Gaussian 16 GINC-HAMILTON19 APULGAR Optimization Terbufos CONF563 water EM64L-G16RevC.01 28-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 77 77 488 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C9H21O2PS3)] C1[X(C9H21O2PS3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 267.2638609999999 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;5;6;4;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0S0P0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9067,.3654,1.1955;.0844,-1.0761,-.831;-2.6055,.2192,-2.1451;-1.6247,.0525,-.4975;-2.3679,-.5891,.7638;-1.1805,1.4018,.235;3.5704,-.0849,.5397;3.4995,-.5004,-.9219;4.3807,1.1998,.6798;4.1872,-1.1899,1.386;.8899,-1.0637,.8182;-3.0551,-1.8531,.6395;-.4994,2.4292,-.5139;-4.5463,-1.6391,.6482;-.1622,3.5536,.428;4.5122,-.6546,-1.3022;2.9633,-1.4404,-1.0591;3.0201,.2611,-1.5369;4.4265,1.5419,1.7152;3.9684,2.0056,.071;5.4049,1.0204,.3474;4.2798,-.8887,2.4295;3.6034,-2.1109,1.3491;5.1868,-1.4266,1.0133;1.4749,-1.9827,.8629;.1235,-1.1505,1.5874;-2.7406,-2.377,-.2662;-2.7354,-2.4531,1.4905;.4077,2.0133,-.9582;-1.1507,2.7738,-1.3196;-4.8708,-1.0623,-.2175;-5.0469,-2.6071,.6162;-4.87,-1.126,1.5537;.5145,3.2248,1.2162;.3346,4.3459,-.1318;-1.0564,3.9781,.8845; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5807380/Gau-4052777.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5807380/" chk=/home/apulgar/almacen/pesticidas/G1/Terbufos/gaussian/water/CONF563/opt-b3l #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 Terbufos CONF563 water 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 32 32 32 31 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 1 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 11 4 11 4 5 6 12 13 8 9 10 16 17 18 19 20 21 22 23 24 25 26 14 27 28 15 29 30 31 32 33 34 35 36 1.8441 1.7941 2.075 1.8355 1.9246 1.5984 1.5983 1.4441 1.4424 1.5212 1.5253 1.5224 1.0927 1.0908 1.0899 1.0914 1.0909 1.0916 1.0901 1.0911 1.0927 1.0903 1.0893 1.5065 1.0926 1.0892 1.505 1.0923 1.0918 1.0896 1.0903 1.09 1.0896 1.0899 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 2 2 2 3 3 5 4 4 1 1 1 8 8 9 7 7 7 16 16 17 7 7 7 19 19 20 7 7 7 22 22 23 1 1 1 2 2 25 5 5 5 14 14 27 6 6 6 15 15 29 12 12 12 31 31 32 13 13 13 34 34 35 1 2 4 4 4 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 11 3 5 6 5 6 6 12 13 8 9 10 9 10 10 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 2 25 26 25 26 26 14 27 28 27 28 28 15 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 104.0027 102.324 109.2258 106.9457 107.6922 118.2513 117.4405 96.1074 120.3102 119.6474 111.4912 103.9421 110.1896 110.0617 110.777 110.1822 109.2537 112.2803 111.8269 106.8695 108.055 108.3513 111.9253 111.7215 109.3943 108.2835 107.5222 107.8228 111.4686 112.1545 109.7743 108.123 107.9796 107.1584 116.2983 111.0208 108.2823 105.4651 108.9747 106.3469 110.255 110.7331 105.9773 110.9654 111.3673 107.4007 108.244 109.398 109.0383 110.669 111.0827 108.3825 111.4373 109.1598 111.4448 108.0528 108.8062 107.8146 111.4947 108.8914 111.6665 107.9289 108.9033 107.8178 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 7 7 7 11 11 11 4 4 4 2 3 6 2 3 5 4 4 4 4 4 4 1 1 1 9 9 9 10 10 10 1 1 1 8 8 8 10 10 10 1 1 1 8 8 8 9 9 9 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 7 7 7 11 11 11 4 4 4 11 11 11 5 5 5 6 6 6 12 12 12 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 8 9 10 2 25 26 3 5 6 1 25 26 12 12 12 13 13 13 14 27 28 15 29 30 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 53.6826 172.2113 -69.7517 -87.8636 32.7039 149.0955 178.0877 -52.8392 49.514 -83.7857 152.7183 38.894 -72.7425 50.9348 176.6409 73.4888 -50.2283 -176.5238 -106.7182 16.4763 132.6431 -178.091 -57.4214 60.9503 173.9565 -67.6646 54.383 59.1561 177.535 -60.4174 -62.9436 55.4353 177.4828 58.8252 -62.8014 177.8885 178.3317 56.7051 -62.6051 -59.2169 179.1565 59.8464 -58.4043 62.9965 -177.9993 177.7465 -60.8526 58.1516 55.7173 177.1182 -63.8777 64.2234 -176.5099 -57.5336 -58.8355 60.4312 179.4075 -178.4263 -59.1596 59.8167 62.2126 -178.8112 -59.8676 -57.663 61.3132 -179.7432 -178.1053 -59.1291 59.8145 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 503 A 488 A 764 503 1705.5529199573 36 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= 488 RedAO= T EigKep= 1.26D-05 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 Berny optimization. local minimum Step number 34 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00398 0.00436 0.00493 0.00500 0.00568 0.00692 0.00806 0.01007 0.01168 0.01331 0.01676 0.03429 0.04866 0.05388 0.05455 0.05495 0.05545 0.05633 0.05739 0.05773 0.05791 0.05794 0.05809 0.05833 0.05986 0.05997 0.06219 0.06288 0.06865 0.08285 0.08906 0.11321 0.11641 0.12218 0.12591 0.13452 0.13771 0.14056 0.14508 0.15108 0.15667 0.15865 0.15938 0.15985 0.15997 0.15999 0.16014 0.16022 0.16036 0.16041 0.16072 0.16114 0.16184 0.16357 0.16589 0.16769 0.17739 0.18354 0.20654 0.22265 0.23093 0.23509 0.23799 0.24966 0.25413 0.25823 0.26254 0.28538 0.30220 0.30357 0.30970 0.31873 0.33080 0.34376 0.34510 0.34535 0.34567 0.34593 0.34634 0.34651 0.34664 0.34727 0.34736 0.34795 0.34803 0.34810 0.34824 0.34842 0.34879 0.34909 0.34984 0.35056 0.35329 0.35563 0.35862 0.39340 0.42221 0.42905 0.46697 0.48059 0.62345 -3.37940516e-10 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 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 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 3.55364 3.42741 3.99244 3.53094 3.69473 3.04555 3.04318 2.77110 2.77082 2.89247 2.89873 2.89354 2.06979 2.06390 2.06346 2.06686 2.06573 2.06779 2.06427 2.06511 2.07005 2.05872 2.05788 2.85317 2.06278 2.06494 2.85208 2.06337 2.06398 2.06465 2.06607 2.06445 2.06359 2.06630 2.06462 1.81346 1.76508 1.93073 1.86271 1.88388 2.05177 2.04520 1.66546 2.11673 2.11867 1.93746 1.81628 1.92283 1.92538 1.93258 1.92633 1.89957 1.95097 1.94745 1.87402 1.89216 1.89738 1.94942 1.94604 1.90048 1.89723 1.88179 1.88678 1.94106 1.95218 1.90657 1.89502 1.89059 1.87634 2.05995 1.93420 1.87934 1.82179 1.87758 1.88401 1.87053 1.88489 1.89920 1.95666 1.94514 1.90541 1.87070 1.88946 1.89029 1.94575 1.95297 1.91235 1.93467 1.90438 1.93377 1.89226 1.90332 1.89453 1.93162 1.90300 1.93566 1.89418 1.90559 1.89291 0.95747 3.02849 -1.18970 -1.53106 0.56732 2.62423 -3.05179 -0.80042 0.97278 -1.42290 2.70450 0.70589 -1.23941 0.93991 3.11372 1.16699 -1.02550 3.07896 2.89961 -1.27226 0.79405 -3.11923 -1.01827 1.05393 3.03756 -1.17863 0.95028 1.03357 3.10057 -1.05371 -1.10408 0.96292 3.09182 1.02818 -1.09842 3.10442 3.10746 0.98087 -1.09948 -1.03441 3.12218 1.04184 -1.02701 1.09514 -3.11292 3.10615 -1.05488 1.02024 0.96906 3.09121 -1.11686 1.04245 3.12509 -1.07320 -1.02284 1.05981 -3.13848 3.11860 -1.08194 1.00295 1.06770 -3.13321 -1.05003 -0.99705 1.08522 -3.11479 3.13758 -1.06333 1.01985 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00003 -0.00003 -0.00003 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00005 0.00005 0.00004 -0.00004 -0.00004 -0.00004 -0.00000 0.00000 -0.00000 -0.00032 -0.00033 -0.00032 -0.00005 -0.00006 -0.00005 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00002 0.00002 0.00002 0.00002 0.00003 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00004 -0.00004 -0.00004 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 3.55363 3.42741 3.99243 3.53094 3.69472 3.04554 3.04319 2.77111 2.77083 2.89247 2.89873 2.89354 2.06979 2.06390 2.06346 2.06686 2.06573 2.06779 2.06427 2.06511 2.07005 2.05872 2.05789 2.85317 2.06277 2.06493 2.85208 2.06337 2.06398 2.06465 2.06607 2.06445 2.06359 2.06630 2.06462 1.81345 1.76509 1.93072 1.86272 1.88389 2.05177 2.04521 1.66545 2.11673 2.11866 1.93746 1.81628 1.92283 1.92538 1.93258 1.92633 1.89957 1.95097 1.94745 1.87402 1.89215 1.89737 1.94942 1.94604 1.90048 1.89723 1.88179 1.88678 1.94106 1.95217 1.90658 1.89502 1.89059 1.87634 2.05996 1.93420 1.87933 1.82179 1.87758 1.88401 1.87052 1.88487 1.89921 1.95667 1.94514 1.90542 1.87069 1.88946 1.89029 1.94575 1.95298 1.91236 1.93466 1.90439 1.93377 1.89226 1.90333 1.89453 1.93162 1.90300 1.93566 1.89417 1.90559 1.89292 0.95743 3.02846 -1.18973 -1.53107 0.56732 2.62422 -3.05179 -0.80041 0.97277 -1.42285 2.70455 0.70594 -1.23945 0.93986 3.11368 1.16699 -1.02550 3.07896 2.89929 -1.27259 0.79372 -3.11929 -1.01833 1.05387 3.03757 -1.17861 0.95029 1.03358 3.10058 -1.05371 -1.10407 0.96293 3.09183 1.02820 -1.09839 3.10445 3.10749 0.98089 -1.09945 -1.03439 3.12220 1.04186 -1.02702 1.09513 -3.11293 3.10614 -1.05489 1.02023 0.96905 3.09120 -1.11686 1.04241 3.12505 -1.07324 -1.02285 1.05979 -3.13850 3.11857 -1.08198 1.00292 1.06769 -3.13322 -1.05004 -0.99706 1.08521 -3.11480 3.13756 -1.06335 1.01983 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000898 0.000179 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.081718e-10 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 1 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 11 4 11 4 5 6 12 13 8 9 10 16 17 18 19 20 21 22 23 24 25 26 14 27 28 15 29 30 31 32 33 34 35 36 1.8805 1.8137 2.1127 1.8685 1.9552 1.6116 1.6104 1.4664 1.4663 1.5306 1.5339 1.5312 1.0953 1.0922 1.0919 1.0937 1.0931 1.0942 1.0924 1.0928 1.0954 1.0894 1.089 1.5098 1.0916 1.0927 1.5093 1.0919 1.0922 1.0926 1.0933 1.0925 1.092 1.0934 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 4 2 2 2 3 3 5 4 4 1 1 1 8 8 9 7 7 7 16 16 17 7 7 7 19 19 20 7 7 7 22 22 23 1 1 1 2 2 25 5 5 5 14 14 27 6 6 6 15 15 29 12 12 12 31 31 32 13 13 13 34 34 35 1 2 4 4 4 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 11 3 5 6 5 6 6 12 13 8 9 10 9 10 10 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 2 25 26 25 26 26 14 27 28 27 28 28 15 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 103.9035 101.1319 110.6227 106.7257 107.9386 117.5577 117.1813 95.4236 121.28 121.3907 111.0084 104.065 110.1703 110.316 110.7287 110.3704 108.8372 111.7826 111.5809 107.3735 108.4125 108.7116 111.6935 111.4997 108.8897 108.7034 107.8186 108.1044 111.2143 111.8515 109.2384 108.5767 108.3229 107.5063 118.0267 110.8214 107.6781 104.3808 107.5773 107.9458 107.1733 107.9964 108.8163 112.1086 111.4483 109.1718 107.1832 108.2578 108.3057 111.4832 111.8972 109.5698 110.8484 109.1132 110.7971 108.4183 109.0524 108.5486 110.6739 109.0336 110.9051 108.5283 109.1824 108.456 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 7 7 7 11 11 11 4 4 4 2 3 6 2 3 5 4 4 4 4 4 4 1 1 1 9 9 9 10 10 10 1 1 1 8 8 8 10 10 10 1 1 1 8 8 8 9 9 9 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 7 7 7 11 11 11 4 4 4 11 11 11 5 5 5 6 6 6 12 12 12 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 8 9 10 2 25 26 3 5 6 1 25 26 12 12 12 13 13 13 14 27 28 15 29 30 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 54.8588 173.5198 -68.165 -87.7234 32.5051 150.3572 -174.8546 -45.8604 55.7362 -81.5262 154.9566 40.4446 -71.0129 53.8527 178.403 66.8638 -58.7566 176.4115 166.1352 -72.8953 45.4955 -178.7189 -58.3426 60.3855 174.0396 -67.5303 54.447 59.2192 177.6494 -60.3734 -63.259 55.1712 177.1484 58.9104 -62.9346 177.8704 178.0445 56.1995 -62.9955 -59.2672 178.8879 59.6929 -58.8434 62.747 -178.3573 177.9693 -60.4403 58.4554 55.5228 177.1133 -63.9911 59.728 179.0545 -61.4897 -58.6041 60.7224 -179.8218 178.6826 -61.9908 57.4649 61.175 -179.5195 -60.1621 -57.127 62.1785 -178.4641 179.77 -60.9245 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0431245711 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.2638609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;5;6;4;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0S0P0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9067,.3655,1.1955;.0844,-1.0761,-.831;-2.6055,.2192,-2.1451;-1.6247,.0525,-.4976;-2.3679,-.5891,.7638;-1.1805,1.4018,.235;3.5704,-.0849,.5397;3.4995,-.5004,-.9219;4.3807,1.1998,.6798;4.1872,-1.1899,1.386;.8899,-1.0637,.8182;-3.0551,-1.8531,.6395;-.4994,2.4292,-.5139;-4.5463,-1.6391,.6482;-.1622,3.5536,.428;4.5122,-.6546,-1.3022;2.9633,-1.4404,-1.0591;3.0201,.2611,-1.5368;4.4265,1.5419,1.7152;3.9684,2.0056,.071;5.4049,1.0204,.3474;4.2798,-.8887,2.4295;3.6034,-2.1109,1.3491;5.1868,-1.4266,1.0133;1.4749,-1.9827,.8629;.1235,-1.1505,1.5874;-2.7406,-2.377,-.2662;-2.7354,-2.4531,1.4905;.4077,2.0133,-.9582;-1.1507,2.7738,-1.3196;-4.8708,-1.0623,-.2175;-5.0469,-2.6071,.6162;-4.87,-1.126,1.5537;.5145,3.2248,1.2162;.3346,4.3459,-.1318;-1.0564,3.9781,.8845; 0.000000 3.083138 0.000000 5.616174 3.261891 0.000000 3.928802 2.075021 1.924606 0.000000 4.401086 2.965448 3.028383 1.598372 0.000000 3.395277 2.979275 3.015589 1.598302 2.377595 0.000000 1.844090 3.874750 6.741117 5.299426 5.963823 4.987437 0.000000 2.787499 3.464510 6.267808 5.171396 6.105354 5.182619 1.521199 0.000000 2.661337 5.091221 7.599291 6.226368 6.982141 5.582683 1.525317 2.496501 0.000000 2.766957 4.664916 7.784299 6.234564 6.611910 6.070803 1.522359 2.504916 2.499288 0.000000 1.794092 1.835495 4.758699 3.049690 3.292640 3.271990 2.867144 3.186731 4.162707 3.348200 0.000000 5.463606 3.552831 3.500058 2.640122 1.444147 3.777856 6.858125 6.872479 8.038241 7.310864 4.027217 0.000000 3.601495 3.567699 3.461357 2.629767 3.772780 1.442358 4.898386 4.973976 5.172241 6.218682 3.988189 5.118663 0.000000 6.779309 4.893651 3.875773 3.565044 2.421035 4.554765 8.264845 8.276257 9.367573 8.776137 5.469227 1.506480 5.854819 0.000000 3.877355 4.804142 4.869213 3.905603 4.705293 2.388445 5.213762 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4.108156 1.088985 3.152639 4.324365 3.439821 5.034073 5.325214 3.928635 4.528183 5.112134 5.244179 5.887458 4.281129 3.651883 5.145669 1.761766 0.000000 6.193708 4.231917 3.288177 3.017572 2.081094 4.213712 7.679340 7.679952 8.814525 8.177406 4.840974 1.091574 5.540218 2.170644 6.552569 8.722304 7.091296 7.529277 9.039394 8.751327 9.737229 8.456230 7.582260 9.137706 5.413625 4.183314 0.000000 5.154394 3.078218 3.669389 2.832333 2.092367 4.178462 6.410593 6.382501 7.705123 6.720834 3.527080 1.092717 5.437234 2.163372 6.539826 7.375055 5.674885 6.423479 7.984908 7.804945 8.541387 7.068499 6.012007 7.633846 3.863118 2.968971 1.780165 0.000000 3.146335 3.083466 3.918722 2.911363 4.169371 2.084536 4.046560 3.834974 4.399513 5.456886 3.592370 5.461451 1.091890 6.451231 2.162668 4.752119 4.115447 3.011073 4.937275 3.740695 5.252507 5.936113 5.647911 6.153979 4.485372 4.116768 5.915716 5.493251 0.000000 4.707403 4.031935 3.196995 2.927222 4.218126 2.085384 5.813831 5.561518 6.124630 7.187537 4.885039 5.505237 1.092211 6.605461 2.168022 6.460442 5.724283 4.692144 6.578442 5.387737 6.986169 7.620947 7.299989 7.921614 5.858580 5.142557 5.647647 5.758141 1.784395 0.000000 6.074357 5.366324 5.287231 4.243414 2.645696 4.746330 7.771621 8.250785 8.759936 8.059171 5.064029 2.155798 6.209914 1.092565 6.746094 9.311013 7.822715 8.261037 8.677290 8.833772 9.755921 8.007062 7.549196 9.121324 5.643172 4.048860 2.514601 3.071661 6.674758 6.639922 0.000000 6.591831 5.379625 5.641343 4.776229 3.349321 5.710479 8.042274 8.367042 9.245443 8.109101 5.200202 2.134466 7.149116 1.093316 7.925684 9.364385 7.736702 8.517835 9.265443 9.448514 10.143398 8.161248 7.393446 9.099240 5.478424 4.264111 2.502071 2.501162 7.412586 7.549433 1.773093 0.000000 5.020600 4.511159 5.526846 4.113824 2.659338 4.720612 6.528126 7.061995 7.651559 6.584357 3.833841 2.155075 6.122677 1.092458 6.741776 8.065219 6.566879 7.269783 7.584104 7.905543 8.570617 6.535380 5.976583 7.620807 4.183339 2.787149 3.075843 2.497531 6.306965 6.736092 1.779441 1.774458 0.000000 3.291185 4.832974 5.557032 4.191515 4.716188 2.654326 4.598964 5.156248 4.425755 5.873032 4.443630 6.163693 2.152686 6.680684 1.092003 6.027627 5.674860 4.593857 4.411257 3.778247 5.441513 5.905875 6.294235 6.686203 5.422829 4.583383 6.714359 6.519128 2.492947 3.072678 6.586083 7.761600 6.397608 0.000000 4.586699 5.497088 5.611342 4.786166 5.709869 3.348439 5.519966 5.681172 5.197267 6.968026 5.614167 7.156226 2.133038 7.920779 1.093439 6.428083 6.262374 4.842139 5.419122 4.275289 6.044994 7.177343 7.429416 7.629242 6.569511 5.922120 7.521350 7.472695 2.500799 2.498941 7.830214 8.975891 7.790650 1.773964 0.000000 4.798897 5.488687 5.079480 4.201784 4.751792 2.649672 6.209102 6.546160 6.141254 7.504645 5.536629 6.196017 2.155986 6.818988 1.092551 7.453273 6.934022 5.841076 6.187437 5.413503 7.128857 7.590691 7.807229 8.339817 6.600267 5.515216 6.474490 6.739759 3.071250 2.511056 6.537640 7.882574 6.809110 1.780497 1.773602 0.000000 C9H21O2PS3 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 0 267.2638609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;5;6;4;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0S0P0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9283,-.2674,-.856;.2768,-.5309,1.3876;3.1729,1.1446,1.4262;1.8196,.3609,.2526;2.3077,-.7434,-.815;1.137,1.3328,-.8349;-3.4932,-.3503,.1835;-3.2111,.0528,1.6329;-4.4343,.6644,-.478;-4.0956,-1.7565,.1195;-.7529,-1.3175,.0413;3.0659,-1.926,-.3945;.4157,2.5437,-.4308;3.0572,-2.8958,-1.5517;-.1141,3.1878,-1.6888;-4.1596,.0956,2.179;-2.5755,-.6763,2.14;-2.7348,1.0336,1.6916;-4.6238,.4164,-1.5263;-4.0306,1.6789,-.4253;-5.3939,.6526,.0477;-4.3333,-2.0383,-.9088;-3.4216,-2.5073,.5393;-5.0209,-1.7798,.7055;-1.2684,-2.1378,.5394;-.0678,-1.7458,-.6889;4.0764,-1.6043,-.1357;2.5883,-2.3548,.4898;-.3944,2.2514,.2404;1.1122,3.1972,.0991;3.5159,-2.449,-2.4369;3.6302,-3.7856,-1.2775;2.0366,-3.2009,-1.7944;-.8043,2.5167,-2.2042;-.652,4.1017,-1.4222;.7023,3.4518,-2.3651; 0.5399431 0.2381829 0.2084365 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= 497 497 497 497 497 MxSgAt= 36 MxSgA2= 36. 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= 488 RedAO= T EigKep= 1.30D-05 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 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= 497 496 497 497 497 MxSgAt= 36 MxSgA2= 36. 1 -1.87852413e+00 -1.19913416e+00 -5.21358128e-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 16 16 16 15 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004608341 0.009066409 0.007658695 0.004651344 -0.008286503 -0.010297818 -0.009756936 0.001506098 -0.013288499 0.002764863 -0.001295629 0.002740575 0.000408810 0.005337721 0.006343542 -0.002411367 0.000822831 0.007766817 0.004044317 -0.000907660 -0.000804546 0.000028747 -0.001929314 -0.005568125 0.003210900 0.004345606 0.000319711 0.002465543 -0.004366435 0.002489066 -0.000661199 -0.006115810 0.006025930 -0.004694513 -0.011626700 0.000867396 0.005745996 0.009496366 -0.006350015 -0.004032647 -0.000056075 -0.000077577 0.000987529 0.002397086 0.002118094 0.001884793 -0.000080886 -0.000082204 -0.000497270 -0.001019671 0.000461325 -0.000702046 0.001238466 -0.000515533 -0.000124310 0.000191525 0.001802968 -0.000851646 0.000984827 -0.001186935 0.001537070 -0.000785864 -0.000576220 -0.000010809 0.000967260 0.001462691 -0.001102162 -0.000956713 -0.000491258 0.001689650 -0.000108574 -0.001060877 0.000598830 0.000090004 -0.000924864 -0.001230582 0.001070551 -0.000364469 0.001076190 0.001451539 -0.000822420 0.001060708 0.000461783 0.001407045 0.000212599 -0.001609606 0.000695570 -0.001363899 -0.000185472 0.000044002 0.000291164 0.001291730 -0.001254516 -0.000857639 -0.002469278 -0.000161849 0.000646596 0.001402422 0.001732440 0.000646905 -0.001673215 0.001009805 0.001201119 0.001666092 -0.001625473 -0.002248306 -0.000314911 0.000507524 0.013288499 0.003595573 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2042.35342352244 -2042.35343208775 -0.000008565303 -2042.35343215025 -0.000000062509 -2042.35343216360 -0.000000013344 -2042.35343216617 -0.000000002568 -2042.35343216621 -0.000000000044 -2042.35343216641 -0.000000000204 -2042.35343216641 0.000000000004 -2042.35343217 8 2.037787062417e+03 -8.210191231320e+03 2.441035039500e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246208892 LenY= 4245955380 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) PT133708.700S 2023-11-28T14:12:31.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S S S P O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.153296 0.484010 -0.225612 -0.418277 -0.066081 -0.033831 0.549686 -0.581485 -0.622721 -0.684837 -0.874851 -0.137809 -0.248503 -0.556024 -0.579279 0.163869 0.155305 0.169751 0.167644 0.166460 0.165684 0.163691 0.159774 0.156498 0.258553 0.284489 0.215960 0.199478 0.210385 0.208202 0.164521 0.166510 0.163777 0.165309 0.170729 0.165729 -0.00000 -88.86378 -88.83987 -88.81637 -77.19573 -19.16504 -19.16401 -10.23226 -10.23125 -10.22985 -10.21351 -10.16095 -10.15940 -10.15805 -10.15609 -10.15540 -7.95044 -7.92631 -7.90424 -6.67810 -5.91403 -5.91039 -5.90457 -5.89028 -5.88637 -5.88010 -5.86861 -5.86098 -5.86076 -4.84015 -4.83997 -4.83812 -1.08675 -1.04318 -0.83775 -0.80756 -0.78370 -0.75890 -0.74110 -0.70662 -0.68844 -0.68658 -0.65223 -0.62572 -0.61972 -0.56929 -0.53331 -0.52623 -0.50281 -0.48376 -0.47755 -0.46929 -0.44956 -0.44107 -0.43650 -0.42577 -0.42041 -0.40828 -0.40135 -0.39400 -0.38677 -0.38519 -0.38095 -0.37973 -0.36579 -0.36349 -0.35797 -0.35515 -0.34491 -0.33817 -0.33666 -0.31732 -0.31179 -0.29549 -0.27613 -0.25632 -0.25025 -0.22948 -0.01882 -0.00952 0.00607 0.00828 0.01366 0.01913 0.02046 0.02329 0.03159 0.03431 0.03527 0.03974 0.04186 0.04601 0.05186 0.05778 0.05839 0.06044 0.06330 0.06865 0.07265 0.07492 0.07746 0.08243 0.08322 0.08810 0.09037 0.09519 0.09756 0.10232 0.10503 0.10594 0.10956 0.11107 0.11616 0.12244 0.12589 0.13035 0.13279 0.13576 0.13599 0.13819 0.14590 0.14905 0.15222 0.15378 0.16089 0.16306 0.16516 0.17158 0.17517 0.18020 0.18340 0.18417 0.18849 0.19176 0.19380 0.19790 0.20193 0.20574 0.20920 0.21575 0.22069 0.22503 0.22780 0.22902 0.23398 0.23640 0.24253 0.24583 0.24845 0.25128 0.25324 0.25718 0.26032 0.26317 0.26882 0.27091 0.27407 0.27760 0.28582 0.29289 0.30024 0.30320 0.31089 0.32217 0.32376 0.32791 0.33068 0.33466 0.34305 0.34387 0.34906 0.35280 0.35812 0.36210 0.37160 0.37535 0.38334 0.38774 0.39072 0.39442 0.40151 0.40508 0.40979 0.42534 0.42749 0.43148 0.45168 0.45714 0.46486 0.47722 0.48797 0.49988 0.50417 0.51237 0.51449 0.53095 0.53623 0.54490 0.55110 0.55571 0.55991 0.56605 0.57388 0.58412 0.58951 0.59714 0.60645 0.61603 0.63250 0.63579 0.64398 0.64702 0.65199 0.65655 0.66013 0.66718 0.66768 0.67254 0.68085 0.68686 0.68790 0.69459 0.70008 0.70244 0.71492 0.72480 0.73003 0.73134 0.73797 0.74575 0.75056 0.76261 0.77166 0.77790 0.78326 0.78737 0.79519 0.81199 0.83180 0.83418 0.84118 0.84979 0.85442 0.85866 0.86736 0.87822 0.88441 0.89314 0.89922 0.91345 0.91797 0.93719 0.94478 0.94842 0.96187 0.96351 0.97879 0.99743 1.00706 1.01837 1.03939 1.04585 1.04882 1.06374 1.06861 1.07249 1.08651 1.11460 1.13716 1.15429 1.17735 1.18623 1.20526 1.21800 1.22745 1.25344 1.26428 1.26699 1.27332 1.29227 1.31661 1.34562 1.35532 1.37774 1.38252 1.45427 1.46378 1.46544 1.46792 1.47268 1.47905 1.48539 1.49833 1.50413 1.51759 1.53762 1.54389 1.54882 1.55445 1.55906 1.56303 1.56590 1.57140 1.57447 1.60266 1.60791 1.61176 1.61852 1.61982 1.63345 1.64262 1.65368 1.65713 1.66915 1.67195 1.67533 1.68247 1.68442 1.69065 1.70322 1.70670 1.71970 1.72231 1.72594 1.73594 1.74508 1.75382 1.76581 1.76947 1.79195 1.80193 1.80823 1.81884 1.83659 1.84311 1.85713 1.86080 1.86676 1.87640 1.88973 1.91458 1.94440 1.96115 1.97587 1.98099 1.99932 2.00152 2.01208 2.02418 2.03684 2.04499 2.07300 2.07922 2.08740 2.10470 2.10710 2.12069 2.14082 2.14345 2.18104 2.18721 2.19799 2.23426 2.24884 2.27321 2.29061 2.32109 2.32552 2.34071 2.35321 2.42525 2.43491 2.44649 2.46735 2.47458 2.47987 2.48079 2.49235 2.51114 2.51862 2.52326 2.53521 2.53892 2.54329 2.55156 2.55726 2.56006 2.57179 2.57739 2.59005 2.59122 2.59977 2.60847 2.61267 2.63703 2.64711 2.64879 2.65975 2.66980 2.69308 2.69595 2.70336 2.72282 2.74746 2.76254 2.77719 2.78811 2.80365 2.82333 2.84938 2.86417 2.87407 2.88921 2.90873 2.93350 2.93957 2.96983 2.99954 3.00302 3.01301 3.03768 3.07665 3.09163 3.11056 3.16996 3.17701 3.21172 3.25240 3.28173 3.28643 3.31546 3.44547 3.68658 3.71751 3.77876 3.78466 3.79048 3.81029 3.81806 3.82300 3.82667 3.82884 3.82980 3.83229 3.84703 3.88282 3.99004 4.00216 4.22383 4.23173 4.25267 4.25808 5.06315 5.08820 5.11399 5.13669 5.42303 5.51533 7.15216 7.93989 7.97592 8.02827 13.92516 13.98775 13.99656 17.34740 17.36308 17.37069 17.41645 17.45624 17.46715 17.51139 17.55120 17.57448 23.73661 23.80616 23.85456 23.87452 23.95344 23.97288 23.98262 23.98500 23.99912 49.89227 49.90375 163.28028 189.13396 189.17003 189.21830 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 S S S P O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.190175 0.474901 -0.198045 -0.522230 -0.053175 -0.056422 0.443668 -0.536880 -0.615560 -0.667526 -0.824489 -0.255377 -0.197602 -0.470646 -0.560496 0.164534 0.153322 0.167711 0.167936 0.166726 0.166489 0.163806 0.159879 0.158645 0.253591 0.286172 0.213704 0.204125 0.207370 0.206189 0.165832 0.171695 0.162607 0.169376 0.172882 0.167112 -0.00000 -2.24499784e+00 -1.37776899e+00 -2.55811000e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.7062 -3.5019 -0.6502 6.7266 -121.4094 -109.3435 -135.1180 -12.0535 -10.7901 -2.8013 0.5476 12.6135 -13.1611 -12.0535 -10.7901 -2.8013 -71.6121 -0.4488 -17.8955 11.9419 -49.5852 -14.3276 -12.6412 -3.8632 -13.3988 2.9660 -4928.7277 -1779.0101 -1077.1912 -160.3012 -142.6113 -82.1323 -21.4516 -50.4904 -13.0149 -1128.8110 -1053.8323 -496.1482 -10.9313 -35.0986 -14.6595 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2042.3534322 4.892E-9 2.925E-6 4.9579573,7.9505735,-12.9085308,5.9379794,-7.1960995,-5.1646013 C01 [X(C9H21O2P1S3)] 1.9948119 -1.0299645 1.4012853 0.000001488 0.000001306 -0.000001733 -0.000001378 -0.000000898 0.000001321 -0.000002480 -0.000005393 0.000002900 -0.000002564 -0.000007543 -0.000001524 0.000001904 0.000002666 0.000002810 -0.000000100 0.000000830 0.000004714 -0.000001958 0.000001901 -0.000001389 -0.000000181 0.000000946 -0.000001583 0.000000098 0.000003187 -0.000003875 0.000001907 0.000004478 -0.000002155 0.000001471 0.000000245 -0.000001111 -0.000000683 -0.000007935 0.000005012 -0.000001931 -0.000001455 -0.000002978 0.000003215 0.000000544 0.000005501 -0.000003694 -0.000001208 -0.000003221 -0.000000587 0.000001341 -0.000003318 -0.000000694 0.000000113 -0.000000618 -0.000001639 0.000000029 -0.000002645 0.000000839 0.000004045 -0.000004301 -0.000000947 0.000002515 -0.000004724 0.000000068 0.000003725 -0.000005305 0.000003173 0.000004185 -0.000001503 0.000002014 0.000003017 -0.000000257 0.000002331 0.000003600 -0.000002048 0.000002198 0.000000408 0.000002137 0.000001618 0.000000380 0.000003025 0.000000602 -0.000002907 0.000006872 0.000001440 -0.000001702 0.000005361 -0.000002510 -0.000001049 -0.000001373 -0.000003965 -0.000003175 -0.000001311 0.000002358 -0.000001350 0.000004632 0.000002734 -0.000002482 0.000007349 0.000003072 -0.000001081 0.000004524 -0.000001446 0.000000348 -0.000002729 -0.000003202 -0.000000801 -0.000004043 -0.000002570 -0.000000830 -0.000002415 267.2638609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;5;6;4;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0S0P0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5898,.3023,1.218;.035,-.9938,-1.2045;-2.6218,.3665,-2.7167;-1.6825,.2207,-1.0081;-2.5109,-.3477,.2521;-1.2399,1.5938,-.2925;3.3619,-.1394,.7697;3.4984,-.4037,-.7318;4.1679,1.1039,1.167;3.8239,-1.3549,1.5782;.6175,-1.0842,.5686;-3.2159,-1.6316,.1832;-.3528,2.5515,-.9601;-3.5798,-2.0167,1.597;-.1254,3.6932,.0005;4.5572,-.5516,-.97;2.9667,-1.3086,-1.034;3.1259,.4354,-1.3228;4.0583,1.3337,2.2307;3.8661,1.9794,.5862;5.2281,.9158,.9725;3.7634,-1.1617,2.6516;3.2308,-2.2441,1.3505;4.8659,-1.5806,1.327;1.185,-2.0128,.62;-.2636,-1.1942,1.199;-4.0977,-1.4989,-.4464;-2.5558,-2.372,-.2752;.5814,2.0409,-1.2026;-.8376,2.8841,-1.8806;-4.2207,-1.2589,2.0537;-4.1238,-2.965,1.581;-2.683,-2.1408,2.2083;.3559,3.3382,.9142;.5278,4.4319,-.4718;-1.069,4.1801,.2577; Gaussian 16 GINC-HAMILTON19 APULGAR Optimization Terbufos CONF563 water EM64L-G16RevC.01 102 C1[X(C9H21O2PS3)] 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 0 267.2638609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;5;6;4;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0S0P0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5898,.3023,1.218;.035,-.9938,-1.2045;-2.6218,.3665,-2.7167;-1.6825,.2207,-1.0081;-2.5109,-.3477,.2521;-1.2399,1.5938,-.2925;3.3619,-.1394,.7697;3.4984,-.4037,-.7318;4.1679,1.1039,1.167;3.8239,-1.3549,1.5782;.6175,-1.0842,.5686;-3.2159,-1.6316,.1832;-.3528,2.5515,-.9601;-3.5798,-2.0167,1.597;-.1254,3.6932,.0005;4.5572,-.5516,-.97;2.9667,-1.3086,-1.034;3.1259,.4354,-1.3228;4.0583,1.3337,2.2307;3.8661,1.9794,.5862;5.2281,.9158,.9725;3.7634,-1.1617,2.6516;3.2308,-2.2441,1.3505;4.8659,-1.5806,1.327;1.185,-2.0128,.62;-.2636,-1.1942,1.199;-4.0977,-1.4989,-.4464;-2.5558,-2.372,-.2752;.5814,2.0409,-1.2026;-.8376,2.8841,-1.8806;-4.2207,-1.2589,2.0537;-4.1238,-2.965,1.581;-2.683,-2.1408,2.2083;.3559,3.3382,.9142;.5278,4.4319,-.4718;-1.069,4.1801,.2577; Optimization Terbufos CONF563 water 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 32 32 32 31 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G1/Terbufos/gaussian/water/CONF563/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 1 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 11 4 11 4 5 6 12 13 8 9 10 16 17 18 19 20 21 22 23 24 25 26 14 27 28 15 29 30 31 32 33 34 35 36 1.8805 1.8137 2.1127 1.8685 1.9552 1.6116 1.6104 1.4664 1.4663 1.5306 1.5339 1.5312 1.0953 1.0922 1.0919 1.0937 1.0931 1.0942 1.0924 1.0928 1.0954 1.0894 1.089 1.5098 1.0916 1.0927 1.5093 1.0919 1.0922 1.0926 1.0933 1.0925 1.092 1.0934 1.0926 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 4 2 2 2 3 3 5 4 4 1 1 1 8 8 9 7 7 7 16 16 17 7 7 7 19 19 20 7 7 7 22 22 23 1 1 1 2 2 25 5 5 5 14 14 27 6 6 6 15 15 29 12 12 12 31 31 32 13 13 13 34 34 35 1 2 4 4 4 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 11 3 5 6 5 6 6 12 13 8 9 10 9 10 10 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 2 25 26 25 26 26 14 27 28 27 28 28 15 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 103.9035 101.1319 110.6227 106.7257 107.9386 117.5577 117.1813 95.4236 121.28 121.3907 111.0084 104.065 110.1703 110.316 110.7287 110.3704 108.8372 111.7826 111.5809 107.3735 108.4125 108.7116 111.6935 111.4997 108.8897 108.7034 107.8186 108.1044 111.2143 111.8515 109.2384 108.5767 108.3229 107.5063 118.0267 110.8214 107.6781 104.3808 107.5773 107.9458 107.1733 107.9964 108.8163 112.1086 111.4483 109.1718 107.1832 108.2578 108.3057 111.4832 111.8972 109.5698 110.8484 109.1132 110.7971 108.4183 109.0524 108.5486 110.6739 109.0336 110.9051 108.5283 109.1824 108.456 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 11 7 7 7 11 11 11 4 4 4 2 3 6 2 3 5 4 4 4 4 4 4 1 1 1 9 9 9 10 10 10 1 1 1 8 8 8 10 10 10 1 1 1 8 8 8 9 9 9 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 30 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 7 7 7 11 11 11 4 4 4 11 11 11 5 5 5 6 6 6 12 12 12 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 8 9 10 2 25 26 3 5 6 1 25 26 12 12 12 13 13 13 14 27 28 15 29 30 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 54.8588 173.5198 -68.165 -87.7234 32.5051 150.3572 -174.8546 -45.8604 55.7362 -81.5262 154.9566 40.4446 -71.0129 53.8527 178.403 66.8638 -58.7566 176.4115 166.1352 -72.8953 45.4955 -178.7189 -58.3426 60.3855 174.0396 -67.5303 54.447 59.2192 177.6494 -60.3734 -63.259 55.1712 177.1484 58.9104 -62.9346 177.8704 178.0445 56.1995 -62.9955 -59.2672 178.8879 59.6929 -58.8434 62.747 -178.3573 177.9693 -60.4403 58.4554 55.5228 177.1133 -63.9911 59.728 179.0545 -61.4897 -58.6041 60.7224 -179.8218 178.6826 -61.9908 57.4649 61.175 -179.5195 -60.1621 -57.127 62.1785 -178.4641 179.77 -60.9245 58.4329 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00033 0.00264 0.00281 0.00296 0.00370 0.00417 0.00442 0.00456 0.00493 0.00984 0.01149 0.01755 0.02230 0.03854 0.04289 0.04302 0.04409 0.04422 0.04433 0.04483 0.04522 0.04526 0.04552 0.04586 0.04632 0.04674 0.05937 0.06243 0.06278 0.06348 0.06376 0.07469 0.07968 0.09384 0.09406 0.10201 0.10756 0.10794 0.11936 0.11971 0.12036 0.12163 0.12254 0.12372 0.12379 0.12499 0.13120 0.13148 0.13225 0.13646 0.13845 0.14027 0.14086 0.14630 0.14703 0.15007 0.15356 0.16219 0.16466 0.16496 0.16543 0.16941 0.18214 0.18489 0.19890 0.21819 0.22414 0.23676 0.23857 0.25590 0.26426 0.27932 0.27957 0.28114 0.31415 0.31429 0.31690 0.32821 0.32908 0.32980 0.33166 0.33215 0.33260 0.33377 0.33477 0.33542 0.33557 0.33595 0.33630 0.33828 0.34049 0.34126 0.34166 0.34278 0.34295 0.34393 0.34523 0.34739 0.34909 0.35604 0.38698 0.45111 Angle between quadratic step and forces= 82.92 degrees. 1 2 0.00030909 0.00000008 0.00000006 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 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 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 3.55364 3.42741 3.99244 3.53094 3.69473 3.04555 3.04318 2.77110 2.77082 2.89247 2.89873 2.89354 2.06979 2.06390 2.06346 2.06686 2.06573 2.06779 2.06427 2.06511 2.07005 2.05872 2.05788 2.85317 2.06278 2.06494 2.85208 2.06337 2.06398 2.06465 2.06607 2.06445 2.06359 2.06630 2.06462 1.81346 1.76508 1.93073 1.86271 1.88388 2.05177 2.04520 1.66546 2.11673 2.11867 1.93746 1.81628 1.92283 1.92538 1.93258 1.92633 1.89957 1.95097 1.94745 1.87402 1.89216 1.89738 1.94942 1.94604 1.90048 1.89723 1.88179 1.88678 1.94106 1.95218 1.90657 1.89502 1.89059 1.87634 2.05995 1.93420 1.87934 1.82179 1.87758 1.88401 1.87053 1.88489 1.89920 1.95666 1.94514 1.90541 1.87070 1.88946 1.89029 1.94575 1.95297 1.91235 1.93467 1.90438 1.93377 1.89226 1.90332 1.89453 1.93162 1.90300 1.93566 1.89418 1.90559 1.89291 0.95747 3.02849 -1.18970 -1.53106 0.56732 2.62423 -3.05179 -0.80042 0.97278 -1.42290 2.70450 0.70589 -1.23941 0.93991 3.11372 1.16699 -1.02550 3.07896 2.89961 -1.27226 0.79405 -3.11923 -1.01827 1.05393 3.03756 -1.17863 0.95028 1.03357 3.10057 -1.05371 -1.10408 0.96292 3.09182 1.02818 -1.09842 3.10442 3.10746 0.98087 -1.09948 -1.03441 3.12218 1.04184 -1.02701 1.09514 -3.11292 3.10615 -1.05488 1.02024 0.96906 3.09121 -1.11686 1.04245 3.12509 -1.07320 -1.02284 1.05981 -3.13848 3.11860 -1.08194 1.00295 1.06770 -3.13321 -1.05003 -0.99705 1.08522 -3.11479 3.13758 -1.06333 1.01985 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -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 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00003 -0.00003 -0.00003 0.00001 0.00002 0.00001 0.00002 0.00003 0.00002 0.00011 0.00011 0.00011 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00053 -0.00054 -0.00054 -0.00011 -0.00012 -0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00008 -0.00008 -0.00008 -0.00004 -0.00004 -0.00004 -0.00006 -0.00007 -0.00007 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 -0.00003 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -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 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00003 -0.00003 -0.00003 0.00001 0.00002 0.00001 0.00002 0.00003 0.00002 0.00011 0.00011 0.00011 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00053 -0.00054 -0.00054 -0.00011 -0.00012 -0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00008 -0.00008 -0.00008 -0.00004 -0.00004 -0.00004 -0.00006 -0.00007 -0.00007 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 -0.00003 3.55362 3.42741 3.99243 3.53094 3.69472 3.04554 3.04319 2.77112 2.77082 2.89247 2.89873 2.89354 2.06979 2.06390 2.06346 2.06686 2.06573 2.06779 2.06427 2.06511 2.07005 2.05872 2.05789 2.85316 2.06277 2.06493 2.85208 2.06337 2.06398 2.06465 2.06607 2.06444 2.06359 2.06630 2.06462 1.81346 1.76509 1.93072 1.86272 1.88389 2.05178 2.04521 1.66545 2.11673 2.11866 1.93746 1.81628 1.92284 1.92537 1.93258 1.92633 1.89957 1.95097 1.94745 1.87402 1.89215 1.89737 1.94942 1.94604 1.90048 1.89723 1.88179 1.88678 1.94106 1.95217 1.90658 1.89502 1.89059 1.87634 2.05996 1.93420 1.87933 1.82179 1.87758 1.88401 1.87052 1.88486 1.89921 1.95667 1.94515 1.90542 1.87069 1.88945 1.89029 1.94574 1.95298 1.91236 1.93466 1.90439 1.93377 1.89225 1.90333 1.89453 1.93162 1.90300 1.93567 1.89417 1.90559 1.89292 0.95743 3.02846 -1.18973 -1.53105 0.56734 2.62424 -3.05177 -0.80039 0.97280 -1.42279 2.70461 0.70600 -1.23944 0.93987 3.11369 1.16698 -1.02551 3.07895 2.89908 -1.27281 0.79351 -3.11934 -1.01839 1.05381 3.03756 -1.17862 0.95028 1.03357 3.10057 -1.05372 -1.10408 0.96292 3.09182 1.02820 -1.09840 3.10445 3.10748 0.98089 -1.09945 -1.03439 3.12220 1.04185 -1.02703 1.09512 -3.11294 3.10613 -1.05490 1.02022 0.96904 3.09119 -1.11687 1.04237 3.12501 -1.07328 -1.02287 1.05976 -3.13853 3.11854 -1.08201 1.00289 1.06767 -3.13325 -1.05006 -0.99708 1.08518 -3.11482 3.13755 -1.06337 1.01981 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001556 0.000309 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.114371e-10 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 1 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 15 7 11 4 11 4 5 6 12 13 8 9 10 16 17 18 19 20 21 22 23 24 25 26 14 27 28 15 29 30 31 32 33 34 35 36 1.8805 1.8137 2.1127 1.8685 1.9552 1.6116 1.6104 1.4664 1.4663 1.5306 1.5339 1.5312 1.0953 1.0922 1.0919 1.0937 1.0931 1.0942 1.0924 1.0928 1.0954 1.0894 1.089 1.5098 1.0916 1.0927 1.5093 1.0919 1.0922 1.0926 1.0933 1.0925 1.092 1.0934 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 4 2 2 2 3 3 5 4 4 1 1 1 8 8 9 7 7 7 16 16 17 7 7 7 19 19 20 7 7 7 22 22 23 1 1 1 2 2 25 5 5 5 14 14 27 6 6 6 15 15 29 12 12 12 31 31 32 13 13 13 34 34 35 1 2 4 4 4 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 11 3 5 6 5 6 6 12 13 8 9 10 9 10 10 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 2 25 26 25 26 26 14 27 28 27 28 28 15 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 103.9035 101.1319 110.6227 106.7257 107.9386 117.5577 117.1813 95.4236 121.28 121.3907 111.0084 104.065 110.1703 110.316 110.7287 110.3704 108.8372 111.7826 111.5809 107.3735 108.4125 108.7116 111.6935 111.4997 108.8897 108.7034 107.8186 108.1044 111.2143 111.8515 109.2384 108.5767 108.3229 107.5063 118.0267 110.8214 107.6781 104.3808 107.5773 107.9458 107.1733 107.9964 108.8163 112.1086 111.4483 109.1718 107.1832 108.2578 108.3057 111.4832 111.8972 109.5698 110.8484 109.1132 110.7971 108.4183 109.0524 108.5486 110.6739 109.0336 110.9051 108.5283 109.1824 108.456 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 7 7 7 11 11 11 4 4 4 2 3 6 2 3 5 4 4 4 4 4 4 1 1 1 9 9 9 10 10 10 1 1 1 8 8 8 10 10 10 1 1 1 8 8 8 9 9 9 5 5 5 27 27 27 28 28 28 6 6 6 29 29 29 30 30 1 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 7 7 7 11 11 11 4 4 4 11 11 11 5 5 5 6 6 6 12 12 12 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 8 9 10 2 25 26 3 5 6 1 25 26 12 12 12 13 13 13 14 27 28 15 29 30 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 54.8588 173.5198 -68.165 -87.7234 32.5051 150.3572 -174.8546 -45.8604 55.7362 -81.5262 154.9566 40.4446 -71.0129 53.8527 178.403 66.8638 -58.7566 176.4115 166.1352 -72.8953 45.4955 -178.7189 -58.3426 60.3855 174.0396 -67.5303 54.447 59.2192 177.6494 -60.3734 -63.259 55.1712 177.1484 58.9104 -62.9346 177.8704 178.0445 56.1995 -62.9955 -59.2672 178.8879 59.6929 -58.8434 62.747 -178.3573 177.9693 -60.4403 58.4554 55.5228 177.1133 -63.9911 59.728 179.0545 -61.4897 -58.6041 60.7224 -179.8218 178.6826 -61.9908 57.4649 61.175 -179.5195 -60.1621 -57.127 62.1785 -178.4641 179.77 -60.9245 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 503 A 488 A 488 764 503 77 77 1689.0480035896 36 36 36 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 -0.0426016132 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.156829 0.000000 5.764012 3.346036 0.000000 3.958602 2.112707 1.955165 0.000000 4.262803 3.003447 3.055425 1.611635 0.000000 3.457888 3.025331 3.048370 1.610379 2.383550 0.000000 1.880505 3.961718 6.943710 5.360609 5.899245 5.030739 0.000000 2.818320 3.544958 6.480005 5.225745 6.089595 5.160879 1.530628 0.000000 2.700242 5.206137 7.856571 6.303763 6.895621 5.622591 1.533939 2.515184 0.000000 2.804741 4.714720 7.934437 6.284211 6.549965 6.151039 1.531196 2.519217 2.516482 0.000000 1.813707 1.868493 4.836414 3.078814 3.229501 3.370944 2.909454 3.233243 4.213154 3.372398 0.000000 5.282588 3.591799 3.571384 2.683626 1.466400 3.812393 6.770386 6.886733 7.935375 7.181949 3.891413 0.000000 3.684725 3.574805 3.606695 2.683844 3.812106 1.466256 4.902217 4.859779 5.201561 6.256749 4.061677 5.196483 0.000000 5.678641 4.686375 5.020504 3.923383 2.395278 4.699112 7.238576 7.624117 8.363597 7.433245 4.420967 1.509833 6.149951 0.000000 3.990333 4.842028 4.968069 3.936965 4.699181 2.394849 5.238439 5.518433 5.147551 6.600634 4.868103 6.159395 1.509257 6.861865 0.000000 3.784431 4.549794 7.445299 6.287461 7.175883 6.218382 2.150597 1.095284 2.731087 2.770574 4.262892 7.932051 5.808427 8.657240 6.394325 0.000000 3.092246 2.953415 6.071942 4.894309 5.707978 5.164162 2.185484 1.092166 3.479476 2.749595 2.852579 6.309516 5.091606 7.090879 5.970641 1.762629 0.000000 2.972097 3.407371 5.914712 4.823484 5.904849 4.632881 2.182806 1.091937 2.780581 3.479690 3.489864 6.838088 4.087872 7.714012 4.789079 1.774117 1.774915 0.000000 2.860571 5.779644 8.368741 6.684730 7.063768 5.874093 2.188501 3.479692 1.093734 2.776550 4.521977 8.117868 5.578702 8.364750 5.295686 3.748008 4.339504 3.782032 0.000000 2.897100 5.169445 7.456739 6.035008 6.796504 5.195320 2.185637 2.748033 1.093138 3.478957 4.465349 7.959647 4.529567 8.510718 4.383125 3.050543 3.774230 2.564434 1.777074 0.000000 3.697792 5.945865 8.690941 7.222337 7.874472 6.625294 2.153396 2.763562 1.094229 2.737621 5.041892 8.855116 6.128350 9.304276 6.108903 2.525173 3.753340 3.149351 1.768062 1.770787 0.000000 2.987127 5.366421 8.480870 6.705440 6.766653 6.426015 2.179065 3.477394 2.738733 1.092364 3.773813 7.417848 6.616338 7.467708 6.761771 3.757446 3.773607 4.330575 2.547850 3.760747 3.046461 0.000000 3.032190 4.278325 7.590135 5.981556 6.145744 6.116839 2.187330 2.791841 3.481425 1.092810 2.964104 6.580087 6.417068 6.818909 6.952531 3.163584 2.575012 3.786497 3.776264 4.338838 3.757219 1.774285 0.000000 3.780177 5.485461 8.729764 7.181888 7.556002 7.069674 2.156354 2.737458 2.778322 1.095425 4.344030 8.162513 7.038470 8.461338 7.381433 2.535783 3.042286 3.756831 3.156250 3.771215 2.547278 1.773575 1.764762 0.000000 2.425093 2.385215 5.593357 3.982667 4.070304 4.440708 2.875978 3.125453 4.348597 2.883537 1.089426 4.438861 5.068948 4.863953 5.887183 4.004370 2.530999 3.679079 4.695728 4.809067 5.004769 3.391225 2.184647 3.773098 0.000000 2.382221 2.430251 4.830055 2.981059 2.581397 3.309159 3.800187 4.301844 4.991978 4.108156 1.088985 3.152639 4.324365 3.439821 5.034073 5.325214 3.928635 4.528183 5.112134 5.244179 5.887458 4.281129 3.651883 5.145669 1.761766 0.000000 6.193708 4.231917 3.288177 3.017572 2.081094 4.213712 7.679340 7.679952 8.814525 8.177406 4.840974 1.091574 5.540218 2.170644 6.552569 8.722304 7.091296 7.529277 9.039394 8.751327 9.737229 8.456230 7.582260 9.137706 5.413625 4.183314 0.000000 5.154394 3.078218 3.669389 2.832333 2.092367 4.178462 6.410593 6.382501 7.705123 6.720834 3.527080 1.092717 5.437234 2.163372 6.539826 7.375055 5.674885 6.423479 7.984908 7.804945 8.541387 7.068499 6.012007 7.633846 3.863118 2.968971 1.780165 0.000000 3.146335 3.083466 3.918722 2.911363 4.169371 2.084536 4.046560 3.834974 4.399513 5.456886 3.592370 5.461451 1.091890 6.451231 2.162668 4.752119 4.115447 3.011073 4.937275 3.740695 5.252507 5.936113 5.647911 6.153979 4.485372 4.116768 5.915716 5.493251 0.000000 4.707403 4.031935 3.196995 2.927222 4.218126 2.085384 5.813831 5.561518 6.124630 7.187537 4.885039 5.505237 1.092211 6.605461 2.168022 6.460442 5.724283 4.692144 6.578442 5.387737 6.986169 7.620947 7.299989 7.921614 5.858580 5.142557 5.647647 5.758141 1.784395 0.000000 6.074357 5.366324 5.287231 4.243414 2.645696 4.746330 7.771621 8.250785 8.759936 8.059171 5.064029 2.155798 6.209914 1.092565 6.746094 9.311013 7.822715 8.261037 8.677290 8.833772 9.755921 8.007062 7.549196 9.121324 5.643172 4.048860 2.514601 3.071661 6.674758 6.639922 0.000000 6.591831 5.379625 5.641343 4.776229 3.349321 5.710479 8.042274 8.367042 9.245443 8.109101 5.200202 2.134466 7.149116 1.093316 7.925684 9.364385 7.736702 8.517835 9.265443 9.448514 10.143398 8.161248 7.393446 9.099240 5.478424 4.264111 2.502071 2.501162 7.412586 7.549433 1.773093 0.000000 5.020600 4.511159 5.526846 4.113824 2.659338 4.720612 6.528126 7.061995 7.651559 6.584357 3.833841 2.155075 6.122677 1.092458 6.741776 8.065219 6.566879 7.269783 7.584104 7.905543 8.570617 6.535380 5.976583 7.620807 4.183339 2.787149 3.075843 2.497531 6.306965 6.736092 1.779441 1.774458 0.000000 3.291185 4.832974 5.557032 4.191515 4.716188 2.654326 4.598964 5.156248 4.425755 5.873032 4.443630 6.163693 2.152686 6.680684 1.092003 6.027627 5.674860 4.593857 4.411257 3.778247 5.441513 5.905875 6.294235 6.686203 5.422829 4.583383 6.714359 6.519128 2.492947 3.072678 6.586083 7.761600 6.397608 0.000000 4.586699 5.497088 5.611342 4.786166 5.709869 3.348439 5.519966 5.681172 5.197267 6.968026 5.614167 7.156226 2.133038 7.920779 1.093439 6.428083 6.262374 4.842139 5.419122 4.275289 6.044994 7.177343 7.429416 7.629242 6.569511 5.922120 7.521350 7.472695 2.500799 2.498941 7.830214 8.975891 7.790650 1.773964 0.000000 4.798897 5.488687 5.079480 4.201784 4.751792 2.649672 6.209102 6.546160 6.141254 7.504645 5.536629 6.196017 2.155986 6.818988 1.092551 7.453273 6.934022 5.841076 6.187437 5.413503 7.128857 7.590691 7.807229 8.339817 6.600267 5.515216 6.474490 6.739759 3.071250 2.511056 6.537640 7.882574 6.809110 1.780497 1.773602 0.000000 C9H21O2PS3 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 0 267.2638609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;5;6;4;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0S0P0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9283,-.2674,-.856;.2768,-.5309,1.3876;3.1729,1.1446,1.4262;1.8196,.3609,.2526;2.3077,-.7434,-.815;1.137,1.3328,-.8349;-3.4932,-.3503,.1835;-3.2111,.0528,1.6329;-4.4343,.6644,-.478;-4.0956,-1.7565,.1195;-.7529,-1.3175,.0413;3.0659,-1.926,-.3945;.4157,2.5437,-.4308;3.0572,-2.8958,-1.5517;-.1141,3.1878,-1.6888;-4.1596,.0956,2.179;-2.5755,-.6763,2.14;-2.7348,1.0336,1.6916;-4.6238,.4164,-1.5263;-4.0306,1.6789,-.4253;-5.3939,.6526,.0477;-4.3333,-2.0383,-.9088;-3.4216,-2.5073,.5393;-5.0209,-1.7798,.7055;-1.2684,-2.1378,.5394;-.0678,-1.7458,-.6889;4.0764,-1.6043,-.1357;2.5883,-2.3548,.4898;-.3944,2.2514,.2404;1.1122,3.1972,.0991;3.5159,-2.449,-2.4369;3.6302,-3.7856,-1.2775;2.0366,-3.2009,-1.7944;-.8043,2.5167,-2.2042;-.652,4.1017,-1.4222;.7023,3.4518,-2.3651; 0.5399431 0.2381829 0.2084365 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= 488 RedAO= T EigKep= 1.30D-05 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 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= 497 496 497 497 497 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -2042.35343216634 -2042.35343217 1 2.037787063542e+03 -8.210191231745e+03 2.441035038800e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246208892 LenY= 4245955380 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= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 11114 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 810000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 3.16D-14 1.00D-09 XBig12= 2.11D+02 3.45D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 3.16D-14 1.00D-09 XBig12= 3.44D+01 6.16D-01. 108 vectors produced by pass 2 Test12= 3.16D-14 1.00D-09 XBig12= 4.15D-01 1.00D-01. 108 vectors produced by pass 3 Test12= 3.16D-14 1.00D-09 XBig12= 2.26D-03 5.04D-03. 108 vectors produced by pass 4 Test12= 3.16D-14 1.00D-09 XBig12= 1.04D-05 3.36D-04. 87 vectors produced by pass 5 Test12= 3.16D-14 1.00D-09 XBig12= 2.06D-08 1.05D-05. 21 vectors produced by pass 6 Test12= 3.16D-14 1.00D-09 XBig12= 2.77D-11 3.71D-07. 3 vectors produced by pass 7 Test12= 3.16D-14 1.00D-09 XBig12= 3.57D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 651 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 292.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.469 13.601 273.750 17.454 6.220 267.709 333.688 20.239 277.577 19.672 6.804 289.376 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT33652S 2023-11-28T14:36:05.000 -88.86378 -88.83987 -88.81637 -77.19573 -19.16504 -19.16401 -10.23226 -10.23125 -10.22985 -10.21351 -10.16095 -10.15940 -10.15805 -10.15609 -10.15540 -7.95044 -7.92631 -7.90424 -6.67810 -5.91403 -5.91039 -5.90457 -5.89028 -5.88637 -5.88010 -5.86861 -5.86098 -5.86076 -4.84015 -4.83997 -4.83812 -1.08675 -1.04318 -0.83775 -0.80756 -0.78370 -0.75890 -0.74110 -0.70662 -0.68844 -0.68658 -0.65223 -0.62572 -0.61972 -0.56929 -0.53331 -0.52623 -0.50281 -0.48376 -0.47755 -0.46929 -0.44956 -0.44107 -0.43650 -0.42577 -0.42041 -0.40828 -0.40135 -0.39400 -0.38677 -0.38519 -0.38095 -0.37973 -0.36579 -0.36349 -0.35797 -0.35515 -0.34491 -0.33817 -0.33666 -0.31732 -0.31179 -0.29549 -0.27613 -0.25632 -0.25025 -0.22948 -0.01882 -0.00952 0.00607 0.00828 0.01366 0.01913 0.02046 0.02329 0.03159 0.03431 0.03527 0.03974 0.04186 0.04601 0.05186 0.05778 0.05839 0.06044 0.06330 0.06865 0.07265 0.07492 0.07746 0.08243 0.08322 0.08810 0.09037 0.09519 0.09756 0.10232 0.10503 0.10594 0.10956 0.11107 0.11616 0.12244 0.12589 0.13035 0.13279 0.13576 0.13599 0.13819 0.14590 0.14905 0.15222 0.15378 0.16089 0.16306 0.16516 0.17158 0.17517 0.18020 0.18340 0.18417 0.18849 0.19176 0.19380 0.19790 0.20193 0.20574 0.20920 0.21575 0.22069 0.22503 0.22780 0.22902 0.23398 0.23640 0.24253 0.24583 0.24845 0.25128 0.25324 0.25718 0.26032 0.26317 0.26882 0.27091 0.27407 0.27760 0.28582 0.29289 0.30024 0.30320 0.31089 0.32217 0.32376 0.32791 0.33068 0.33466 0.34305 0.34387 0.34906 0.35280 0.35812 0.36210 0.37160 0.37535 0.38334 0.38774 0.39072 0.39442 0.40151 0.40508 0.40979 0.42534 0.42749 0.43148 0.45168 0.45714 0.46486 0.47722 0.48797 0.49988 0.50417 0.51237 0.51449 0.53095 0.53623 0.54490 0.55110 0.55571 0.55991 0.56605 0.57388 0.58412 0.58951 0.59714 0.60645 0.61603 0.63250 0.63579 0.64398 0.64702 0.65199 0.65655 0.66013 0.66718 0.66768 0.67254 0.68085 0.68686 0.68790 0.69459 0.70008 0.70244 0.71492 0.72480 0.73003 0.73134 0.73797 0.74575 0.75056 0.76261 0.77166 0.77790 0.78326 0.78737 0.79519 0.81199 0.83180 0.83418 0.84118 0.84979 0.85442 0.85866 0.86736 0.87822 0.88441 0.89314 0.89922 0.91345 0.91797 0.93719 0.94478 0.94842 0.96187 0.96351 0.97879 0.99743 1.00706 1.01837 1.03939 1.04585 1.04882 1.06374 1.06861 1.07249 1.08651 1.11460 1.13716 1.15429 1.17735 1.18623 1.20526 1.21800 1.22745 1.25344 1.26428 1.26699 1.27332 1.29227 1.31661 1.34562 1.35532 1.37774 1.38252 1.45427 1.46378 1.46544 1.46792 1.47268 1.47905 1.48539 1.49833 1.50413 1.51759 1.53762 1.54389 1.54882 1.55445 1.55906 1.56303 1.56590 1.57140 1.57447 1.60266 1.60791 1.61176 1.61852 1.61982 1.63345 1.64262 1.65368 1.65713 1.66915 1.67195 1.67533 1.68247 1.68442 1.69065 1.70322 1.70670 1.71970 1.72231 1.72594 1.73594 1.74508 1.75382 1.76581 1.76947 1.79195 1.80193 1.80823 1.81884 1.83659 1.84311 1.85713 1.86080 1.86676 1.87640 1.88973 1.91458 1.94440 1.96115 1.97587 1.98099 1.99932 2.00152 2.01208 2.02418 2.03684 2.04499 2.07300 2.07922 2.08740 2.10470 2.10710 2.12069 2.14082 2.14345 2.18104 2.18721 2.19799 2.23426 2.24884 2.27321 2.29061 2.32109 2.32552 2.34071 2.35321 2.42525 2.43491 2.44649 2.46735 2.47458 2.47987 2.48079 2.49235 2.51114 2.51862 2.52326 2.53521 2.53892 2.54329 2.55156 2.55726 2.56006 2.57179 2.57739 2.59005 2.59122 2.59977 2.60847 2.61267 2.63703 2.64711 2.64879 2.65975 2.66980 2.69308 2.69595 2.70336 2.72282 2.74746 2.76254 2.77719 2.78811 2.80365 2.82333 2.84938 2.86417 2.87407 2.88921 2.90873 2.93350 2.93957 2.96983 2.99954 3.00302 3.01301 3.03768 3.07665 3.09163 3.11056 3.16996 3.17701 3.21172 3.25240 3.28173 3.28643 3.31546 3.44547 3.68658 3.71751 3.77876 3.78466 3.79048 3.81029 3.81806 3.82300 3.82667 3.82884 3.82980 3.83229 3.84703 3.88282 3.99004 4.00216 4.22383 4.23173 4.25267 4.25808 5.06315 5.08820 5.11399 5.13669 5.42303 5.51533 7.15216 7.93989 7.97592 8.02827 13.92516 13.98775 13.99656 17.34740 17.36308 17.37069 17.41645 17.45624 17.46715 17.51139 17.55120 17.57448 23.73661 23.80616 23.85456 23.87452 23.95344 23.97288 23.98262 23.98500 23.99912 49.89227 49.90375 163.28028 189.13396 189.17003 189.21830 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 S S S P O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.190174 0.474902 -0.198045 -0.522231 -0.053175 -0.056422 0.443668 -0.536880 -0.615560 -0.667526 -0.824490 -0.255377 -0.197602 -0.470646 -0.560496 0.164534 0.153322 0.167711 0.167936 0.166726 0.166489 0.163806 0.159879 0.158645 0.253591 0.286172 0.213704 0.204125 0.207370 0.206189 0.165832 0.171695 0.162607 0.169376 0.172882 0.167112 -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 S S S P O O C C C C C C C C C 0.190174 0.474902 -0.198045 -0.522231 -0.053175 -0.056422 0.443668 -0.051312 -0.114410 -0.185196 -0.284727 0.162453 0.215957 0.029489 -0.051126 0.00000 -2.24499804e+00 -1.37776895e+00 -2.55810897e-01 3.35469435e+02 1.36005590e+01 2.73750145e+02 1.74543397e+01 6.22008996e+00 2.67709118e+02 -11.2830 -4.5995 -0.0039 -0.0028 -0.0020 8.8518 18.2764 23.6640 32.4923 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.4505 22.3993 32.3541 52.3731 59.6658 62.1845 84.5494 89.7768 104.0083 124.8020 151.6430 166.5105 225.3703 246.3346 250.6207 262.0654 275.0453 283.5388 293.6858 302.7951 309.4583 320.2135 331.3804 352.1052 364.9128 370.4706 375.5285 415.6003 438.6507 466.3873 485.1007 570.7280 598.7931 627.7769 699.1227 758.4189 790.2562 813.3323 824.6659 825.7495 826.1125 926.6991 940.8618 949.4441 964.5671 982.4350 1007.5502 1037.0742 1050.1565 1051.3002 1117.8924 1121.7145 1166.7718 1169.7832 1179.2643 1193.2396 1235.6869 1238.9328 1262.7274 1308.2765 1310.3576 1393.4554 1394.4276 1402.9669 1406.2852 1418.3993 1419.7594 1421.2108 1429.6421 1464.5019 1464.9155 1468.2675 1472.9734 1476.4664 1477.4482 1478.9028 1489.8756 1493.0749 1499.6488 1502.0364 1505.4809 3019.3289 3021.0906 3027.1672 3035.1604 3036.0629 3051.0194 3052.9667 3081.7373 3085.7260 3088.9596 3090.0281 3095.6642 3096.1617 3097.9552 3103.6559 3106.0788 3106.4927 3110.3149 3118.3656 3120.1808 3150.0610 2.7280 3.5310 3.6607 3.1584 3.0089 3.5544 4.9268 3.8256 2.1607 5.5388 5.1563 6.9958 2.5497 2.6454 1.0746 1.3228 2.5988 2.0105 1.8012 1.7854 1.2627 3.9469 1.5452 3.0814 5.1709 6.8173 3.3056 2.4901 2.7021 6.3089 9.4850 3.0491 8.4872 13.6745 6.7803 4.1728 4.6983 2.9825 1.2825 1.2403 1.2262 8.8258 1.6917 1.6574 3.0277 1.2013 2.3409 4.5963 1.3895 1.3817 2.0483 2.0551 1.5104 1.5232 1.5929 1.1474 2.3385 2.4037 1.2502 1.0954 1.0929 1.2089 1.2090 1.2230 1.2183 1.2721 1.2505 1.2003 1.1474 1.0372 1.0372 1.0458 1.0438 1.0438 1.0568 1.0566 1.0521 1.0527 1.0489 1.0831 1.0832 1.0371 1.0358 1.0377 1.0347 1.0349 1.0581 1.0570 1.0984 1.0987 1.0990 1.0592 1.1063 1.1033 1.1067 1.1033 1.1016 1.1017 1.1033 1.1080 1.1077 1.1091 0.0004 0.0010 0.0023 0.0051 0.0063 0.0081 0.0208 0.0182 0.0138 0.0508 0.0699 0.1143 0.0763 0.0946 0.0398 0.0535 0.1158 0.0952 0.0915 0.0964 0.0712 0.2384 0.1000 0.2251 0.4057 0.5513 0.2747 0.2534 0.3063 0.8085 1.3151 0.5852 1.7929 3.1752 1.9526 1.4141 1.7287 1.1624 0.5139 0.4983 0.4931 4.4656 0.8823 0.8803 1.6597 0.6831 1.4001 2.9126 0.9029 0.8998 1.5081 1.5235 1.2115 1.2280 1.3052 0.9625 2.1038 2.1738 1.1745 1.1046 1.1057 1.3830 1.3851 1.4183 1.4195 1.5079 1.4852 1.4284 1.3818 1.3107 1.3114 1.3284 1.3343 1.3406 1.3591 1.3615 1.3759 1.3827 1.3899 1.4397 1.4465 5.5703 5.5701 5.6028 5.6163 5.6203 5.8032 5.8047 6.1464 6.1637 6.1782 5.9586 6.2462 6.2314 6.2582 6.2619 6.2620 6.2641 6.2885 6.3479 6.3539 6.4840 0.1103 0.7422 0.9601 1.6983 0.1764 2.4289 2.8754 2.7088 6.9205 5.0039 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28-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C9H21O2PS3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 267.2638609999999 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oldchk=/home/apulgar/almacen/pesticidas/G1/Terbufos/gaussian/water/CONF563/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Terbufos CONF563 water 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 32 32 32 31 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 503 A 488 A 488 764 503 77 77 1689.0480035896 36 36 36 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 -0.0426016132 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.156829 0.000000 5.764012 3.346036 0.000000 3.958602 2.112707 1.955165 0.000000 4.262803 3.003447 3.055425 1.611635 0.000000 3.457888 3.025331 3.048370 1.610379 2.383550 0.000000 1.880505 3.961718 6.943710 5.360609 5.899245 5.030739 0.000000 2.818320 3.544958 6.480005 5.225745 6.089595 5.160879 1.530628 0.000000 2.700242 5.206137 7.856571 6.303763 6.895621 5.622591 1.533939 2.515184 0.000000 2.804741 4.714720 7.934437 6.284211 6.549965 6.151039 1.531196 2.519217 2.516482 0.000000 1.813707 1.868493 4.836414 3.078814 3.229501 3.370944 2.909454 3.233243 4.213154 3.372398 0.000000 5.282588 3.591799 3.571384 2.683626 1.466400 3.812393 6.770386 6.886733 7.935375 7.181949 3.891413 0.000000 3.684725 3.574805 3.606695 2.683844 3.812106 1.466256 4.902217 4.859779 5.201561 6.256749 4.061677 5.196483 0.000000 5.678641 4.686375 5.020504 3.923383 2.395278 4.699112 7.238576 7.624117 8.363597 7.433245 4.420967 1.509833 6.149951 0.000000 3.990333 4.842028 4.968069 3.936965 4.699181 2.394849 5.238439 5.518433 5.147551 6.600634 4.868103 6.159395 1.509257 6.861865 0.000000 3.784431 4.549794 7.445299 6.287461 7.175883 6.218382 2.150597 1.095284 2.731087 2.770574 4.262892 7.932051 5.808427 8.657240 6.394325 0.000000 3.092246 2.953415 6.071942 4.894309 5.707978 5.164162 2.185484 1.092166 3.479476 2.749595 2.852579 6.309516 5.091606 7.090879 5.970641 1.762629 0.000000 2.972097 3.407371 5.914712 4.823484 5.904849 4.632881 2.182806 1.091937 2.780581 3.479690 3.489864 6.838088 4.087872 7.714012 4.789079 1.774117 1.774915 0.000000 2.860571 5.779644 8.368741 6.684730 7.063768 5.874093 2.188501 3.479692 1.093734 2.776550 4.521977 8.117868 5.578702 8.364750 5.295686 3.748008 4.339504 3.782032 0.000000 2.897100 5.169445 7.456739 6.035008 6.796504 5.195320 2.185637 2.748033 1.093138 3.478957 4.465349 7.959647 4.529567 8.510718 4.383125 3.050543 3.774230 2.564434 1.777074 0.000000 3.697792 5.945865 8.690941 7.222337 7.874472 6.625294 2.153396 2.763562 1.094229 2.737621 5.041892 8.855116 6.128350 9.304276 6.108903 2.525173 3.753340 3.149351 1.768062 1.770787 0.000000 2.987127 5.366421 8.480870 6.705440 6.766653 6.426015 2.179065 3.477394 2.738733 1.092364 3.773813 7.417848 6.616338 7.467708 6.761771 3.757446 3.773607 4.330575 2.547850 3.760747 3.046461 0.000000 3.032190 4.278325 7.590135 5.981556 6.145744 6.116839 2.187330 2.791841 3.481425 1.092810 2.964104 6.580087 6.417068 6.818909 6.952531 3.163584 2.575012 3.786497 3.776264 4.338838 3.757219 1.774285 0.000000 3.780177 5.485461 8.729764 7.181888 7.556002 7.069674 2.156354 2.737458 2.778322 1.095425 4.344030 8.162513 7.038470 8.461338 7.381433 2.535783 3.042286 3.756831 3.156250 3.771215 2.547278 1.773575 1.764762 0.000000 2.425093 2.385215 5.593357 3.982667 4.070304 4.440708 2.875978 3.125453 4.348597 2.883537 1.089426 4.438861 5.068948 4.863953 5.887183 4.004370 2.530999 3.679079 4.695728 4.809067 5.004769 3.391225 2.184647 3.773098 0.000000 2.382221 2.430251 4.830055 2.981059 2.581397 3.309159 3.800187 4.301844 4.991978 4.108156 1.088985 3.152639 4.324365 3.439821 5.034073 5.325214 3.928635 4.528183 5.112134 5.244179 5.887458 4.281129 3.651883 5.145669 1.761766 0.000000 6.193708 4.231917 3.288177 3.017572 2.081094 4.213712 7.679340 7.679952 8.814525 8.177406 4.840974 1.091574 5.540218 2.170644 6.552569 8.722304 7.091296 7.529277 9.039394 8.751327 9.737229 8.456230 7.582260 9.137706 5.413625 4.183314 0.000000 5.154394 3.078218 3.669389 2.832333 2.092367 4.178462 6.410593 6.382501 7.705123 6.720834 3.527080 1.092717 5.437234 2.163372 6.539826 7.375055 5.674885 6.423479 7.984908 7.804945 8.541387 7.068499 6.012007 7.633846 3.863118 2.968971 1.780165 0.000000 3.146335 3.083466 3.918722 2.911363 4.169371 2.084536 4.046560 3.834974 4.399513 5.456886 3.592370 5.461451 1.091890 6.451231 2.162668 4.752119 4.115447 3.011073 4.937275 3.740695 5.252507 5.936113 5.647911 6.153979 4.485372 4.116768 5.915716 5.493251 0.000000 4.707403 4.031935 3.196995 2.927222 4.218126 2.085384 5.813831 5.561518 6.124630 7.187537 4.885039 5.505237 1.092211 6.605461 2.168022 6.460442 5.724283 4.692144 6.578442 5.387737 6.986169 7.620947 7.299989 7.921614 5.858580 5.142557 5.647647 5.758141 1.784395 0.000000 6.074357 5.366324 5.287231 4.243414 2.645696 4.746330 7.771621 8.250785 8.759936 8.059171 5.064029 2.155798 6.209914 1.092565 6.746094 9.311013 7.822715 8.261037 8.677290 8.833772 9.755921 8.007062 7.549196 9.121324 5.643172 4.048860 2.514601 3.071661 6.674758 6.639922 0.000000 6.591831 5.379625 5.641343 4.776229 3.349321 5.710479 8.042274 8.367042 9.245443 8.109101 5.200202 2.134466 7.149116 1.093316 7.925684 9.364385 7.736702 8.517835 9.265443 9.448514 10.143398 8.161248 7.393446 9.099240 5.478424 4.264111 2.502071 2.501162 7.412586 7.549433 1.773093 0.000000 5.020600 4.511159 5.526846 4.113824 2.659338 4.720612 6.528126 7.061995 7.651559 6.584357 3.833841 2.155075 6.122677 1.092458 6.741776 8.065219 6.566879 7.269783 7.584104 7.905543 8.570617 6.535380 5.976583 7.620807 4.183339 2.787149 3.075843 2.497531 6.306965 6.736092 1.779441 1.774458 0.000000 3.291185 4.832974 5.557032 4.191515 4.716188 2.654326 4.598964 5.156248 4.425755 5.873032 4.443630 6.163693 2.152686 6.680684 1.092003 6.027627 5.674860 4.593857 4.411257 3.778247 5.441513 5.905875 6.294235 6.686203 5.422829 4.583383 6.714359 6.519128 2.492947 3.072678 6.586083 7.761600 6.397608 0.000000 4.586699 5.497088 5.611342 4.786166 5.709869 3.348439 5.519966 5.681172 5.197267 6.968026 5.614167 7.156226 2.133038 7.920779 1.093439 6.428083 6.262374 4.842139 5.419122 4.275289 6.044994 7.177343 7.429416 7.629242 6.569511 5.922120 7.521350 7.472695 2.500799 2.498941 7.830214 8.975891 7.790650 1.773964 0.000000 4.798897 5.488687 5.079480 4.201784 4.751792 2.649672 6.209102 6.546160 6.141254 7.504645 5.536629 6.196017 2.155986 6.818988 1.092551 7.453273 6.934022 5.841076 6.187437 5.413503 7.128857 7.590691 7.807229 8.339817 6.600267 5.515216 6.474490 6.739759 3.071250 2.511056 6.537640 7.882574 6.809110 1.780497 1.773602 0.000000 C9H21O2PS3 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 0 267.2638609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;5;6;4;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0S0P0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9283,-.2674,-.856;.2768,-.5309,1.3876;3.1729,1.1446,1.4262;1.8196,.3609,.2526;2.3077,-.7434,-.815;1.137,1.3328,-.8349;-3.4932,-.3503,.1835;-3.2111,.0528,1.6329;-4.4343,.6644,-.478;-4.0956,-1.7565,.1195;-.7529,-1.3175,.0413;3.0659,-1.926,-.3945;.4157,2.5437,-.4308;3.0572,-2.8958,-1.5517;-.1141,3.1878,-1.6888;-4.1596,.0956,2.179;-2.5755,-.6763,2.14;-2.7348,1.0336,1.6916;-4.6238,.4164,-1.5263;-4.0306,1.6789,-.4253;-5.3939,.6526,.0477;-4.3333,-2.0383,-.9088;-3.4216,-2.5073,.5393;-5.0209,-1.7798,.7055;-1.2684,-2.1378,.5394;-.0678,-1.7458,-.6889;4.0764,-1.6043,-.1357;2.5883,-2.3548,.4898;-.3944,2.2514,.2404;1.1122,3.1972,.0991;3.5159,-2.449,-2.4369;3.6302,-3.7856,-1.2775;2.0366,-3.2009,-1.7944;-.8043,2.5167,-2.2042;-.652,4.1017,-1.4222;.7023,3.4518,-2.3651; 0.5399431 0.2381829 0.2084365 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= 488 RedAO= T EigKep= 1.30D-05 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 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= 497 496 497 497 497 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -2042.35343216626 -2042.35343217 1 2.037787062892e+03 -8.210191233752e+03 2.441035041457e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246208892 LenY= 4245955380 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. PT392.800S 2023-11-28T14:36:24.000 -88.86378 -88.83987 -88.81637 -77.19573 -19.16504 -19.16401 -10.23225 -10.23125 -10.22985 -10.21351 -10.16095 -10.15940 -10.15805 -10.15609 -10.15540 -7.95044 -7.92631 -7.90424 -6.67810 -5.91403 -5.91039 -5.90457 -5.89028 -5.88637 -5.88010 -5.86861 -5.86098 -5.86076 -4.84015 -4.83997 -4.83812 -1.08675 -1.04318 -0.83775 -0.80756 -0.78370 -0.75890 -0.74110 -0.70662 -0.68844 -0.68658 -0.65223 -0.62572 -0.61972 -0.56929 -0.53331 -0.52623 -0.50281 -0.48376 -0.47755 -0.46929 -0.44956 -0.44107 -0.43650 -0.42577 -0.42041 -0.40828 -0.40135 -0.39400 -0.38677 -0.38519 -0.38095 -0.37973 -0.36579 -0.36349 -0.35797 -0.35515 -0.34491 -0.33817 -0.33666 -0.31732 -0.31179 -0.29549 -0.27613 -0.25632 -0.25025 -0.22948 -0.01882 -0.00952 0.00607 0.00828 0.01366 0.01913 0.02046 0.02329 0.03159 0.03431 0.03527 0.03974 0.04186 0.04601 0.05186 0.05778 0.05839 0.06044 0.06330 0.06865 0.07265 0.07492 0.07746 0.08243 0.08322 0.08810 0.09037 0.09519 0.09756 0.10232 0.10503 0.10594 0.10956 0.11107 0.11616 0.12244 0.12589 0.13035 0.13279 0.13576 0.13599 0.13819 0.14590 0.14905 0.15222 0.15378 0.16089 0.16306 0.16516 0.17158 0.17517 0.18020 0.18340 0.18417 0.18849 0.19176 0.19380 0.19790 0.20193 0.20574 0.20920 0.21575 0.22069 0.22503 0.22780 0.22902 0.23398 0.23640 0.24253 0.24583 0.24845 0.25128 0.25324 0.25718 0.26032 0.26317 0.26882 0.27091 0.27407 0.27760 0.28582 0.29289 0.30024 0.30320 0.31089 0.32217 0.32376 0.32791 0.33068 0.33466 0.34305 0.34387 0.34906 0.35280 0.35812 0.36210 0.37160 0.37535 0.38334 0.38774 0.39072 0.39442 0.40151 0.40508 0.40979 0.42534 0.42749 0.43148 0.45168 0.45714 0.46486 0.47722 0.48797 0.49988 0.50417 0.51237 0.51449 0.53095 0.53623 0.54490 0.55110 0.55571 0.55991 0.56605 0.57388 0.58412 0.58951 0.59714 0.60645 0.61603 0.63250 0.63579 0.64398 0.64702 0.65199 0.65655 0.66013 0.66718 0.66768 0.67254 0.68085 0.68686 0.68790 0.69459 0.70008 0.70244 0.71492 0.72480 0.73003 0.73134 0.73797 0.74575 0.75056 0.76261 0.77166 0.77790 0.78326 0.78737 0.79519 0.81199 0.83180 0.83418 0.84118 0.84979 0.85442 0.85866 0.86736 0.87822 0.88441 0.89314 0.89922 0.91345 0.91797 0.93719 0.94478 0.94842 0.96187 0.96351 0.97879 0.99743 1.00706 1.01837 1.03939 1.04585 1.04882 1.06374 1.06861 1.07249 1.08651 1.11460 1.13716 1.15429 1.17735 1.18623 1.20526 1.21800 1.22745 1.25344 1.26428 1.26699 1.27332 1.29227 1.31661 1.34562 1.35532 1.37774 1.38252 1.45427 1.46378 1.46544 1.46792 1.47268 1.47905 1.48539 1.49833 1.50413 1.51759 1.53762 1.54389 1.54882 1.55445 1.55906 1.56303 1.56590 1.57140 1.57447 1.60266 1.60791 1.61176 1.61852 1.61982 1.63345 1.64262 1.65368 1.65713 1.66915 1.67195 1.67533 1.68247 1.68442 1.69065 1.70322 1.70670 1.71970 1.72231 1.72594 1.73594 1.74508 1.75382 1.76581 1.76947 1.79195 1.80193 1.80823 1.81884 1.83659 1.84311 1.85713 1.86080 1.86676 1.87640 1.88973 1.91458 1.94440 1.96115 1.97587 1.98099 1.99932 2.00152 2.01208 2.02418 2.03684 2.04499 2.07300 2.07922 2.08740 2.10470 2.10710 2.12069 2.14082 2.14345 2.18104 2.18721 2.19799 2.23426 2.24884 2.27321 2.29061 2.32109 2.32552 2.34071 2.35321 2.42525 2.43491 2.44649 2.46735 2.47458 2.47987 2.48079 2.49235 2.51114 2.51862 2.52326 2.53521 2.53892 2.54329 2.55156 2.55726 2.56006 2.57179 2.57739 2.59005 2.59122 2.59977 2.60847 2.61267 2.63703 2.64711 2.64879 2.65975 2.66980 2.69308 2.69595 2.70336 2.72282 2.74746 2.76254 2.77719 2.78811 2.80365 2.82333 2.84938 2.86417 2.87407 2.88921 2.90873 2.93350 2.93957 2.96983 2.99954 3.00302 3.01301 3.03768 3.07665 3.09163 3.11056 3.16996 3.17701 3.21172 3.25240 3.28173 3.28643 3.31546 3.44547 3.68658 3.71751 3.77876 3.78466 3.79048 3.81029 3.81806 3.82300 3.82667 3.82884 3.82980 3.83229 3.84703 3.88282 3.99004 4.00216 4.22383 4.23173 4.25267 4.25808 5.06315 5.08820 5.11399 5.13669 5.42303 5.51533 7.15216 7.93989 7.97592 8.02827 13.92516 13.98775 13.99656 17.34740 17.36308 17.37069 17.41645 17.45624 17.46715 17.51139 17.55120 17.57448 23.73661 23.80616 23.85456 23.87452 23.95344 23.97288 23.98262 23.98500 23.99912 49.89227 49.90375 163.28028 189.13396 189.17003 189.21830 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 S S S P O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.190175 0.474901 -0.198045 -0.522231 -0.053175 -0.056423 0.443668 -0.536880 -0.615560 -0.667526 -0.824489 -0.255376 -0.197602 -0.470646 -0.560496 0.164534 0.153322 0.167711 0.167936 0.166726 0.166489 0.163806 0.159879 0.158645 0.253591 0.286172 0.213704 0.204125 0.207370 0.206189 0.165832 0.171695 0.162607 0.169376 0.172882 0.167112 -0.00000 -5.7062 -3.5019 -0.6502 6.7266 -121.4094 -109.3435 -135.1180 -12.0535 -10.7901 -2.8013 0.5476 12.6135 -13.1611 -12.0535 -10.7901 -2.8013 -71.6121 -0.4488 -17.8955 11.9419 -49.5852 -14.3276 -12.6412 -3.8632 -13.3988 2.9660 -4928.7277 -1779.0101 -1077.1912 -160.3012 -142.6113 -82.1323 -21.4516 -50.4904 -13.0149 -1128.8110 -1053.8323 -496.1482 -10.9313 -35.0986 -14.6595 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON19 APULGAR 2023-11-28T00:00:00.000 0 Wavefunction Terbufos CONF563 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2042.3534322 RMSD=2.588e-09 Dipole=1.9948118,-1.0299647,1.4012852 Quadrupole=4.9579566,7.9505739,-12.9085305,5.9379798,-7.1960997,-5.1646016 PG=C01 [X(C9H21O2P1S3)] 0 1.589838449 0.3022585992 1.2180340174 0 0.0350457257 -0.9937707923 -1.20446409 0 -2.6218032905 0.3665189402 -2.7166557817 0 -1.6824913606 0.220742389 -1.0081149591 0 -2.5108903556 -0.3476682799 0.2520567953 0 -1.2398696609 1.5937975164 -0.2924849375 0 3.3619099537 -0.1393537238 0.7696570207 0 3.4984443232 -0.4037210221 -0.7317724042 0 4.1678505691 1.1038529705 1.1669820579 0 3.8238546982 -1.3548588677 1.5781839415 0 0.617516676 -1.0842401528 0.5686149043 0 -3.2158775502 -1.6316399191 0.1832095919 0 -0.3527674979 2.5515251352 -0.9601037561 0 -3.5798393986 -2.0167449017 1.5970062901 0 -0.1254005273 3.6931812829 0.0005123208 0 4.5572311016 -0.5516414551 -0.9699681162 0 2.966683674 -1.3085580505 -1.0339772147 0 3.125923229 0.4354380461 -1.3228454524 0 4.0583430396 1.333730486 2.2306639858 0 3.8660557351 1.9794211097 0.5862492415 0 5.2281024861 0.9157766694 0.9724827967 0 3.7634136913 -1.1617327313 2.6516399489 0 3.2308198849 -2.2440742065 1.3504992459 0 4.8659346053 -1.5805717128 1.3270304072 0 1.1849696537 -2.0127926514 0.6199587656 0 -0.2636098529 -1.194185555 1.1990250101 0 -4.0976610339 -1.4988899437 -0.4463688087 0 -2.5557890407 -2.3720066189 -0.2752353095 0 0.5814023171 2.0409039422 -1.2026256481 0 -0.8375561655 2.8841044374 -1.8805903803 0 -4.2207018015 -1.2588501736 2.0537230455 0 -4.1237817597 -2.9650112413 1.5809848912 0 -2.6829801156 -2.1408490019 2.2083205211 0 0.3558815949 3.338198753 0.9142006136 0 0.5278408321 4.4319443597 -0.47183613 0 -1.0690370232 4.1800852887 0.2576924215 Gaussian 16 28-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C9H21O2PS3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 267.2638609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;5;6;4;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0S0P0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5898,.3023,1.218;.035,-.9938,-1.2045;-2.6218,.3665,-2.7167;-1.6825,.2207,-1.0081;-2.5109,-.3477,.2521;-1.2399,1.5938,-.2925;3.3619,-.1394,.7697;3.4984,-.4037,-.7318;4.1679,1.1039,1.167;3.8239,-1.3549,1.5782;.6175,-1.0842,.5686;-3.2159,-1.6316,.1832;-.3528,2.5515,-.9601;-3.5798,-2.0167,1.597;-.1254,3.6932,.0005;4.5572,-.5516,-.97;2.9667,-1.3086,-1.034;3.1259,.4354,-1.3228;4.0583,1.3337,2.2307;3.8661,1.9794,.5862;5.2281,.9158,.9725;3.7634,-1.1617,2.6516;3.2308,-2.2441,1.3505;4.8659,-1.5806,1.327;1.185,-2.0128,.62;-.2636,-1.1942,1.199;-4.0977,-1.4989,-.4464;-2.5558,-2.372,-.2752;.5814,2.0409,-1.2026;-.8376,2.8841,-1.8806;-4.2207,-1.2589,2.0537;-4.1238,-2.965,1.581;-2.683,-2.1408,2.2083;.3559,3.3382,.9142;.5278,4.4319,-.4718;-1.069,4.1801,.2577; oldchk=/home/apulgar/almacen/pesticidas/G1/Terbufos/gaussian/water/CONF563/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 Terbufos CONF563 water 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 32 32 32 31 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 503 A 488 A 488 764 503 77 77 1689.0480035896 36 36 36 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 -0.0426016132 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.156829 0.000000 5.764012 3.346036 0.000000 3.958602 2.112707 1.955165 0.000000 4.262803 3.003447 3.055425 1.611635 0.000000 3.457888 3.025331 3.048370 1.610379 2.383550 0.000000 1.880505 3.961718 6.943710 5.360609 5.899245 5.030739 0.000000 2.818320 3.544958 6.480005 5.225745 6.089595 5.160879 1.530628 0.000000 2.700242 5.206137 7.856571 6.303763 6.895621 5.622591 1.533939 2.515184 0.000000 2.804741 4.714720 7.934437 6.284211 6.549965 6.151039 1.531196 2.519217 2.516482 0.000000 1.813707 1.868493 4.836414 3.078814 3.229501 3.370944 2.909454 3.233243 4.213154 3.372398 0.000000 5.282588 3.591799 3.571384 2.683626 1.466400 3.812393 6.770386 6.886733 7.935375 7.181949 3.891413 0.000000 3.684725 3.574805 3.606695 2.683844 3.812106 1.466256 4.902217 4.859779 5.201561 6.256749 4.061677 5.196483 0.000000 5.678641 4.686375 5.020504 3.923383 2.395278 4.699112 7.238576 7.624117 8.363597 7.433245 4.420967 1.509833 6.149951 0.000000 3.990333 4.842028 4.968069 3.936965 4.699181 2.394849 5.238439 5.518433 5.147551 6.600634 4.868103 6.159395 1.509257 6.861865 0.000000 3.784431 4.549794 7.445299 6.287461 7.175883 6.218382 2.150597 1.095284 2.731087 2.770574 4.262892 7.932051 5.808427 8.657240 6.394325 0.000000 3.092246 2.953415 6.071942 4.894309 5.707978 5.164162 2.185484 1.092166 3.479476 2.749595 2.852579 6.309516 5.091606 7.090879 5.970641 1.762629 0.000000 2.972097 3.407371 5.914712 4.823484 5.904849 4.632881 2.182806 1.091937 2.780581 3.479690 3.489864 6.838088 4.087872 7.714012 4.789079 1.774117 1.774915 0.000000 2.860571 5.779644 8.368741 6.684730 7.063768 5.874093 2.188501 3.479692 1.093734 2.776550 4.521977 8.117868 5.578702 8.364750 5.295686 3.748008 4.339504 3.782032 0.000000 2.897100 5.169445 7.456739 6.035008 6.796504 5.195320 2.185637 2.748033 1.093138 3.478957 4.465349 7.959647 4.529567 8.510718 4.383125 3.050543 3.774230 2.564434 1.777074 0.000000 3.697792 5.945865 8.690941 7.222337 7.874472 6.625294 2.153396 2.763562 1.094229 2.737621 5.041892 8.855116 6.128350 9.304276 6.108903 2.525173 3.753340 3.149351 1.768062 1.770787 0.000000 2.987127 5.366421 8.480870 6.705440 6.766653 6.426015 2.179065 3.477394 2.738733 1.092364 3.773813 7.417848 6.616338 7.467708 6.761771 3.757446 3.773607 4.330575 2.547850 3.760747 3.046461 0.000000 3.032190 4.278325 7.590135 5.981556 6.145744 6.116839 2.187330 2.791841 3.481425 1.092810 2.964104 6.580087 6.417068 6.818909 6.952531 3.163584 2.575012 3.786497 3.776264 4.338838 3.757219 1.774285 0.000000 3.780177 5.485461 8.729764 7.181888 7.556002 7.069674 2.156354 2.737458 2.778322 1.095425 4.344030 8.162513 7.038470 8.461338 7.381433 2.535783 3.042286 3.756831 3.156250 3.771215 2.547278 1.773575 1.764762 0.000000 2.425093 2.385215 5.593357 3.982667 4.070304 4.440708 2.875978 3.125453 4.348597 2.883537 1.089426 4.438861 5.068948 4.863953 5.887183 4.004370 2.530999 3.679079 4.695728 4.809067 5.004769 3.391225 2.184647 3.773098 0.000000 2.382221 2.430251 4.830055 2.981059 2.581397 3.309159 3.800187 4.301844 4.991978 4.108156 1.088985 3.152639 4.324365 3.439821 5.034073 5.325214 3.928635 4.528183 5.112134 5.244179 5.887458 4.281129 3.651883 5.145669 1.761766 0.000000 6.193708 4.231917 3.288177 3.017572 2.081094 4.213712 7.679340 7.679952 8.814525 8.177406 4.840974 1.091574 5.540218 2.170644 6.552569 8.722304 7.091296 7.529277 9.039394 8.751327 9.737229 8.456230 7.582260 9.137706 5.413625 4.183314 0.000000 5.154394 3.078218 3.669389 2.832333 2.092367 4.178462 6.410593 6.382501 7.705123 6.720834 3.527080 1.092717 5.437234 2.163372 6.539826 7.375055 5.674885 6.423479 7.984908 7.804945 8.541387 7.068499 6.012007 7.633846 3.863118 2.968971 1.780165 0.000000 3.146335 3.083466 3.918722 2.911363 4.169371 2.084536 4.046560 3.834974 4.399513 5.456886 3.592370 5.461451 1.091890 6.451231 2.162668 4.752119 4.115447 3.011073 4.937275 3.740695 5.252507 5.936113 5.647911 6.153979 4.485372 4.116768 5.915716 5.493251 0.000000 4.707403 4.031935 3.196995 2.927222 4.218126 2.085384 5.813831 5.561518 6.124630 7.187537 4.885039 5.505237 1.092211 6.605461 2.168022 6.460442 5.724283 4.692144 6.578442 5.387737 6.986169 7.620947 7.299989 7.921614 5.858580 5.142557 5.647647 5.758141 1.784395 0.000000 6.074357 5.366324 5.287231 4.243414 2.645696 4.746330 7.771621 8.250785 8.759936 8.059171 5.064029 2.155798 6.209914 1.092565 6.746094 9.311013 7.822715 8.261037 8.677290 8.833772 9.755921 8.007062 7.549196 9.121324 5.643172 4.048860 2.514601 3.071661 6.674758 6.639922 0.000000 6.591831 5.379625 5.641343 4.776229 3.349321 5.710479 8.042274 8.367042 9.245443 8.109101 5.200202 2.134466 7.149116 1.093316 7.925684 9.364385 7.736702 8.517835 9.265443 9.448514 10.143398 8.161248 7.393446 9.099240 5.478424 4.264111 2.502071 2.501162 7.412586 7.549433 1.773093 0.000000 5.020600 4.511159 5.526846 4.113824 2.659338 4.720612 6.528126 7.061995 7.651559 6.584357 3.833841 2.155075 6.122677 1.092458 6.741776 8.065219 6.566879 7.269783 7.584104 7.905543 8.570617 6.535380 5.976583 7.620807 4.183339 2.787149 3.075843 2.497531 6.306965 6.736092 1.779441 1.774458 0.000000 3.291185 4.832974 5.557032 4.191515 4.716188 2.654326 4.598964 5.156248 4.425755 5.873032 4.443630 6.163693 2.152686 6.680684 1.092003 6.027627 5.674860 4.593857 4.411257 3.778247 5.441513 5.905875 6.294235 6.686203 5.422829 4.583383 6.714359 6.519128 2.492947 3.072678 6.586083 7.761600 6.397608 0.000000 4.586699 5.497088 5.611342 4.786166 5.709869 3.348439 5.519966 5.681172 5.197267 6.968026 5.614167 7.156226 2.133038 7.920779 1.093439 6.428083 6.262374 4.842139 5.419122 4.275289 6.044994 7.177343 7.429416 7.629242 6.569511 5.922120 7.521350 7.472695 2.500799 2.498941 7.830214 8.975891 7.790650 1.773964 0.000000 4.798897 5.488687 5.079480 4.201784 4.751792 2.649672 6.209102 6.546160 6.141254 7.504645 5.536629 6.196017 2.155986 6.818988 1.092551 7.453273 6.934022 5.841076 6.187437 5.413503 7.128857 7.590691 7.807229 8.339817 6.600267 5.515216 6.474490 6.739759 3.071250 2.511056 6.537640 7.882574 6.809110 1.780497 1.773602 0.000000 C9H21O2PS3 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 0 267.2638609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;5;6;4;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0S0P0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9283,-.2674,-.856;.2768,-.5309,1.3876;3.1729,1.1446,1.4262;1.8196,.3609,.2526;2.3077,-.7434,-.815;1.137,1.3328,-.8349;-3.4932,-.3503,.1835;-3.2111,.0528,1.6329;-4.4343,.6644,-.478;-4.0956,-1.7565,.1195;-.7529,-1.3175,.0413;3.0659,-1.926,-.3945;.4157,2.5437,-.4308;3.0572,-2.8958,-1.5517;-.1141,3.1878,-1.6888;-4.1596,.0956,2.179;-2.5755,-.6763,2.14;-2.7348,1.0336,1.6916;-4.6238,.4164,-1.5263;-4.0306,1.6789,-.4253;-5.3939,.6526,.0477;-4.3333,-2.0383,-.9088;-3.4216,-2.5073,.5393;-5.0209,-1.7798,.7055;-1.2684,-2.1378,.5394;-.0678,-1.7458,-.6889;4.0764,-1.6043,-.1357;2.5883,-2.3548,.4898;-.3944,2.2514,.2404;1.1122,3.1972,.0991;3.5159,-2.449,-2.4369;3.6302,-3.7856,-1.2775;2.0366,-3.2009,-1.7944;-.8043,2.5167,-2.2042;-.652,4.1017,-1.4222;.7023,3.4518,-2.3651; 0.5399431 0.2381829 0.2084365 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= 488 RedAO= T EigKep= 1.30D-05 NBF= 488 NBsUse= 488 1.00D-06 EigRej= -1.00D+00 NBFU= 488 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= 497 496 497 497 497 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -2042.35343216626 -2042.35343217 1 2.037787062892e+03 -8.210191233752e+03 2.441035041457e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246208892 LenY= 4245955380 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 4.9043 252.80 0.0031 0.000 76 78 -0.11104 77 78 0.66442 77 79 -0.17694 -2042.17320079 2 Singlet-A 5.1553 240.50 0.0729 0.000 76 78 -0.20966 77 78 0.13770 77 79 0.62226 77 81 0.12506 3 Singlet-A 5.2557 235.90 0.0118 0.000 76 78 0.63716 76 81 0.10384 77 78 0.16051 77 79 0.17079 4 Singlet-A 5.5104 225.00 0.0115 0.000 75 78 0.63536 75 79 0.13627 77 80 0.18328 5 Singlet-A 5.5506 223.37 0.0009 0.000 74 78 0.11974 75 78 -0.18073 76 79 -0.34161 77 79 0.11639 77 80 0.41234 77 81 -0.26039 77 82 0.10855 77 83 -0.10211 77 85 -0.17247 6 Singlet-A 5.5965 221.54 0.0205 0.000 74 78 -0.17922 75 78 -0.10568 76 79 0.55017 77 80 0.32268 7 Singlet-A 5.7580 215.33 0.0579 0.000 77 80 0.40186 77 81 0.46982 77 82 -0.18882 77 83 0.14450 77 85 0.13207 8 Singlet-A 5.9095 209.80 0.0061 0.000 75 79 0.29367 75 80 0.13993 75 81 -0.15695 75 82 0.10360 76 80 -0.10485 76 81 0.11604 77 81 -0.18404 77 83 0.26469 77 84 0.10965 77 85 0.39068 9 Singlet-A 5.9203 209.42 0.0267 0.000 75 78 -0.11208 75 79 0.54535 75 80 -0.12599 75 82 -0.11133 77 81 0.11632 77 82 -0.22238 77 85 -0.18543 10 Singlet-A 5.9734 207.56 0.0028 0.000 74 78 0.40583 76 79 0.14447 77 81 -0.24166 77 82 -0.36856 77 83 0.23295 PT13725.600S 2023-11-28T14:46:02.000 -88.86378 -88.83987 -88.81637 -77.19573 -19.16504 -19.16401 -10.23225 -10.23125 -10.22985 -10.21351 -10.16095 -10.15940 -10.15805 -10.15609 -10.15540 -7.95044 -7.92631 -7.90424 -6.67810 -5.91403 -5.91039 -5.90457 -5.89028 -5.88637 -5.88010 -5.86861 -5.86098 -5.86076 -4.84015 -4.83997 -4.83812 -1.08675 -1.04318 -0.83775 -0.80756 -0.78370 -0.75890 -0.74110 -0.70662 -0.68844 -0.68658 -0.65223 -0.62572 -0.61972 -0.56929 -0.53331 -0.52623 -0.50281 -0.48376 -0.47755 -0.46929 -0.44956 -0.44107 -0.43650 -0.42577 -0.42041 -0.40828 -0.40135 -0.39400 -0.38677 -0.38519 -0.38095 -0.37973 -0.36579 -0.36349 -0.35797 -0.35515 -0.34491 -0.33817 -0.33666 -0.31732 -0.31179 -0.29549 -0.27613 -0.25632 -0.25025 -0.22948 -0.01882 -0.00952 0.00607 0.00828 0.01366 0.01913 0.02046 0.02329 0.03159 0.03431 0.03527 0.03974 0.04186 0.04601 0.05186 0.05778 0.05839 0.06044 0.06330 0.06865 0.07265 0.07492 0.07746 0.08243 0.08322 0.08810 0.09037 0.09519 0.09756 0.10232 0.10503 0.10594 0.10956 0.11107 0.11616 0.12244 0.12589 0.13035 0.13279 0.13576 0.13599 0.13819 0.14590 0.14905 0.15222 0.15378 0.16089 0.16306 0.16516 0.17158 0.17517 0.18020 0.18340 0.18417 0.18849 0.19176 0.19380 0.19790 0.20193 0.20574 0.20920 0.21575 0.22069 0.22503 0.22780 0.22902 0.23398 0.23640 0.24253 0.24583 0.24845 0.25128 0.25324 0.25718 0.26032 0.26317 0.26882 0.27091 0.27407 0.27760 0.28582 0.29289 0.30024 0.30320 0.31089 0.32217 0.32376 0.32791 0.33068 0.33466 0.34305 0.34387 0.34906 0.35280 0.35812 0.36210 0.37160 0.37535 0.38334 0.38774 0.39072 0.39442 0.40151 0.40508 0.40979 0.42534 0.42749 0.43148 0.45168 0.45714 0.46486 0.47722 0.48797 0.49988 0.50417 0.51237 0.51449 0.53095 0.53623 0.54490 0.55110 0.55571 0.55991 0.56605 0.57388 0.58412 0.58951 0.59714 0.60645 0.61603 0.63250 0.63579 0.64398 0.64702 0.65199 0.65655 0.66013 0.66718 0.66768 0.67254 0.68085 0.68686 0.68790 0.69459 0.70008 0.70244 0.71492 0.72480 0.73003 0.73134 0.73797 0.74575 0.75056 0.76261 0.77166 0.77790 0.78326 0.78737 0.79519 0.81199 0.83180 0.83418 0.84118 0.84979 0.85442 0.85866 0.86736 0.87822 0.88441 0.89314 0.89922 0.91345 0.91797 0.93719 0.94478 0.94842 0.96187 0.96351 0.97879 0.99743 1.00706 1.01837 1.03939 1.04585 1.04882 1.06374 1.06861 1.07249 1.08651 1.11460 1.13716 1.15429 1.17735 1.18623 1.20526 1.21800 1.22745 1.25344 1.26428 1.26699 1.27332 1.29227 1.31661 1.34562 1.35532 1.37774 1.38252 1.45427 1.46378 1.46544 1.46792 1.47268 1.47905 1.48539 1.49833 1.50413 1.51759 1.53762 1.54389 1.54882 1.55445 1.55906 1.56303 1.56590 1.57140 1.57447 1.60266 1.60791 1.61176 1.61852 1.61982 1.63345 1.64262 1.65368 1.65713 1.66915 1.67195 1.67533 1.68247 1.68442 1.69065 1.70322 1.70670 1.71970 1.72231 1.72594 1.73594 1.74508 1.75382 1.76581 1.76947 1.79195 1.80193 1.80823 1.81884 1.83659 1.84311 1.85713 1.86080 1.86676 1.87640 1.88973 1.91458 1.94440 1.96115 1.97587 1.98099 1.99932 2.00152 2.01208 2.02418 2.03684 2.04499 2.07300 2.07922 2.08740 2.10470 2.10710 2.12069 2.14082 2.14345 2.18104 2.18721 2.19799 2.23426 2.24884 2.27321 2.29061 2.32109 2.32552 2.34071 2.35321 2.42525 2.43491 2.44649 2.46735 2.47458 2.47987 2.48079 2.49235 2.51114 2.51862 2.52326 2.53521 2.53892 2.54329 2.55156 2.55726 2.56006 2.57179 2.57739 2.59005 2.59122 2.59977 2.60847 2.61267 2.63703 2.64711 2.64879 2.65975 2.66980 2.69308 2.69595 2.70336 2.72282 2.74746 2.76254 2.77719 2.78811 2.80365 2.82333 2.84938 2.86417 2.87407 2.88921 2.90873 2.93350 2.93957 2.96983 2.99954 3.00302 3.01301 3.03768 3.07665 3.09163 3.11056 3.16996 3.17701 3.21172 3.25240 3.28173 3.28643 3.31546 3.44547 3.68658 3.71751 3.77876 3.78466 3.79048 3.81029 3.81806 3.82300 3.82667 3.82884 3.82980 3.83229 3.84703 3.88282 3.99004 4.00216 4.22383 4.23173 4.25267 4.25808 5.06315 5.08820 5.11399 5.13669 5.42303 5.51533 7.15216 7.93989 7.97592 8.02827 13.92516 13.98775 13.99656 17.34740 17.36308 17.37069 17.41645 17.45624 17.46715 17.51139 17.55120 17.57448 23.73661 23.80616 23.85456 23.87452 23.95344 23.97288 23.98262 23.98500 23.99912 49.89227 49.90375 163.28028 189.13396 189.17003 189.21830 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 S S S P O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.190175 0.474901 -0.198045 -0.522231 -0.053175 -0.056423 0.443668 -0.536880 -0.615560 -0.667526 -0.824489 -0.255376 -0.197602 -0.470646 -0.560496 0.164534 0.153322 0.167711 0.167936 0.166726 0.166489 0.163806 0.159879 0.158645 0.253591 0.286172 0.213704 0.204125 0.207370 0.206189 0.165832 0.171695 0.162607 0.169376 0.172882 0.167112 -0.00000 -5.7062 -3.5019 -0.6502 6.7266 -121.4094 -109.3435 -135.1180 -12.0535 -10.7901 -2.8013 0.5476 12.6135 -13.1611 -12.0535 -10.7901 -2.8013 -71.6121 -0.4488 -17.8955 11.9419 -49.5852 -14.3276 -12.6412 -3.8632 -13.3988 2.9660 -4928.7277 -1779.0101 -1077.1912 -160.3012 -142.6113 -82.1323 -21.4516 -50.4904 -13.0149 -1128.8110 -1053.8323 -496.1482 -10.9313 -35.0986 -14.6595 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON19 APULGAR 2023-11-28T00:00:00.000 0 Electronic spectrum Terbufos CONF563 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2042.3534322 RMSD=2.593e-09 PG=C01 [X(C9H21O2P1S3)] 0 1.589838449 0.3022585992 1.2180340174 0 0.0350457257 -0.9937707923 -1.20446409 0 -2.6218032905 0.3665189402 -2.7166557817 0 -1.6824913606 0.220742389 -1.0081149591 0 -2.5108903556 -0.3476682799 0.2520567953 0 -1.2398696609 1.5937975164 -0.2924849375 0 3.3619099537 -0.1393537238 0.7696570207 0 3.4984443232 -0.4037210221 -0.7317724042 0 4.1678505691 1.1038529705 1.1669820579 0 3.8238546982 -1.3548588677 1.5781839415 0 0.617516676 -1.0842401528 0.5686149043 0 -3.2158775502 -1.6316399191 0.1832095919 0 -0.3527674979 2.5515251352 -0.9601037561 0 -3.5798393986 -2.0167449017 1.5970062901 0 -0.1254005273 3.6931812829 0.0005123208 0 4.5572311016 -0.5516414551 -0.9699681162 0 2.966683674 -1.3085580505 -1.0339772147 0 3.125923229 0.4354380461 -1.3228454524 0 4.0583430396 1.333730486 2.2306639858 0 3.8660557351 1.9794211097 0.5862492415 0 5.2281024861 0.9157766694 0.9724827967 0 3.7634136913 -1.1617327313 2.6516399489 0 3.2308198849 -2.2440742065 1.3504992459 0 4.8659346053 -1.5805717128 1.3270304072 0 1.1849696537 -2.0127926514 0.6199587656 0 -0.2636098529 -1.194185555 1.1990250101 0 -4.0976610339 -1.4988899437 -0.4463688087 0 -2.5557890407 -2.3720066189 -0.2752353095 0 0.5814023171 2.0409039422 -1.2026256481 0 -0.8375561655 2.8841044374 -1.8805903803 0 -4.2207018015 -1.2588501736 2.0537230455 0 -4.1237817597 -2.9650112413 1.5809848912 0 -2.6829801156 -2.1408490019 2.2083205211 0 0.3558815949 3.338198753 0.9142006136 0 0.5278408321 4.4319443597 -0.47183613 0 -1.0690370232 4.1800852887 0.2576924215 Gaussian 16 28-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C9H21O2PS3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 267.2638609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;5;6;4;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0S0P0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5898,.3023,1.218;.035,-.9938,-1.2045;-2.6218,.3665,-2.7167;-1.6825,.2207,-1.0081;-2.5109,-.3477,.2521;-1.2399,1.5938,-.2925;3.3619,-.1394,.7697;3.4984,-.4037,-.7318;4.1679,1.1039,1.167;3.8239,-1.3549,1.5782;.6175,-1.0842,.5686;-3.2159,-1.6316,.1832;-.3528,2.5515,-.9601;-3.5798,-2.0167,1.597;-.1254,3.6932,.0005;4.5572,-.5516,-.97;2.9667,-1.3086,-1.034;3.1259,.4354,-1.3228;4.0583,1.3337,2.2307;3.8661,1.9794,.5862;5.2281,.9158,.9725;3.7634,-1.1617,2.6516;3.2308,-2.2441,1.3505;4.8659,-1.5806,1.327;1.185,-2.0128,.62;-.2636,-1.1942,1.199;-4.0977,-1.4989,-.4464;-2.5558,-2.372,-.2752;.5814,2.0409,-1.2026;-.8376,2.8841,-1.8806;-4.2207,-1.2589,2.0537;-4.1238,-2.965,1.581;-2.683,-2.1408,2.2083;.3559,3.3382,.9142;.5278,4.4319,-.4718;-1.069,4.1801,.2577; oldchk=/home/apulgar/almacen/pesticidas/G1/Terbufos/gaussian/water/CONF563/opt- #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Terbufos CONF563 water 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 32 32 32 31 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 30.9737634 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 12.9400000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 896 A 806 A 806 1157 896 77 77 1689.0480035896 36 36 36 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 -0.0426016132 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.156829 0.000000 5.764012 3.346036 0.000000 3.958602 2.112707 1.955165 0.000000 4.262803 3.003447 3.055425 1.611635 0.000000 3.457888 3.025331 3.048370 1.610379 2.383550 0.000000 1.880505 3.961718 6.943710 5.360609 5.899245 5.030739 0.000000 2.818320 3.544958 6.480005 5.225745 6.089595 5.160879 1.530628 0.000000 2.700242 5.206137 7.856571 6.303763 6.895621 5.622591 1.533939 2.515184 0.000000 2.804741 4.714720 7.934437 6.284211 6.549965 6.151039 1.531196 2.519217 2.516482 0.000000 1.813707 1.868493 4.836414 3.078814 3.229501 3.370944 2.909454 3.233243 4.213154 3.372398 0.000000 5.282588 3.591799 3.571384 2.683626 1.466400 3.812393 6.770386 6.886733 7.935375 7.181949 3.891413 0.000000 3.684725 3.574805 3.606695 2.683844 3.812106 1.466256 4.902217 4.859779 5.201561 6.256749 4.061677 5.196483 0.000000 5.678641 4.686375 5.020504 3.923383 2.395278 4.699112 7.238576 7.624117 8.363597 7.433245 4.420967 1.509833 6.149951 0.000000 3.990333 4.842028 4.968069 3.936965 4.699181 2.394849 5.238439 5.518433 5.147551 6.600634 4.868103 6.159395 1.509257 6.861865 0.000000 3.784431 4.549794 7.445299 6.287461 7.175883 6.218382 2.150597 1.095284 2.731087 2.770574 4.262892 7.932051 5.808427 8.657240 6.394325 0.000000 3.092246 2.953415 6.071942 4.894309 5.707978 5.164162 2.185484 1.092166 3.479476 2.749595 2.852579 6.309516 5.091606 7.090879 5.970641 1.762629 0.000000 2.972097 3.407371 5.914712 4.823484 5.904849 4.632881 2.182806 1.091937 2.780581 3.479690 3.489864 6.838088 4.087872 7.714012 4.789079 1.774117 1.774915 0.000000 2.860571 5.779644 8.368741 6.684730 7.063768 5.874093 2.188501 3.479692 1.093734 2.776550 4.521977 8.117868 5.578702 8.364750 5.295686 3.748008 4.339504 3.782032 0.000000 2.897100 5.169445 7.456739 6.035008 6.796504 5.195320 2.185637 2.748033 1.093138 3.478957 4.465349 7.959647 4.529567 8.510718 4.383125 3.050543 3.774230 2.564434 1.777074 0.000000 3.697792 5.945865 8.690941 7.222337 7.874472 6.625294 2.153396 2.763562 1.094229 2.737621 5.041892 8.855116 6.128350 9.304276 6.108903 2.525173 3.753340 3.149351 1.768062 1.770787 0.000000 2.987127 5.366421 8.480870 6.705440 6.766653 6.426015 2.179065 3.477394 2.738733 1.092364 3.773813 7.417848 6.616338 7.467708 6.761771 3.757446 3.773607 4.330575 2.547850 3.760747 3.046461 0.000000 3.032190 4.278325 7.590135 5.981556 6.145744 6.116839 2.187330 2.791841 3.481425 1.092810 2.964104 6.580087 6.417068 6.818909 6.952531 3.163584 2.575012 3.786497 3.776264 4.338838 3.757219 1.774285 0.000000 3.780177 5.485461 8.729764 7.181888 7.556002 7.069674 2.156354 2.737458 2.778322 1.095425 4.344030 8.162513 7.038470 8.461338 7.381433 2.535783 3.042286 3.756831 3.156250 3.771215 2.547278 1.773575 1.764762 0.000000 2.425093 2.385215 5.593357 3.982667 4.070304 4.440708 2.875978 3.125453 4.348597 2.883537 1.089426 4.438861 5.068948 4.863953 5.887183 4.004370 2.530999 3.679079 4.695728 4.809067 5.004769 3.391225 2.184647 3.773098 0.000000 2.382221 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8.570617 6.535380 5.976583 7.620807 4.183339 2.787149 3.075843 2.497531 6.306965 6.736092 1.779441 1.774458 0.000000 3.291185 4.832974 5.557032 4.191515 4.716188 2.654326 4.598964 5.156248 4.425755 5.873032 4.443630 6.163693 2.152686 6.680684 1.092003 6.027627 5.674860 4.593857 4.411257 3.778247 5.441513 5.905875 6.294235 6.686203 5.422829 4.583383 6.714359 6.519128 2.492947 3.072678 6.586083 7.761600 6.397608 0.000000 4.586699 5.497088 5.611342 4.786166 5.709869 3.348439 5.519966 5.681172 5.197267 6.968026 5.614167 7.156226 2.133038 7.920779 1.093439 6.428083 6.262374 4.842139 5.419122 4.275289 6.044994 7.177343 7.429416 7.629242 6.569511 5.922120 7.521350 7.472695 2.500799 2.498941 7.830214 8.975891 7.790650 1.773964 0.000000 4.798897 5.488687 5.079480 4.201784 4.751792 2.649672 6.209102 6.546160 6.141254 7.504645 5.536629 6.196017 2.155986 6.818988 1.092551 7.453273 6.934022 5.841076 6.187437 5.413503 7.128857 7.590691 7.807229 8.339817 6.600267 5.515216 6.474490 6.739759 3.071250 2.511056 6.537640 7.882574 6.809110 1.780497 1.773602 0.000000 C9H21O2PS3 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 0 267.2638609999999 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;5;6;4;1;2;3;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0S0S0P0O0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9283,-.2674,-.856;.2768,-.5309,1.3876;3.1729,1.1446,1.4262;1.8196,.3609,.2526;2.3077,-.7434,-.815;1.137,1.3328,-.8349;-3.4932,-.3503,.1835;-3.2111,.0528,1.6329;-4.4343,.6644,-.478;-4.0956,-1.7565,.1195;-.7529,-1.3175,.0413;3.0659,-1.926,-.3945;.4157,2.5437,-.4308;3.0572,-2.8958,-1.5517;-.1141,3.1878,-1.6888;-4.1596,.0956,2.179;-2.5755,-.6763,2.14;-2.7348,1.0336,1.6916;-4.6238,.4164,-1.5263;-4.0306,1.6789,-.4253;-5.3939,.6526,.0477;-4.3333,-2.0383,-.9088;-3.4216,-2.5073,.5393;-5.0209,-1.7798,.7055;-1.2684,-2.1378,.5394;-.0678,-1.7458,-.6889;4.0764,-1.6043,-.1357;2.5883,-2.3548,.4898;-.3944,2.2514,.2404;1.1122,3.1972,.0991;3.5159,-2.449,-2.4369;3.6302,-3.7856,-1.2775;2.0366,-3.2009,-1.7944;-.8043,2.5167,-2.2042;-.652,4.1017,-1.4222;.7023,3.4518,-2.3651; 0.5399431 0.2381829 0.2084365 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= 806 RedAO= T EigKep= 7.87D-06 NBF= 806 NBsUse= 806 1.00D-06 EigRej= -1.00D+00 NBFU= 806 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= 885 882 882 885 885 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -2042.35887640834 -2042.43010022859 -0.071223820249 -2042.42649479781 0.003605430777 -2042.43264187051 -0.006147072703 -2042.43274396411 -0.000102093597 -2042.43274829905 -0.000004334936 -2042.43274890369 -0.000000604643 -2042.43274895355 -0.000000049858 -2042.43274895879 -0.000000005241 -2042.43274895927 -0.000000000476 -2042.43274895895 0.000000000312 -2042.43274896 11 2.037527400314e+03 -8.210588526095e+03 2.441612679585e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245097104 LenY= 4244293392 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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2.37421 2.40058 2.42494 2.43671 2.45222 2.46427 2.47594 2.49429 2.49980 2.52085 2.53743 2.56040 2.61512 2.65778 2.67560 2.68421 2.70505 2.72838 2.78627 2.80591 2.81456 2.83610 2.85042 2.86263 2.86473 2.88537 2.88791 2.88910 2.90916 2.91816 2.93025 2.94027 2.95258 2.95421 2.96022 2.98386 2.98970 2.99360 3.00742 3.01025 3.01486 3.04428 3.04487 3.06683 3.08405 3.09680 3.10695 3.10934 3.12042 3.12359 3.13925 3.14924 3.15299 3.18076 3.18872 3.19434 3.20188 3.20822 3.22131 3.22416 3.23088 3.23151 3.25340 3.25887 3.26484 3.26822 3.27257 3.28202 3.28837 3.29790 3.31930 3.32719 3.32854 3.34303 3.35194 3.35831 3.37025 3.37961 3.39386 3.40301 3.42283 3.44273 3.45362 3.45784 3.48138 3.49977 3.51977 3.53885 3.55324 3.57040 3.59521 3.60426 3.60690 3.62360 3.63018 3.65493 3.66755 3.66972 3.69069 3.71916 3.72683 3.79573 3.82201 3.82908 3.83488 3.84359 3.85879 3.86257 3.87101 3.87904 3.89114 3.89221 3.90616 3.91777 3.94616 3.95217 3.95679 3.96331 3.97469 4.05883 4.09363 4.10182 4.13008 4.16271 4.20880 4.21702 4.25376 4.27705 4.28236 4.29583 4.30203 4.30454 4.31403 4.31636 4.32566 4.32789 4.33857 4.34199 4.35132 4.35508 4.35807 4.36735 4.37686 4.38092 4.39316 4.39732 4.40463 4.42041 4.42897 4.44371 4.45418 4.46263 4.49196 4.50850 4.51133 4.52046 4.52395 4.53006 4.55051 4.55652 4.56804 4.57337 4.58125 4.58529 4.59646 4.60459 4.61794 4.62529 4.63023 4.63743 4.66835 4.67983 4.68982 4.69226 4.70066 4.71411 4.71916 4.72554 4.73216 4.77758 4.78096 4.80920 4.82240 4.84665 4.85761 4.87413 4.91017 4.92002 4.94424 4.95598 4.98235 5.00171 5.11725 5.13793 5.14945 5.17451 5.21306 5.23427 5.25394 5.25816 5.26762 5.30712 5.31767 5.35989 5.38297 5.44324 5.47378 5.48542 5.49250 5.49823 5.50414 5.53808 5.55742 5.56331 5.56785 5.60516 5.64616 5.71037 5.74969 5.75605 5.75638 5.77235 5.78568 5.79901 5.80516 5.81451 5.83144 5.83578 5.85847 5.86544 5.87765 5.88377 5.89007 5.97617 6.25731 6.33325 6.44784 7.16052 7.18574 7.20087 7.20737 7.21492 7.21850 7.22428 7.24450 7.27547 7.29192 7.30773 7.31744 7.42333 7.42987 7.43042 7.43924 7.46903 7.50819 7.52179 7.58658 7.61670 7.74773 7.75552 7.75947 7.76046 7.84751 7.85556 7.88527 7.88945 7.95008 7.95693 7.96638 7.99396 7.99950 8.04786 8.10808 8.14593 8.21271 8.21819 8.23895 8.25579 8.26164 8.26541 8.26949 8.38443 8.43884 8.50322 8.61387 8.62844 14.20929 14.29744 14.30411 14.40375 14.40945 14.42769 14.43968 14.46752 14.49699 14.72757 14.79447 14.86979 14.95808 17.44535 17.47918 17.53297 17.64058 17.77598 17.79502 17.90845 17.95033 18.04597 24.02127 24.15489 24.23405 24.24398 24.40171 24.41559 24.50529 24.51602 24.52221 50.15768 50.17364 164.10538 189.32333 189.34126 189.58577 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 S S S P O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.495288 -0.407900 -0.716609 1.204560 -0.501775 -0.482997 0.178810 -0.529796 -0.350843 -0.388330 -0.225945 0.077328 0.040400 -0.568141 -0.622487 0.167001 0.172035 0.167795 0.170122 0.168260 0.168469 0.160819 0.158614 0.165888 0.227085 0.261770 0.186552 0.197852 0.228486 0.189528 0.159578 0.163958 0.170194 0.178758 0.165908 0.160343 -0.00000 -5.6992 -3.4668 -0.8406 6.7236 -121.2684 -109.3856 -133.7672 -11.8289 -11.0114 -2.8459 0.2053 12.0881 -12.2935 -11.8289 -11.0114 -2.8459 -69.8638 -0.8129 -17.5210 11.7996 -48.3511 -14.9928 -11.1071 -3.6848 -13.2114 2.7387 -4926.0426 -1784.1475 -1072.6672 -155.8044 -141.2497 -78.4092 -21.3814 -50.6708 -13.3428 -1129.8261 -1049.3550 -495.5758 -10.6800 -34.7636 -14.0399 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON19 APULGAR 2023-11-28T00:00:00.000 0 Single Point Terbufos CONF563 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2042.432749 RMSD=4.902e-09 Dipole=1.9735838,-0.9858021,1.4596583 Quadrupole=4.8227224,7.7513237,-12.574046,5.6113293,-7.4514326,-4.8241079 PG=C01 [X(C9H21O2P1S3)] 0 1.589838449 0.3022585992 1.2180340174 0 0.0350457257 -0.9937707923 -1.20446409 0 -2.6218032905 0.3665189402 -2.7166557817 0 -1.6824913606 0.220742389 -1.0081149591 0 -2.5108903556 -0.3476682799 0.2520567953 0 -1.2398696609 1.5937975164 -0.2924849375 0 3.3619099537 -0.1393537238 0.7696570207 0 3.4984443232 -0.4037210221 -0.7317724042 0 4.1678505691 1.1038529705 1.1669820579 0 3.8238546982 -1.3548588677 1.5781839415 0 0.617516676 -1.0842401528 0.5686149043 0 -3.2158775502 -1.6316399191 0.1832095919 0 -0.3527674979 2.5515251352 -0.9601037561 0 -3.5798393986 -2.0167449017 1.5970062901 0 -0.1254005273 3.6931812829 0.0005123208 0 4.5572311016 -0.5516414551 -0.9699681162 0 2.966683674 -1.3085580505 -1.0339772147 0 3.125923229 0.4354380461 -1.3228454524 0 4.0583430396 1.333730486 2.2306639858 0 3.8660557351 1.9794211097 0.5862492415 0 5.2281024861 0.9157766694 0.9724827967 0 3.7634136913 -1.1617327313 2.6516399489 0 3.2308198849 -2.2440742065 1.3504992459 0 4.8659346053 -1.5805717128 1.3270304072 0 1.1849696537 -2.0127926514 0.6199587656 0 -0.2636098529 -1.194185555 1.1990250101 0 -4.0976610339 -1.4988899437 -0.4463688087 0 -2.5557890407 -2.3720066189 -0.2752353095 0 0.5814023171 2.0409039422 -1.2026256481 0 -0.8375561655 2.8841044374 -1.8805903803 0 -4.2207018015 -1.2588501736 2.0537230455 0 -4.1237817597 -2.9650112413 1.5809848912 0 -2.6829801156 -2.1408490019 2.2083205211 0 0.3558815949 3.338198753 0.9142006136 0 0.5278408321 4.4319443597 -0.47183613 0 -1.0690370232 4.1800852887 0.2576924215