1.01497 1.01866 1.03116 1.03646 1.04553 1.05743 1.06619 1.07326 1.07465 1.08367 1.09893 1.11010 1.11161 1.13121 1.14294 1.15567 1.15725 1.16596 1.19132 1.19653 1.20483 1.21753 1.22039 1.22245 1.23246 1.24115 1.25769 1.26048 1.26567 1.27989 1.29693 1.30704 1.31659 1.33196 1.33931 1.34618 1.36800 1.38572 1.39239 1.40209 1.41159 1.41378 1.43343 1.45224 1.45680 1.46588 1.47232 1.47947 1.48622 1.49986 1.52248 1.52591 1.52913 1.53060 1.53928 1.54902 1.55989 1.56766 1.57038 1.57272 1.58013 1.58185 1.59230 1.60654 1.61158 1.62673 1.63178 1.63952 1.64693 1.65291 1.66282 1.67196 1.67775 1.68737 1.69466 1.71079 1.72234 1.72549 1.74392 1.74634 1.75110 1.75768 1.76544 1.77415 1.79710 1.80325 1.81308 1.81563 1.82864 1.83684 1.83897 1.84709 1.85422 1.85807 1.86972 1.87877 1.89659 1.91141 1.91217 1.91940 1.93338 1.95270 1.96270 1.97216 1.98737 1.99549 2.00221 2.00711 2.01814 2.03972 2.05200 2.05750 2.06157 2.09215 2.10554 2.10794 2.12081 2.14875 2.16935 2.18450 2.19384 2.20095 2.20652 2.24688 2.25367 2.26837 2.27619 2.28412 2.30094 2.30909 2.31348 2.32337 2.35015 2.38786 2.41084 2.43563 2.45121 2.46061 2.47649 2.48381 2.48914 2.49342 2.49508 2.49992 2.53662 2.53831 2.54120 2.56464 2.56889 2.57858 2.58545 2.59406 2.60734 2.62412 2.62871 2.63455 2.64083 2.65804 2.66708 2.67242 2.69668 2.70648 2.71467 2.72200 2.72703 2.74774 2.75621 2.77330 2.78907 2.79563 2.80329 2.80994 2.82472 2.82694 2.84280 2.84957 2.85726 2.86124 2.87167 2.88238 2.89032 2.89931 2.90776 2.93154 2.95099 2.95960 2.96747 2.97927 2.99526 3.02486 3.05280 3.07467 3.08757 3.09357 3.10479 3.10978 3.13929 3.16475 3.18608 3.19996 3.20952 3.23568 3.26155 3.26805 3.27696 3.29591 3.32949 3.37662 3.38600 3.40678 3.43815 3.44758 3.50116 3.53551 3.57069 3.64767 3.65885 3.70857 3.76482 3.77404 3.79624 3.80106 3.80414 3.81144 3.81750 3.82131 3.82564 3.95076 3.96222 3.97680 4.05576 4.11902 4.15132 4.17593 4.21435 4.21975 4.26508 4.31737 4.51483 4.82455 4.99213 5.04447 5.05850 5.06748 5.10233 5.10424 5.12540 5.17789 5.21584 5.37092 5.43303 5.50881 5.65691 5.70502 5.98799 7.25134 7.99659 9.79063 13.96550 14.01895 14.04060 17.38203 17.39975 17.50336 23.51166 23.69320 23.82667 23.83173 23.86132 23.90937 23.92440 23.94587 23.95999 23.96658 24.00900 24.08210 24.08939 24.16435 25.83086 26.17700 26.65905 49.89215 49.89826 49.92631 49.94705 50.04779 163.37024 189.19735 215.78597 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 Cl S P O O O O O 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 0.431846 -0.104202 -0.274487 -0.059290 -0.083531 0.031516 -0.073169 -0.235915 0.866124 -1.376093 0.389376 -0.091055 -0.083226 -0.357232 -0.034390 -0.095392 -0.398983 0.328270 -0.264961 -0.299376 -0.446625 -0.427035 0.159045 0.139999 0.144367 0.174285 0.178074 0.173542 0.167784 0.186904 0.200406 0.173869 0.160226 0.173429 0.145890 0.174152 0.149626 0.156236 -0.00000 -1.47808832e+00 -1.40862063e+00 5.07914147e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7569 -3.5804 1.2910 5.3479 -155.2432 -141.4945 -157.3186 -17.4417 13.3208 4.5479 -3.8911 9.8576 -5.9664 -17.4417 13.3208 4.5479 -190.1620 9.7502 -16.1145 -46.6873 -93.8197 8.0753 8.5741 1.9947 21.0045 -4.8108 -10993.1404 -2106.5721 -931.5844 -147.9904 331.8621 -151.1324 13.2277 46.7942 -8.5884 -2227.3238 -2093.7441 -527.3521 96.5176 56.9195 -21.2487 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2119.444302 2.865E-9 7.192E-6 -2.5443227,-1.0004983,3.5448209,6.855702,15.6911748,-3.9134941 C01 [X(C14H16Cl1O5P1S1)] -1.3892344 0.0543071 1.5792443 -0.000001720 -0.000003197 -0.000006342 -0.000005598 -0.000000746 0.000006602 0.000010196 -0.000020265 0.000012881 -0.000021915 0.000001358 0.000007339 0.000025889 0.000006997 -0.000000558 0.000006398 0.000002737 -0.000009108 0.000013379 0.000012463 -0.000007963 0.000003353 0.000001835 0.000002445 -0.000006945 -0.000002015 -0.000000648 -0.000001758 0.000000720 0.000005400 0.000005335 0.000005582 0.000006466 -0.000005434 0.000010182 -0.000009793 0.000011760 0.000003069 -0.000007813 0.000007781 -0.000004690 -0.000001413 -0.000003090 -0.000008561 -0.000003343 0.000009247 0.000004495 -0.000002385 -0.000006928 -0.000006530 -0.000000072 -0.000028467 -0.000008418 -0.000011896 0.000003451 0.000008249 0.000014440 -0.000014915 0.000007074 -0.000016092 -0.000004779 -0.000000929 -0.000004302 -0.000001635 -0.000007056 0.000010720 0.000003052 0.000000868 0.000004948 0.000002234 0.000000456 0.000001707 0.000002142 -0.000000523 0.000000722 0.000000640 -0.000000731 0.000000838 -0.000002012 -0.000002242 0.000003044 -0.000000608 -0.000000067 0.000001087 0.000003919 -0.000000150 -0.000000781 -0.000003619 -0.000001594 0.000001201 0.000003682 0.000001303 -0.000003122 -0.000002087 0.000003754 -0.000002395 0.000000067 -0.000000806 0.000000751 -0.000003680 -0.000001154 0.000000359 0.000000883 -0.000003446 0.000003343 -0.000002847 0.000000611 0.000001755 0.000001397 0.000000142 0.000002457 0.000003232 0.000001224 -0.000000480 346.6385609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;4;5;6;7;8;3;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0S0P0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.8474,1.0107,-.3372;-3.3807,1.4617,.8473;-3.0775,-.2607,.0099;-1.8824,-1.1676,.662;2.3028,-.4221,-1.4204;-4.2786,-1.3139,.0371;-2.6346,-.2766,-1.5258;4.205,-.1233,-2.5215;2.0714,.1758,.9066;1.5466,-.3368,-.2907;3.4569,.6184,.93;-.5775,-.7021,.7262;.2335,-.7839,-.3937;1.212,.2303,2.0213;-.101,-.1992,1.9385;4.1764,.5165,-.2198;4.0189,1.1645,2.2115;3.6265,-.0145,-1.4772;-5.2177,-1.431,1.1451;-2.9712,.7733,-2.4817;-4.5921,-2.1079,2.3504;-1.7746,1.681,-2.6835;-.1452,-1.1685,-1.3297;1.5761,.6214,2.9618;-.7698,-.143,2.7866;3.4422,2.0362,2.5345;5.0591,1.4598,2.1079;3.9495,.4137,3.004;-6.0332,-2.0224,.7293;-5.5905,-.4333,1.3905;-3.8395,1.3296,-2.1219;-3.2438,.2414,-3.3939;-4.1723,-3.0774,2.0752;-3.7978,-1.493,2.778;-5.3567,-2.2613,3.1172;-1.5273,2.1953,-1.753;-2.0038,2.4309,-3.446;-.9056,1.1074,-3.0129; Gaussian 16 GINC-HAMILTON06 ALCAMI Optimization Coumaphos CONF20 gas EM64L-G16RevC.01 108 C1[X(C14H16ClO5PS)] 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 0 346.6385609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;4;5;6;7;8;3;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0S0P0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.8474,1.0107,-.3372;-3.3807,1.4617,.8473;-3.0775,-.2607,.0099;-1.8824,-1.1676,.662;2.3028,-.4221,-1.4204;-4.2786,-1.3139,.0371;-2.6346,-.2766,-1.5258;4.205,-.1233,-2.5215;2.0714,.1758,.9066;1.5466,-.3368,-.2907;3.4569,.6184,.93;-.5775,-.7021,.7262;.2335,-.7839,-.3937;1.212,.2303,2.0213;-.101,-.1992,1.9385;4.1764,.5165,-.2198;4.0189,1.1645,2.2115;3.6265,-.0145,-1.4772;-5.2177,-1.431,1.1451;-2.9712,.7733,-2.4817;-4.5921,-2.1079,2.3504;-1.7746,1.681,-2.6835;-.1452,-1.1685,-1.3297;1.5761,.6214,2.9618;-.7698,-.143,2.7866;3.4422,2.0362,2.5345;5.0591,1.4598,2.1079;3.9495,.4137,3.004;-6.0332,-2.0224,.7293;-5.5905,-.4333,1.3905;-3.8395,1.3296,-2.1219;-3.2438,.2414,-3.3939;-4.1723,-3.0774,2.0752;-3.7978,-1.493,2.778;-5.3567,-2.2613,3.1172;-1.5273,2.1953,-1.753;-2.0038,2.4309,-3.446;-.9056,1.1074,-3.0129; Optimization Coumaphos CONF20 gas 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 35 32 31 16 16 16 16 16 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 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 3 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 (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 1 2 3 3 3 4 5 5 6 7 8 9 9 9 10 11 11 12 12 13 14 14 15 16 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 16 3 4 6 7 12 10 18 19 20 18 10 11 14 13 16 17 13 15 23 15 24 25 18 26 27 28 21 29 30 22 31 32 33 34 35 36 37 38 1.7465 1.9391 1.6358 1.5976 1.5983 1.387 1.3622 1.3862 1.4572 1.4592 1.1988 1.4042 1.4547 1.4086 1.391 1.3602 1.5021 1.3851 1.3963 1.0804 1.3839 1.0816 1.0815 1.4715 1.094 1.0862 1.0939 1.5174 1.0898 1.093 1.5154 1.0922 1.0905 1.0917 1.0917 1.0937 1.0915 1.0938 1.0921 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 4 4 6 3 10 3 3 10 10 11 5 5 9 9 9 16 4 4 13 10 10 12 9 9 15 12 12 14 1 1 11 11 11 11 26 26 27 5 5 8 6 6 6 21 21 29 7 7 7 22 22 31 19 19 19 33 33 34 20 20 20 36 36 37 3 3 3 3 3 3 4 5 6 7 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 4 6 7 6 7 7 12 18 19 20 11 14 14 9 13 13 16 17 17 13 15 15 12 23 23 15 24 24 14 25 25 11 18 18 26 27 28 27 28 28 8 16 16 21 29 30 29 30 30 22 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 115.7513 117.4287 117.8453 100.1931 100.086 102.6017 121.3169 123.0715 123.4021 123.9406 118.737 117.4431 123.8198 121.5015 116.2656 122.2328 117.8671 118.7328 123.3999 119.5765 118.8215 121.5704 118.2794 120.6288 121.0833 121.2968 119.7789 118.9226 119.1732 119.2452 121.5771 122.8024 113.7155 123.482 110.1383 112.0735 110.167 108.4454 107.4279 108.4523 118.0186 115.3394 126.642 111.9671 103.6431 108.4924 111.686 111.6817 109.0146 109.6365 109.511 104.7521 111.5048 112.2238 108.9777 110.7582 111.0901 109.3407 108.619 108.7221 108.2432 110.3434 109.7555 110.7242 108.5839 108.9219 108.4586 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 6 7 2 4 7 2 4 6 3 3 18 18 10 10 3 3 3 3 3 3 11 11 14 14 10 10 14 14 10 10 11 11 5 5 9 9 9 9 17 17 9 9 9 16 16 16 4 4 15 15 4 4 13 13 9 9 24 24 1 1 11 11 6 6 6 29 29 29 30 30 30 7 7 7 31 31 31 32 32 32 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 4 4 4 6 6 6 7 7 7 12 12 10 10 18 18 19 19 19 20 20 20 10 10 10 10 11 11 11 11 14 14 14 14 13 13 13 13 16 16 16 16 17 17 17 17 17 17 13 13 13 13 15 15 15 15 15 15 15 15 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 12 12 12 19 19 19 20 20 20 13 15 9 13 8 16 21 29 30 22 31 32 5 13 5 13 16 17 16 17 15 24 15 24 12 23 12 23 1 18 1 18 26 27 28 26 27 28 10 23 10 23 14 25 14 25 12 25 12 25 5 8 5 8 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 -58.9565 173.7161 68.8161 -34.4092 91.7944 -165.3484 -27.0945 -153.4671 103.592 -80.8256 101.186 -0.1191 179.8552 -179.5623 0.3902 -74.3936 165.081 49.3147 101.3022 -21.3374 -138.0859 -0.2164 179.8109 179.7366 -0.2361 0.2414 -179.8917 -179.7083 0.1585 -0.2881 -179.8032 179.6622 0.1471 -179.2795 -0.3219 0.6946 179.6522 179.926 0.0476 0.0658 -179.8126 -59.2843 179.8943 59.0441 120.5747 -0.2468 -121.0969 -178.5793 2.4681 -0.6479 -179.6005 178.0944 -2.6675 0.1478 179.3859 0.333 -178.8868 179.8522 0.6324 179.7554 -0.2969 -0.3562 179.5915 -54.7365 66.0695 -174.5268 60.9924 -178.2017 -58.798 -176.6349 -55.829 63.5747 -63.9011 176.4746 56.7667 57.547 -62.0773 178.2148 -179.867 60.5086 -59.1992 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00057 0.00141 0.00243 0.00284 0.00393 0.00458 0.00498 0.00509 0.00605 0.00821 0.00998 0.01299 0.01645 0.01747 0.01824 0.01932 0.02135 0.02283 0.02446 0.02640 0.02820 0.02889 0.04338 0.04387 0.04446 0.04465 0.04554 0.04579 0.05514 0.05779 0.05848 0.05986 0.06235 0.09554 0.09657 0.10609 0.11185 0.11590 0.12111 0.12386 0.12390 0.12408 0.12469 0.12522 0.12688 0.13291 0.13717 0.13746 0.14308 0.14387 0.14738 0.15324 0.15807 0.16532 0.16579 0.16694 0.16797 0.18014 0.18603 0.19010 0.19451 0.20483 0.20741 0.21942 0.22214 0.23042 0.24379 0.24955 0.25361 0.27808 0.28221 0.28282 0.28716 0.29313 0.30040 0.30617 0.31208 0.32166 0.32935 0.33100 0.33321 0.33329 0.33397 0.33565 0.33574 0.33706 0.33724 0.34335 0.34349 0.34411 0.34898 0.35069 0.35520 0.35739 0.36424 0.36536 0.37252 0.37653 0.39610 0.41145 0.42015 0.42873 0.44690 0.45998 0.47848 0.51692 0.56107 0.88394 Angle between quadratic step and forces= 76.63 degrees. 1 2 0.00137646 0.00000088 0.00000054 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 3.30038 3.66439 3.09124 3.01911 3.02044 2.62100 2.57419 2.61952 2.75363 2.75758 2.26541 2.65348 2.74902 2.66191 2.62853 2.57035 2.83850 2.61754 2.63856 2.04165 2.61528 2.04401 2.04369 2.78080 2.06730 2.05269 2.06722 2.86742 2.05941 2.06545 2.86365 2.06401 2.06080 2.06303 2.06309 2.06686 2.06273 2.06692 2.06378 2.02024 2.04952 2.05679 1.74870 1.74683 1.79074 2.11738 2.14800 2.15377 2.16317 2.07235 2.04977 2.16106 2.12060 2.02922 2.13337 2.05717 2.07228 2.15374 2.08700 2.07383 2.12180 2.06437 2.10537 2.11330 2.11703 2.09054 2.07559 2.07996 2.08122 2.12192 2.14331 1.98471 2.15517 1.92228 1.95605 1.92278 1.89273 1.87497 1.89285 2.05981 2.01305 2.21032 1.95420 1.80891 1.89355 1.94929 1.94921 1.90266 1.91352 1.91133 1.82827 1.94613 1.95867 1.90202 1.93310 1.93889 1.90835 1.89576 1.89756 1.88920 1.92586 1.91560 1.93250 1.89515 1.90105 1.89296 -1.02899 3.03192 1.20107 -0.60055 1.60211 -2.88587 -0.47289 -2.67851 1.80802 -1.41067 1.76603 -0.00208 3.13907 -3.13395 0.00681 -1.29841 2.88121 0.86070 1.76806 -0.37241 -2.41005 -0.00378 3.13829 3.13700 -0.00412 0.00421 -3.13970 -3.13650 0.00277 -0.00503 -3.13816 3.13570 0.00257 -3.12902 -0.00562 0.01212 3.13552 3.14030 0.00083 0.00115 -3.13832 -1.03471 3.13975 1.03051 2.10443 -0.00431 -2.11354 -3.11680 0.04308 -0.01131 -3.13462 3.10833 -0.04656 0.00258 3.13088 0.00581 -3.12216 3.13901 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7.110332 5.767486 10.475339 10.022969 10.337091 2.144282 6.800600 1.093736 7.875386 6.937504 7.509880 5.063242 9.809611 11.106556 9.683673 2.493312 2.525394 6.530289 7.288488 1.776121 1.770809 0.000000 7.602248 3.276399 3.397496 4.155436 4.650987 4.805071 2.718112 6.231011 4.909377 4.242474 5.876006 3.929871 3.718053 5.060694 4.625517 6.140192 6.894944 5.614387 5.930327 2.153588 6.689447 1.091549 3.661254 5.859820 5.162289 6.565299 7.669950 7.469802 6.652449 5.770722 2.496410 3.075177 7.032294 6.268074 7.631866 0.000000 8.562947 4.611654 4.510055 5.462592 5.548920 5.597342 3.378700 6.777035 6.374760 5.497423 7.228720 5.409057 4.965605 6.713865 6.287393 7.229779 8.359695 6.446520 6.806014 2.147831 7.803728 1.093769 4.570489 7.559754 6.855117 8.098183 9.037363 9.006285 7.314495 6.667829 2.517133 2.516807 8.094914 7.573199 8.736972 1.774483 0.000000 7.264426 4.599189 3.965580 4.431118 3.894808 5.151909 2.667630 5.279596 5.009215 3.938166 5.900590 4.166887 3.425579 5.531437 5.183723 5.829053 7.179699 4.915010 6.505907 2.158782 7.259000 1.092106 2.931080 6.487796 5.934262 7.109047 7.869196 7.762433 7.077628 6.611512 3.074280 2.522391 7.353418 6.975750 8.290894 1.776883 1.773539 0.000000 C14H16ClO5PS 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 0 346.6385609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;4;5;6;7;8;3;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0S0P0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.9958,-.0034,.2223;-3.1641,-.2341,1.8977;-3.0203,.2437,.0239;-1.9958,-.6698,-.8659;2.3843,1.1208,-.9959;-4.3422,.135,-.8669;-2.4772,1.7035,-.3348;4.3808,2.0787,-1.1236;2.0679,-1.0268,.0593;1.5678,.0998,-.6132;3.4927,-1.0962,.3441;-.6507,-.7675,-.5422;.2197,.2396,-.9256;1.1465,-2.0294,.4203;-.2008,-1.9062,.129;4.2722,-.0552,-.0546;4.0279,-2.3026,1.0614;3.7492,1.1293,-.7538;-5.3634,-.8848,-.6658;-2.6131,2.8617,.5424;-4.9122,-2.2456,-1.1629;-1.3016,3.115,1.2582;-.138,1.1204,-1.439;1.4902,-2.912,.9425;-.9147,-2.6647,.4197;3.5431,-2.4068,2.0365;5.1014,-2.2427,1.2159;3.8105,-3.209,.4888;-6.2153,-.5109,-1.2333;-5.6251,-.9089,.3951;-3.4283,2.6905,1.2489;-2.8857,3.6825,-.1217;-4.5984,-2.1915,-2.2072;-4.0792,-2.6249,-.5678;-5.7415,-2.9541,-1.0818;-1.0575,2.2752,1.9115;-1.3821,4.0192,1.8683;-.49,3.2531,.5406; 0.4848163 0.1052564 0.0960469 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= 604 RedAO= T EigKep= 1.48D-06 NBF= 604 NBsUse= 601 1.00D-06 EigRej= 5.58D-07 NBFU= 601 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= 613 613 613 613 613 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2119.44430200076 -2119.44430200063 0.000000000127 -2119.44430200 2 2.113646002481e+03 -9.625331597223e+03 3.079596953508e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414782045 LenY= 1414389543 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11766 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= 750000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 74.60% of shell-pairs survive, threshold= 0.20 IRatSp=75. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 4.77D-14 1.00D-09 XBig12= 3.76D+02 1.33D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 4.77D-14 1.00D-09 XBig12= 7.22D+01 1.75D+00. 114 vectors produced by pass 2 Test12= 4.77D-14 1.00D-09 XBig12= 7.76D-01 7.85D-02. 114 vectors produced by pass 3 Test12= 4.77D-14 1.00D-09 XBig12= 5.86D-03 5.28D-03. 114 vectors produced by pass 4 Test12= 4.77D-14 1.00D-09 XBig12= 2.18D-05 3.40D-04. 106 vectors produced by pass 5 Test12= 4.77D-14 1.00D-09 XBig12= 4.78D-08 1.19D-05. 46 vectors produced by pass 6 Test12= 4.77D-14 1.00D-09 XBig12= 6.51D-11 6.21D-07. 3 vectors produced by pass 7 Test12= 4.77D-14 1.00D-09 XBig12= 7.97D-14 2.54D-08. 1 vectors produced by pass 8 Test12= 4.77D-14 1.00D-09 XBig12= 7.03D-17 1.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 726 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.924 27.328 226.464 3.818 -19.441 174.424 448.527 59.342 362.321 3.049 -57.199 298.208 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT64462.900S Thu Sep 5 00:11:43 2024 -101.56722 -88.81851 -77.21719 -19.20477 -19.18254 -19.17091 -19.17063 -19.12046 -10.32409 -10.27425 -10.26963 -10.26131 -10.24853 -10.24820 -10.24063 -10.21959 -10.21121 -10.20163 -10.20087 -10.19751 -10.17857 -10.17509 -9.48169 -7.90650 -7.24654 -7.23656 -7.23585 -6.69726 -5.87090 -5.86312 -5.86300 -4.85965 -4.85910 -4.85763 -1.13930 -1.11975 -1.06945 -1.05640 -1.05289 -0.91005 -0.88945 -0.83528 -0.80086 -0.78891 -0.77505 -0.76619 -0.74784 -0.74090 -0.68181 -0.67797 -0.65370 -0.65105 -0.63071 -0.61148 -0.57071 -0.55563 -0.54022 -0.53762 -0.53067 -0.50354 -0.49902 -0.49116 -0.48274 -0.47633 -0.46741 -0.46411 -0.45476 -0.45370 -0.44638 -0.44426 -0.43980 -0.43436 -0.42213 -0.41272 -0.40929 -0.40344 -0.40011 -0.39699 -0.38601 -0.37872 -0.37630 -0.35856 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2.49992 2.53662 2.53831 2.54120 2.56464 2.56889 2.57858 2.58545 2.59406 2.60734 2.62412 2.62871 2.63455 2.64083 2.65804 2.66708 2.67242 2.69668 2.70648 2.71467 2.72200 2.72703 2.74774 2.75621 2.77330 2.78907 2.79563 2.80329 2.80994 2.82472 2.82694 2.84280 2.84957 2.85726 2.86124 2.87167 2.88238 2.89032 2.89931 2.90776 2.93154 2.95099 2.95960 2.96747 2.97927 2.99526 3.02486 3.05280 3.07467 3.08757 3.09357 3.10479 3.10978 3.13929 3.16475 3.18608 3.19996 3.20952 3.23568 3.26155 3.26805 3.27696 3.29591 3.32949 3.37662 3.38600 3.40678 3.43815 3.44758 3.50116 3.53551 3.57069 3.64767 3.65885 3.70857 3.76482 3.77404 3.79624 3.80106 3.80414 3.81144 3.81750 3.82131 3.82564 3.95076 3.96222 3.97680 4.05576 4.11902 4.15132 4.17593 4.21435 4.21975 4.26508 4.31737 4.51483 4.82455 4.99213 5.04447 5.05850 5.06748 5.10233 5.10424 5.12540 5.17789 5.21584 5.37092 5.43303 5.50881 5.65691 5.70502 5.98799 7.25134 7.99659 9.79063 13.96550 14.01895 14.04060 17.38203 17.39975 17.50336 23.51166 23.69320 23.82667 23.83173 23.86132 23.90937 23.92440 23.94587 23.95999 23.96658 24.00900 24.08210 24.08939 24.16435 25.83086 26.17700 26.65905 49.89215 49.89826 49.92631 49.94705 50.04779 163.37024 189.19735 215.78597 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 Cl S P O O O O O 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 0.431846 -0.104202 -0.274487 -0.059290 -0.083531 0.031516 -0.073169 -0.235915 0.866124 -1.376093 0.389376 -0.091055 -0.083226 -0.357233 -0.034390 -0.095392 -0.398983 0.328270 -0.264961 -0.299376 -0.446625 -0.427035 0.159045 0.139999 0.144367 0.174285 0.178074 0.173542 0.167784 0.186904 0.200406 0.173869 0.160226 0.173429 0.145890 0.174152 0.149626 0.156236 -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 Cl S P O O O O O C C C C C C C C C C C C C C 0.431846 -0.104202 -0.274487 -0.059290 -0.083531 0.031516 -0.073169 -0.235915 0.866124 -1.376093 0.389376 -0.091055 0.075819 -0.217234 0.109977 -0.095392 0.126917 0.328270 0.089727 0.074900 0.032919 0.052979 -0.00000 -1.47808824e+00 -1.40862050e+00 5.07914128e-01 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Coumaphos CONF20 gas Redundant internal coordinates found in file. 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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 626 A 604 A 604 965 626 94 94 2312.6876807738 38 38 38 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 -0.0433415408 0.000000 9.314709 0.000000 9.021681 1.939112 0.000000 8.092813 3.031882 1.635812 0.000000 3.973715 6.402653 5.569538 4.733802 0.000000 10.396101 3.027671 1.597646 2.480592 6.799596 0.000000 8.661087 3.034835 1.598348 2.479186 4.940709 2.494280 0.000000 2.958842 8.450058 7.711117 6.948556 2.218088 8.940634 6.913388 0.000000 4.062328 5.601924 5.244546 4.182930 2.413746 6.580010 5.316695 4.048925 0.000000 4.507249 5.367239 4.634419 3.654552 1.362203 5.915571 4.360181 3.477008 1.404160 0.000000 2.733883 6.889878 6.657173 5.636497 2.817669 8.022997 6.628623 3.608717 1.454718 2.460091 0.000000 6.733761 3.543280 2.637823 1.386972 3.603155 3.814074 3.079703 5.809898 2.796348 2.383066 4.249887 0.000000 5.894096 4.432294 3.376243 2.395584 2.338239 4.563413 3.124861 4.553799 2.447422 1.390959 3.756277 1.385144 0.000000 5.259185 4.897657 4.763039 3.657444 3.668994 6.038815 5.256930 5.451687 1.408621 2.403957 2.526155 2.397650 2.796203 0.000000 6.482808 3.834763 3.547220 2.395920 4.136547 4.723279 4.292621 6.199987 2.434111 2.775409 3.787438 1.396265 2.427609 1.383946 0.000000 1.746483 7.690379 7.299051 6.350066 2.415153 8.654653 6.980324 2.389187 2.411643 2.765754 1.360173 4.997937 4.155527 3.727266 4.844296 0.000000 3.140478 7.530157 7.565552 6.531871 4.318935 8.928520 7.766183 4.908589 2.544265 3.824581 1.502072 5.178523 4.991336 2.964460 4.348385 2.521039 0.000000 2.698691 7.528831 6.871369 6.021161 1.386191 8.153026 6.266798 1.198803 2.852554 2.416181 2.494775 4.795970 3.644006 4.257892 5.059241 1.471538 3.892321 0.000000 11.427875 3.439722 2.690538 3.380377 8.009913 1.457159 3.890892 10.195193 7.467904 7.001014 8.916045 4.715801 5.701062 6.698408 5.322345 9.690500 9.653491 9.332930 0.000000 9.078713 3.424059 2.699743 3.851732 5.510974 3.522851 1.459248 7.232074 6.104494 5.142276 7.279036 4.265890 4.129716 6.170195 5.359315 7.501398 8.428577 6.720091 4.802089 0.000000 11.221907 4.058241 3.344279 3.328194 8.037452 2.465751 4.712801 10.250005 7.190353 6.913366 8.616051 4.553149 5.706905 6.265947 4.897142 9.506812 9.212884 9.304716 1.517372 5.854776 0.000000 8.003112 3.885104 3.566784 4.395299 4.758597 4.758259 2.431462 6.247985 5.472260 4.563689 6.446341 4.328811 3.918081 5.758447 5.262996 6.545318 7.602144 5.788124 6.016468 1.515378 6.901745 0.000000 6.453326 4.703798 3.349133 2.642895 2.560909 4.355898 2.651613 4.630046 3.423631 2.152505 4.612438 2.152003 1.080394 3.876576 3.409201 4.769450 5.943297 3.947083 5.650114 3.617198 5.848065 3.550718 0.000000 5.410987 5.454045 5.581016 4.522213 4.562988 6.824635 6.218906 6.126351 2.160465 3.390793 2.768671 3.374477 3.877767 1.081646 2.129128 4.110341 2.612548 4.930807 7.325895 7.094549 6.772660 6.649744 4.958135 0.000000 7.407868 3.626622 3.612378 2.607907 5.217090 4.608851 4.700201 7.274957 3.421736 3.856500 4.678871 2.143497 3.395837 2.156935 1.081473 5.825658 4.997249 6.125670 4.912974 5.782787 4.319795 5.853043 4.287799 2.473519 0.000000 3.883712 7.051755 7.359012 6.490067 4.794013 8.778885 7.665617 5.550505 2.826645 4.147985 2.141138 5.188949 5.179106 2.915177 4.231581 3.230233 1.093970 4.509158 9.431084 8.239412 9.041893 7.387007 6.170145 2.380417 4.749004 0.000000 2.607979 8.533390 8.577078 7.561655 4.856748 9.958590 8.684019 4.966617 3.466771 4.617271 2.159265 6.193059 5.880447 4.039781 5.422942 2.662149 1.086236 4.132640 10.719022 9.274780 10.292359 8.349014 6.768310 3.682866 6.083264 1.768797 0.000000 3.888702 7.712344 7.667948 6.480411 4.794303 8.915527 8.021548 5.557410 2.825401 4.146317 2.141465 5.189034 5.175651 2.914284 4.232885 3.233348 1.093925 4.513126 9.533914 8.838415 8.929887 8.168133 6.168473 2.382802 4.756962 1.763602 1.768837 0.000000 12.308011 4.380589 3.515357 4.238465 8.756299 2.014968 4.436719 10.908551 8.399301 7.831668 9.852786 5.613265 6.485883 7.696554 6.322754 10.563345 10.648921 10.109975 1.089794 5.244378 2.170752 6.595362 6.295846 8.359154 5.955501 10.464881 11.707553 10.524385 0.000000 11.657428 2.961371 2.872495 3.849609 8.378921 2.080447 4.155357 10.552336 7.701238 7.333014 9.119958 5.063981 6.101221 6.863787 5.521689 9.944238 9.775885 9.661910 1.092990 4.828177 2.173129 5.969004 6.131158 7.412223 5.027123 9.433743 10.840317 9.712413 1.777201 0.000000 9.855144 3.007359 2.766615 4.220943 6.425685 3.441243 2.094517 8.184431 6.741024 5.927910 7.940906 4.783374 4.903349 6.625141 5.727176 8.278595 8.975568 7.613437 4.493729 1.092226 5.690708 2.168595 4.529479 7.461520 5.973657 8.672021 9.853625 9.369194 4.917098 4.302422 0.000000 9.622155 4.415375 3.444581 4.504340 5.924556 3.906587 2.032016 7.508594 6.837350 5.736885 7.983610 4.997491 4.705707 7.012754 6.205295 8.075336 9.220612 7.137305 5.224502 1.090528 6.350878 2.176167 3.981239 7.985627 6.668298 9.114203 10.034579 9.628366 5.468692 5.371457 1.776767 0.000000 11.087266 4.768488 3.660333 3.299726 7.822902 2.697201 4.814195 10.001826 7.136738 6.768603 8.554309 4.514965 5.546768 6.319377 4.987809 9.374687 9.225484 9.100711 2.160665 6.085765 1.091708 7.144000 5.608452 6.892871 4.549070 9.183693 10.286275 8.888974 2.527301 3.077517 6.094905 6.464302 0.000000 10.440424 3.554139 3.114469 2.872590 7.482732 2.788471 4.621205 9.695653 6.382315 6.270209 7.778413 3.899451 5.178188 5.351607 4.005549 8.752861 8.275520 8.684056 2.164833 5.786563 1.091739 6.632899 5.506330 5.777784 3.315273 8.057962 9.360163 7.981602 3.078090 2.502335 5.654871 6.434825 1.773353 0.000000 12.172580 4.787337 4.342003 4.392597 9.090758 3.398071 5.736451 11.304569 8.124232 7.935542 9.526656 5.566807 6.764586 7.110332 5.767486 10.475339 10.022969 10.337091 2.144282 6.800600 1.093736 7.875386 6.937504 7.509880 5.063242 9.809611 11.106556 9.683673 2.493312 2.525394 6.530289 7.288488 1.776121 1.770809 0.000000 7.602248 3.276399 3.397496 4.155436 4.650987 4.805071 2.718112 6.231011 4.909377 4.242474 5.876006 3.929871 3.718053 5.060694 4.625517 6.140192 6.894944 5.614387 5.930327 2.153588 6.689447 1.091549 3.661254 5.859820 5.162289 6.565299 7.669950 7.469802 6.652449 5.770722 2.496410 3.075177 7.032294 6.268074 7.631866 0.000000 8.562947 4.611654 4.510055 5.462592 5.548920 5.597342 3.378700 6.777035 6.374760 5.497423 7.228720 5.409057 4.965605 6.713865 6.287393 7.229779 8.359695 6.446520 6.806014 2.147831 7.803728 1.093769 4.570489 7.559754 6.855117 8.098183 9.037363 9.006285 7.314495 6.667829 2.517133 2.516807 8.094914 7.573199 8.736972 1.774483 0.000000 7.264426 4.599189 3.965580 4.431118 3.894808 5.151909 2.667630 5.279596 5.009215 3.938166 5.900590 4.166887 3.425579 5.531437 5.183723 5.829053 7.179699 4.915010 6.505907 2.158782 7.259000 1.092106 2.931080 6.487796 5.934262 7.109047 7.869196 7.762433 7.077628 6.611512 3.074280 2.522391 7.353418 6.975750 8.290894 1.776883 1.773539 0.000000 C14H16ClO5PS 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 0 346.6385609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;4;5;6;7;8;3;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0S0P0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.9958,-.0034,.2223;-3.1641,-.2341,1.8977;-3.0203,.2437,.0239;-1.9958,-.6698,-.8659;2.3843,1.1208,-.9959;-4.3422,.135,-.8669;-2.4772,1.7035,-.3348;4.3808,2.0787,-1.1236;2.0679,-1.0268,.0593;1.5678,.0998,-.6132;3.4927,-1.0962,.3441;-.6507,-.7675,-.5422;.2197,.2396,-.9256;1.1465,-2.0294,.4203;-.2008,-1.9062,.129;4.2722,-.0552,-.0546;4.0279,-2.3026,1.0614;3.7492,1.1293,-.7538;-5.3634,-.8848,-.6658;-2.6131,2.8617,.5424;-4.9122,-2.2456,-1.1629;-1.3016,3.115,1.2582;-.138,1.1204,-1.439;1.4902,-2.912,.9425;-.9147,-2.6647,.4197;3.5431,-2.4068,2.0365;5.1014,-2.2427,1.2159;3.8105,-3.209,.4888;-6.2153,-.5109,-1.2333;-5.6251,-.9089,.3951;-3.4283,2.6905,1.2489;-2.8857,3.6825,-.1217;-4.5984,-2.1915,-2.2072;-4.0792,-2.6249,-.5678;-5.7415,-2.9541,-1.0818;-1.0575,2.2752,1.9115;-1.3821,4.0192,1.8683;-.49,3.2531,.5406; 0.4848163 0.1052564 0.0960469 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= 604 RedAO= T EigKep= 1.48D-06 NBF= 604 NBsUse= 601 1.00D-06 EigRej= 5.58D-07 NBFU= 601 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= 613 613 613 613 613 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2119.44430200076 -2119.44430200 1 2.113646002461e+03 -9.625331597034e+03 3.079596953339e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414782045 LenY= 1414389543 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. PT455S Thu Sep 5 00:12:41 2024 -101.56722 -88.81851 -77.21719 -19.20477 -19.18254 -19.17091 -19.17063 -19.12046 -10.32409 -10.27425 -10.26963 -10.26131 -10.24853 -10.24820 -10.24063 -10.21959 -10.21121 -10.20163 -10.20087 -10.19751 -10.17857 -10.17509 -9.48169 -7.90650 -7.24654 -7.23656 -7.23585 -6.69726 -5.87090 -5.86312 -5.86300 -4.85965 -4.85910 -4.85763 -1.13930 -1.11975 -1.06945 -1.05640 -1.05289 -0.91005 -0.88945 -0.83528 -0.80086 -0.78891 -0.77505 -0.76619 -0.74784 -0.74090 -0.68181 -0.67797 -0.65370 -0.65105 -0.63071 -0.61148 -0.57071 -0.55563 -0.54022 -0.53762 -0.53067 -0.50354 -0.49902 -0.49116 -0.48274 -0.47633 -0.46741 -0.46411 -0.45476 -0.45370 -0.44638 -0.44426 -0.43980 -0.43436 -0.42213 -0.41272 -0.40929 -0.40344 -0.40011 -0.39699 -0.38601 -0.37872 -0.37630 -0.35856 -0.35681 -0.34934 -0.34439 -0.34358 -0.32820 -0.32592 -0.31066 -0.29914 -0.27469 -0.26009 -0.25819 -0.24843 -0.08608 -0.03723 -0.02431 -0.01137 -0.00456 0.00297 0.00452 0.01130 0.01444 0.01740 0.02101 0.02711 0.02950 0.03238 0.03413 0.03952 0.04404 0.04869 0.05055 0.05428 0.05532 0.05993 0.06422 0.06555 0.06730 0.06846 0.07400 0.07557 0.07846 0.08223 0.08415 0.08818 0.08969 0.09440 0.10030 0.10187 0.10668 0.10796 0.11205 0.11251 0.11755 0.12087 0.12195 0.12517 0.12743 0.13004 0.13558 0.14044 0.14199 0.14566 0.14600 0.14977 0.15141 0.15800 0.16365 0.16391 0.16813 0.16875 0.17262 0.17991 0.18250 0.18315 0.18525 0.18800 0.19249 0.19329 0.19714 0.20082 0.20231 0.20419 0.20630 0.21025 0.21306 0.21612 0.21950 0.22047 0.22329 0.23183 0.23371 0.23923 0.24175 0.24295 0.24690 0.24944 0.25130 0.25558 0.25842 0.26217 0.26457 0.26718 0.27380 0.27669 0.28131 0.28199 0.28717 0.29139 0.29496 0.29763 0.30083 0.30240 0.30873 0.30937 0.31581 0.31800 0.32085 0.32779 0.32984 0.33166 0.33788 0.34373 0.34552 0.34866 0.35303 0.35467 0.36260 0.36622 0.37384 0.37770 0.38124 0.39033 0.39514 0.40017 0.41116 0.41244 0.41459 0.41787 0.41994 0.42547 0.43198 0.43248 0.44208 0.44434 0.45097 0.46201 0.46942 0.47958 0.48179 0.49560 0.50151 0.50260 0.51550 0.51917 0.52414 0.53025 0.53136 0.54180 0.54871 0.55319 0.55722 0.56594 0.56957 0.57635 0.58441 0.58813 0.59171 0.60163 0.60562 0.61246 0.61552 0.62239 0.62363 0.63210 0.64249 0.64815 0.65650 0.65846 0.66794 0.67239 0.67854 0.68152 0.68630 0.69031 0.69368 0.70087 0.70109 0.70978 0.71395 0.71678 0.72092 0.72547 0.72974 0.73493 0.74084 0.74611 0.75747 0.76239 0.77890 0.78601 0.79970 0.80536 0.82549 0.83570 0.84438 0.84625 0.84993 0.85750 0.86321 0.86431 0.87598 0.88371 0.88879 0.89486 0.90203 0.91660 0.92200 0.92424 0.93280 0.93597 0.94998 0.95454 0.95876 0.96771 0.97408 0.97953 0.98002 0.98969 0.99793 1.00847 1.01497 1.01866 1.03116 1.03646 1.04553 1.05743 1.06619 1.07326 1.07465 1.08367 1.09893 1.11010 1.11161 1.13121 1.14294 1.15567 1.15725 1.16596 1.19132 1.19653 1.20483 1.21753 1.22039 1.22245 1.23246 1.24115 1.25769 1.26048 1.26567 1.27989 1.29693 1.30704 1.31659 1.33196 1.33931 1.34618 1.36800 1.38572 1.39239 1.40209 1.41159 1.41378 1.43343 1.45224 1.45680 1.46588 1.47232 1.47947 1.48622 1.49986 1.52248 1.52591 1.52913 1.53060 1.53928 1.54902 1.55989 1.56766 1.57038 1.57272 1.58013 1.58185 1.59230 1.60654 1.61158 1.62673 1.63178 1.63952 1.64693 1.65291 1.66282 1.67196 1.67775 1.68737 1.69466 1.71079 1.72234 1.72549 1.74392 1.74634 1.75110 1.75768 1.76544 1.77415 1.79710 1.80325 1.81308 1.81563 1.82864 1.83684 1.83897 1.84709 1.85422 1.85807 1.86972 1.87877 1.89659 1.91141 1.91217 1.91940 1.93338 1.95270 1.96270 1.97216 1.98737 1.99549 2.00221 2.00711 2.01814 2.03972 2.05200 2.05750 2.06157 2.09215 2.10554 2.10794 2.12081 2.14875 2.16935 2.18450 2.19384 2.20095 2.20652 2.24688 2.25367 2.26837 2.27619 2.28412 2.30094 2.30909 2.31348 2.32337 2.35015 2.38786 2.41084 2.43563 2.45121 2.46061 2.47649 2.48381 2.48914 2.49342 2.49508 2.49992 2.53662 2.53831 2.54120 2.56464 2.56889 2.57858 2.58545 2.59406 2.60734 2.62412 2.62871 2.63455 2.64083 2.65804 2.66708 2.67242 2.69668 2.70648 2.71467 2.72200 2.72703 2.74774 2.75621 2.77330 2.78907 2.79563 2.80329 2.80994 2.82472 2.82694 2.84280 2.84957 2.85726 2.86124 2.87167 2.88238 2.89032 2.89931 2.90776 2.93154 2.95099 2.95960 2.96747 2.97927 2.99526 3.02486 3.05280 3.07467 3.08757 3.09357 3.10479 3.10978 3.13929 3.16475 3.18608 3.19996 3.20952 3.23568 3.26155 3.26805 3.27696 3.29591 3.32949 3.37662 3.38600 3.40678 3.43815 3.44758 3.50116 3.53551 3.57069 3.64767 3.65885 3.70857 3.76482 3.77404 3.79624 3.80106 3.80414 3.81144 3.81750 3.82131 3.82564 3.95076 3.96222 3.97680 4.05576 4.11902 4.15132 4.17593 4.21435 4.21975 4.26508 4.31737 4.51483 4.82455 4.99213 5.04447 5.05850 5.06748 5.10233 5.10424 5.12540 5.17789 5.21584 5.37092 5.43303 5.50881 5.65691 5.70502 5.98799 7.25134 7.99659 9.79063 13.96550 14.01895 14.04060 17.38203 17.39975 17.50336 23.51166 23.69320 23.82667 23.83173 23.86132 23.90937 23.92440 23.94587 23.95999 23.96658 24.00900 24.08210 24.08939 24.16435 25.83086 26.17700 26.65905 49.89215 49.89826 49.92631 49.94705 50.04779 163.37024 189.19735 215.78597 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 Cl S P O O O O O 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 0.431846 -0.104202 -0.274487 -0.059290 -0.083531 0.031516 -0.073169 -0.235915 0.866124 -1.376093 0.389376 -0.091055 -0.083226 -0.357233 -0.034390 -0.095392 -0.398983 0.328270 -0.264961 -0.299376 -0.446625 -0.427035 0.159045 0.139999 0.144367 0.174285 0.178074 0.173542 0.167784 0.186904 0.200406 0.173869 0.160226 0.173429 0.145890 0.174152 0.149626 0.156236 -0.00000 -3.7569 -3.5804 1.2910 5.3479 -155.2432 -141.4945 -157.3186 -17.4417 13.3208 4.5479 -3.8911 9.8576 -5.9664 -17.4417 13.3208 4.5479 -190.1620 9.7502 -16.1145 -46.6873 -93.8197 8.0753 8.5741 1.9947 21.0045 -4.8108 -10993.1404 -2106.5721 -931.5844 -147.9904 331.8621 -151.1324 13.2277 46.7942 -8.5884 -2227.3238 -2093.7440 -527.3521 96.5176 56.9195 -21.2487 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON06 ALCAMI 2024-09-05T00:00:00.000 0 Wavefunction Coumaphos CONF20 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2119.444302 RMSD=7.907e-09 Dipole=-1.3892343,0.054307,1.579244 Quadrupole=-2.5443215,-1.0004987,3.5448202,6.8557019,15.691174,-3.9134942 PG=C01 [X(C14H16Cl1O5P1S1)] 0 5.847412464 1.0106791679 -0.3371814768 0 -3.3806587061 1.4617470995 0.8473201787 0 -3.0774868174 -0.2607228249 0.0098599467 0 -1.8824263844 -1.1675649407 0.6620484988 0 2.3028419843 -0.4221437441 -1.4204398193 0 -4.2785511993 -1.3138956254 0.0371419876 0 -2.6345976553 -0.2765912666 -1.5258197558 0 4.2049906295 -0.123251217 -2.5215340781 0 2.0713562285 0.1758315201 0.906577596 0 1.5465508466 -0.3368088093 -0.2906876408 0 3.4569131476 0.6184233917 0.9300069509 0 -0.5774651434 -0.702109073 0.7262268132 0 0.2334584177 -0.7839484028 -0.3937417876 0 1.211965615 0.2302748954 2.021341344 0 -0.1010420702 -0.1992135568 1.9385278951 0 4.1764372258 0.5164552277 -0.2197575796 0 4.0189366436 1.1645052933 2.2114687767 0 3.6265288132 -0.0145153642 -1.4771741459 0 -5.2177226175 -1.4310398298 1.1450893025 0 -2.971180982 0.7733348225 -2.4817331852 0 -4.592050057 -2.1079321443 2.3503978493 0 -1.7746150365 1.6810221661 -2.6834837097 0 -0.1452084616 -1.1685112026 -1.329676551 0 1.5760999493 0.621365711 2.9617733949 0 -0.7698179187 -0.1430078002 2.7865629445 0 3.4421584429 2.0361529009 2.5344684311 0 5.0591102025 1.4598338005 2.1078944489 0 3.9494562217 0.4136534026 3.0039745604 0 -6.0332424875 -2.0224226438 0.729344309 0 -5.5904824857 -0.4333271215 1.3905429895 0 -3.8395375916 1.3295927246 -2.1218837761 0 -3.2438373456 0.2414208449 -3.3938609246 0 -4.1723386181 -3.0774268106 2.075173258 0 -3.7977823427 -1.492968792 2.7780112977 0 -5.3567310342 -2.2613397909 3.1172006199 0 -1.527290211 2.1953295842 -1.753001051 0 -2.0038481823 2.4309479672 -3.4459763869 0 -0.9056019081 1.1074236232 -3.0128727915 Gaussian 16 5-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C14H16ClO5PS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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 0 346.6385609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;4;5;6;7;8;3;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0S0P0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.8474,1.0107,-.3372;-3.3807,1.4617,.8473;-3.0775,-.2607,.0099;-1.8824,-1.1676,.662;2.3028,-.4221,-1.4204;-4.2786,-1.3139,.0371;-2.6346,-.2766,-1.5258;4.205,-.1233,-2.5215;2.0714,.1758,.9066;1.5466,-.3368,-.2907;3.4569,.6184,.93;-.5775,-.7021,.7262;.2335,-.7839,-.3937;1.212,.2303,2.0213;-.101,-.1992,1.9385;4.1764,.5165,-.2198;4.0189,1.1645,2.2115;3.6265,-.0145,-1.4772;-5.2177,-1.431,1.1451;-2.9712,.7733,-2.4817;-4.5921,-2.1079,2.3504;-1.7746,1.681,-2.6835;-.1452,-1.1685,-1.3297;1.5761,.6214,2.9618;-.7698,-.143,2.7866;3.4422,2.0362,2.5345;5.0591,1.4598,2.1079;3.9495,.4137,3.004;-6.0332,-2.0224,.7293;-5.5905,-.4333,1.3905;-3.8395,1.3296,-2.1219;-3.2438,.2414,-3.3939;-4.1723,-3.0774,2.0752;-3.7978,-1.493,2.778;-5.3567,-2.2613,3.1172;-1.5273,2.1953,-1.753;-2.0038,2.4309,-3.446;-.9056,1.1074,-3.0129; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 Coumaphos CONF20 gas 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 35 32 31 16 16 16 16 16 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 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 3 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 626 A 604 A 604 965 626 94 94 2312.6876807738 38 38 38 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 -0.0433415408 0.000000 9.314709 0.000000 9.021681 1.939112 0.000000 8.092813 3.031882 1.635812 0.000000 3.973715 6.402653 5.569538 4.733802 0.000000 10.396101 3.027671 1.597646 2.480592 6.799596 0.000000 8.661087 3.034835 1.598348 2.479186 4.940709 2.494280 0.000000 2.958842 8.450058 7.711117 6.948556 2.218088 8.940634 6.913388 0.000000 4.062328 5.601924 5.244546 4.182930 2.413746 6.580010 5.316695 4.048925 0.000000 4.507249 5.367239 4.634419 3.654552 1.362203 5.915571 4.360181 3.477008 1.404160 0.000000 2.733883 6.889878 6.657173 5.636497 2.817669 8.022997 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2.144282 6.800600 1.093736 7.875386 6.937504 7.509880 5.063242 9.809611 11.106556 9.683673 2.493312 2.525394 6.530289 7.288488 1.776121 1.770809 0.000000 7.602248 3.276399 3.397496 4.155436 4.650987 4.805071 2.718112 6.231011 4.909377 4.242474 5.876006 3.929871 3.718053 5.060694 4.625517 6.140192 6.894944 5.614387 5.930327 2.153588 6.689447 1.091549 3.661254 5.859820 5.162289 6.565299 7.669950 7.469802 6.652449 5.770722 2.496410 3.075177 7.032294 6.268074 7.631866 0.000000 8.562947 4.611654 4.510055 5.462592 5.548920 5.597342 3.378700 6.777035 6.374760 5.497423 7.228720 5.409057 4.965605 6.713865 6.287393 7.229779 8.359695 6.446520 6.806014 2.147831 7.803728 1.093769 4.570489 7.559754 6.855117 8.098183 9.037363 9.006285 7.314495 6.667829 2.517133 2.516807 8.094914 7.573199 8.736972 1.774483 0.000000 7.264426 4.599189 3.965580 4.431118 3.894808 5.151909 2.667630 5.279596 5.009215 3.938166 5.900590 4.166887 3.425579 5.531437 5.183723 5.829053 7.179699 4.915010 6.505907 2.158782 7.259000 1.092106 2.931080 6.487796 5.934262 7.109047 7.869196 7.762433 7.077628 6.611512 3.074280 2.522391 7.353418 6.975750 8.290894 1.776883 1.773539 0.000000 C14H16ClO5PS 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 0 346.6385609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;4;5;6;7;8;3;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0S0P0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.9958,-.0034,.2223;-3.1641,-.2341,1.8977;-3.0203,.2437,.0239;-1.9958,-.6698,-.8659;2.3843,1.1208,-.9959;-4.3422,.135,-.8669;-2.4772,1.7035,-.3348;4.3808,2.0787,-1.1236;2.0679,-1.0268,.0593;1.5678,.0998,-.6132;3.4927,-1.0962,.3441;-.6507,-.7675,-.5422;.2197,.2396,-.9256;1.1465,-2.0294,.4203;-.2008,-1.9062,.129;4.2722,-.0552,-.0546;4.0279,-2.3026,1.0614;3.7492,1.1293,-.7538;-5.3634,-.8848,-.6658;-2.6131,2.8617,.5424;-4.9122,-2.2456,-1.1629;-1.3016,3.115,1.2582;-.138,1.1204,-1.439;1.4902,-2.912,.9425;-.9147,-2.6647,.4197;3.5431,-2.4068,2.0365;5.1014,-2.2427,1.2159;3.8105,-3.209,.4888;-6.2153,-.5109,-1.2333;-5.6251,-.9089,.3951;-3.4283,2.6905,1.2489;-2.8857,3.6825,-.1217;-4.5984,-2.1915,-2.2072;-4.0792,-2.6249,-.5678;-5.7415,-2.9541,-1.0818;-1.0575,2.2752,1.9115;-1.3821,4.0192,1.8683;-.49,3.2531,.5406; 0.4848163 0.1052564 0.0960469 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= 604 RedAO= T EigKep= 1.48D-06 NBF= 604 NBsUse= 601 1.00D-06 EigRej= 5.58D-07 NBFU= 601 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= 613 613 613 613 613 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2119.44430200075 -2119.44430200 1 2.113646002461e+03 -9.625331597034e+03 3.079596953339e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414782045 LenY= 1414389543 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 4.0501 306.13 0.3392 0.000 91 95 0.13143 94 95 0.66941 -2119.29546532 2 Singlet-A 4.1534 298.51 0.0113 0.000 92 95 0.10965 93 95 0.68337 3 Singlet-A 4.2369 292.63 0.0196 0.000 92 95 0.68431 93 95 -0.11021 4 Singlet-A 4.5041 275.27 0.0635 0.000 91 95 0.63664 94 95 -0.13473 94 96 -0.22402 5 Singlet-A 4.6328 267.62 0.0002 0.000 90 95 0.68633 90 97 -0.14182 6 Singlet-A 5.1834 239.19 0.0284 0.000 91 95 0.21203 91 96 -0.11734 91 97 -0.17792 93 96 0.13768 93 97 0.10763 94 96 0.55509 94 97 -0.23447 7 Singlet-A 5.3785 230.52 0.0257 0.000 92 96 -0.19975 93 96 0.63272 94 96 -0.15778 94 97 -0.13553 8 Singlet-A 5.3966 229.74 0.0267 0.000 89 95 0.47404 93 96 0.19833 94 96 0.13179 94 97 0.45055 9 Singlet-A 5.4493 227.52 0.0088 0.000 92 96 0.66709 93 96 0.16104 10 Singlet-A 5.5534 223.26 0.0000 0.000 88 95 0.70021 PT23961.200S Thu Sep 5 01:02:49 2024 -101.56722 -88.81851 -77.21719 -19.20477 -19.18254 -19.17091 -19.17063 -19.12046 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1.57038 1.57272 1.58013 1.58185 1.59230 1.60654 1.61158 1.62673 1.63178 1.63952 1.64693 1.65291 1.66282 1.67196 1.67775 1.68737 1.69466 1.71079 1.72234 1.72549 1.74392 1.74634 1.75110 1.75768 1.76544 1.77415 1.79710 1.80325 1.81308 1.81563 1.82864 1.83684 1.83897 1.84709 1.85422 1.85807 1.86972 1.87877 1.89659 1.91141 1.91217 1.91940 1.93338 1.95270 1.96270 1.97216 1.98737 1.99549 2.00221 2.00711 2.01814 2.03972 2.05200 2.05750 2.06157 2.09215 2.10554 2.10794 2.12081 2.14875 2.16935 2.18450 2.19384 2.20095 2.20652 2.24688 2.25367 2.26837 2.27619 2.28412 2.30094 2.30909 2.31348 2.32337 2.35015 2.38786 2.41084 2.43563 2.45121 2.46061 2.47649 2.48381 2.48914 2.49342 2.49508 2.49992 2.53662 2.53831 2.54120 2.56464 2.56889 2.57858 2.58545 2.59406 2.60734 2.62412 2.62871 2.63455 2.64083 2.65804 2.66708 2.67242 2.69668 2.70648 2.71467 2.72200 2.72703 2.74774 2.75621 2.77330 2.78907 2.79563 2.80329 2.80994 2.82472 2.82694 2.84280 2.84957 2.85726 2.86124 2.87167 2.88238 2.89032 2.89931 2.90776 2.93154 2.95099 2.95960 2.96747 2.97927 2.99526 3.02486 3.05280 3.07467 3.08757 3.09357 3.10479 3.10978 3.13929 3.16475 3.18608 3.19996 3.20952 3.23568 3.26155 3.26805 3.27696 3.29591 3.32949 3.37662 3.38600 3.40678 3.43815 3.44758 3.50116 3.53551 3.57069 3.64767 3.65885 3.70857 3.76482 3.77404 3.79624 3.80106 3.80414 3.81144 3.81750 3.82131 3.82564 3.95076 3.96222 3.97680 4.05576 4.11902 4.15132 4.17593 4.21435 4.21975 4.26508 4.31737 4.51483 4.82455 4.99213 5.04447 5.05850 5.06748 5.10233 5.10424 5.12540 5.17789 5.21584 5.37092 5.43303 5.50881 5.65691 5.70502 5.98799 7.25134 7.99659 9.79063 13.96550 14.01895 14.04060 17.38203 17.39975 17.50336 23.51166 23.69320 23.82667 23.83173 23.86132 23.90937 23.92440 23.94587 23.95999 23.96658 24.00900 24.08210 24.08939 24.16435 25.83086 26.17700 26.65905 49.89215 49.89826 49.92631 49.94705 50.04779 163.37024 189.19735 215.78597 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 Cl S P O O O O O 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 0.431846 -0.104202 -0.274487 -0.059290 -0.083531 0.031516 -0.073169 -0.235915 0.866124 -1.376093 0.389376 -0.091055 -0.083226 -0.357233 -0.034390 -0.095392 -0.398983 0.328270 -0.264961 -0.299376 -0.446625 -0.427035 0.159045 0.139999 0.144367 0.174285 0.178074 0.173542 0.167784 0.186904 0.200406 0.173869 0.160226 0.173429 0.145890 0.174152 0.149626 0.156236 -0.00000 -3.7569 -3.5804 1.2910 5.3479 -155.2432 -141.4945 -157.3186 -17.4417 13.3208 4.5479 -3.8911 9.8576 -5.9664 -17.4417 13.3208 4.5479 -190.1620 9.7502 -16.1145 -46.6873 -93.8197 8.0753 8.5741 1.9947 21.0045 -4.8108 -10993.1404 -2106.5721 -931.5844 -147.9904 331.8621 -151.1324 13.2277 46.7942 -8.5884 -2227.3238 -2093.7440 -527.3521 96.5176 56.9195 -21.2487 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON06 ALCAMI 2024-09-05T00:00:00.000 0 Electronic spectrum CoumaphosCONF20 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2119.444302 RMSD=7.654e-09 PG=C01 [X(C14H16Cl1O5P1S1)] 0 5.847412464 1.0106791679 -0.3371814768 0 -3.3806587061 1.4617470995 0.8473201787 0 -3.0774868174 -0.2607228249 0.0098599467 0 -1.8824263844 -1.1675649407 0.6620484988 0 2.3028419843 -0.4221437441 -1.4204398193 0 -4.2785511993 -1.3138956254 0.0371419876 0 -2.6345976553 -0.2765912666 -1.5258197558 0 4.2049906295 -0.123251217 -2.5215340781 0 2.0713562285 0.1758315201 0.906577596 0 1.5465508466 -0.3368088093 -0.2906876408 0 3.4569131476 0.6184233917 0.9300069509 0 -0.5774651434 -0.702109073 0.7262268132 0 0.2334584177 -0.7839484028 -0.3937417876 0 1.211965615 0.2302748954 2.021341344 0 -0.1010420702 -0.1992135568 1.9385278951 0 4.1764372258 0.5164552277 -0.2197575796 0 4.0189366436 1.1645052933 2.2114687767 0 3.6265288132 -0.0145153642 -1.4771741459 0 -5.2177226175 -1.4310398298 1.1450893025 0 -2.971180982 0.7733348225 -2.4817331852 0 -4.592050057 -2.1079321443 2.3503978493 0 -1.7746150365 1.6810221661 -2.6834837097 0 -0.1452084616 -1.1685112026 -1.329676551 0 1.5760999493 0.621365711 2.9617733949 0 -0.7698179187 -0.1430078002 2.7865629445 0 3.4421584429 2.0361529009 2.5344684311 0 5.0591102025 1.4598338005 2.1078944489 0 3.9494562217 0.4136534026 3.0039745604 0 -6.0332424875 -2.0224226438 0.729344309 0 -5.5904824857 -0.4333271215 1.3905429895 0 -3.8395375916 1.3295927246 -2.1218837761 0 -3.2438373456 0.2414208449 -3.3938609246 0 -4.1723386181 -3.0774268106 2.075173258 0 -3.7977823427 -1.492968792 2.7780112977 0 -5.3567310342 -2.2613397909 3.1172006199 0 -1.527290211 2.1953295842 -1.753001051 0 -2.0038481823 2.4309479672 -3.4459763869 0 -0.9056019081 1.1074236232 -3.0128727915 Gaussian 16 5-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C14H16ClO5PS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 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 0 346.6385609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;4;5;6;7;8;3;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0S0P0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.8474,1.0107,-.3372;-3.3807,1.4617,.8473;-3.0775,-.2607,.0099;-1.8824,-1.1676,.662;2.3028,-.4221,-1.4204;-4.2786,-1.3139,.0371;-2.6346,-.2766,-1.5258;4.205,-.1233,-2.5215;2.0714,.1758,.9066;1.5466,-.3368,-.2907;3.4569,.6184,.93;-.5775,-.7021,.7262;.2335,-.7839,-.3937;1.212,.2303,2.0213;-.101,-.1992,1.9385;4.1764,.5165,-.2198;4.0189,1.1645,2.2115;3.6265,-.0145,-1.4772;-5.2177,-1.431,1.1451;-2.9712,.7733,-2.4817;-4.5921,-2.1079,2.3504;-1.7746,1.681,-2.6835;-.1452,-1.1685,-1.3297;1.5761,.6214,2.9618;-.7698,-.143,2.7866;3.4422,2.0362,2.5345;5.0591,1.4598,2.1079;3.9495,.4137,3.004;-6.0332,-2.0224,.7293;-5.5905,-.4333,1.3905;-3.8395,1.3296,-2.1219;-3.2438,.2414,-3.3939;-4.1723,-3.0774,2.0752;-3.7978,-1.493,2.778;-5.3567,-2.2613,3.1172;-1.5273,2.1953,-1.753;-2.0038,2.4309,-3.446;-.9056,1.1074,-3.0129; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Coumaphos CONF20 gas 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 35 32 31 16 16 16 16 16 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 34.9688527 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 3 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1158 A 1026 A 1026 1497 1158 94 94 2312.6876807738 38 38 38 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 -0.0433415408 0.000000 9.314709 0.000000 9.021681 1.939112 0.000000 8.092813 3.031882 1.635812 0.000000 3.973715 6.402653 5.569538 4.733802 0.000000 10.396101 3.027671 1.597646 2.480592 6.799596 0.000000 8.661087 3.034835 1.598348 2.479186 4.940709 2.494280 0.000000 2.958842 8.450058 7.711117 6.948556 2.218088 8.940634 6.913388 0.000000 4.062328 5.601924 5.244546 4.182930 2.413746 6.580010 5.316695 4.048925 0.000000 4.507249 5.367239 4.634419 3.654552 1.362203 5.915571 4.360181 3.477008 1.404160 0.000000 2.733883 6.889878 6.657173 5.636497 2.817669 8.022997 6.628623 3.608717 1.454718 2.460091 0.000000 6.733761 3.543280 2.637823 1.386972 3.603155 3.814074 3.079703 5.809898 2.796348 2.383066 4.249887 0.000000 5.894096 4.432294 3.376243 2.395584 2.338239 4.563413 3.124861 4.553799 2.447422 1.390959 3.756277 1.385144 0.000000 5.259185 4.897657 4.763039 3.657444 3.668994 6.038815 5.256930 5.451687 1.408621 2.403957 2.526155 2.397650 2.796203 0.000000 6.482808 3.834763 3.547220 2.395920 4.136547 4.723279 4.292621 6.199987 2.434111 2.775409 3.787438 1.396265 2.427609 1.383946 0.000000 1.746483 7.690379 7.299051 6.350066 2.415153 8.654653 6.980324 2.389187 2.411643 2.765754 1.360173 4.997937 4.155527 3.727266 4.844296 0.000000 3.140478 7.530157 7.565552 6.531871 4.318935 8.928520 7.766183 4.908589 2.544265 3.824581 1.502072 5.178523 4.991336 2.964460 4.348385 2.521039 0.000000 2.698691 7.528831 6.871369 6.021161 1.386191 8.153026 6.266798 1.198803 2.852554 2.416181 2.494775 4.795970 3.644006 4.257892 5.059241 1.471538 3.892321 0.000000 11.427875 3.439722 2.690538 3.380377 8.009913 1.457159 3.890892 10.195193 7.467904 7.001014 8.916045 4.715801 5.701062 6.698408 5.322345 9.690500 9.653491 9.332930 0.000000 9.078713 3.424059 2.699743 3.851732 5.510974 3.522851 1.459248 7.232074 6.104494 5.142276 7.279036 4.265890 4.129716 6.170195 5.359315 7.501398 8.428577 6.720091 4.802089 0.000000 11.221907 4.058241 3.344279 3.328194 8.037452 2.465751 4.712801 10.250005 7.190353 6.913366 8.616051 4.553149 5.706905 6.265947 4.897142 9.506812 9.212884 9.304716 1.517372 5.854776 0.000000 8.003112 3.885104 3.566784 4.395299 4.758597 4.758259 2.431462 6.247985 5.472260 4.563689 6.446341 4.328811 3.918081 5.758447 5.262996 6.545318 7.602144 5.788124 6.016468 1.515378 6.901745 0.000000 6.453326 4.703798 3.349133 2.642895 2.560909 4.355898 2.651613 4.630046 3.423631 2.152505 4.612438 2.152003 1.080394 3.876576 3.409201 4.769450 5.943297 3.947083 5.650114 3.617198 5.848065 3.550718 0.000000 5.410987 5.454045 5.581016 4.522213 4.562988 6.824635 6.218906 6.126351 2.160465 3.390793 2.768671 3.374477 3.877767 1.081646 2.129128 4.110341 2.612548 4.930807 7.325895 7.094549 6.772660 6.649744 4.958135 0.000000 7.407868 3.626622 3.612378 2.607907 5.217090 4.608851 4.700201 7.274957 3.421736 3.856500 4.678871 2.143497 3.395837 2.156935 1.081473 5.825658 4.997249 6.125670 4.912974 5.782787 4.319795 5.853043 4.287799 2.473519 0.000000 3.883712 7.051755 7.359012 6.490067 4.794013 8.778885 7.665617 5.550505 2.826645 4.147985 2.141138 5.188949 5.179106 2.915177 4.231581 3.230233 1.093970 4.509158 9.431084 8.239412 9.041893 7.387007 6.170145 2.380417 4.749004 0.000000 2.607979 8.533390 8.577078 7.561655 4.856748 9.958590 8.684019 4.966617 3.466771 4.617271 2.159265 6.193059 5.880447 4.039781 5.422942 2.662149 1.086236 4.132640 10.719022 9.274780 10.292359 8.349014 6.768310 3.682866 6.083264 1.768797 0.000000 3.888702 7.712344 7.667948 6.480411 4.794303 8.915527 8.021548 5.557410 2.825401 4.146317 2.141465 5.189034 5.175651 2.914284 4.232885 3.233348 1.093925 4.513126 9.533914 8.838415 8.929887 8.168133 6.168473 2.382802 4.756962 1.763602 1.768837 0.000000 12.308011 4.380589 3.515357 4.238465 8.756299 2.014968 4.436719 10.908551 8.399301 7.831668 9.852786 5.613265 6.485883 7.696554 6.322754 10.563345 10.648921 10.109975 1.089794 5.244378 2.170752 6.595362 6.295846 8.359154 5.955501 10.464881 11.707553 10.524385 0.000000 11.657428 2.961371 2.872495 3.849609 8.378921 2.080447 4.155357 10.552336 7.701238 7.333014 9.119958 5.063981 6.101221 6.863787 5.521689 9.944238 9.775885 9.661910 1.092990 4.828177 2.173129 5.969004 6.131158 7.412223 5.027123 9.433743 10.840317 9.712413 1.777201 0.000000 9.855144 3.007359 2.766615 4.220943 6.425685 3.441243 2.094517 8.184431 6.741024 5.927910 7.940906 4.783374 4.903349 6.625141 5.727176 8.278595 8.975568 7.613437 4.493729 1.092226 5.690708 2.168595 4.529479 7.461520 5.973657 8.672021 9.853625 9.369194 4.917098 4.302422 0.000000 9.622155 4.415375 3.444581 4.504340 5.924556 3.906587 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7.259000 1.092106 2.931080 6.487796 5.934262 7.109047 7.869196 7.762433 7.077628 6.611512 3.074280 2.522391 7.353418 6.975750 8.290894 1.776883 1.773539 0.000000 C14H16ClO5PS 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 0 346.6385609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;4;5;6;7;8;3;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0S0P0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.9958,-.0034,.2223;-3.1641,-.2341,1.8977;-3.0203,.2437,.0239;-1.9958,-.6698,-.8659;2.3843,1.1208,-.9959;-4.3422,.135,-.8669;-2.4772,1.7035,-.3348;4.3808,2.0787,-1.1236;2.0679,-1.0268,.0593;1.5678,.0998,-.6132;3.4927,-1.0962,.3441;-.6507,-.7675,-.5422;.2197,.2396,-.9256;1.1465,-2.0294,.4203;-.2008,-1.9062,.129;4.2722,-.0552,-.0546;4.0279,-2.3026,1.0614;3.7492,1.1293,-.7538;-5.3634,-.8848,-.6658;-2.6131,2.8617,.5424;-4.9122,-2.2456,-1.1629;-1.3016,3.115,1.2582;-.138,1.1204,-1.439;1.4902,-2.912,.9425;-.9147,-2.6647,.4197;3.5431,-2.4068,2.0365;5.1014,-2.2427,1.2159;3.8105,-3.209,.4888;-6.2153,-.5109,-1.2333;-5.6251,-.9089,.3951;-3.4283,2.6905,1.2489;-2.8857,3.6825,-.1217;-4.5984,-2.1915,-2.2072;-4.0792,-2.6249,-.5678;-5.7415,-2.9541,-1.0818;-1.0575,2.2752,1.9115;-1.3821,4.0192,1.8683;-.49,3.2531,.5406; 0.4848163 0.1052564 0.0960469 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= 1026 RedAO= T EigKep= 1.19D-06 NBF= 1026 NBsUse= 1021 1.00D-06 EigRej= 9.43D-07 NBFU= 1021 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= 1126 1126 1126 1126 1126 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2119.44871944598 -2119.55332008333 -0.104600637353 -2119.54965256317 0.003667520168 -2119.55592173448 -0.006269171319 -2119.55599675676 -0.000075022272 -2119.55602669356 -0.000029936806 -2119.55602837946 -0.000001685896 -2119.55602865487 -0.000000275410 -2119.55602869667 -0.000000041808 -2119.55602869908 -0.000000002406 -2119.55602870008 -0.000000000998 -2119.55602870009 -0.000000000015 -2119.55602870008 0.000000000011 -2119.55602870 13 2.113219580827e+03 -9.625800580999e+03 3.080380632239e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412875917 LenY= 1411533795 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. 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5.69120 5.71530 5.72653 5.74236 5.75032 5.75425 5.75513 5.79008 5.80871 5.80968 5.82040 5.83999 5.85993 5.86504 5.88447 5.89847 5.91267 5.93877 5.94462 5.96488 5.97565 5.99352 6.06465 6.09546 6.30508 6.34024 6.34996 6.35108 6.36503 6.39750 6.40437 6.47893 6.64025 6.69031 6.76938 6.87036 7.07710 7.09189 7.09373 7.12329 7.15531 7.18410 7.18902 7.19650 7.19781 7.20262 7.20544 7.23825 7.28930 7.30161 7.31502 7.33706 7.34388 7.35281 7.37570 7.38568 7.39127 7.40205 7.40990 7.45786 7.46791 7.47508 7.47661 7.49607 7.51972 7.55084 7.56597 7.58299 7.61869 7.64592 7.69098 7.70244 7.71038 7.72003 7.75868 7.76952 7.83948 7.87762 7.87797 7.88797 7.93963 7.95505 7.95809 7.96227 7.99137 8.03379 8.04897 8.07320 8.12611 8.16108 8.19275 8.20068 8.20861 8.22051 8.23774 8.24539 8.26797 8.28469 8.32481 8.37517 8.38001 8.38575 8.42209 8.45985 8.54916 8.58951 8.60963 8.96980 9.36666 10.07767 14.26405 14.29673 14.33308 14.37194 14.38515 14.39176 14.40298 14.40947 14.42077 14.42677 14.43341 14.45485 14.48383 14.52381 14.53617 14.55823 14.60913 14.68417 14.70772 14.76793 14.79793 14.81798 14.90467 14.91721 14.99519 15.03249 15.13749 15.22909 17.51842 17.55319 17.78891 24.13025 24.22351 24.23070 24.34657 24.47275 24.48359 24.50717 24.93598 25.04017 25.07670 25.33842 25.43072 25.55665 25.79264 26.08986 27.12535 28.33770 50.17236 50.18419 50.22807 50.23465 50.50428 164.40917 189.39407 216.09069 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 Cl S P O O O O O 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 -0.329964 -0.648078 0.946077 -0.758162 -0.773605 -0.528372 -0.453174 -0.737660 0.343742 0.036812 0.711432 0.416225 -0.094712 -0.406628 0.068558 0.221321 -0.608616 0.740151 0.089131 0.115565 -0.471607 -0.553197 0.169978 0.141820 0.149717 0.184735 0.164854 0.183959 0.153485 0.188084 0.177464 0.156723 0.157990 0.180379 0.152638 0.187818 0.153258 0.171860 -0.00000 -3.7394 -3.4007 1.0124 5.1549 -155.0859 -141.0388 -156.1198 -17.0949 13.5786 4.3443 -4.3377 9.7093 -5.3716 -17.0949 13.5786 4.3443 -188.7514 10.4919 -16.9339 -45.7784 -89.2690 4.7746 7.5177 2.3876 19.6432 -4.0012 -10982.9683 -2109.1426 -928.5046 -147.0215 326.3859 -146.1473 11.7546 47.2300 -9.0373 -2220.6491 -2081.2959 -525.8964 92.5928 56.4048 -21.0546 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON06 ALCAMI 2024-09-05T00:00:00.000 0 Single Point Coumaphos CONF20 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2119.5560287 RMSD=3.129e-09 Dipole=-1.3769421,-0.0388216,1.4885145 Quadrupole=-2.956558,-0.5842382,3.5407963,7.0120849,15.4710701,-3.7120362 PG=C01 [X(C14H16Cl1O5P1S1)] 0 5.847412464 1.0106791679 -0.3371814768 0 -3.3806587061 1.4617470995 0.8473201787 0 -3.0774868174 -0.2607228249 0.0098599467 0 -1.8824263844 -1.1675649407 0.6620484988 0 2.3028419843 -0.4221437441 -1.4204398193 0 -4.2785511993 -1.3138956254 0.0371419876 0 -2.6345976553 -0.2765912666 -1.5258197558 0 4.2049906295 -0.123251217 -2.5215340781 0 2.0713562285 0.1758315201 0.906577596 0 1.5465508466 -0.3368088093 -0.2906876408 0 3.4569131476 0.6184233917 0.9300069509 0 -0.5774651434 -0.702109073 0.7262268132 0 0.2334584177 -0.7839484028 -0.3937417876 0 1.211965615 0.2302748954 2.021341344 0 -0.1010420702 -0.1992135568 1.9385278951 0 4.1764372258 0.5164552277 -0.2197575796 0 4.0189366436 1.1645052933 2.2114687767 0 3.6265288132 -0.0145153642 -1.4771741459 0 -5.2177226175 -1.4310398298 1.1450893025 0 -2.971180982 0.7733348225 -2.4817331852 0 -4.592050057 -2.1079321443 2.3503978493 0 -1.7746150365 1.6810221661 -2.6834837097 0 -0.1452084616 -1.1685112026 -1.329676551 0 1.5760999493 0.621365711 2.9617733949 0 -0.7698179187 -0.1430078002 2.7865629445 0 3.4421584429 2.0361529009 2.5344684311 0 5.0591102025 1.4598338005 2.1078944489 0 3.9494562217 0.4136534026 3.0039745604 0 -6.0332424875 -2.0224226438 0.729344309 0 -5.5904824857 -0.4333271215 1.3905429895 0 -3.8395375916 1.3295927246 -2.1218837761 0 -3.2438373456 0.2414208449 -3.3938609246 0 -4.1723386181 -3.0774268106 2.075173258 0 -3.7977823427 -1.492968792 2.7780112977 0 -5.3567310342 -2.2613397909 3.1172006199 0 -1.527290211 2.1953295842 -1.753001051 0 -2.0038481823 2.4309479672 -3.4459763869 0 -0.9056019081 1.1074236232 -3.0128727915