Gaussian 16 GINC-FLAMENCA ALCAMI Optimization Isoxathion CONF138 water EM64L-G16RevC.01 23-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 82 82 552 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C13H16NO4PS)] C1[X(C13H16NO4PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 297.1821609999998 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;7;3;4;5;6;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.884,1.9359,1.3835;-2.255,.5504,.1194;-1.2856,.4947,-1.1982;-3.5989,.631,-.7205;-2.1452,-.892,.7698;1.9919,.112,-1.9386;.6793,.2571,-2.2767;2.1315,.1092,-.6069;3.4689,-.0377,-.055;.0489,.3432,-1.1437;.9109,.2553,-.029;-4.8386,1.1003,-.1409;-2.4724,-2.1296,.0824;3.6712,.1781,1.3094;4.5524,-.3909,-.8614;4.9348,.0405,1.8579;5.8145,-.5271,-.3049;-5.42,.1255,.8521;-1.2243,-2.9151,-.2275;6.0103,-.3128,1.0526;.6722,.2862,1.0198;-4.6707,2.078,.314;-5.5019,1.2329,-.9926;-3.1177,-2.6753,.7683;-3.0461,-1.93,-.823;2.8425,.4616,1.9453;4.4198,-.5694,-1.9201;-6.4018,.4863,1.1591;-5.5505,-.864,.4143;-4.8098,.036,1.7512;-1.5169,-3.8859,-.6283;-.6023,-2.4244,-.975;-.6275,-3.0907,.667;5.0805,.2141,2.9156;6.6481,-.804,-.9361;6.9979,-.4182,1.4815; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6489521/Gau-3468388.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6489521/" chk=opt-b3lyp-pople.chk #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 Isoxathion CONF138 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 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R36 R37 1 2 2 2 3 4 5 6 6 7 8 8 9 9 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 2 3 4 5 10 12 13 7 8 10 9 11 14 15 11 21 18 22 23 19 24 25 16 26 17 27 20 34 20 35 28 29 30 31 32 33 36 1.9118 1.6367 1.5869 1.586 1.3442 1.4467 1.453 1.3633 1.339 1.2994 1.4543 1.3583 1.3961 1.396 1.4119 1.076 1.508 1.0913 1.0877 1.507 1.0884 1.0902 1.3843 1.0824 1.386 1.0818 1.3892 1.0817 1.3881 1.0817 1.0902 1.0899 1.0903 1.0903 1.0893 1.0896 1.0819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 2 2 7 6 6 6 9 8 8 14 3 3 7 8 8 10 4 4 4 18 18 22 5 5 5 19 19 24 9 9 16 9 9 17 14 14 20 15 15 20 12 12 12 28 28 29 13 13 13 31 31 32 16 16 17 2 2 2 2 2 2 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 3 4 5 4 5 5 10 12 13 8 10 9 11 11 14 15 15 7 11 11 10 21 21 18 22 23 22 23 23 19 24 25 24 25 25 16 26 26 17 27 27 20 34 34 20 35 35 28 29 30 29 30 30 31 32 33 32 33 33 17 36 36 116.2336 118.5214 111.9944 94.4282 104.9641 108.7712 123.9969 122.0125 124.408 110.3158 104.9487 118.2587 109.2261 132.5151 119.2423 121.3409 119.4168 116.9837 130.1813 112.8348 102.6742 128.1093 129.2144 112.6113 109.0122 104.3795 111.3474 111.0604 108.1145 110.7781 105.2133 110.8155 111.0591 111.128 107.6506 120.271 120.2424 119.485 119.9745 120.7906 119.2328 120.149 119.6305 120.2199 120.3925 119.5086 120.0988 108.5835 111.6248 112.3488 107.808 107.3946 108.8927 108.509 112.2906 111.6454 107.5805 107.7779 108.8566 119.7961 120.1111 120.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 8 7 7 6 6 6 6 11 11 6 6 9 9 8 8 15 15 8 8 14 14 3 3 7 7 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 9 9 26 26 9 9 27 27 14 14 34 34 15 15 35 35 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 3 3 3 4 4 4 5 5 5 10 10 12 12 12 13 13 13 7 8 8 10 10 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 11 11 11 11 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 10 10 10 12 12 12 13 13 13 7 11 18 22 23 19 24 25 10 9 11 3 11 14 15 14 15 10 21 10 21 16 26 16 26 17 27 17 27 8 21 8 21 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 20 34 20 34 20 35 20 35 17 36 17 36 16 36 16 36 58.8303 -176.2749 -65.4949 -38.0274 -161.1667 91.3843 175.026 -58.0024 42.0907 177.006 -2.8149 -70.7068 53.39 168.7199 108.6394 -131.2635 -15.1883 0.1689 179.9477 -0.1099 179.9815 -0.167 169.4054 -10.6469 -10.5208 169.4269 0.0079 179.5266 179.939 -0.5423 179.828 -0.631 -0.1207 179.4203 -179.807 -0.3347 0.1406 179.6129 179.9301 0.4189 0.1033 -179.408 -173.5181 -54.8088 67.8464 63.6845 -177.6062 -54.9511 -56.8605 61.8488 -175.4961 173.0858 -68.132 54.4486 56.5439 175.3261 -62.0934 -63.2659 55.5163 178.0968 0.0356 179.7568 -179.5089 0.2124 -0.0761 179.8132 -179.5566 0.3327 0.0303 179.8812 -179.6893 0.1616 -0.0099 -179.8608 -179.8985 0.2506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 572 A 552 A 876 572 1880.8727879469 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= 552 RedAO= T EigKep= 1.09D-06 NBF= 552 NBsUse= 551 1.00D-06 EigRej= 2.64D-07 NBFU= 551 Berny optimization. local minimum Step number 30 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00246 0.00301 0.00465 0.00579 0.00686 0.01340 0.01556 0.01903 0.02063 0.02177 0.02204 0.02229 0.02238 0.02255 0.02264 0.02273 0.02296 0.02344 0.03197 0.03378 0.04153 0.05097 0.05253 0.05541 0.05607 0.05682 0.05772 0.05985 0.06020 0.06266 0.11658 0.11760 0.13213 0.13960 0.14301 0.14727 0.15410 0.15776 0.15794 0.15970 0.15993 0.15999 0.16004 0.16040 0.16077 0.16139 0.16241 0.16408 0.16583 0.21428 0.21984 0.22011 0.22329 0.22688 0.23315 0.23488 0.24624 0.25389 0.25523 0.27005 0.29217 0.30120 0.30866 0.32032 0.32178 0.33069 0.34654 0.34794 0.34811 0.34838 0.34880 0.34915 0.34984 0.35064 0.35263 0.35363 0.35773 0.35781 0.35797 0.35831 0.35917 0.36638 0.37378 0.39324 0.41295 0.42534 0.42794 0.43157 0.44375 0.45763 0.46765 0.47539 0.47686 0.48406 0.49604 0.51449 0.53338 0.55604 0.57171 0.61093 0.65018 -3.09817710e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3.66307 3.12466 3.01384 3.01316 2.57211 2.78468 2.79710 2.64963 2.57619 2.47788 2.75376 2.57982 2.65362 2.65227 2.67397 2.03247 2.85944 2.06297 2.05679 2.85514 2.05802 2.05983 2.62773 2.04758 2.63010 2.04620 2.63898 2.04810 2.63693 2.04813 2.06660 2.06356 2.06436 2.06733 2.06212 2.06398 2.04838 2.02579 2.08193 1.95417 1.64530 1.83419 1.88739 2.14718 2.14992 2.15911 1.91428 1.81871 2.05631 1.90358 2.32325 2.08878 2.10964 2.08476 2.04577 2.25445 1.98230 1.80585 2.24411 2.23300 1.95395 1.88713 1.80089 1.95938 1.95239 1.90239 1.92445 1.81608 1.90072 1.95671 1.95953 1.90029 2.09658 2.09570 2.09090 2.09547 2.09429 2.09343 2.09853 2.08795 2.09671 2.09936 2.08751 2.09632 1.89447 1.93519 1.94859 1.89404 1.88800 1.90219 1.89554 1.94371 1.93627 1.89167 1.89188 1.90351 2.09166 2.09558 2.09595 0.89013 3.08284 -1.27893 -0.74752 -2.89723 1.51132 3.03622 -1.03324 0.70784 -2.57540 0.60838 -1.29544 0.87187 2.88548 1.81645 -2.36536 -0.34088 -0.01008 3.13893 0.00665 -3.09589 0.01001 3.10882 -0.03555 -0.04483 3.09399 -0.00059 3.11933 -3.13091 -0.01099 3.13872 -0.00503 -0.00014 3.13930 -3.13830 0.00131 0.00053 3.14013 3.09442 -0.02569 -0.00623 -3.12634 -3.04283 -0.96390 1.16081 1.11397 -3.09029 -0.96558 -1.03120 1.04773 -3.11075 3.04551 -1.15587 0.96791 1.03090 3.11271 -1.04670 -1.11488 0.96693 3.09071 -0.00047 3.14064 -3.13992 0.00119 -0.00030 3.14051 -3.13991 0.00091 0.00070 -3.14128 -3.14040 0.00080 -0.00031 -3.14152 -3.14112 0.00086 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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-0.00007 -0.00005 -0.00003 -0.00006 0.00002 -0.00001 0.00004 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 3.66307 3.12466 3.01384 3.01316 2.57210 2.78467 2.79710 2.64962 2.57619 2.47789 2.75376 2.57983 2.65362 2.65227 2.67397 2.03247 2.85944 2.06297 2.05680 2.85515 2.05802 2.05983 2.62773 2.04759 2.63010 2.04620 2.63898 2.04809 2.63693 2.04813 2.06660 2.06355 2.06436 2.06734 2.06212 2.06398 2.04838 2.02579 2.08191 1.95416 1.64529 1.83418 1.88743 2.14718 2.14992 2.15919 1.91430 1.81870 2.05631 1.90356 2.32327 2.08879 2.10964 2.08476 2.04577 2.25445 1.98230 1.80586 2.24411 2.23299 1.95402 1.88710 1.80089 1.95937 1.95236 1.90239 1.92447 1.81608 1.90072 1.95670 1.95952 1.90029 2.09659 2.09570 2.09090 2.09547 2.09428 2.09343 2.09853 2.08795 2.09671 2.09936 2.08751 2.09631 1.89444 1.93520 1.94861 1.89404 1.88799 1.90220 1.89556 1.94370 1.93626 1.89169 1.89188 1.90350 2.09166 2.09558 2.09594 0.89030 3.08299 -1.27874 -0.74761 -2.89731 1.51124 3.03604 -1.03343 0.70765 -2.57524 0.60857 -1.29499 0.87233 2.88593 1.81636 -2.36545 -0.34096 -0.01006 3.13893 0.00660 -3.09588 0.01001 3.10839 -0.03595 -0.04520 3.09364 -0.00055 3.11931 -3.13092 -0.01105 3.13874 -0.00502 -0.00014 3.13928 -3.13833 0.00126 0.00051 3.14011 3.09438 -0.02568 -0.00626 -3.12631 -3.04280 -0.96389 1.16085 1.11400 -3.09028 -0.96554 -1.03115 1.04776 -3.11068 3.04545 -1.15590 0.96784 1.03083 3.11267 -1.04677 -1.11493 0.96690 3.09065 -0.00046 3.14063 -3.13988 0.00120 -0.00029 3.14052 -3.13989 0.00093 0.00068 -3.14129 -3.14040 0.00081 -0.00030 -3.14152 -3.14112 0.00085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001391 0.000333 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.835414e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 3 4 5 6 6 7 8 8 9 9 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 2 3 4 5 10 12 13 7 8 10 9 11 14 15 11 21 18 22 23 19 24 25 16 26 17 27 20 34 20 35 28 29 30 31 32 33 36 1.9384 1.6535 1.5949 1.5945 1.3611 1.4736 1.4802 1.4021 1.3633 1.3112 1.4572 1.3652 1.4042 1.4035 1.415 1.0755 1.5132 1.0917 1.0884 1.5109 1.0891 1.09 1.3905 1.0835 1.3918 1.0828 1.3965 1.0838 1.3954 1.0838 1.0936 1.092 1.0924 1.094 1.0912 1.0922 1.084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 3 3 4 2 2 2 7 6 6 6 9 8 8 14 3 3 7 8 8 10 4 4 4 18 18 22 5 5 5 19 19 24 9 9 16 9 9 17 14 14 20 15 15 20 12 12 12 28 28 29 13 13 13 31 31 32 16 16 17 2 2 2 2 2 2 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 3 4 5 4 5 5 10 12 13 8 10 9 11 11 14 15 15 7 11 11 10 21 21 18 22 23 22 23 23 19 24 25 24 25 25 16 26 26 17 27 27 20 34 34 20 35 35 28 29 30 29 30 30 31 32 33 32 33 33 17 36 36 116.069 119.2857 111.9656 94.2685 105.0912 108.1394 123.0245 123.1815 123.7078 109.6803 104.2045 117.8178 109.0669 133.1124 119.6783 120.8733 119.4482 117.2139 129.1704 113.5773 103.4675 128.578 127.9415 111.9533 108.1246 103.1833 112.2641 111.8636 108.9987 110.2628 104.0536 108.9033 112.1113 112.273 108.8786 120.1255 120.0747 119.7998 120.0616 119.9938 119.9445 120.2369 119.6306 120.1325 120.2845 119.6055 120.11 108.5454 110.8784 111.6458 108.5202 108.1743 108.9876 108.6064 111.3666 110.9402 108.3848 108.3968 109.0632 119.8434 120.0678 120.0888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 8 7 7 6 6 6 6 11 11 6 6 9 9 8 8 15 15 8 8 14 14 3 3 7 7 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 9 9 26 26 9 9 27 27 14 14 34 34 15 15 35 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 3 3 3 4 4 4 5 5 5 10 10 12 12 12 13 13 13 7 8 8 10 10 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 11 11 11 11 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 10 10 10 12 12 12 13 13 13 7 11 18 22 23 19 24 25 10 9 11 3 11 14 15 14 15 10 21 10 21 16 26 16 26 17 27 17 27 8 21 8 21 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 20 34 20 34 20 35 20 35 17 36 17 36 16 36 16 51.0007 176.6339 -73.2774 -42.8299 -165.9989 86.5923 173.9627 -59.2006 40.556 -147.5597 34.8577 -74.2232 49.9545 165.3261 104.0751 -135.5251 -19.5307 -0.5778 179.8475 0.3809 -177.3817 0.5736 178.1222 -2.0366 -2.5684 177.2727 -0.0341 178.7243 -179.3878 -0.6294 179.8352 -0.2882 -0.0082 179.8684 -179.8112 0.0749 0.0303 179.9164 177.2974 -1.4718 -0.357 -179.1262 -174.3413 -55.2277 66.5093 63.8258 -177.0606 -55.3236 -59.0834 60.0303 -178.2328 174.4947 -66.2262 55.4574 59.066 178.345 -59.9714 -63.8778 55.4013 177.0848 -0.0271 179.9451 -179.904 0.0682 -0.0173 179.9382 -179.9034 0.052 0.0402 -179.982 -179.9318 0.046 -0.018 -179.9958 -179.9732 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0367759559 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 0 297.1821609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;7;3;4;5;6;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.884,1.9359,1.3835;-2.2549,.5504,.1194;-1.2856,.4947,-1.1982;-3.5989,.631,-.7205;-2.1452,-.892,.7697;1.9919,.112,-1.9386;.6792,.2571,-2.2767;2.1315,.1092,-.6069;3.4689,-.0377,-.055;.0489,.3432,-1.1437;.9109,.2553,-.0289;-4.8386,1.1003,-.1408;-2.4724,-2.1296,.0824;3.6712,.1781,1.3094;4.5524,-.3909,-.8614;4.9348,.0405,1.8578;5.8145,-.5271,-.3049;-5.42,.1255,.8521;-1.2243,-2.9151,-.2275;6.0103,-.3128,1.0526;.6722,.2862,1.0198;-4.6707,2.078,.314;-5.5019,1.2329,-.9926;-3.1177,-2.6753,.7683;-3.0461,-1.93,-.823;2.8425,.4616,1.9453;4.4198,-.5694,-1.9201;-6.4018,.4863,1.1591;-5.5505,-.864,.4143;-4.8098,.036,1.7512;-1.5169,-3.8859,-.6283;-.6023,-2.4244,-.975;-.6275,-3.0907,.667;5.0805,.2141,2.9156;6.6481,-.804,-.9361;6.9979,-.4182,1.4815; 0.000000 1.911830 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5.835508 3.545288 3.049368 4.403282 4.400218 5.424131 6.132943 3.132410 5.427407 0.000000 3.066003 2.879392 4.112837 2.089038 3.861457 7.286285 6.123924 7.245818 8.557778 5.294456 6.068856 1.091674 4.657977 8.889802 9.670030 10.231428 10.914749 2.175566 5.992707 11.172067 5.986583 0.000000 4.446411 3.517638 4.306413 2.021799 4.352083 7.656209 6.356821 7.778956 9.175724 5.648904 6.626388 1.088409 4.620084 9.628727 10.228078 11.008240 11.535249 2.168153 5.924790 11.893138 6.650278 1.774826 0.000000 4.856548 3.433600 4.196576 3.696372 2.039557 6.803434 6.121094 6.167732 7.135179 4.905679 4.880935 4.223163 1.089057 6.998436 8.437796 8.189407 9.445361 3.518839 2.169674 9.339942 4.254413 4.930956 4.940650 0.000000 4.610483 2.762791 3.080612 2.556086 2.103426 6.020322 5.087104 5.728826 6.926265 4.048569 4.505271 3.429619 1.090017 7.141900 8.096875 8.444424 9.263964 3.270837 2.172390 9.422141 4.264609 4.306670 3.894083 1.772677 0.000000 5.577316 5.518727 5.222248 7.028505 5.005305 4.040895 4.815360 2.688876 2.161224 4.203609 2.792710 8.164807 5.614952 1.083535 3.408810 2.145974 3.874666 8.367531 4.852665 3.396666 2.388684 8.228854 9.017665 6.131561 6.460964 0.000000 7.282193 7.078792 5.868532 8.233240 7.363455 2.474601 3.848479 2.710709 2.159115 4.530337 4.070960 9.611114 7.858234 3.407700 1.082802 3.875023 2.148030 10.380868 7.005117 3.397322 4.859831 9.665932 10.121347 8.776780 8.219682 4.306735 0.000000 4.965382 4.344103 5.679238 3.402994 4.471151 9.050933 7.928040 8.819652 10.066641 6.922083 7.505711 2.130306 4.691946 10.185433 11.298974 11.490600 12.485714 1.093596 6.198601 12.577430 7.167748 2.518989 2.480975 4.451456 4.304361 9.367783 11.411963 0.000000 4.923184 3.669683 4.744516 2.708631 3.468141 8.110197 7.012514 7.864692 9.111593 5.981051 6.551908 2.158658 3.229840 9.256048 10.334206 10.568507 11.522020 1.091986 4.684811 11.632316 6.225208 3.079617 2.521284 3.041700 2.692802 8.464961 10.447319 1.773988 0.000000 3.768119 3.130155 4.637038 2.806915 2.909903 7.832578 6.869304 7.411710 8.563297 5.718510 6.062530 2.168514 3.361728 8.558632 9.855843 9.829644 10.974534 1.092412 4.848498 10.967424 5.586883 2.512365 3.080699 3.095937 3.330521 7.692438 10.079112 1.770471 1.778216 0.000000 6.211528 4.545818 4.372989 4.908022 3.390884 6.046044 5.595714 5.492323 6.311135 4.656528 4.544100 5.910162 2.129389 6.308964 7.424912 7.406191 8.374304 5.603455 1.093986 8.370041 4.168783 6.702648 6.406918 2.483892 2.517604 5.680903 7.710823 6.601222 4.954538 5.404140 0.000000 5.101854 3.491376 2.878288 4.141175 2.772124 4.301977 3.833025 3.854600 4.855634 2.931981 2.929168 5.428012 2.162147 5.118109 5.946374 6.354306 7.036718 5.554382 1.091227 7.216812 2.835872 6.065860 5.952829 3.078211 2.505158 4.624194 6.134473 6.637879 5.154396 5.363252 1.772179 0.000000 5.266896 3.999748 4.010752 4.905793 2.681231 5.291891 5.081392 4.419580 5.087800 3.982182 3.412081 5.943835 2.157592 4.850531 6.348051 5.951358 7.220312 5.695496 1.092211 7.053693 2.741569 6.496379 6.674529 2.523860 3.077254 4.080364 6.812401 6.727911 5.349843 5.204184 1.773110 1.778270 0.000000 7.869206 7.974995 7.631282 9.492996 7.414158 5.796796 6.877165 4.616997 3.402067 6.511940 5.142231 10.613127 7.929679 2.144396 3.876028 1.083805 3.399356 10.763980 7.016074 2.155085 4.851544 10.638702 11.479362 8.345029 8.815691 2.464862 4.958828 11.742582 10.851728 10.029291 7.676548 6.819920 6.140910 0.000000 9.155704 9.123828 8.088413 10.416651 9.170855 4.841405 6.242100 4.631303 3.401665 6.729010 5.934316 11.761773 9.647484 3.874964 2.145269 3.399397 1.083825 12.392548 8.644338 2.153886 6.436464 11.785013 12.365549 10.441526 10.174546 4.958491 2.467720 13.428486 12.458709 11.956181 9.278429 7.921872 8.211611 4.296925 0.000000 9.404549 9.495669 8.802270 10.949088 9.200395 6.104546 7.438056 5.339682 3.882519 7.506581 6.344749 12.194732 9.685607 3.397920 3.398798 2.154523 2.153769 12.564698 8.657062 1.083955 6.441642 12.206614 12.954937 10.271860 10.430183 4.290109 4.291318 13.580159 12.640077 11.944822 9.272151 8.205545 7.950297 2.483648 2.482549 0.000000 C13H16NO4PS 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 0 297.1821609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;7;3;4;5;6;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0162,1.1915,1.9644;-2.2813,.317,.2549;-1.2802,.7976,-.9701;-3.6186,.5996,-.5669;-2.0852,-1.2622,.3561;2.0592,1.547,-1.2439;.7042,1.78,-1.519;2.1799,.4842,-.3988;3.5222,.0837,.0029;.0742,.8487,-.8445;.9365,-.0009,-.1117;-4.9521,.6572,.0577;-2.3515,-2.1962,-.7609;3.6901,-.9807,.9033;4.6524,.7461,-.501;4.9669,-1.3727,1.2902;5.9269,.347,-.1089;-5.4612,-.7177,.4322;-1.052,-2.6571,-1.3787;6.0887,-.7114,.7858;.6701,-.8409,.5049;-4.8952,1.3259,.9187;-5.5666,1.1213,-.7115;-2.8977,-3.0156,-.2959;-3.0016,-1.7048,-1.4848;2.8246,-1.4977,1.3002;4.5333,1.5671,-1.1968;-6.4884,-.6213,.7947;-5.46,-1.3824,-.4341;-4.8604,-1.1674,1.2261;-1.2744,-3.4181,-2.1324;-.529,-1.8326,-1.866;-.3968,-3.0994,-.6251;5.0871,-2.1947,1.9863;6.7945,.863,-.5034;7.0827,-1.0195,1.0891; 0.6719677 0.1316294 0.1272980 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= 567 567 567 567 567 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= 552 RedAO= T EigKep= 1.36D-06 NBF= 552 NBsUse= 550 1.00D-06 EigRej= 6.49D-07 NBFU= 550 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= 569 569 569 569 569 MxSgAt= 36 MxSgA2= 36. 1 -5.25351448e-01 -5.10269087e-01 2.24232301e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 15 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002255583 0.011146738 0.010341872 -0.000368713 -0.001226406 -0.002598834 -0.008596934 0.000061927 -0.005272133 0.002550044 -0.003718379 -0.006044972 0.001674734 0.002475819 0.005131284 0.021219839 -0.002891469 -0.012110197 -0.013594694 0.001692563 -0.018804919 0.007922450 -0.000773524 0.012252496 -0.003514681 0.000612711 -0.001565055 0.000621983 -0.000122318 0.009817697 -0.004332405 0.000044558 0.006291361 -0.010807899 0.004824259 0.002431348 -0.004409562 -0.010808913 -0.004490410 -0.003190085 0.001344595 0.004823336 0.000891265 -0.001437480 -0.005237671 0.000453346 0.000796862 0.004646713 0.003648306 -0.001178570 -0.003163169 -0.001995904 -0.002215241 0.002669473 0.002975043 -0.001871978 -0.001002040 0.004960960 -0.000434616 0.002226666 -0.000035303 -0.000454466 -0.001188360 0.001105435 0.000654052 -0.000106789 0.000378034 -0.000412149 -0.001727667 -0.000641757 0.000360699 0.001783874 -0.000118320 0.003274374 -0.000246700 -0.000778142 0.000196382 0.000245545 -0.001774456 0.000359601 -0.000810629 -0.002192210 0.001199484 0.000494862 0.000898384 -0.001401987 -0.001481354 0.001820487 -0.000239398 0.000796140 -0.001078018 -0.002297999 -0.000937157 0.000614236 0.002246028 -0.000634068 0.000515203 0.000657071 0.002222897 0.000248392 0.000148565 0.001494463 0.001259419 -0.000404772 -0.000891359 0.001415942 -0.000206621 0.000643454 0.021219839 0.004821343 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1600.56848316577 -1600.56848558811 -0.000002422340 -1600.56848559221 -0.000000004104 -1600.56848561141 -0.000000019196 -1600.56848561268 -0.000000001268 -1600.56848561275 -0.000000000075 -1600.56848561278 -0.000000000031 -1600.56848561279 -0.000000000011 -1600.56848561272 0.000000000077 -1600.56848561 9 1.595975118281e+03 -7.499476346016e+03 2.437502224423e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549081964 LenY= 7548754208 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) PT55721.800S 2024-09-23T02:29:46.000 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 P O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.420011 0.473846 -0.149065 -0.089277 -0.088088 0.207122 -0.419927 -0.488170 0.729016 -0.358439 0.682264 -0.180778 -0.223980 -0.723720 0.335103 -0.659405 -0.336555 -0.485971 -0.529496 -0.180721 0.230853 0.196867 0.195576 0.197338 0.202583 0.179044 0.162866 0.172610 0.169453 0.181681 0.171163 0.171614 0.169896 0.168414 0.167873 0.168421 -0.00000 -88.82234 -77.22127 -19.22377 -19.19464 -19.16995 -19.16774 -14.37337 -10.29048 -10.26315 -10.23597 -10.23321 -10.20484 -10.19105 -10.18716 -10.18647 -10.18308 -10.18195 -10.18179 -10.16173 -10.16020 -7.91035 -6.70113 -5.87495 -5.86704 -5.86660 -4.86396 -4.86304 -4.86106 -1.16133 -1.12375 -1.07301 -1.04961 -0.89178 -0.86982 -0.82203 -0.79072 -0.76732 -0.76050 -0.75847 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1.01393 1.01849 1.03311 1.03915 1.04231 1.04701 1.06213 1.06900 1.07889 1.09092 1.09377 1.09909 1.11064 1.11524 1.13225 1.13400 1.14382 1.15909 1.18029 1.19195 1.20801 1.23139 1.23956 1.24801 1.25798 1.26023 1.27092 1.28239 1.28983 1.31246 1.31844 1.33833 1.35796 1.38300 1.38792 1.41542 1.45519 1.46507 1.47204 1.48646 1.49279 1.49974 1.50783 1.51293 1.52254 1.53398 1.53943 1.55425 1.56119 1.56698 1.57134 1.58106 1.58585 1.59997 1.60073 1.61140 1.61947 1.63138 1.63479 1.63945 1.64685 1.64893 1.65847 1.66392 1.66795 1.67090 1.69347 1.70132 1.70769 1.71591 1.73592 1.74926 1.75301 1.76572 1.77551 1.77668 1.79467 1.79749 1.80456 1.81705 1.81957 1.83518 1.84821 1.86717 1.87236 1.87742 1.88550 1.89706 1.91773 1.92370 1.92942 1.93909 1.94565 1.95600 1.96121 1.97128 1.97413 1.98569 1.99221 2.00948 2.01901 2.02320 2.04127 2.06316 2.06769 2.07984 2.08407 2.08746 2.12160 2.12466 2.15090 2.17733 2.18054 2.19041 2.20317 2.27716 2.28423 2.29681 2.31887 2.32907 2.33074 2.33376 2.34880 2.37413 2.37719 2.40557 2.41659 2.43296 2.44995 2.46580 2.47114 2.49503 2.49976 2.50655 2.51370 2.51783 2.58069 2.59223 2.60282 2.60957 2.62970 2.64268 2.64885 2.65173 2.65937 2.66634 2.67630 2.69940 2.70828 2.71521 2.72507 2.73140 2.75782 2.76046 2.76368 2.77360 2.77927 2.78750 2.78902 2.79878 2.80952 2.81587 2.83554 2.83695 2.84358 2.84643 2.86225 2.87846 2.88242 2.91054 2.91846 2.92404 2.93350 2.94463 2.94704 2.96518 2.96993 2.97956 3.02237 3.04298 3.06754 3.07613 3.08839 3.11734 3.13002 3.14434 3.18570 3.19894 3.21386 3.22809 3.28486 3.28867 3.30276 3.33545 3.35833 3.36947 3.38465 3.41860 3.44589 3.49396 3.52349 3.54817 3.58985 3.64892 3.74956 3.80555 3.81180 3.81925 3.82755 3.83631 3.84084 3.84812 3.89276 3.95942 3.97010 3.99321 4.03441 4.07939 4.15548 4.16849 4.21950 4.23642 4.24029 4.37809 4.51429 4.74848 4.84587 4.98725 5.02465 5.04188 5.06016 5.09612 5.17775 5.22026 5.43423 5.44660 5.45589 5.69233 5.86334 7.22285 7.99995 13.95135 13.98832 14.04577 17.35198 17.39065 17.49321 23.60210 23.77108 23.85121 23.86713 23.90504 23.94612 23.95657 23.97676 23.99303 24.05456 24.09604 24.17514 24.18590 35.54873 49.89304 49.90392 49.92595 49.94235 163.33662 189.20266 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 P O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.395069 0.510065 -0.194741 -0.148308 -0.110873 0.195697 -0.481632 0.191097 0.692847 -0.164909 0.048610 -0.157295 -0.248205 -0.743273 0.311069 -0.706266 -0.338548 -0.499788 -0.519176 -0.159813 0.220336 0.195847 0.200187 0.201300 0.206578 0.181779 0.164878 0.175346 0.169960 0.176229 0.173662 0.168843 0.172217 0.170542 0.170159 0.170649 -0.00000 -5.84067438e-01 -3.21589814e+00 -6.29479792e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4846 -8.1740 -0.1600 8.3093 -82.8521 -133.9616 -144.0413 3.5428 9.6326 3.1768 37.4329 -13.6766 -23.7563 3.5428 9.6326 3.1768 -58.0134 -47.0135 -14.1750 -22.4504 -21.5579 4.9933 -3.5149 -26.0051 2.4343 -25.3369 -7307.6135 -1324.7642 -1011.0211 -28.9353 82.6520 54.6638 18.9073 42.4147 8.0425 -1734.8909 -1776.7513 -388.2431 -114.6759 61.5114 -3.1563 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1600.5684856 2.912E-9 2.913E-6 28.48195,-10.9544738,-17.5274762,3.6864833,4.20429,-2.8743703 C01 [X(C13H16N1O4P1S1)] -0.7529494 -2.6590738 1.7462793 -0.000002220 -0.000000833 0.000000717 0.000004440 0.000000517 0.000003059 -0.000001833 -0.000003000 0.000003781 -0.000006545 0.000006940 -0.000003009 0.000004692 -0.000003959 -0.000007563 -0.000005164 0.000005288 -0.000004835 0.000001028 0.000001691 -0.000002982 0.000002425 -0.000004583 0.000007282 -0.000000526 0.000000757 -0.000001666 -0.000005016 0.000000466 0.000002109 0.000001236 -0.000000771 -0.000000942 0.000006540 -0.000009335 -0.000000363 0.000000319 0.000008325 0.000008673 0.000000407 0.000002267 -0.000000174 0.000000052 0.000000412 -0.000001784 0.000000794 0.000000577 -0.000001541 0.000000460 0.000001839 -0.000002577 -0.000000911 -0.000001417 0.000001830 0.000000311 -0.000004954 -0.000001088 0.000000468 0.000003398 -0.000000531 -0.000002502 0.000000891 -0.000001310 -0.000001236 -0.000000995 0.000001256 -0.000003189 -0.000002250 0.000002134 0.000000655 -0.000002048 0.000000051 0.000000106 -0.000003470 -0.000000070 0.000000974 0.000001167 -0.000000268 -0.000000993 0.000000975 -0.000001195 -0.000000704 -0.000001299 0.000001141 -0.000000290 -0.000001999 0.000001432 0.000000207 -0.000001751 0.000001543 0.000002273 -0.000001645 0.000000453 0.000000722 0.000001390 0.000001084 0.000001486 0.000000258 0.000000437 0.000000575 0.000002106 -0.000001405 0.000000149 0.000002571 -0.000001549 0.000000811 0.000002473 -0.000002130 297.1821609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;7;3;4;5;6;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8865,2.3129,.8973;-2.2607,.6529,-.031;-1.2824,.3032,-1.3174;-3.6113,.5144,-.8679;-2.1436,-.6102,.935;2.0789,.5564,-1.9697;.7286,.6829,-2.3254;2.1756,.1404,-.675;3.5093,-.0531,-.1207;.0765,.3287,-1.2444;.9202,-.0211,-.1636;-4.9156,.9959,-.3797;-2.4998,-1.989,.5313;3.655,-.4427,1.2205;4.6528,.1415,-.9109;4.9232,-.6334,1.758;5.9185,-.0519,-.3652;-5.4813,.0996,.7003;-1.2502,-2.7983,.2742;6.0583,-.4393,.968;.6336,-.3554,.8177;-4.7917,2.0258,-.0395;-5.5334,.9905,-1.2757;-3.0702,-2.3728,1.3759;-3.1501,-1.9442,-.3423;2.7792,-.5937,1.8403;4.5507,.4406,-1.9465;-6.4878,.4474,.949;-5.5472,-.9338,.3534;-4.8755,.1315,1.6088;-1.5401,-3.8342,.0749;-.7035,-2.4212,-.5917;-.5912,-2.7862,1.1451;5.0264,-.9332,2.7944;6.7965,.0995,-.9824;7.0456,-.589,1.3898; Gaussian 16 GINC-FLAMENCA ALCAMI Optimization Isoxathion CONF138 water EM64L-G16RevC.01 102 C1[X(C13H16NO4PS)] 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 0 297.1821609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;7;3;4;5;6;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8865,2.3129,.8973;-2.2607,.6529,-.031;-1.2824,.3032,-1.3174;-3.6113,.5144,-.8679;-2.1436,-.6102,.935;2.0789,.5564,-1.9697;.7286,.6829,-2.3254;2.1756,.1404,-.675;3.5093,-.0531,-.1207;.0765,.3287,-1.2444;.9202,-.0211,-.1636;-4.9156,.9959,-.3797;-2.4998,-1.989,.5313;3.655,-.4427,1.2205;4.6528,.1415,-.9109;4.9232,-.6334,1.758;5.9185,-.0519,-.3652;-5.4813,.0996,.7003;-1.2502,-2.7983,.2742;6.0583,-.4393,.968;.6336,-.3554,.8177;-4.7917,2.0258,-.0395;-5.5334,.9905,-1.2757;-3.0702,-2.3728,1.3759;-3.1501,-1.9442,-.3423;2.7792,-.5937,1.8403;4.5507,.4406,-1.9465;-6.4878,.4474,.949;-5.5472,-.9338,.3534;-4.8755,.1315,1.6088;-1.5401,-3.8342,.0749;-.7035,-2.4212,-.5917;-.5912,-2.7862,1.1451;5.0264,-.9332,2.7944;6.7965,.0995,-.9824;7.0456,-.589,1.3898; Optimization Isoxathion CONF138 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 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 3 4 5 6 6 7 8 8 9 9 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 2 3 4 5 10 12 13 7 8 10 9 11 14 15 11 21 18 22 23 19 24 25 16 26 17 27 20 34 20 35 28 29 30 31 32 33 36 1.9384 1.6535 1.5949 1.5945 1.3611 1.4736 1.4802 1.4021 1.3633 1.3112 1.4572 1.3652 1.4042 1.4035 1.415 1.0755 1.5132 1.0917 1.0884 1.5109 1.0891 1.09 1.3905 1.0835 1.3918 1.0828 1.3965 1.0838 1.3954 1.0838 1.0936 1.092 1.0924 1.094 1.0912 1.0922 1.084 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 1 3 3 4 2 2 2 7 6 6 6 9 8 8 14 3 3 7 8 8 10 4 4 4 18 18 22 5 5 5 19 19 24 9 9 16 9 9 17 14 14 20 15 15 20 12 12 12 28 28 29 13 13 13 31 31 32 16 16 17 2 2 2 2 2 2 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 3 4 5 4 5 5 10 12 13 8 10 9 11 11 14 15 15 7 11 11 10 21 21 18 22 23 22 23 23 19 24 25 24 25 25 16 26 26 17 27 27 20 34 34 20 35 35 28 29 30 29 30 30 31 32 33 32 33 33 17 36 36 116.069 119.2857 111.9656 94.2685 105.0912 108.1394 123.0245 123.1815 123.7078 109.6803 104.2045 117.8178 109.0669 133.1124 119.6783 120.8733 119.4482 117.2139 129.1704 113.5773 103.4675 128.578 127.9415 111.9533 108.1246 103.1833 112.2641 111.8636 108.9987 110.2628 104.0536 108.9033 112.1113 112.273 108.8786 120.1255 120.0747 119.7998 120.0616 119.9938 119.9445 120.2369 119.6306 120.1325 120.2845 119.6055 120.11 108.5454 110.8784 111.6458 108.5202 108.1743 108.9876 108.6064 111.3666 110.9402 108.3848 108.3968 109.0632 119.8434 120.0678 120.0888 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 8 7 7 6 6 6 6 11 11 6 6 9 9 8 8 15 15 8 8 14 14 3 3 7 7 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 9 9 26 26 9 9 27 27 14 14 34 34 15 15 35 35 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 3 3 3 4 4 4 5 5 5 10 10 12 12 12 13 13 13 7 8 8 10 10 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 11 11 11 11 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 10 10 10 12 12 12 13 13 13 7 11 18 22 23 19 24 25 10 9 11 3 11 14 15 14 15 10 21 10 21 16 26 16 26 17 27 17 27 8 21 8 21 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 20 34 20 34 20 35 20 35 17 36 17 36 16 36 16 36 51.0007 176.6339 -73.2774 -42.8299 -165.9989 86.5923 173.9627 -59.2006 40.556 -147.5597 34.8577 -74.2232 49.9545 165.3261 104.0751 -135.5251 -19.5307 -0.5778 179.8475 0.3809 -177.3817 0.5736 178.1222 -2.0366 -2.5684 177.2727 -0.0341 178.7243 -179.3878 -0.6294 179.8352 -0.2882 -0.0082 179.8684 -179.8112 0.0749 0.0303 179.9164 177.2974 -1.4718 -0.357 -179.1262 -174.3413 -55.2277 66.5093 63.8258 -177.0606 -55.3236 -59.0834 60.0303 -178.2328 174.4947 -66.2262 55.4574 59.066 178.345 -59.9714 -63.8778 55.4013 177.0848 -0.0271 179.9451 -179.904 0.0682 -0.0173 179.9382 -179.9034 0.052 0.0402 -179.982 -179.9318 0.046 -0.018 -179.9958 -179.9732 0.049 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00151 0.00176 0.00255 0.00293 0.00306 0.00347 0.00523 0.01191 0.01257 0.01618 0.01706 0.01791 0.01936 0.02196 0.02319 0.02499 0.02722 0.02813 0.02837 0.02874 0.03484 0.04244 0.04320 0.04406 0.04413 0.04447 0.04468 0.04559 0.04845 0.05967 0.06287 0.09193 0.09328 0.09731 0.10257 0.10794 0.11614 0.11639 0.12062 0.12173 0.12220 0.12271 0.12348 0.12466 0.12836 0.12852 0.12966 0.13389 0.14227 0.15450 0.16064 0.16220 0.16557 0.16698 0.18709 0.19217 0.19359 0.19592 0.19806 0.20817 0.22561 0.24346 0.24779 0.25541 0.25794 0.26728 0.27226 0.27854 0.28769 0.29126 0.31454 0.32038 0.32216 0.32872 0.33550 0.33567 0.33640 0.33835 0.33876 0.34069 0.34381 0.34578 0.34670 0.35165 0.35185 0.35705 0.35785 0.35901 0.36232 0.36418 0.37889 0.39821 0.41312 0.41593 0.41675 0.44425 0.45227 0.46022 0.46678 0.50113 0.50938 0.56581 Angle between quadratic step and forces= 74.59 degrees. 1 2 0.00056568 0.00000022 0.00000010 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3.66307 3.12466 3.01384 3.01316 2.57211 2.78468 2.79710 2.64963 2.57619 2.47788 2.75376 2.57982 2.65362 2.65227 2.67397 2.03247 2.85944 2.06297 2.05679 2.85514 2.05802 2.05983 2.62773 2.04758 2.63010 2.04620 2.63898 2.04810 2.63693 2.04813 2.06660 2.06356 2.06436 2.06733 2.06212 2.06398 2.04838 2.02579 2.08193 1.95417 1.64530 1.83419 1.88739 2.14718 2.14992 2.15911 1.91428 1.81871 2.05631 1.90358 2.32325 2.08878 2.10964 2.08476 2.04577 2.25445 1.98230 1.80585 2.24411 2.23300 1.95395 1.88713 1.80089 1.95938 1.95239 1.90239 1.92445 1.81608 1.90072 1.95671 1.95953 1.90029 2.09658 2.09570 2.09090 2.09547 2.09429 2.09343 2.09853 2.08795 2.09671 2.09936 2.08751 2.09632 1.89447 1.93519 1.94859 1.89404 1.88800 1.90219 1.89554 1.94371 1.93627 1.89167 1.89188 1.90351 2.09166 2.09558 2.09595 0.89013 3.08284 -1.27893 -0.74752 -2.89723 1.51132 3.03622 -1.03324 0.70784 -2.57540 0.60838 -1.29544 0.87187 2.88548 1.81645 -2.36536 -0.34088 -0.01008 3.13893 0.00665 -3.09589 0.01001 3.10882 -0.03555 -0.04483 3.09399 -0.00059 3.11933 -3.13091 -0.01099 3.13872 -0.00503 -0.00014 3.13930 -3.13830 0.00131 0.00053 3.14013 3.09442 -0.02569 -0.00623 -3.12634 -3.04283 -0.96390 1.16081 1.11397 -3.09029 -0.96558 -1.03120 1.04773 -3.11075 3.04551 -1.15587 0.96791 1.03090 3.11271 -1.04670 -1.11488 0.96693 3.09071 -0.00047 3.14064 -3.13992 0.00119 -0.00030 3.14051 -3.13991 0.00091 0.00070 -3.14128 -3.14040 0.00080 -0.00031 -3.14152 -3.14112 0.00086 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00003 -0.00004 -0.00001 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 -0.00003 0.00001 0.00010 0.00001 -0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00003 -0.00004 0.00006 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00000 0.00002 0.00002 -0.00000 -0.00003 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00003 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00002 -0.00002 -0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00013 0.00011 0.00015 -0.00008 -0.00007 -0.00007 -0.00028 -0.00029 -0.00029 0.00051 0.00058 0.00017 0.00018 0.00017 0.00013 0.00014 0.00015 0.00000 -0.00004 -0.00003 0.00008 0.00002 -0.00110 -0.00111 -0.00111 -0.00112 0.00004 -0.00003 0.00005 -0.00002 -0.00001 -0.00006 -0.00000 -0.00005 0.00000 -0.00004 -0.00001 -0.00005 -0.00010 -0.00004 -0.00004 0.00003 -0.00005 -0.00006 -0.00004 -0.00007 -0.00008 -0.00006 -0.00002 -0.00003 -0.00000 0.00007 0.00009 0.00006 0.00004 0.00006 0.00003 0.00007 0.00009 0.00006 0.00002 -0.00002 0.00007 0.00003 0.00000 -0.00001 0.00005 0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00003 -0.00004 -0.00001 0.00003 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 -0.00003 0.00001 0.00010 0.00001 -0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00003 -0.00004 0.00006 -0.00001 0.00001 -0.00002 -0.00003 -0.00001 -0.00000 0.00002 0.00002 -0.00000 -0.00003 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00003 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00002 -0.00002 -0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00013 0.00011 0.00015 -0.00008 -0.00007 -0.00007 -0.00028 -0.00029 -0.00029 0.00051 0.00058 0.00017 0.00018 0.00017 0.00013 0.00014 0.00015 0.00000 -0.00004 -0.00003 0.00008 0.00002 -0.00110 -0.00111 -0.00111 -0.00112 0.00004 -0.00003 0.00005 -0.00002 -0.00001 -0.00006 -0.00000 -0.00005 0.00000 -0.00004 -0.00001 -0.00005 -0.00010 -0.00004 -0.00004 0.00003 -0.00005 -0.00006 -0.00004 -0.00007 -0.00008 -0.00006 -0.00002 -0.00003 -0.00000 0.00007 0.00009 0.00006 0.00004 0.00006 0.00003 0.00007 0.00009 0.00006 0.00002 -0.00002 0.00007 0.00003 0.00000 -0.00001 0.00005 0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 3.66307 3.12464 3.01385 3.01315 2.57211 2.78465 2.79706 2.64962 2.57622 2.47788 2.75376 2.57982 2.65362 2.65227 2.67398 2.03247 2.85945 2.06297 2.05680 2.85515 2.05802 2.05984 2.62773 2.04759 2.63010 2.04620 2.63898 2.04809 2.63693 2.04813 2.06660 2.06355 2.06436 2.06733 2.06212 2.06398 2.04838 2.02579 2.08191 1.95416 1.64529 1.83418 1.88743 2.14715 2.14993 2.15921 1.91429 1.81871 2.05630 1.90356 2.32327 2.08878 2.10964 2.08476 2.04579 2.25443 1.98230 1.80586 2.24414 2.23296 1.95402 1.88712 1.80090 1.95936 1.95236 1.90237 1.92445 1.81610 1.90074 1.95671 1.95951 1.90028 2.09658 2.09569 2.09091 2.09547 2.09428 2.09343 2.09853 2.08795 2.09671 2.09936 2.08751 2.09631 1.89444 1.93521 1.94860 1.89403 1.88800 1.90220 1.89556 1.94369 1.93627 1.89169 1.89188 1.90350 2.09166 2.09558 2.09594 0.89026 3.08296 -1.27878 -0.74760 -2.89730 1.51125 3.03594 -1.03354 0.70754 -2.57489 0.60896 -1.29527 0.87205 2.88565 1.81658 -2.36522 -0.34072 -0.01008 3.13889 0.00662 -3.09581 0.01003 3.10772 -0.03666 -0.04594 3.09287 -0.00056 3.11930 -3.13086 -0.01100 3.13871 -0.00509 -0.00014 3.13924 -3.13830 0.00127 0.00052 3.14008 3.09432 -0.02573 -0.00627 -3.12632 -3.04288 -0.96397 1.16077 1.11390 -3.09037 -0.96564 -1.03122 1.04770 -3.11075 3.04558 -1.15578 0.96797 1.03094 3.11277 -1.04667 -1.11480 0.96703 3.09077 -0.00046 3.14062 -3.13985 0.00122 -0.00030 3.14051 -3.13986 0.00094 0.00068 -3.14129 -3.14039 0.00082 -0.00030 -3.14151 -3.14110 0.00087 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.002760 0.000566 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.681462e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 572 A 552 A 552 876 572 82 82 1865.4565718543 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 -0.0371549019 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.938412 0.000000 3.050988 1.653497 0.000000 3.053765 1.594853 2.381211 0.000000 2.934636 1.594498 2.578631 2.582518 0.000000 5.198938 4.753924 3.433365 5.795999 5.256183 0.000000 4.458860 3.768409 2.281294 4.581145 4.533401 1.402123 0.000000 4.867494 4.511989 3.520912 5.802120 4.670191 1.363260 2.260946 0.000000 5.979072 5.813738 4.951712 7.182113 5.777525 2.415804 3.624193 1.457227 0.000000 3.518105 2.653257 1.361103 3.711567 3.249601 2.141862 1.311237 2.183059 3.632145 0.000000 3.801403 3.254211 2.507555 4.617004 3.307628 2.222193 2.281635 1.365183 2.589682 1.415005 0.000000 3.541253 2.699530 3.815622 1.473588 3.462925 7.186371 5.978325 7.148672 8.493877 5.110142 5.927637 0.000000 4.360753 2.711608 3.186519 3.075678 1.480160 5.805045 5.071695 5.277188 6.346806 3.893828 4.006428 3.946502 0.000000 6.197295 6.145120 5.601376 7.620777 5.808016 3.695863 4.733333 2.474215 1.404233 4.413201 3.093989 8.836571 6.383392 0.000000 7.123726 6.988037 5.951338 8.272609 7.082606 2.813939 4.206396 2.488449 1.403519 4.592284 3.810200 9.621147 7.601243 2.424796 0.000000 7.469514 7.514241 6.988919 9.002775 7.114565 4.837477 6.000154 3.750718 2.421879 5.781905 4.482373 10.199294 7.644839 1.390536 2.792224 0.000000 8.252536 8.216312 7.272259 9.559792 8.185292 4.205564 5.596212 3.760635 2.421565 5.920026 5.002482 10.884625 8.684679 2.791140 1.391788 2.415938 0.000000 4.226142 3.348605 4.662945 2.475537 3.420424 8.030804 6.932351 7.779511 9.029291 5.892628 6.460613 1.513151 3.644124 9.167160 10.261478 10.483776 11.450470 0.000000 5.188215 3.609021 3.486188 4.225254 2.454103 5.231797 4.774073 4.612228 5.508568 3.720755 3.551699 5.315841 1.510874 5.523139 6.700144 6.708147 7.703312 5.146010 0.000000 8.408321 8.449678 7.724026 9.888413 8.203711 5.045504 6.364913 4.255733 2.798564 6.423904 5.277863 11.149081 8.708234 2.416512 2.417231 1.396489 1.395402 11.555273 7.711024 0.000000 3.671123 3.180280 2.943408 4.649398 2.791322 3.269506 3.311538 2.202660 3.039988 2.242880 1.075537 5.835508 3.545288 3.049368 4.403282 4.400218 5.424131 6.132943 3.132410 5.427407 0.000000 3.066003 2.879392 4.112837 2.089038 3.861457 7.286285 6.123924 7.245818 8.557778 5.294456 6.068856 1.091674 4.657977 8.889802 9.670030 10.231428 10.914749 2.175566 5.992707 11.172067 5.986583 0.000000 4.446411 3.517638 4.306413 2.021799 4.352083 7.656209 6.356821 7.778956 9.175724 5.648904 6.626388 1.088409 4.620084 9.628727 10.228078 11.008240 11.535249 2.168153 5.924790 11.893138 6.650278 1.774826 0.000000 4.856548 3.433600 4.196576 3.696372 2.039557 6.803434 6.121094 6.167732 7.135179 4.905679 4.880935 4.223163 1.089057 6.998436 8.437796 8.189407 9.445361 3.518839 2.169674 9.339942 4.254413 4.930956 4.940650 0.000000 4.610483 2.762791 3.080612 2.556086 2.103426 6.020322 5.087104 5.728826 6.926265 4.048569 4.505271 3.429619 1.090017 7.141900 8.096875 8.444424 9.263964 3.270837 2.172390 9.422141 4.264609 4.306670 3.894083 1.772677 0.000000 5.577316 5.518727 5.222248 7.028505 5.005305 4.040895 4.815360 2.688876 2.161224 4.203609 2.792710 8.164807 5.614952 1.083535 3.408810 2.145974 3.874666 8.367531 4.852665 3.396666 2.388684 8.228854 9.017665 6.131561 6.460964 0.000000 7.282193 7.078792 5.868532 8.233240 7.363455 2.474601 3.848479 2.710709 2.159115 4.530337 4.070960 9.611114 7.858234 3.407700 1.082802 3.875023 2.148030 10.380868 7.005117 3.397322 4.859831 9.665932 10.121347 8.776780 8.219682 4.306735 0.000000 4.965382 4.344103 5.679238 3.402994 4.471151 9.050933 7.928040 8.819652 10.066641 6.922083 7.505711 2.130306 4.691946 10.185433 11.298974 11.490600 12.485714 1.093596 6.198601 12.577430 7.167748 2.518989 2.480975 4.451456 4.304361 9.367783 11.411963 0.000000 4.923184 3.669683 4.744516 2.708631 3.468141 8.110197 7.012514 7.864692 9.111593 5.981051 6.551908 2.158658 3.229840 9.256048 10.334206 10.568507 11.522020 1.091986 4.684811 11.632316 6.225208 3.079617 2.521284 3.041700 2.692802 8.464961 10.447319 1.773988 0.000000 3.768119 3.130155 4.637038 2.806915 2.909903 7.832578 6.869304 7.411710 8.563297 5.718510 6.062530 2.168514 3.361728 8.558632 9.855843 9.829644 10.974534 1.092412 4.848498 10.967424 5.586883 2.512365 3.080699 3.095937 3.330521 7.692438 10.079112 1.770471 1.778216 0.000000 6.211528 4.545818 4.372989 4.908022 3.390884 6.046044 5.595714 5.492323 6.311135 4.656528 4.544100 5.910162 2.129389 6.308964 7.424912 7.406191 8.374304 5.603455 1.093986 8.370041 4.168783 6.702648 6.406918 2.483892 2.517604 5.680903 7.710823 6.601222 4.954538 5.404140 0.000000 5.101854 3.491376 2.878288 4.141175 2.772124 4.301977 3.833025 3.854600 4.855634 2.931981 2.929168 5.428012 2.162147 5.118109 5.946374 6.354306 7.036718 5.554382 1.091227 7.216812 2.835872 6.065860 5.952829 3.078211 2.505158 4.624194 6.134473 6.637879 5.154396 5.363252 1.772179 0.000000 5.266896 3.999748 4.010752 4.905793 2.681231 5.291891 5.081392 4.419580 5.087800 3.982182 3.412081 5.943835 2.157592 4.850531 6.348051 5.951358 7.220312 5.695496 1.092211 7.053693 2.741569 6.496379 6.674529 2.523860 3.077254 4.080364 6.812401 6.727911 5.349843 5.204184 1.773110 1.778270 0.000000 7.869206 7.974995 7.631282 9.492996 7.414158 5.796796 6.877165 4.616997 3.402067 6.511940 5.142231 10.613127 7.929679 2.144396 3.876028 1.083805 3.399356 10.763980 7.016074 2.155085 4.851544 10.638702 11.479362 8.345029 8.815691 2.464862 4.958828 11.742582 10.851728 10.029291 7.676548 6.819920 6.140910 0.000000 9.155704 9.123828 8.088413 10.416651 9.170855 4.841405 6.242100 4.631303 3.401665 6.729010 5.934316 11.761773 9.647484 3.874964 2.145269 3.399397 1.083825 12.392548 8.644338 2.153886 6.436464 11.785013 12.365549 10.441526 10.174546 4.958491 2.467720 13.428486 12.458709 11.956181 9.278429 7.921872 8.211611 4.296925 0.000000 9.404549 9.495669 8.802270 10.949088 9.200395 6.104546 7.438056 5.339682 3.882519 7.506581 6.344749 12.194732 9.685607 3.397920 3.398798 2.154523 2.153769 12.564698 8.657062 1.083955 6.441642 12.206614 12.954937 10.271860 10.430183 4.290109 4.291318 13.580159 12.640077 11.944822 9.272151 8.205545 7.950297 2.483648 2.482549 0.000000 C13H16NO4PS 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 0 297.1821609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;7;3;4;5;6;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0162,1.1915,1.9644;-2.2813,.317,.2549;-1.2802,.7976,-.9701;-3.6186,.5996,-.5669;-2.0852,-1.2622,.3561;2.0592,1.547,-1.2439;.7042,1.78,-1.519;2.1799,.4842,-.3988;3.5222,.0837,.0029;.0742,.8487,-.8445;.9365,-.0009,-.1117;-4.9521,.6572,.0577;-2.3515,-2.1962,-.7609;3.6901,-.9807,.9033;4.6524,.7461,-.501;4.9669,-1.3727,1.2902;5.9269,.347,-.1089;-5.4612,-.7177,.4322;-1.052,-2.6571,-1.3787;6.0887,-.7114,.7858;.6701,-.8409,.5049;-4.8952,1.3259,.9187;-5.5666,1.1213,-.7115;-2.8977,-3.0156,-.2959;-3.0016,-1.7048,-1.4848;2.8246,-1.4977,1.3002;4.5333,1.5671,-1.1968;-6.4884,-.6213,.7947;-5.46,-1.3824,-.4341;-4.8604,-1.1674,1.2261;-1.2744,-3.4181,-2.1324;-.529,-1.8326,-1.866;-.3968,-3.0994,-.6251;5.0871,-2.1947,1.9863;6.7945,.863,-.5034;7.0827,-1.0195,1.0891; 0.6719677 0.1316294 0.1272980 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= 552 RedAO= T EigKep= 1.36D-06 NBF= 552 NBsUse= 550 1.00D-06 EigRej= 6.49D-07 NBFU= 550 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= 569 569 569 569 569 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1600.56848561266 -1600.56848561 1 1.595975118272e+03 -7.499476344804e+03 2.437502223220e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549081964 LenY= 7548754208 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. 11156 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 7549747200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 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= 3.84D-14 1.00D-09 XBig12= 3.11D+02 1.17D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 3.84D-14 1.00D-09 XBig12= 3.85D+01 1.17D+00. 108 vectors produced by pass 2 Test12= 3.84D-14 1.00D-09 XBig12= 3.09D-01 5.38D-02. 108 vectors produced by pass 3 Test12= 3.84D-14 1.00D-09 XBig12= 1.64D-03 4.35D-03. 108 vectors produced by pass 4 Test12= 3.84D-14 1.00D-09 XBig12= 7.78D-06 2.74D-04. 97 vectors produced by pass 5 Test12= 3.84D-14 1.00D-09 XBig12= 1.46D-08 8.69D-06. 42 vectors produced by pass 6 Test12= 3.84D-14 1.00D-09 XBig12= 2.20D-11 4.08D-07. 3 vectors produced by pass 7 Test12= 3.84D-14 1.00D-09 XBig12= 3.18D-14 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 8.64D-15 Solved reduced A of dimension 682 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 315.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 396.724 -12.342 279.310 17.531 -30.622 269.305 394.131 -8.132 296.613 20.509 -37.608 296.585 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18226.700S 2024-09-23T03:08:25.000 -88.82234 -77.22127 -19.22377 -19.19464 -19.16995 -19.16774 -14.37337 -10.29048 -10.26315 -10.23597 -10.23321 -10.20484 -10.19105 -10.18716 -10.18647 -10.18308 -10.18195 -10.18179 -10.16173 -10.16020 -7.91035 -6.70113 -5.87495 -5.86704 -5.86660 -4.86396 -4.86304 -4.86106 -1.16133 -1.12375 -1.07301 -1.04961 -0.89178 -0.86982 -0.82203 -0.79072 -0.76732 -0.76050 -0.75847 -0.73852 -0.68083 -0.65580 -0.64109 -0.63646 -0.61508 -0.60166 -0.56693 -0.55141 -0.53103 -0.52774 -0.50598 -0.49803 -0.48635 -0.48303 -0.47576 -0.46286 -0.45405 -0.45068 -0.44123 -0.43787 -0.43073 -0.41841 -0.41551 -0.40742 -0.39150 -0.39004 -0.38592 -0.38338 -0.37319 -0.36356 -0.35794 -0.35344 -0.33858 -0.33510 -0.33444 -0.32177 -0.31001 -0.29814 -0.26816 -0.26545 -0.26091 -0.24429 -0.06590 -0.02410 -0.00590 0.00368 0.00861 0.01376 0.01907 0.02236 0.02368 0.02810 0.03232 0.03379 0.04160 0.04461 0.04562 0.04773 0.05293 0.05651 0.05978 0.06176 0.06365 0.06754 0.07463 0.07650 0.07776 0.07922 0.08217 0.08779 0.08925 0.09367 0.09720 0.10168 0.10537 0.10928 0.11428 0.11694 0.12091 0.12530 0.13013 0.13171 0.13486 0.13636 0.14094 0.14348 0.14670 0.14813 0.15202 0.15547 0.15680 0.16305 0.16606 0.16641 0.16922 0.17232 0.17288 0.17730 0.18273 0.18685 0.18959 0.19167 0.19706 0.20036 0.20226 0.20641 0.20893 0.21121 0.21340 0.21556 0.21881 0.22014 0.22540 0.23033 0.23247 0.24009 0.24203 0.24415 0.24509 0.24724 0.25386 0.25700 0.26087 0.26427 0.26833 0.26936 0.27313 0.27595 0.28012 0.28166 0.28553 0.29316 0.29853 0.30311 0.30764 0.31204 0.31445 0.31831 0.32297 0.32625 0.32947 0.33124 0.33468 0.33823 0.34371 0.34591 0.35090 0.35607 0.35845 0.36315 0.37138 0.37685 0.38113 0.39116 0.39563 0.40692 0.41240 0.42058 0.42758 0.42904 0.43091 0.44248 0.45632 0.46946 0.47798 0.48366 0.49081 0.50125 0.51010 0.51572 0.52400 0.52964 0.53557 0.53911 0.54287 0.54794 0.55379 0.55821 0.56535 0.56734 0.57686 0.58008 0.59059 0.59398 0.59725 0.60274 0.61160 0.61965 0.62403 0.62730 0.63497 0.63979 0.64323 0.65082 0.66047 0.66957 0.67307 0.67912 0.68777 0.69125 0.69816 0.70624 0.70926 0.71340 0.71555 0.72329 0.72630 0.73743 0.74100 0.74625 0.75762 0.76408 0.77253 0.77821 0.78687 0.79197 0.80144 0.82023 0.82974 0.83325 0.83809 0.84674 0.84968 0.85522 0.86301 0.86719 0.87945 0.88974 0.89394 0.89430 0.90446 0.91502 0.92554 0.92739 0.93568 0.95124 0.95372 0.97019 0.97855 0.98894 0.99894 1.00033 1.00882 1.01393 1.01849 1.03311 1.03915 1.04231 1.04701 1.06213 1.06900 1.07889 1.09092 1.09377 1.09909 1.11064 1.11524 1.13225 1.13400 1.14382 1.15909 1.18029 1.19195 1.20801 1.23139 1.23956 1.24801 1.25798 1.26023 1.27092 1.28239 1.28983 1.31246 1.31844 1.33833 1.35796 1.38300 1.38792 1.41542 1.45519 1.46507 1.47204 1.48646 1.49279 1.49974 1.50783 1.51293 1.52254 1.53398 1.53943 1.55425 1.56119 1.56698 1.57134 1.58106 1.58585 1.59997 1.60073 1.61140 1.61947 1.63138 1.63479 1.63945 1.64685 1.64893 1.65847 1.66392 1.66795 1.67090 1.69347 1.70132 1.70769 1.71591 1.73592 1.74926 1.75301 1.76572 1.77551 1.77668 1.79467 1.79749 1.80456 1.81705 1.81957 1.83518 1.84821 1.86717 1.87236 1.87742 1.88550 1.89706 1.91773 1.92370 1.92942 1.93909 1.94565 1.95600 1.96121 1.97128 1.97413 1.98569 1.99221 2.00948 2.01901 2.02320 2.04127 2.06316 2.06769 2.07984 2.08407 2.08746 2.12160 2.12466 2.15090 2.17733 2.18054 2.19041 2.20317 2.27716 2.28423 2.29681 2.31887 2.32907 2.33074 2.33376 2.34880 2.37413 2.37719 2.40557 2.41659 2.43296 2.44995 2.46580 2.47114 2.49503 2.49976 2.50655 2.51370 2.51783 2.58069 2.59223 2.60282 2.60957 2.62970 2.64268 2.64885 2.65173 2.65937 2.66634 2.67630 2.69940 2.70828 2.71521 2.72507 2.73140 2.75782 2.76046 2.76368 2.77360 2.77927 2.78750 2.78902 2.79878 2.80952 2.81587 2.83554 2.83695 2.84358 2.84643 2.86225 2.87846 2.88242 2.91054 2.91846 2.92404 2.93350 2.94463 2.94704 2.96518 2.96993 2.97956 3.02237 3.04298 3.06754 3.07613 3.08839 3.11734 3.13002 3.14434 3.18570 3.19894 3.21386 3.22809 3.28486 3.28867 3.30276 3.33545 3.35833 3.36947 3.38465 3.41860 3.44589 3.49396 3.52349 3.54817 3.58985 3.64892 3.74956 3.80555 3.81180 3.81925 3.82755 3.83631 3.84084 3.84812 3.89276 3.95942 3.97010 3.99321 4.03441 4.07939 4.15548 4.16849 4.21950 4.23642 4.24029 4.37809 4.51429 4.74848 4.84587 4.98725 5.02465 5.04188 5.06016 5.09612 5.17775 5.22026 5.43423 5.44660 5.45589 5.69233 5.86334 7.22285 7.99995 13.95135 13.98832 14.04577 17.35198 17.39065 17.49321 23.60210 23.77108 23.85121 23.86713 23.90504 23.94612 23.95657 23.97676 23.99303 24.05456 24.09604 24.17514 24.18590 35.54873 49.89304 49.90392 49.92595 49.94235 163.33662 189.20266 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 P O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.395069 0.510065 -0.194741 -0.148308 -0.110873 0.195697 -0.481632 0.191097 0.692847 -0.164909 0.048610 -0.157295 -0.248205 -0.743273 0.311069 -0.706266 -0.338548 -0.499788 -0.519176 -0.159813 0.220336 0.195847 0.200187 0.201300 0.206578 0.181779 0.164878 0.175346 0.169960 0.176229 0.173662 0.168843 0.172217 0.170542 0.170159 0.170649 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S P O O O O N C C C C C C C C C C C C C -0.395069 0.510065 -0.194741 -0.148308 -0.110873 0.195697 -0.481632 0.191097 0.692847 -0.164909 0.268945 0.238739 0.159673 -0.561494 0.475947 -0.535723 -0.168388 0.021747 -0.004455 0.010835 0.00000 -5.84067712e-01 -3.21589839e+00 -6.29478878e-02 3.96724178e+02 -1.23420483e+01 2.79310359e+02 1.75309955e+01 -3.06215391e+01 2.69304577e+02 -9.1125 -0.0016 -0.0015 -0.0015 6.7717 9.1802 18.3238 26.9307 34.4770 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 17.7192 26.1337 34.4619 37.1127 47.3980 52.3195 82.2844 94.9521 106.4636 129.9587 154.7132 168.5759 196.2047 218.8264 246.8775 272.3005 282.2997 284.8857 329.5263 352.0888 386.5825 408.8347 409.0371 422.7043 448.9548 456.7330 496.3009 514.2089 599.3924 629.7135 640.3728 669.3398 696.6882 699.8168 714.1690 743.1440 777.3758 780.6257 818.4687 819.4129 820.9131 855.8696 863.3011 933.3124 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23-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C13H16NO4PS)] 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 0 297.1821609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;7;3;4;5;6;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8865,2.3129,.8973;-2.2607,.6529,-.031;-1.2824,.3032,-1.3174;-3.6113,.5144,-.8679;-2.1436,-.6102,.935;2.0789,.5564,-1.9697;.7286,.6829,-2.3254;2.1756,.1404,-.675;3.5093,-.0531,-.1207;.0765,.3287,-1.2444;.9202,-.0211,-.1636;-4.9156,.9959,-.3797;-2.4998,-1.989,.5313;3.655,-.4427,1.2205;4.6528,.1415,-.9109;4.9232,-.6334,1.758;5.9185,-.0519,-.3652;-5.4813,.0996,.7003;-1.2502,-2.7983,.2742;6.0583,-.4393,.968;.6336,-.3554,.8177;-4.7917,2.0258,-.0395;-5.5334,.9905,-1.2757;-3.0702,-2.3728,1.3759;-3.1501,-1.9442,-.3423;2.7792,-.5937,1.8403;4.5507,.4406,-1.9465;-6.4878,.4474,.949;-5.5472,-.9338,.3534;-4.8755,.1315,1.6088;-1.5401,-3.8342,.0749;-.7035,-2.4212,-.5917;-.5912,-2.7862,1.1451;5.0264,-.9332,2.7944;6.7965,.0995,-.9824;7.0456,-.589,1.3898; oldchk=opt-b3lyp-pople.chk #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 Isoxathion CONF138 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 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 572 A 552 A 552 876 572 82 82 1865.4565718543 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 -0.0371549019 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.938412 0.000000 3.050988 1.653497 0.000000 3.053765 1.594853 2.381211 0.000000 2.934636 1.594498 2.578631 2.582518 0.000000 5.198938 4.753924 3.433365 5.795999 5.256183 0.000000 4.458860 3.768409 2.281294 4.581145 4.533401 1.402123 0.000000 4.867494 4.511989 3.520912 5.802120 4.670191 1.363260 2.260946 0.000000 5.979072 5.813738 4.951712 7.182113 5.777525 2.415804 3.624193 1.457227 0.000000 3.518105 2.653257 1.361103 3.711567 3.249601 2.141862 1.311237 2.183059 3.632145 0.000000 3.801403 3.254211 2.507555 4.617004 3.307628 2.222193 2.281635 1.365183 2.589682 1.415005 0.000000 3.541253 2.699530 3.815622 1.473588 3.462925 7.186371 5.978325 7.148672 8.493877 5.110142 5.927637 0.000000 4.360753 2.711608 3.186519 3.075678 1.480160 5.805045 5.071695 5.277188 6.346806 3.893828 4.006428 3.946502 0.000000 6.197295 6.145120 5.601376 7.620777 5.808016 3.695863 4.733333 2.474215 1.404233 4.413201 3.093989 8.836571 6.383392 0.000000 7.123726 6.988037 5.951338 8.272609 7.082606 2.813939 4.206396 2.488449 1.403519 4.592284 3.810200 9.621147 7.601243 2.424796 0.000000 7.469514 7.514241 6.988919 9.002775 7.114565 4.837477 6.000154 3.750718 2.421879 5.781905 4.482373 10.199294 7.644839 1.390536 2.792224 0.000000 8.252536 8.216312 7.272259 9.559792 8.185292 4.205564 5.596212 3.760635 2.421565 5.920026 5.002482 10.884625 8.684679 2.791140 1.391788 2.415938 0.000000 4.226142 3.348605 4.662945 2.475537 3.420424 8.030804 6.932351 7.779511 9.029291 5.892628 6.460613 1.513151 3.644124 9.167160 10.261478 10.483776 11.450470 0.000000 5.188215 3.609021 3.486188 4.225254 2.454103 5.231797 4.774073 4.612228 5.508568 3.720755 3.551699 5.315841 1.510874 5.523139 6.700144 6.708147 7.703312 5.146010 0.000000 8.408321 8.449678 7.724026 9.888413 8.203711 5.045504 6.364913 4.255733 2.798564 6.423904 5.277863 11.149081 8.708234 2.416512 2.417231 1.396489 1.395402 11.555273 7.711024 0.000000 3.671123 3.180280 2.943408 4.649398 2.791322 3.269506 3.311538 2.202660 3.039988 2.242880 1.075537 5.835508 3.545288 3.049368 4.403282 4.400218 5.424131 6.132943 3.132410 5.427407 0.000000 3.066003 2.879392 4.112837 2.089038 3.861457 7.286285 6.123924 7.245818 8.557778 5.294456 6.068856 1.091674 4.657977 8.889802 9.670030 10.231428 10.914749 2.175566 5.992707 11.172067 5.986583 0.000000 4.446411 3.517638 4.306413 2.021799 4.352083 7.656209 6.356821 7.778956 9.175724 5.648904 6.626388 1.088409 4.620084 9.628727 10.228078 11.008240 11.535249 2.168153 5.924790 11.893138 6.650278 1.774826 0.000000 4.856548 3.433600 4.196576 3.696372 2.039557 6.803434 6.121094 6.167732 7.135179 4.905679 4.880935 4.223163 1.089057 6.998436 8.437796 8.189407 9.445361 3.518839 2.169674 9.339942 4.254413 4.930956 4.940650 0.000000 4.610483 2.762791 3.080612 2.556086 2.103426 6.020322 5.087104 5.728826 6.926265 4.048569 4.505271 3.429619 1.090017 7.141900 8.096875 8.444424 9.263964 3.270837 2.172390 9.422141 4.264609 4.306670 3.894083 1.772677 0.000000 5.577316 5.518727 5.222248 7.028505 5.005305 4.040895 4.815360 2.688876 2.161224 4.203609 2.792710 8.164807 5.614952 1.083535 3.408810 2.145974 3.874666 8.367531 4.852665 3.396666 2.388684 8.228854 9.017665 6.131561 6.460964 0.000000 7.282193 7.078792 5.868532 8.233240 7.363455 2.474601 3.848479 2.710709 2.159115 4.530337 4.070960 9.611114 7.858234 3.407700 1.082802 3.875023 2.148030 10.380868 7.005117 3.397322 4.859831 9.665932 10.121347 8.776780 8.219682 4.306735 0.000000 4.965382 4.344103 5.679238 3.402994 4.471151 9.050933 7.928040 8.819652 10.066641 6.922083 7.505711 2.130306 4.691946 10.185433 11.298974 11.490600 12.485714 1.093596 6.198601 12.577430 7.167748 2.518989 2.480975 4.451456 4.304361 9.367783 11.411963 0.000000 4.923184 3.669683 4.744516 2.708631 3.468141 8.110197 7.012514 7.864692 9.111593 5.981051 6.551908 2.158658 3.229840 9.256048 10.334206 10.568507 11.522020 1.091986 4.684811 11.632316 6.225208 3.079617 2.521284 3.041700 2.692802 8.464961 10.447319 1.773988 0.000000 3.768119 3.130155 4.637038 2.806915 2.909903 7.832578 6.869304 7.411710 8.563297 5.718510 6.062530 2.168514 3.361728 8.558632 9.855843 9.829644 10.974534 1.092412 4.848498 10.967424 5.586883 2.512365 3.080699 3.095937 3.330521 7.692438 10.079112 1.770471 1.778216 0.000000 6.211528 4.545818 4.372989 4.908022 3.390884 6.046044 5.595714 5.492323 6.311135 4.656528 4.544100 5.910162 2.129389 6.308964 7.424912 7.406191 8.374304 5.603455 1.093986 8.370041 4.168783 6.702648 6.406918 2.483892 2.517604 5.680903 7.710823 6.601222 4.954538 5.404140 0.000000 5.101854 3.491376 2.878288 4.141175 2.772124 4.301977 3.833025 3.854600 4.855634 2.931981 2.929168 5.428012 2.162147 5.118109 5.946374 6.354306 7.036718 5.554382 1.091227 7.216812 2.835872 6.065860 5.952829 3.078211 2.505158 4.624194 6.134473 6.637879 5.154396 5.363252 1.772179 0.000000 5.266896 3.999748 4.010752 4.905793 2.681231 5.291891 5.081392 4.419580 5.087800 3.982182 3.412081 5.943835 2.157592 4.850531 6.348051 5.951358 7.220312 5.695496 1.092211 7.053693 2.741569 6.496379 6.674529 2.523860 3.077254 4.080364 6.812401 6.727911 5.349843 5.204184 1.773110 1.778270 0.000000 7.869206 7.974995 7.631282 9.492996 7.414158 5.796796 6.877165 4.616997 3.402067 6.511940 5.142231 10.613127 7.929679 2.144396 3.876028 1.083805 3.399356 10.763980 7.016074 2.155085 4.851544 10.638702 11.479362 8.345029 8.815691 2.464862 4.958828 11.742582 10.851728 10.029291 7.676548 6.819920 6.140910 0.000000 9.155704 9.123828 8.088413 10.416651 9.170855 4.841405 6.242100 4.631303 3.401665 6.729010 5.934316 11.761773 9.647484 3.874964 2.145269 3.399397 1.083825 12.392548 8.644338 2.153886 6.436464 11.785013 12.365549 10.441526 10.174546 4.958491 2.467720 13.428486 12.458709 11.956181 9.278429 7.921872 8.211611 4.296925 0.000000 9.404549 9.495669 8.802270 10.949088 9.200395 6.104546 7.438056 5.339682 3.882519 7.506581 6.344749 12.194732 9.685607 3.397920 3.398798 2.154523 2.153769 12.564698 8.657062 1.083955 6.441642 12.206614 12.954937 10.271860 10.430183 4.290109 4.291318 13.580159 12.640077 11.944822 9.272151 8.205545 7.950297 2.483648 2.482549 0.000000 C13H16NO4PS 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 0 297.1821609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;7;3;4;5;6;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0162,1.1915,1.9644;-2.2813,.317,.2549;-1.2802,.7976,-.9701;-3.6186,.5996,-.5669;-2.0852,-1.2622,.3561;2.0592,1.547,-1.2439;.7042,1.78,-1.519;2.1799,.4842,-.3988;3.5222,.0837,.0029;.0742,.8487,-.8445;.9365,-.0009,-.1117;-4.9521,.6572,.0577;-2.3515,-2.1962,-.7609;3.6901,-.9807,.9033;4.6524,.7461,-.501;4.9669,-1.3727,1.2902;5.9269,.347,-.1089;-5.4612,-.7177,.4322;-1.052,-2.6571,-1.3787;6.0887,-.7114,.7858;.6701,-.8409,.5049;-4.8952,1.3259,.9187;-5.5666,1.1213,-.7115;-2.8977,-3.0156,-.2959;-3.0016,-1.7048,-1.4848;2.8246,-1.4977,1.3002;4.5333,1.5671,-1.1968;-6.4884,-.6213,.7947;-5.46,-1.3824,-.4341;-4.8604,-1.1674,1.2261;-1.2744,-3.4181,-2.1324;-.529,-1.8326,-1.866;-.3968,-3.0994,-.6251;5.0871,-2.1947,1.9863;6.7945,.863,-.5034;7.0827,-1.0195,1.0891; 0.6719677 0.1316294 0.1272980 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= 552 RedAO= T EigKep= 1.36D-06 NBF= 552 NBsUse= 550 1.00D-06 EigRej= 6.49D-07 NBFU= 550 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= 569 569 569 569 569 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1600.56848561284 -1600.56848561 1 1.595975117987e+03 -7.499476343746e+03 2.437502222448e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549081964 LenY= 7548754208 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. PT198S 2024-09-23T03:08:51.000 -88.82234 -77.22127 -19.22377 -19.19464 -19.16995 -19.16774 -14.37337 -10.29048 -10.26315 -10.23597 -10.23321 -10.20484 -10.19105 -10.18716 -10.18647 -10.18308 -10.18195 -10.18179 -10.16173 -10.16020 -7.91035 -6.70113 -5.87495 -5.86704 -5.86660 -4.86396 -4.86304 -4.86106 -1.16133 -1.12375 -1.07301 -1.04961 -0.89178 -0.86982 -0.82203 -0.79072 -0.76732 -0.76050 -0.75847 -0.73852 -0.68083 -0.65580 -0.64109 -0.63646 -0.61508 -0.60166 -0.56693 -0.55141 -0.53103 -0.52774 -0.50598 -0.49803 -0.48635 -0.48303 -0.47576 -0.46286 -0.45405 -0.45068 -0.44123 -0.43787 -0.43073 -0.41841 -0.41551 -0.40742 -0.39150 -0.39004 -0.38592 -0.38338 -0.37319 -0.36356 -0.35794 -0.35344 -0.33858 -0.33510 -0.33444 -0.32177 -0.31001 -0.29814 -0.26816 -0.26545 -0.26091 -0.24429 -0.06590 -0.02410 -0.00590 0.00368 0.00861 0.01376 0.01907 0.02236 0.02368 0.02810 0.03232 0.03379 0.04160 0.04461 0.04562 0.04773 0.05293 0.05651 0.05978 0.06176 0.06365 0.06754 0.07463 0.07650 0.07776 0.07922 0.08217 0.08779 0.08925 0.09367 0.09720 0.10168 0.10537 0.10928 0.11428 0.11694 0.12091 0.12530 0.13013 0.13171 0.13486 0.13636 0.14094 0.14348 0.14670 0.14813 0.15202 0.15547 0.15680 0.16305 0.16606 0.16641 0.16922 0.17232 0.17288 0.17730 0.18273 0.18685 0.18959 0.19167 0.19706 0.20036 0.20226 0.20641 0.20893 0.21121 0.21340 0.21556 0.21881 0.22014 0.22540 0.23033 0.23247 0.24009 0.24203 0.24415 0.24509 0.24724 0.25386 0.25700 0.26087 0.26427 0.26833 0.26936 0.27313 0.27595 0.28012 0.28166 0.28553 0.29316 0.29853 0.30311 0.30764 0.31204 0.31445 0.31831 0.32297 0.32625 0.32947 0.33124 0.33468 0.33823 0.34371 0.34591 0.35090 0.35607 0.35845 0.36315 0.37138 0.37685 0.38113 0.39116 0.39563 0.40692 0.41240 0.42058 0.42758 0.42904 0.43091 0.44248 0.45632 0.46946 0.47798 0.48366 0.49081 0.50125 0.51010 0.51572 0.52400 0.52964 0.53557 0.53911 0.54287 0.54794 0.55379 0.55821 0.56535 0.56734 0.57686 0.58008 0.59059 0.59398 0.59725 0.60274 0.61160 0.61965 0.62403 0.62730 0.63497 0.63979 0.64323 0.65082 0.66047 0.66957 0.67307 0.67912 0.68777 0.69125 0.69816 0.70624 0.70926 0.71340 0.71555 0.72329 0.72630 0.73743 0.74100 0.74625 0.75762 0.76408 0.77253 0.77821 0.78687 0.79197 0.80144 0.82023 0.82974 0.83325 0.83809 0.84674 0.84968 0.85522 0.86301 0.86719 0.87945 0.88974 0.89394 0.89430 0.90446 0.91502 0.92554 0.92739 0.93568 0.95124 0.95372 0.97019 0.97855 0.98894 0.99894 1.00033 1.00882 1.01393 1.01849 1.03311 1.03915 1.04231 1.04701 1.06213 1.06900 1.07889 1.09092 1.09377 1.09909 1.11064 1.11524 1.13225 1.13400 1.14382 1.15909 1.18029 1.19195 1.20801 1.23139 1.23956 1.24801 1.25798 1.26023 1.27092 1.28239 1.28983 1.31246 1.31844 1.33833 1.35796 1.38300 1.38792 1.41542 1.45519 1.46507 1.47204 1.48646 1.49279 1.49974 1.50783 1.51293 1.52254 1.53398 1.53943 1.55425 1.56119 1.56698 1.57134 1.58106 1.58585 1.59997 1.60073 1.61140 1.61947 1.63138 1.63479 1.63945 1.64685 1.64893 1.65847 1.66392 1.66795 1.67090 1.69347 1.70132 1.70769 1.71591 1.73592 1.74926 1.75301 1.76572 1.77551 1.77668 1.79467 1.79749 1.80456 1.81705 1.81957 1.83518 1.84821 1.86717 1.87236 1.87742 1.88550 1.89706 1.91773 1.92370 1.92942 1.93909 1.94565 1.95600 1.96121 1.97128 1.97413 1.98569 1.99221 2.00948 2.01901 2.02320 2.04127 2.06316 2.06769 2.07984 2.08407 2.08746 2.12160 2.12466 2.15090 2.17733 2.18054 2.19041 2.20317 2.27716 2.28423 2.29681 2.31887 2.32907 2.33074 2.33376 2.34880 2.37413 2.37719 2.40557 2.41659 2.43296 2.44995 2.46580 2.47114 2.49503 2.49976 2.50655 2.51370 2.51783 2.58069 2.59223 2.60282 2.60957 2.62970 2.64268 2.64885 2.65173 2.65937 2.66634 2.67630 2.69940 2.70828 2.71521 2.72507 2.73140 2.75782 2.76046 2.76368 2.77360 2.77927 2.78750 2.78902 2.79878 2.80952 2.81587 2.83554 2.83695 2.84358 2.84643 2.86225 2.87846 2.88242 2.91054 2.91846 2.92404 2.93350 2.94463 2.94704 2.96518 2.96993 2.97956 3.02237 3.04298 3.06754 3.07613 3.08839 3.11734 3.13002 3.14434 3.18570 3.19894 3.21386 3.22809 3.28486 3.28867 3.30276 3.33545 3.35833 3.36947 3.38465 3.41860 3.44589 3.49396 3.52349 3.54817 3.58985 3.64892 3.74956 3.80555 3.81180 3.81925 3.82755 3.83631 3.84084 3.84812 3.89276 3.95942 3.97010 3.99321 4.03441 4.07939 4.15548 4.16849 4.21950 4.23642 4.24029 4.37809 4.51429 4.74848 4.84587 4.98725 5.02465 5.04188 5.06016 5.09612 5.17775 5.22026 5.43423 5.44660 5.45589 5.69233 5.86334 7.22285 7.99995 13.95135 13.98832 14.04577 17.35198 17.39065 17.49321 23.60210 23.77108 23.85121 23.86713 23.90504 23.94612 23.95657 23.97676 23.99303 24.05456 24.09604 24.17514 24.18590 35.54873 49.89304 49.90392 49.92595 49.94235 163.33662 189.20266 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 P O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.395069 0.510065 -0.194741 -0.148308 -0.110873 0.195697 -0.481632 0.191097 0.692847 -0.164909 0.048610 -0.157295 -0.248205 -0.743273 0.311069 -0.706266 -0.338548 -0.499788 -0.519176 -0.159813 0.220336 0.195847 0.200187 0.201300 0.206578 0.181779 0.164878 0.175346 0.169960 0.176229 0.173662 0.168843 0.172217 0.170542 0.170159 0.170649 -0.00000 -1.4846 -8.1740 -0.1600 8.3093 -82.8521 -133.9616 -144.0413 3.5428 9.6326 3.1768 37.4329 -13.6766 -23.7563 3.5428 9.6326 3.1768 -58.0134 -47.0135 -14.1750 -22.4504 -21.5579 4.9933 -3.5149 -26.0051 2.4343 -25.3369 -7307.6135 -1324.7642 -1011.0211 -28.9353 82.6520 54.6638 18.9073 42.4147 8.0425 -1734.8909 -1776.7513 -388.2431 -114.6759 61.5114 -3.1563 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FLAMENCA ALCAMI 2024-09-23T00:00:00.000 0 Wavefunction Isoxathion CONF138 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1600.5684856 RMSD=2.759e-09 Dipole=-0.7529492,-2.6590736,1.7462792 Quadrupole=28.4819505,-10.9544744,-17.5274761,3.6864834,4.204288,-2.8743704 PG=C01 [X(C13H16N1O4P1S1)] 0 -1.8865126396 2.3129171083 0.897269018 0 -2.2607168221 0.6529012152 -0.0310401156 0 -1.2824174327 0.303226737 -1.3173962138 0 -3.6112709317 0.5143628738 -0.8679195106 0 -2.1435686293 -0.6101949583 0.9350280088 0 2.0788966525 0.55644017 -1.9696591912 0 0.7285650249 0.6828710332 -2.3254247722 0 2.175571386 0.1404019155 -0.6750384743 0 3.5092917422 -0.0531441001 -0.1207444437 0 0.0764855546 0.3286992866 -1.2443621305 0 0.9201623623 -0.0211377578 -0.1635920841 0 -4.9155828988 0.9958521616 -0.3796585766 0 -2.4998174163 -1.9889547946 0.5313186158 0 3.6550107192 -0.4427185556 1.2204744169 0 4.6528179844 0.1414723351 -0.9108951064 0 4.9231993804 -0.6333674361 1.7580059215 0 5.9184841371 -0.0519288565 -0.3652216046 0 -5.4812988003 0.0995536378 0.7002681176 0 -1.2501782585 -2.7982860553 0.2741701933 0 6.0582961881 -0.4393311863 0.9680151089 0 0.6336205736 -0.3553671326 0.8177152089 0 -4.7917376585 2.0257668043 -0.0395254318 0 -5.5334315849 0.9904895664 -1.2756877821 0 -3.070225037 -2.3727815595 1.3759233418 0 -3.1501275455 -1.9442261492 -0.3423137084 0 2.7791691602 -0.5937336556 1.8402684151 0 4.550675559 0.4405707032 -1.9465433398 0 -6.487824277 0.4473679968 0.9490349107 0 -5.5472425952 -0.933772143 0.3533910988 0 -4.875502702 0.131531638 1.6087575546 0 -1.5400563755 -3.8341788116 0.0749157665 0 -0.7034826613 -2.4212462341 -0.5917063649 0 -0.5911769512 -2.7861896356 1.1450865305 0 5.0263817655 -0.9331911459 2.7943905232 0 6.7964843674 0.0994537368 -0.9823733645 0 7.0455568526 -0.5889993142 1.3897661305 Gaussian 16 23-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C13H16NO4PS)] 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 0 297.1821609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;7;3;4;5;6;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8865,2.3129,.8973;-2.2607,.6529,-.031;-1.2824,.3032,-1.3174;-3.6113,.5144,-.8679;-2.1436,-.6102,.935;2.0789,.5564,-1.9697;.7286,.6829,-2.3254;2.1756,.1404,-.675;3.5093,-.0531,-.1207;.0765,.3287,-1.2444;.9202,-.0211,-.1636;-4.9156,.9959,-.3797;-2.4998,-1.989,.5313;3.655,-.4427,1.2205;4.6528,.1415,-.9109;4.9232,-.6334,1.758;5.9185,-.0519,-.3652;-5.4813,.0996,.7003;-1.2502,-2.7983,.2742;6.0583,-.4393,.968;.6336,-.3554,.8177;-4.7917,2.0258,-.0395;-5.5334,.9905,-1.2757;-3.0702,-2.3728,1.3759;-3.1501,-1.9442,-.3423;2.7792,-.5937,1.8403;4.5507,.4406,-1.9465;-6.4878,.4474,.949;-5.5472,-.9338,.3534;-4.8755,.1315,1.6088;-1.5401,-3.8342,.0749;-.7035,-2.4212,-.5917;-.5912,-2.7862,1.1451;5.0264,-.9332,2.7944;6.7965,.0995,-.9824;7.0456,-.589,1.3898; oldchk=opt-b3lyp-pople.chk #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 Isoxathion CONF138 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 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 572 A 552 A 552 876 572 82 82 1865.4565718543 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 -0.0371549019 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.938412 0.000000 3.050988 1.653497 0.000000 3.053765 1.594853 2.381211 0.000000 2.934636 1.594498 2.578631 2.582518 0.000000 5.198938 4.753924 3.433365 5.795999 5.256183 0.000000 4.458860 3.768409 2.281294 4.581145 4.533401 1.402123 0.000000 4.867494 4.511989 3.520912 5.802120 4.670191 1.363260 2.260946 0.000000 5.979072 5.813738 4.951712 7.182113 5.777525 2.415804 3.624193 1.457227 0.000000 3.518105 2.653257 1.361103 3.711567 3.249601 2.141862 1.311237 2.183059 3.632145 0.000000 3.801403 3.254211 2.507555 4.617004 3.307628 2.222193 2.281635 1.365183 2.589682 1.415005 0.000000 3.541253 2.699530 3.815622 1.473588 3.462925 7.186371 5.978325 7.148672 8.493877 5.110142 5.927637 0.000000 4.360753 2.711608 3.186519 3.075678 1.480160 5.805045 5.071695 5.277188 6.346806 3.893828 4.006428 3.946502 0.000000 6.197295 6.145120 5.601376 7.620777 5.808016 3.695863 4.733333 2.474215 1.404233 4.413201 3.093989 8.836571 6.383392 0.000000 7.123726 6.988037 5.951338 8.272609 7.082606 2.813939 4.206396 2.488449 1.403519 4.592284 3.810200 9.621147 7.601243 2.424796 0.000000 7.469514 7.514241 6.988919 9.002775 7.114565 4.837477 6.000154 3.750718 2.421879 5.781905 4.482373 10.199294 7.644839 1.390536 2.792224 0.000000 8.252536 8.216312 7.272259 9.559792 8.185292 4.205564 5.596212 3.760635 2.421565 5.920026 5.002482 10.884625 8.684679 2.791140 1.391788 2.415938 0.000000 4.226142 3.348605 4.662945 2.475537 3.420424 8.030804 6.932351 7.779511 9.029291 5.892628 6.460613 1.513151 3.644124 9.167160 10.261478 10.483776 11.450470 0.000000 5.188215 3.609021 3.486188 4.225254 2.454103 5.231797 4.774073 4.612228 5.508568 3.720755 3.551699 5.315841 1.510874 5.523139 6.700144 6.708147 7.703312 5.146010 0.000000 8.408321 8.449678 7.724026 9.888413 8.203711 5.045504 6.364913 4.255733 2.798564 6.423904 5.277863 11.149081 8.708234 2.416512 2.417231 1.396489 1.395402 11.555273 7.711024 0.000000 3.671123 3.180280 2.943408 4.649398 2.791322 3.269506 3.311538 2.202660 3.039988 2.242880 1.075537 5.835508 3.545288 3.049368 4.403282 4.400218 5.424131 6.132943 3.132410 5.427407 0.000000 3.066003 2.879392 4.112837 2.089038 3.861457 7.286285 6.123924 7.245818 8.557778 5.294456 6.068856 1.091674 4.657977 8.889802 9.670030 10.231428 10.914749 2.175566 5.992707 11.172067 5.986583 0.000000 4.446411 3.517638 4.306413 2.021799 4.352083 7.656209 6.356821 7.778956 9.175724 5.648904 6.626388 1.088409 4.620084 9.628727 10.228078 11.008240 11.535249 2.168153 5.924790 11.893138 6.650278 1.774826 0.000000 4.856548 3.433600 4.196576 3.696372 2.039557 6.803434 6.121094 6.167732 7.135179 4.905679 4.880935 4.223163 1.089057 6.998436 8.437796 8.189407 9.445361 3.518839 2.169674 9.339942 4.254413 4.930956 4.940650 0.000000 4.610483 2.762791 3.080612 2.556086 2.103426 6.020322 5.087104 5.728826 6.926265 4.048569 4.505271 3.429619 1.090017 7.141900 8.096875 8.444424 9.263964 3.270837 2.172390 9.422141 4.264609 4.306670 3.894083 1.772677 0.000000 5.577316 5.518727 5.222248 7.028505 5.005305 4.040895 4.815360 2.688876 2.161224 4.203609 2.792710 8.164807 5.614952 1.083535 3.408810 2.145974 3.874666 8.367531 4.852665 3.396666 2.388684 8.228854 9.017665 6.131561 6.460964 0.000000 7.282193 7.078792 5.868532 8.233240 7.363455 2.474601 3.848479 2.710709 2.159115 4.530337 4.070960 9.611114 7.858234 3.407700 1.082802 3.875023 2.148030 10.380868 7.005117 3.397322 4.859831 9.665932 10.121347 8.776780 8.219682 4.306735 0.000000 4.965382 4.344103 5.679238 3.402994 4.471151 9.050933 7.928040 8.819652 10.066641 6.922083 7.505711 2.130306 4.691946 10.185433 11.298974 11.490600 12.485714 1.093596 6.198601 12.577430 7.167748 2.518989 2.480975 4.451456 4.304361 9.367783 11.411963 0.000000 4.923184 3.669683 4.744516 2.708631 3.468141 8.110197 7.012514 7.864692 9.111593 5.981051 6.551908 2.158658 3.229840 9.256048 10.334206 10.568507 11.522020 1.091986 4.684811 11.632316 6.225208 3.079617 2.521284 3.041700 2.692802 8.464961 10.447319 1.773988 0.000000 3.768119 3.130155 4.637038 2.806915 2.909903 7.832578 6.869304 7.411710 8.563297 5.718510 6.062530 2.168514 3.361728 8.558632 9.855843 9.829644 10.974534 1.092412 4.848498 10.967424 5.586883 2.512365 3.080699 3.095937 3.330521 7.692438 10.079112 1.770471 1.778216 0.000000 6.211528 4.545818 4.372989 4.908022 3.390884 6.046044 5.595714 5.492323 6.311135 4.656528 4.544100 5.910162 2.129389 6.308964 7.424912 7.406191 8.374304 5.603455 1.093986 8.370041 4.168783 6.702648 6.406918 2.483892 2.517604 5.680903 7.710823 6.601222 4.954538 5.404140 0.000000 5.101854 3.491376 2.878288 4.141175 2.772124 4.301977 3.833025 3.854600 4.855634 2.931981 2.929168 5.428012 2.162147 5.118109 5.946374 6.354306 7.036718 5.554382 1.091227 7.216812 2.835872 6.065860 5.952829 3.078211 2.505158 4.624194 6.134473 6.637879 5.154396 5.363252 1.772179 0.000000 5.266896 3.999748 4.010752 4.905793 2.681231 5.291891 5.081392 4.419580 5.087800 3.982182 3.412081 5.943835 2.157592 4.850531 6.348051 5.951358 7.220312 5.695496 1.092211 7.053693 2.741569 6.496379 6.674529 2.523860 3.077254 4.080364 6.812401 6.727911 5.349843 5.204184 1.773110 1.778270 0.000000 7.869206 7.974995 7.631282 9.492996 7.414158 5.796796 6.877165 4.616997 3.402067 6.511940 5.142231 10.613127 7.929679 2.144396 3.876028 1.083805 3.399356 10.763980 7.016074 2.155085 4.851544 10.638702 11.479362 8.345029 8.815691 2.464862 4.958828 11.742582 10.851728 10.029291 7.676548 6.819920 6.140910 0.000000 9.155704 9.123828 8.088413 10.416651 9.170855 4.841405 6.242100 4.631303 3.401665 6.729010 5.934316 11.761773 9.647484 3.874964 2.145269 3.399397 1.083825 12.392548 8.644338 2.153886 6.436464 11.785013 12.365549 10.441526 10.174546 4.958491 2.467720 13.428486 12.458709 11.956181 9.278429 7.921872 8.211611 4.296925 0.000000 9.404549 9.495669 8.802270 10.949088 9.200395 6.104546 7.438056 5.339682 3.882519 7.506581 6.344749 12.194732 9.685607 3.397920 3.398798 2.154523 2.153769 12.564698 8.657062 1.083955 6.441642 12.206614 12.954937 10.271860 10.430183 4.290109 4.291318 13.580159 12.640077 11.944822 9.272151 8.205545 7.950297 2.483648 2.482549 0.000000 C13H16NO4PS 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 0 297.1821609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;7;3;4;5;6;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0162,1.1915,1.9644;-2.2813,.317,.2549;-1.2802,.7976,-.9701;-3.6186,.5996,-.5669;-2.0852,-1.2622,.3561;2.0592,1.547,-1.2439;.7042,1.78,-1.519;2.1799,.4842,-.3988;3.5222,.0837,.0029;.0742,.8487,-.8445;.9365,-.0009,-.1117;-4.9521,.6572,.0577;-2.3515,-2.1962,-.7609;3.6901,-.9807,.9033;4.6524,.7461,-.501;4.9669,-1.3727,1.2902;5.9269,.347,-.1089;-5.4612,-.7177,.4322;-1.052,-2.6571,-1.3787;6.0887,-.7114,.7858;.6701,-.8409,.5049;-4.8952,1.3259,.9187;-5.5666,1.1213,-.7115;-2.8977,-3.0156,-.2959;-3.0016,-1.7048,-1.4848;2.8246,-1.4977,1.3002;4.5333,1.5671,-1.1968;-6.4884,-.6213,.7947;-5.46,-1.3824,-.4341;-4.8604,-1.1674,1.2261;-1.2744,-3.4181,-2.1324;-.529,-1.8326,-1.866;-.3968,-3.0994,-.6251;5.0871,-2.1947,1.9863;6.7945,.863,-.5034;7.0827,-1.0195,1.0891; 0.6719677 0.1316294 0.1272980 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= 552 RedAO= T EigKep= 1.36D-06 NBF= 552 NBsUse= 550 1.00D-06 EigRej= 6.49D-07 NBFU= 550 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= 569 569 569 569 569 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1600.56848561284 -1600.56848561 1 1.595975117987e+03 -7.499476343746e+03 2.437502222448e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549081964 LenY= 7548754208 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 4.4579 278.13 0.7010 0.000 82 83 0.69922 -1600.40466255 2 Singlet-A 4.6902 264.35 0.0110 0.000 79 83 0.58789 81 83 -0.16349 82 84 0.33695 3 Singlet-A 4.7621 260.36 0.0100 0.000 79 83 0.15706 81 83 0.67788 4 Singlet-A 4.8861 253.75 0.0260 0.000 80 83 0.69440 5 Singlet-A 5.5530 223.27 0.0944 0.000 79 83 -0.32823 82 84 0.59400 6 Singlet-A 5.6595 219.07 0.0124 0.000 78 83 0.61797 82 85 -0.22924 82 86 -0.17573 7 Singlet-A 5.8949 210.33 0.0624 0.000 78 83 0.18753 80 85 0.25533 81 84 -0.13365 81 85 0.20318 82 85 0.54247 8 Singlet-A 5.9140 209.65 0.0601 0.000 80 85 -0.10371 81 84 -0.37565 81 85 0.51770 82 85 -0.19622 9 Singlet-A 6.0127 206.20 0.0380 0.000 77 83 0.55299 78 83 0.11190 79 84 -0.16568 82 86 0.35007 10 Singlet-A 6.0482 204.99 0.0109 0.000 77 83 -0.17809 80 84 -0.28264 80 85 0.32953 82 85 -0.11712 82 86 0.32993 82 87 0.35775 PT8786.500S 2024-09-23T03:27:17.000 -88.82234 -77.22127 -19.22377 -19.19464 -19.16995 -19.16774 -14.37337 -10.29048 -10.26315 -10.23597 -10.23321 -10.20484 -10.19105 -10.18716 -10.18647 -10.18308 -10.18195 -10.18179 -10.16173 -10.16020 -7.91035 -6.70113 -5.87495 -5.86704 -5.86660 -4.86396 -4.86304 -4.86106 -1.16133 -1.12375 -1.07301 -1.04961 -0.89178 -0.86982 -0.82203 -0.79072 -0.76732 -0.76050 -0.75847 -0.73852 -0.68083 -0.65580 -0.64109 -0.63646 -0.61508 -0.60166 -0.56693 -0.55141 -0.53103 -0.52774 -0.50598 -0.49803 -0.48635 -0.48303 -0.47576 -0.46286 -0.45405 -0.45068 -0.44123 -0.43787 -0.43073 -0.41841 -0.41551 -0.40742 -0.39150 -0.39004 -0.38592 -0.38338 -0.37319 -0.36356 -0.35794 -0.35344 -0.33858 -0.33510 -0.33444 -0.32177 -0.31001 -0.29814 -0.26816 -0.26545 -0.26091 -0.24429 -0.06590 -0.02410 -0.00590 0.00368 0.00861 0.01376 0.01907 0.02236 0.02368 0.02810 0.03232 0.03379 0.04160 0.04461 0.04562 0.04773 0.05293 0.05651 0.05978 0.06176 0.06365 0.06754 0.07463 0.07650 0.07776 0.07922 0.08217 0.08779 0.08925 0.09367 0.09720 0.10168 0.10537 0.10928 0.11428 0.11694 0.12091 0.12530 0.13013 0.13171 0.13486 0.13636 0.14094 0.14348 0.14670 0.14813 0.15202 0.15547 0.15680 0.16305 0.16606 0.16641 0.16922 0.17232 0.17288 0.17730 0.18273 0.18685 0.18959 0.19167 0.19706 0.20036 0.20226 0.20641 0.20893 0.21121 0.21340 0.21556 0.21881 0.22014 0.22540 0.23033 0.23247 0.24009 0.24203 0.24415 0.24509 0.24724 0.25386 0.25700 0.26087 0.26427 0.26833 0.26936 0.27313 0.27595 0.28012 0.28166 0.28553 0.29316 0.29853 0.30311 0.30764 0.31204 0.31445 0.31831 0.32297 0.32625 0.32947 0.33124 0.33468 0.33823 0.34371 0.34591 0.35090 0.35607 0.35845 0.36315 0.37138 0.37685 0.38113 0.39116 0.39563 0.40692 0.41240 0.42058 0.42758 0.42904 0.43091 0.44248 0.45632 0.46946 0.47798 0.48366 0.49081 0.50125 0.51010 0.51572 0.52400 0.52964 0.53557 0.53911 0.54287 0.54794 0.55379 0.55821 0.56535 0.56734 0.57686 0.58008 0.59059 0.59398 0.59725 0.60274 0.61160 0.61965 0.62403 0.62730 0.63497 0.63979 0.64323 0.65082 0.66047 0.66957 0.67307 0.67912 0.68777 0.69125 0.69816 0.70624 0.70926 0.71340 0.71555 0.72329 0.72630 0.73743 0.74100 0.74625 0.75762 0.76408 0.77253 0.77821 0.78687 0.79197 0.80144 0.82023 0.82974 0.83325 0.83809 0.84674 0.84968 0.85522 0.86301 0.86719 0.87945 0.88974 0.89394 0.89430 0.90446 0.91502 0.92554 0.92739 0.93568 0.95124 0.95372 0.97019 0.97855 0.98894 0.99894 1.00033 1.00882 1.01393 1.01849 1.03311 1.03915 1.04231 1.04701 1.06213 1.06900 1.07889 1.09092 1.09377 1.09909 1.11064 1.11524 1.13225 1.13400 1.14382 1.15909 1.18029 1.19195 1.20801 1.23139 1.23956 1.24801 1.25798 1.26023 1.27092 1.28239 1.28983 1.31246 1.31844 1.33833 1.35796 1.38300 1.38792 1.41542 1.45519 1.46507 1.47204 1.48646 1.49279 1.49974 1.50783 1.51293 1.52254 1.53398 1.53943 1.55425 1.56119 1.56698 1.57134 1.58106 1.58585 1.59997 1.60073 1.61140 1.61947 1.63138 1.63479 1.63945 1.64685 1.64893 1.65847 1.66392 1.66795 1.67090 1.69347 1.70132 1.70769 1.71591 1.73592 1.74926 1.75301 1.76572 1.77551 1.77668 1.79467 1.79749 1.80456 1.81705 1.81957 1.83518 1.84821 1.86717 1.87236 1.87742 1.88550 1.89706 1.91773 1.92370 1.92942 1.93909 1.94565 1.95600 1.96121 1.97128 1.97413 1.98569 1.99221 2.00948 2.01901 2.02320 2.04127 2.06316 2.06769 2.07984 2.08407 2.08746 2.12160 2.12466 2.15090 2.17733 2.18054 2.19041 2.20317 2.27716 2.28423 2.29681 2.31887 2.32907 2.33074 2.33376 2.34880 2.37413 2.37719 2.40557 2.41659 2.43296 2.44995 2.46580 2.47114 2.49503 2.49976 2.50655 2.51370 2.51783 2.58069 2.59223 2.60282 2.60957 2.62970 2.64268 2.64885 2.65173 2.65937 2.66634 2.67630 2.69940 2.70828 2.71521 2.72507 2.73140 2.75782 2.76046 2.76368 2.77360 2.77927 2.78750 2.78902 2.79878 2.80952 2.81587 2.83554 2.83695 2.84358 2.84643 2.86225 2.87846 2.88242 2.91054 2.91846 2.92404 2.93350 2.94463 2.94704 2.96518 2.96993 2.97956 3.02237 3.04298 3.06754 3.07613 3.08839 3.11734 3.13002 3.14434 3.18570 3.19894 3.21386 3.22809 3.28486 3.28867 3.30276 3.33545 3.35833 3.36947 3.38465 3.41860 3.44589 3.49396 3.52349 3.54817 3.58985 3.64892 3.74956 3.80555 3.81180 3.81925 3.82755 3.83631 3.84084 3.84812 3.89276 3.95942 3.97010 3.99321 4.03441 4.07939 4.15548 4.16849 4.21950 4.23642 4.24029 4.37809 4.51429 4.74848 4.84587 4.98725 5.02465 5.04188 5.06016 5.09612 5.17775 5.22026 5.43423 5.44660 5.45589 5.69233 5.86334 7.22285 7.99995 13.95135 13.98832 14.04577 17.35198 17.39065 17.49321 23.60210 23.77108 23.85121 23.86713 23.90504 23.94612 23.95657 23.97676 23.99303 24.05456 24.09604 24.17514 24.18590 35.54873 49.89304 49.90392 49.92595 49.94235 163.33662 189.20266 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 P O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.395069 0.510065 -0.194741 -0.148308 -0.110873 0.195697 -0.481632 0.191097 0.692847 -0.164909 0.048610 -0.157295 -0.248205 -0.743273 0.311069 -0.706266 -0.338548 -0.499788 -0.519176 -0.159813 0.220336 0.195847 0.200187 0.201300 0.206578 0.181779 0.164878 0.175346 0.169960 0.176229 0.173662 0.168843 0.172217 0.170542 0.170159 0.170649 -0.00000 -1.4846 -8.1740 -0.1600 8.3093 -82.8521 -133.9616 -144.0413 3.5428 9.6326 3.1768 37.4329 -13.6766 -23.7563 3.5428 9.6326 3.1768 -58.0134 -47.0135 -14.1750 -22.4504 -21.5579 4.9933 -3.5149 -26.0051 2.4343 -25.3369 -7307.6135 -1324.7642 -1011.0211 -28.9353 82.6520 54.6638 18.9073 42.4147 8.0425 -1734.8909 -1776.7513 -388.2431 -114.6759 61.5114 -3.1563 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FLAMENCA ALCAMI 2024-09-23T00:00:00.000 0 Electronic spectrum Isoxathion CONF138 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1600.5684856 RMSD=2.947e-09 PG=C01 [X(C13H16N1O4P1S1)] 0 -1.8865126396 2.3129171083 0.897269018 0 -2.2607168221 0.6529012152 -0.0310401156 0 -1.2824174327 0.303226737 -1.3173962138 0 -3.6112709317 0.5143628738 -0.8679195106 0 -2.1435686293 -0.6101949583 0.9350280088 0 2.0788966525 0.55644017 -1.9696591912 0 0.7285650249 0.6828710332 -2.3254247722 0 2.175571386 0.1404019155 -0.6750384743 0 3.5092917422 -0.0531441001 -0.1207444437 0 0.0764855546 0.3286992866 -1.2443621305 0 0.9201623623 -0.0211377578 -0.1635920841 0 -4.9155828988 0.9958521616 -0.3796585766 0 -2.4998174163 -1.9889547946 0.5313186158 0 3.6550107192 -0.4427185556 1.2204744169 0 4.6528179844 0.1414723351 -0.9108951064 0 4.9231993804 -0.6333674361 1.7580059215 0 5.9184841371 -0.0519288565 -0.3652216046 0 -5.4812988003 0.0995536378 0.7002681176 0 -1.2501782585 -2.7982860553 0.2741701933 0 6.0582961881 -0.4393311863 0.9680151089 0 0.6336205736 -0.3553671326 0.8177152089 0 -4.7917376585 2.0257668043 -0.0395254318 0 -5.5334315849 0.9904895664 -1.2756877821 0 -3.070225037 -2.3727815595 1.3759233418 0 -3.1501275455 -1.9442261492 -0.3423137084 0 2.7791691602 -0.5937336556 1.8402684151 0 4.550675559 0.4405707032 -1.9465433398 0 -6.487824277 0.4473679968 0.9490349107 0 -5.5472425952 -0.933772143 0.3533910988 0 -4.875502702 0.131531638 1.6087575546 0 -1.5400563755 -3.8341788116 0.0749157665 0 -0.7034826613 -2.4212462341 -0.5917063649 0 -0.5911769512 -2.7861896356 1.1450865305 0 5.0263817655 -0.9331911459 2.7943905232 0 6.7964843674 0.0994537368 -0.9823733645 0 7.0455568526 -0.5889993142 1.3897661305 Gaussian 16 23-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C13H16NO4PS)] 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 0 297.1821609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;7;3;4;5;6;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8865,2.3129,.8973;-2.2607,.6529,-.031;-1.2824,.3032,-1.3174;-3.6113,.5144,-.8679;-2.1436,-.6102,.935;2.0789,.5564,-1.9697;.7286,.6829,-2.3254;2.1756,.1404,-.675;3.5093,-.0531,-.1207;.0765,.3287,-1.2444;.9202,-.0211,-.1636;-4.9156,.9959,-.3797;-2.4998,-1.989,.5313;3.655,-.4427,1.2205;4.6528,.1415,-.9109;4.9232,-.6334,1.758;5.9185,-.0519,-.3652;-5.4813,.0996,.7003;-1.2502,-2.7983,.2742;6.0583,-.4393,.968;.6336,-.3554,.8177;-4.7917,2.0258,-.0395;-5.5334,.9905,-1.2757;-3.0702,-2.3728,1.3759;-3.1501,-1.9442,-.3423;2.7792,-.5937,1.8403;4.5507,.4406,-1.9465;-6.4878,.4474,.949;-5.5472,-.9338,.3534;-4.8755,.1315,1.6088;-1.5401,-3.8342,.0749;-.7035,-2.4212,-.5917;-.5912,-2.7862,1.1451;5.0264,-.9332,2.7944;6.7965,.0995,-.9824;7.0456,-.589,1.3898; oldchk=opt-b3lyp-pople.chk #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 Isoxathion CONF138 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 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1060 A 940 A 940 1364 1060 82 82 1865.4565718543 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 -0.0371549019 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.938412 0.000000 3.050988 1.653497 0.000000 3.053765 1.594853 2.381211 0.000000 2.934636 1.594498 2.578631 2.582518 0.000000 5.198938 4.753924 3.433365 5.795999 5.256183 0.000000 4.458860 3.768409 2.281294 4.581145 4.533401 1.402123 0.000000 4.867494 4.511989 3.520912 5.802120 4.670191 1.363260 2.260946 0.000000 5.979072 5.813738 4.951712 7.182113 5.777525 2.415804 3.624193 1.457227 0.000000 3.518105 2.653257 1.361103 3.711567 3.249601 2.141862 1.311237 2.183059 3.632145 0.000000 3.801403 3.254211 2.507555 4.617004 3.307628 2.222193 2.281635 1.365183 2.589682 1.415005 0.000000 3.541253 2.699530 3.815622 1.473588 3.462925 7.186371 5.978325 7.148672 8.493877 5.110142 5.927637 0.000000 4.360753 2.711608 3.186519 3.075678 1.480160 5.805045 5.071695 5.277188 6.346806 3.893828 4.006428 3.946502 0.000000 6.197295 6.145120 5.601376 7.620777 5.808016 3.695863 4.733333 2.474215 1.404233 4.413201 3.093989 8.836571 6.383392 0.000000 7.123726 6.988037 5.951338 8.272609 7.082606 2.813939 4.206396 2.488449 1.403519 4.592284 3.810200 9.621147 7.601243 2.424796 0.000000 7.469514 7.514241 6.988919 9.002775 7.114565 4.837477 6.000154 3.750718 2.421879 5.781905 4.482373 10.199294 7.644839 1.390536 2.792224 0.000000 8.252536 8.216312 7.272259 9.559792 8.185292 4.205564 5.596212 3.760635 2.421565 5.920026 5.002482 10.884625 8.684679 2.791140 1.391788 2.415938 0.000000 4.226142 3.348605 4.662945 2.475537 3.420424 8.030804 6.932351 7.779511 9.029291 5.892628 6.460613 1.513151 3.644124 9.167160 10.261478 10.483776 11.450470 0.000000 5.188215 3.609021 3.486188 4.225254 2.454103 5.231797 4.774073 4.612228 5.508568 3.720755 3.551699 5.315841 1.510874 5.523139 6.700144 6.708147 7.703312 5.146010 0.000000 8.408321 8.449678 7.724026 9.888413 8.203711 5.045504 6.364913 4.255733 2.798564 6.423904 5.277863 11.149081 8.708234 2.416512 2.417231 1.396489 1.395402 11.555273 7.711024 0.000000 3.671123 3.180280 2.943408 4.649398 2.791322 3.269506 3.311538 2.202660 3.039988 2.242880 1.075537 5.835508 3.545288 3.049368 4.403282 4.400218 5.424131 6.132943 3.132410 5.427407 0.000000 3.066003 2.879392 4.112837 2.089038 3.861457 7.286285 6.123924 7.245818 8.557778 5.294456 6.068856 1.091674 4.657977 8.889802 9.670030 10.231428 10.914749 2.175566 5.992707 11.172067 5.986583 0.000000 4.446411 3.517638 4.306413 2.021799 4.352083 7.656209 6.356821 7.778956 9.175724 5.648904 6.626388 1.088409 4.620084 9.628727 10.228078 11.008240 11.535249 2.168153 5.924790 11.893138 6.650278 1.774826 0.000000 4.856548 3.433600 4.196576 3.696372 2.039557 6.803434 6.121094 6.167732 7.135179 4.905679 4.880935 4.223163 1.089057 6.998436 8.437796 8.189407 9.445361 3.518839 2.169674 9.339942 4.254413 4.930956 4.940650 0.000000 4.610483 2.762791 3.080612 2.556086 2.103426 6.020322 5.087104 5.728826 6.926265 4.048569 4.505271 3.429619 1.090017 7.141900 8.096875 8.444424 9.263964 3.270837 2.172390 9.422141 4.264609 4.306670 3.894083 1.772677 0.000000 5.577316 5.518727 5.222248 7.028505 5.005305 4.040895 4.815360 2.688876 2.161224 4.203609 2.792710 8.164807 5.614952 1.083535 3.408810 2.145974 3.874666 8.367531 4.852665 3.396666 2.388684 8.228854 9.017665 6.131561 6.460964 0.000000 7.282193 7.078792 5.868532 8.233240 7.363455 2.474601 3.848479 2.710709 2.159115 4.530337 4.070960 9.611114 7.858234 3.407700 1.082802 3.875023 2.148030 10.380868 7.005117 3.397322 4.859831 9.665932 10.121347 8.776780 8.219682 4.306735 0.000000 4.965382 4.344103 5.679238 3.402994 4.471151 9.050933 7.928040 8.819652 10.066641 6.922083 7.505711 2.130306 4.691946 10.185433 11.298974 11.490600 12.485714 1.093596 6.198601 12.577430 7.167748 2.518989 2.480975 4.451456 4.304361 9.367783 11.411963 0.000000 4.923184 3.669683 4.744516 2.708631 3.468141 8.110197 7.012514 7.864692 9.111593 5.981051 6.551908 2.158658 3.229840 9.256048 10.334206 10.568507 11.522020 1.091986 4.684811 11.632316 6.225208 3.079617 2.521284 3.041700 2.692802 8.464961 10.447319 1.773988 0.000000 3.768119 3.130155 4.637038 2.806915 2.909903 7.832578 6.869304 7.411710 8.563297 5.718510 6.062530 2.168514 3.361728 8.558632 9.855843 9.829644 10.974534 1.092412 4.848498 10.967424 5.586883 2.512365 3.080699 3.095937 3.330521 7.692438 10.079112 1.770471 1.778216 0.000000 6.211528 4.545818 4.372989 4.908022 3.390884 6.046044 5.595714 5.492323 6.311135 4.656528 4.544100 5.910162 2.129389 6.308964 7.424912 7.406191 8.374304 5.603455 1.093986 8.370041 4.168783 6.702648 6.406918 2.483892 2.517604 5.680903 7.710823 6.601222 4.954538 5.404140 0.000000 5.101854 3.491376 2.878288 4.141175 2.772124 4.301977 3.833025 3.854600 4.855634 2.931981 2.929168 5.428012 2.162147 5.118109 5.946374 6.354306 7.036718 5.554382 1.091227 7.216812 2.835872 6.065860 5.952829 3.078211 2.505158 4.624194 6.134473 6.637879 5.154396 5.363252 1.772179 0.000000 5.266896 3.999748 4.010752 4.905793 2.681231 5.291891 5.081392 4.419580 5.087800 3.982182 3.412081 5.943835 2.157592 4.850531 6.348051 5.951358 7.220312 5.695496 1.092211 7.053693 2.741569 6.496379 6.674529 2.523860 3.077254 4.080364 6.812401 6.727911 5.349843 5.204184 1.773110 1.778270 0.000000 7.869206 7.974995 7.631282 9.492996 7.414158 5.796796 6.877165 4.616997 3.402067 6.511940 5.142231 10.613127 7.929679 2.144396 3.876028 1.083805 3.399356 10.763980 7.016074 2.155085 4.851544 10.638702 11.479362 8.345029 8.815691 2.464862 4.958828 11.742582 10.851728 10.029291 7.676548 6.819920 6.140910 0.000000 9.155704 9.123828 8.088413 10.416651 9.170855 4.841405 6.242100 4.631303 3.401665 6.729010 5.934316 11.761773 9.647484 3.874964 2.145269 3.399397 1.083825 12.392548 8.644338 2.153886 6.436464 11.785013 12.365549 10.441526 10.174546 4.958491 2.467720 13.428486 12.458709 11.956181 9.278429 7.921872 8.211611 4.296925 0.000000 9.404549 9.495669 8.802270 10.949088 9.200395 6.104546 7.438056 5.339682 3.882519 7.506581 6.344749 12.194732 9.685607 3.397920 3.398798 2.154523 2.153769 12.564698 8.657062 1.083955 6.441642 12.206614 12.954937 10.271860 10.430183 4.290109 4.291318 13.580159 12.640077 11.944822 9.272151 8.205545 7.950297 2.483648 2.482549 0.000000 C13H16NO4PS 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 0 297.1821609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;7;3;4;5;6;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0162,1.1915,1.9644;-2.2813,.317,.2549;-1.2802,.7976,-.9701;-3.6186,.5996,-.5669;-2.0852,-1.2622,.3561;2.0592,1.547,-1.2439;.7042,1.78,-1.519;2.1799,.4842,-.3988;3.5222,.0837,.0029;.0742,.8487,-.8445;.9365,-.0009,-.1117;-4.9521,.6572,.0577;-2.3515,-2.1962,-.7609;3.6901,-.9807,.9033;4.6524,.7461,-.501;4.9669,-1.3727,1.2902;5.9269,.347,-.1089;-5.4612,-.7177,.4322;-1.052,-2.6571,-1.3787;6.0887,-.7114,.7858;.6701,-.8409,.5049;-4.8952,1.3259,.9187;-5.5666,1.1213,-.7115;-2.8977,-3.0156,-.2959;-3.0016,-1.7048,-1.4848;2.8246,-1.4977,1.3002;4.5333,1.5671,-1.1968;-6.4884,-.6213,.7947;-5.46,-1.3824,-.4341;-4.8604,-1.1674,1.2261;-1.2744,-3.4181,-2.1324;-.529,-1.8326,-1.866;-.3968,-3.0994,-.6251;5.0871,-2.1947,1.9863;6.7945,.863,-.5034;7.0827,-1.0195,1.0891; 0.6719677 0.1316294 0.1272980 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= 940 RedAO= T EigKep= 1.41D-06 NBF= 940 NBsUse= 937 1.00D-06 EigRej= 9.56D-07 NBFU= 937 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= 1044 1044 1044 1044 1044 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1600.57311288337 -1600.66681342086 -0.093700537489 -1600.66475436715 0.002059053702 -1600.66914361959 -0.004389252439 -1600.66918006763 -0.000036448041 -1600.66918933691 -0.000009269279 -1600.66919104751 -0.000001710596 -1600.66919108962 -0.000000042113 -1600.66919109881 -0.000000009185 -1600.66919109936 -0.000000000551 -1600.66919109952 -0.000000000159 -1600.66919109949 0.000000000022 -1600.66919110 12 1.595569462620e+03 -7.499894035428e+03 2.438224864009e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7547481836 LenY= 7546357176 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. PT7684.300S 2024-09-23T03:43:24.000 -88.81848 -77.20467 -19.22180 -19.19136 -19.16706 -19.16487 -14.37056 -10.28611 -10.25993 -10.23299 -10.23056 -10.20306 -10.18779 -10.18546 -10.18487 -10.18148 -10.18042 -10.18028 -10.15991 -10.15855 -7.90596 -6.68060 -5.86954 -5.86327 -5.86292 -4.84393 -4.84290 -4.84077 -1.15498 -1.11507 -1.06560 -1.04273 -0.88721 -0.86659 -0.81821 -0.78485 -0.76456 -0.75809 -0.75650 -0.73198 -0.67463 -0.65267 -0.63792 -0.63331 -0.61228 -0.59866 -0.56412 -0.54800 -0.52716 -0.52376 -0.50345 -0.49535 -0.48398 -0.48099 -0.47347 -0.46050 -0.45175 -0.44842 -0.43911 -0.43590 -0.42910 -0.41554 -0.41335 -0.40529 -0.39009 -0.38846 -0.38508 -0.38211 -0.37111 -0.36183 -0.35594 -0.35195 -0.33704 -0.33317 -0.33239 -0.32018 -0.30882 -0.29573 -0.26770 -0.26381 -0.25954 -0.24303 -0.06487 -0.02422 -0.00434 0.00402 0.00848 0.01336 0.01896 0.02222 0.02294 0.02796 0.03104 0.03283 0.04060 0.04370 0.04459 0.04710 0.05231 0.05623 0.05818 0.06067 0.06272 0.06595 0.07337 0.07484 0.07731 0.07758 0.08073 0.08700 0.08896 0.09211 0.09645 0.10057 0.10312 0.10796 0.11268 0.11473 0.11949 0.12306 0.12857 0.12969 0.13199 0.13423 0.13924 0.14031 0.14396 0.14479 0.15059 0.15227 0.15574 0.15913 0.16058 0.16526 0.16615 0.16741 0.16817 0.17384 0.17708 0.18416 0.18556 0.18920 0.19387 0.19462 0.19779 0.20066 0.20312 0.20445 0.20598 0.20886 0.21183 0.21408 0.21832 0.22275 0.22473 0.23095 0.23256 0.23668 0.23789 0.24073 0.24268 0.24872 0.25029 0.25456 0.25649 0.25905 0.26199 0.26758 0.27070 0.27314 0.27945 0.28013 0.28350 0.28641 0.28698 0.28996 0.29854 0.30153 0.30471 0.30669 0.31057 0.31459 0.31654 0.32042 0.32049 0.32491 0.33036 0.33269 0.33464 0.33707 0.34056 0.34483 0.34853 0.34902 0.35825 0.36140 0.36640 0.37057 0.37155 0.37950 0.38337 0.38514 0.39512 0.39878 0.40187 0.40550 0.41065 0.41457 0.41706 0.41828 0.42717 0.43091 0.43320 0.43629 0.44078 0.44635 0.44949 0.45206 0.45677 0.46288 0.46929 0.47797 0.48163 0.48423 0.49185 0.49476 0.49539 0.50257 0.50631 0.50942 0.51097 0.51939 0.52695 0.52855 0.53470 0.53631 0.53847 0.54679 0.55282 0.55531 0.55722 0.56239 0.56367 0.56795 0.57276 0.57844 0.58388 0.58511 0.58692 0.59254 0.59702 0.60001 0.60516 0.60741 0.61005 0.61567 0.61938 0.62053 0.62504 0.62845 0.63112 0.63517 0.63812 0.63995 0.65005 0.65641 0.66006 0.66375 0.66645 0.66891 0.67337 0.67684 0.68704 0.69214 0.69512 0.70997 0.71261 0.71314 0.71623 0.72184 0.72648 0.72952 0.73381 0.74246 0.74648 0.74789 0.75245 0.75844 0.76210 0.77019 0.77631 0.77869 0.78446 0.79339 0.80418 0.80685 0.80911 0.81684 0.82222 0.82594 0.83320 0.84315 0.84518 0.85372 0.85774 0.86910 0.87499 0.87566 0.88517 0.89636 0.89962 0.90316 0.90900 0.91123 0.91573 0.91890 0.92681 0.92994 0.93535 0.94638 0.95214 0.95427 0.96300 0.96894 0.97904 0.97997 0.98574 0.99081 0.99532 1.01106 1.01478 1.02057 1.02461 1.02945 1.03263 1.05032 1.05559 1.05907 1.06745 1.06855 1.07517 1.08047 1.08615 1.09345 1.10065 1.10137 1.10869 1.11199 1.11515 1.12079 1.12796 1.13537 1.13788 1.14140 1.14651 1.15007 1.15205 1.15662 1.16347 1.16436 1.17542 1.18090 1.18490 1.18763 1.19223 1.19915 1.20233 1.20580 1.20822 1.21952 1.22160 1.22612 1.22792 1.23562 1.23940 1.24287 1.24571 1.24794 1.25482 1.26343 1.26558 1.27043 1.27519 1.28372 1.28780 1.29080 1.29661 1.29861 1.30516 1.31191 1.31477 1.32209 1.32554 1.32593 1.32960 1.33316 1.34322 1.34920 1.35293 1.35885 1.36333 1.36678 1.37208 1.37700 1.38546 1.39183 1.39528 1.40026 1.40219 1.40404 1.41565 1.41704 1.42072 1.43289 1.44090 1.44431 1.45261 1.45833 1.46182 1.46750 1.47313 1.47822 1.47977 1.48308 1.48988 1.49228 1.49538 1.50780 1.51362 1.52086 1.52731 1.53163 1.54140 1.55164 1.56815 1.57323 1.57630 1.58275 1.59277 1.60767 1.61905 1.62885 1.63509 1.64412 1.64820 1.64988 1.66875 1.67401 1.68179 1.69179 1.69580 1.69997 1.71709 1.72401 1.72905 1.73753 1.74662 1.75323 1.76174 1.77234 1.78209 1.79823 1.80538 1.81859 1.83499 1.84308 1.84654 1.84920 1.86163 1.86602 1.88184 1.90156 1.90955 1.91688 1.92299 1.92803 1.93722 1.94691 1.96549 1.97880 1.98235 1.99430 1.99683 2.00603 2.01081 2.01867 2.02420 2.02711 2.03582 2.04493 2.05916 2.06893 2.07603 2.08424 2.09630 2.11078 2.11904 2.12652 2.13690 2.14904 2.15816 2.17074 2.18178 2.18977 2.19894 2.20778 2.21559 2.22363 2.22970 2.23546 2.24325 2.25709 2.26296 2.27319 2.28833 2.30113 2.32145 2.32776 2.33658 2.34222 2.34558 2.38257 2.38938 2.39460 2.40824 2.41877 2.43485 2.44369 2.45425 2.46230 2.47878 2.49736 2.50126 2.51949 2.53037 2.54039 2.54680 2.59561 2.61235 2.64624 2.66536 2.67896 2.68491 2.69232 2.70280 2.71256 2.73211 2.74021 2.75310 2.75939 2.77924 2.79021 2.79803 2.80474 2.80612 2.82258 2.82914 2.83228 2.84693 2.86173 2.87494 2.88238 2.88679 2.89297 2.89403 2.90747 2.91107 2.92066 2.93074 2.93699 2.94117 2.94685 2.95508 2.96084 2.96510 2.98429 2.98806 2.99646 3.00519 3.02973 3.03644 3.05193 3.06423 3.07450 3.07844 3.09919 3.10466 3.10877 3.11803 3.12771 3.13873 3.15321 3.16757 3.17273 3.18349 3.19041 3.20451 3.22026 3.22517 3.23820 3.24126 3.24319 3.24589 3.25525 3.26417 3.27186 3.28008 3.29398 3.30275 3.30480 3.31458 3.32716 3.33626 3.33875 3.35208 3.35762 3.36129 3.36826 3.37548 3.39125 3.39402 3.41516 3.42394 3.42893 3.43373 3.44095 3.46158 3.46462 3.48177 3.50720 3.51705 3.53427 3.56362 3.56508 3.57479 3.57681 3.58952 3.59662 3.61089 3.62038 3.63212 3.63371 3.63591 3.64764 3.65364 3.65734 3.67395 3.68141 3.70519 3.70815 3.72774 3.73455 3.74080 3.75941 3.76336 3.77488 3.78126 3.79179 3.80039 3.81157 3.81245 3.81588 3.82625 3.84595 3.85746 3.86936 3.88230 3.90113 3.94069 3.96354 3.97097 3.97249 3.98355 3.99231 4.03723 4.07231 4.07722 4.09891 4.11601 4.12705 4.14183 4.15695 4.16808 4.17210 4.18560 4.18709 4.19563 4.21209 4.21546 4.23314 4.23681 4.25947 4.26782 4.28860 4.29535 4.29795 4.30434 4.30736 4.32222 4.32912 4.33804 4.34378 4.34960 4.35920 4.36750 4.37304 4.37700 4.38951 4.39640 4.40745 4.41408 4.41805 4.43401 4.45847 4.46930 4.47425 4.47939 4.48290 4.49869 4.50943 4.52909 4.54812 4.55101 4.55379 4.56396 4.57579 4.59375 4.60013 4.61581 4.62298 4.63191 4.64243 4.65431 4.67281 4.67887 4.70316 4.71640 4.72293 4.72984 4.73309 4.73921 4.75126 4.77098 4.78377 4.79813 4.83004 4.83397 4.86290 4.87151 4.90702 4.91141 4.96337 4.99582 5.00422 5.05423 5.09837 5.11654 5.14277 5.15310 5.17998 5.19449 5.20888 5.22037 5.24404 5.26397 5.28202 5.29166 5.31673 5.33811 5.35317 5.38276 5.39354 5.42259 5.43733 5.45991 5.48720 5.49624 5.52697 5.55016 5.56621 5.58557 5.59044 5.59364 5.61718 5.64930 5.66892 5.68988 5.69600 5.74832 5.76035 5.77204 5.79532 5.80583 5.82212 5.83227 5.85807 5.86537 5.88515 5.88907 5.91350 5.94038 5.95079 5.95699 5.98262 5.99781 6.02826 6.13172 6.19505 6.22707 6.26479 6.31995 6.35396 6.38528 6.45220 6.51966 6.67278 6.73862 6.91225 6.94295 7.07705 7.08122 7.12151 7.13009 7.15971 7.16603 7.19688 7.20211 7.21407 7.22526 7.22922 7.28289 7.29991 7.30343 7.33528 7.34895 7.37678 7.38078 7.39789 7.41201 7.42737 7.43073 7.44339 7.46454 7.47084 7.48459 7.51360 7.53196 7.54424 7.60693 7.62830 7.63185 7.71406 7.72351 7.74551 7.75856 7.83963 7.85672 7.88238 7.88619 7.90856 7.93527 7.97351 7.97524 7.97665 7.98514 8.03763 8.09585 8.15774 8.18472 8.19604 8.22863 8.23476 8.24283 8.25831 8.26357 8.27882 8.28669 8.37240 8.38158 8.39651 8.44918 8.49798 8.55923 8.61881 8.82129 9.38802 10.29102 10.53091 10.54174 10.94377 11.27365 14.21042 14.27598 14.31328 14.37471 14.38530 14.39438 14.40953 14.43682 14.44024 14.46632 14.47168 14.51371 14.53106 14.53977 14.56694 14.69875 14.78378 14.81797 14.89023 14.89500 14.97461 15.06326 15.22592 17.49963 17.53532 17.82112 24.02188 24.23080 24.25343 24.50269 24.52006 24.57001 24.92730 25.01547 25.25911 25.34781 25.40932 25.58050 25.79409 36.19059 50.15470 50.18367 50.22275 50.26747 164.34737 189.38695 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 P O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.775192 1.304441 -0.786593 -0.526316 -0.426493 -0.538751 -0.712192 0.490139 0.985568 0.924186 -0.229991 0.120240 0.077135 -0.903121 -0.055833 -0.050054 -0.191662 -0.483747 -0.610595 -0.410733 0.199735 0.189455 0.176767 0.174860 0.185887 0.173770 0.163541 0.170007 0.168945 0.175534 0.168738 0.204054 0.175958 0.154782 0.157678 0.159851 -0.00000 -1.4926 -8.0476 -0.3490 8.1923 -83.4495 -133.2340 -142.9272 3.5976 9.9461 2.6406 36.4207 -13.3638 -23.0569 3.5976 9.9461 2.6406 -58.1558 -45.5246 -14.9810 -22.8373 -20.3307 2.2622 -4.8979 -25.0729 2.0802 -23.8802 -7351.3684 -1321.7518 -1008.1000 -27.9860 88.2920 54.2866 16.1552 42.6309 5.5422 -1731.8789 -1770.1807 -387.3265 -114.8957 59.6743 -2.9064 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FLAMENCA ALCAMI 2024-09-23T00:00:00.000 0 Single Point Isoxathion CONF138water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1600.6691911 RMSD=2.429e-09 Dipole=-0.756314,-2.6591719,1.6568433 Quadrupole=27.7539764,-11.0256048,-16.7283716,3.8942641,4.3763203,-2.9022064 PG=C01 [X(C13H16N1O4P1S1)] 0 -1.8865126396 2.3129171083 0.897269018 0 -2.2607168221 0.6529012152 -0.0310401156 0 -1.2824174327 0.303226737 -1.3173962138 0 -3.6112709317 0.5143628738 -0.8679195106 0 -2.1435686293 -0.6101949583 0.9350280088 0 2.0788966525 0.55644017 -1.9696591912 0 0.7285650249 0.6828710332 -2.3254247722 0 2.175571386 0.1404019155 -0.6750384743 0 3.5092917422 -0.0531441001 -0.1207444437 0 0.0764855546 0.3286992866 -1.2443621305 0 0.9201623623 -0.0211377578 -0.1635920841 0 -4.9155828988 0.9958521616 -0.3796585766 0 -2.4998174163 -1.9889547946 0.5313186158 0 3.6550107192 -0.4427185556 1.2204744169 0 4.6528179844 0.1414723351 -0.9108951064 0 4.9231993804 -0.6333674361 1.7580059215 0 5.9184841371 -0.0519288565 -0.3652216046 0 -5.4812988003 0.0995536378 0.7002681176 0 -1.2501782585 -2.7982860553 0.2741701933 0 6.0582961881 -0.4393311863 0.9680151089 0 0.6336205736 -0.3553671326 0.8177152089 0 -4.7917376585 2.0257668043 -0.0395254318 0 -5.5334315849 0.9904895664 -1.2756877821 0 -3.070225037 -2.3727815595 1.3759233418 0 -3.1501275455 -1.9442261492 -0.3423137084 0 2.7791691602 -0.5937336556 1.8402684151 0 4.550675559 0.4405707032 -1.9465433398 0 -6.487824277 0.4473679968 0.9490349107 0 -5.5472425952 -0.933772143 0.3533910988 0 -4.875502702 0.131531638 1.6087575546 0 -1.5400563755 -3.8341788116 0.0749157665 0 -0.7034826613 -2.4212462341 -0.5917063649 0 -0.5911769512 -2.7861896356 1.1450865305 0 5.0263817655 -0.9331911459 2.7943905232 0 6.7964843674 0.0994537368 -0.9823733645 0 7.0455568526 -0.5889993142 1.3897661305