Gaussian 16 GINC-HAMILTON08 APULGAR Optimization Mevinphos_Z CONF10 water EM64L-G16RevC.01 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 59 59 394 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(C7H13O6P)] C1[X(C7H13O6P)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 211.04506099999992 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;2;3;4;5;6;7;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nP0O0O0O0O0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6317,-.3325,.5804;.3256,.2126,-.2177;1.8196,-1.7385,-.1152;2.871,.4993,.0689;1.4866,-.2897,2.047;-3.8287,.4048,-.2032;-2.1317,-.9053,-.8299;-.3924,1.3244,.11;.3709,2.5378,.5065;-1.7275,1.3024,.0112;.9495,-2.8424,.1891;3.2171,.6142,-1.3218;-2.5341,.1485,-.3859;-4.7573,-.6174,-.5604;1.1004,2.8011,-.2616;.9115,2.3884,1.4426;-.3022,3.3799,.6434;-2.2525,2.2161,.2526;.9079,-3.0238,1.2622;1.3689,-3.7137,-.3052;-.0539,-2.6607,-.1922;2.3509,.8651,-1.9332;3.6634,-.3114,-1.6816;3.9459,1.4162,-1.3949;-5.7404,-.2269,-.3133;-4.5847,-1.5335,.0047;-4.7185,-.8379,-1.6273; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6245971/Gau-3647671.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6245971/" chk=/home/apulgar/almacen/pesticidas/G1_new2/Mevinphos_Z/gaussian/water/CONF10/ #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 Mevinphos_Z CONF10 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 31 16 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 -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 1 1 1 1 2 3 4 6 6 7 8 8 9 9 9 10 10 11 11 11 12 12 12 14 14 14 2 3 4 5 8 11 12 13 14 13 9 10 15 16 17 13 18 19 20 21 22 23 24 25 26 27 1.6248 1.5798 1.5778 1.4744 1.3634 1.4382 1.4377 1.3323 1.4265 1.2123 1.4874 1.3389 1.0915 1.0913 1.0867 1.4628 1.0811 1.0891 1.086 1.0886 1.0895 1.0887 1.0861 1.0863 1.0901 1.0902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 13 2 2 9 8 8 8 15 15 16 8 8 13 3 3 3 19 19 20 4 4 4 22 22 23 6 6 7 6 6 6 25 25 26 1 1 1 1 1 1 2 3 4 6 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 8 11 12 14 9 10 10 15 16 17 16 17 17 13 18 18 19 20 21 20 21 21 22 23 24 23 24 24 7 10 10 25 26 27 26 27 27 100.2501 107.1732 113.5605 103.4731 118.3954 112.6112 125.3672 121.1951 123.0161 117.4147 117.3268 119.6022 123.0101 110.6241 111.7849 110.36 107.7984 108.4011 107.7464 125.6459 116.9959 117.3569 111.0609 106.6084 110.8191 109.242 109.7424 109.2962 111.7004 110.5111 106.6012 109.6477 109.0054 109.2968 122.6776 110.2938 127.027 105.9391 111.6768 111.5184 109.114 109.1195 109.3724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 14 14 13 13 13 2 2 2 10 10 10 2 2 9 9 8 8 18 18 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 10 10 10 10 2 2 2 3 3 3 4 4 4 8 8 11 11 11 12 12 12 13 13 14 14 14 9 9 9 9 9 9 10 10 10 10 13 13 13 13 8 8 8 11 11 11 12 12 12 9 10 19 20 21 22 23 24 7 10 25 26 27 15 16 17 15 16 17 13 18 13 18 6 7 6 7 170.3814 -81.9386 43.0754 -75.0544 174.3441 48.9677 -54.1437 51.2566 -179.7292 42.3427 -140.4093 -53.3702 -172.277 68.8844 47.8718 -74.4894 166.844 -0.3724 179.1969 178.5252 59.8414 -62.8703 54.2291 -65.9123 174.1911 -122.9174 116.9413 -2.9554 2.2433 -178.1825 179.3276 -1.0982 171.349 -9.1051 -8.2238 171.3221 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 408 A 394 A 622 408 1140.2400032080 27 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= 394 RedAO= T EigKep= 3.52D-06 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 18 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00375 0.00413 0.00995 0.01213 0.01293 0.01848 0.02051 0.02423 0.02614 0.02716 0.03035 0.03109 0.07043 0.07368 0.07490 0.10255 0.10267 0.10350 0.10728 0.10739 0.10744 0.13341 0.13696 0.14271 0.15057 0.15631 0.15889 0.15983 0.15998 0.16000 0.16007 0.16022 0.16034 0.16051 0.16105 0.16225 0.16885 0.21225 0.21879 0.22449 0.23372 0.23718 0.24794 0.25115 0.25217 0.26721 0.27525 0.33374 0.34029 0.34693 0.34734 0.34795 0.34840 0.34888 0.34933 0.35083 0.35183 0.35263 0.35280 0.35374 0.35775 0.35938 0.38517 0.39809 0.40654 0.46440 0.48232 0.52984 0.56577 0.57885 0.58273 0.65857 0.85324 1.01187 -1.92279995e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 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 3.07645 2.99547 2.99373 2.80420 2.61133 2.76309 2.76137 2.56222 2.73310 2.30860 2.81646 2.54007 2.06679 2.06814 2.05754 2.76400 2.04319 2.06074 2.05430 2.05912 2.06029 2.05945 2.05443 2.05536 2.06157 2.06160 1.75253 1.87705 1.98347 1.80902 2.06191 1.95804 2.21672 2.12961 2.13379 2.03132 2.03518 2.07901 2.16773 1.91783 1.93074 1.92744 1.87927 1.91169 1.89608 2.20474 2.04626 2.03218 1.91741 1.83996 1.91297 1.92519 1.93486 1.93119 1.91969 1.91063 1.84195 1.93381 1.92544 1.93022 2.13053 1.92059 2.23207 1.83887 1.92593 1.92535 1.92657 1.92677 1.91911 3.04664 -1.35082 0.82746 -1.14217 -3.08131 1.02387 -0.88192 0.96420 -3.07541 0.69919 -2.49398 -1.01127 -3.08544 1.11877 0.90216 -1.22651 2.97893 0.00124 -3.13806 3.14159 1.06199 -1.06206 0.93456 -1.13810 3.04537 -2.15254 2.05798 -0.04174 0.06597 -3.07978 -3.13139 0.00605 3.11695 -0.02217 -0.02052 3.12354 -0.00001 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 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 -0.00003 -0.00000 -0.00002 -0.00002 -0.00002 -0.00000 0.00002 0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00002 0.00001 0.00007 0.00003 0.00007 -0.00000 -0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00006 -0.00006 -0.00004 -0.00010 -0.00009 -0.00008 0.00023 0.00023 0.00020 -0.00016 -0.00013 0.00066 0.00065 0.00064 -0.00020 -0.00019 -0.00019 0.00003 0.00003 0.00009 0.00009 0.00010 0.00029 0.00033 0.00030 0.00026 0.00030 0.00027 -0.00005 -0.00007 -0.00002 -0.00005 -0.00002 -0.00002 0.00001 0.00001 -0.00000 -0.00004 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00004 -0.00001 -0.00002 0.00000 -0.00001 -0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00004 -0.00003 -0.00005 0.00019 0.00018 0.00021 0.00005 0.00007 0.00006 0.00013 -0.00003 -0.00017 -0.00017 -0.00018 0.00005 0.00004 0.00004 0.00005 0.00005 -0.00011 -0.00010 -0.00012 0.00016 0.00017 0.00015 0.00033 0.00034 0.00032 0.00001 0.00011 -0.00016 -0.00006 0.00040 0.00041 0.00031 0.00031 -0.00001 -0.00003 -0.00003 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00005 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00004 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00005 0.00007 0.00005 -0.00002 -0.00001 -0.00000 0.00001 -0.00005 0.00001 0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00002 0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00009 -0.00009 -0.00009 0.00010 0.00010 0.00012 0.00028 0.00030 0.00026 -0.00003 -0.00016 0.00049 0.00049 0.00047 -0.00015 -0.00015 -0.00015 0.00009 0.00008 -0.00001 -0.00001 -0.00002 0.00045 0.00049 0.00045 0.00060 0.00064 0.00059 -0.00003 0.00004 -0.00018 -0.00011 0.00039 0.00039 0.00032 0.00031 3.07644 2.99543 2.99370 2.80420 2.61132 2.76307 2.76136 2.56221 2.73314 2.30861 2.81646 2.54005 2.06679 2.06813 2.05753 2.76397 2.04319 2.06074 2.05430 2.05911 2.06029 2.05945 2.05442 2.05536 2.06156 2.06159 1.75255 1.87705 1.98349 1.80902 2.06189 1.95803 2.21677 2.12968 2.13384 2.03130 2.03517 2.07901 2.16774 1.91778 1.93075 1.92746 1.87925 1.91169 1.89610 2.20475 2.04623 2.03220 1.91743 1.83996 1.91296 1.92519 1.93485 1.93122 1.91969 1.91063 1.84195 1.93380 1.92543 1.93023 2.13052 1.92060 2.23206 1.83884 1.92592 1.92535 1.92659 1.92679 1.91912 3.04655 -1.35091 0.82737 -1.14207 -3.08121 1.02400 -0.88164 0.96450 -3.07515 0.69917 -2.49414 -1.01078 -3.08495 1.11924 0.90202 -1.22666 2.97878 0.00132 -3.13797 3.14157 1.06198 -1.06208 0.93502 -1.13761 3.04582 -2.15194 2.05862 -0.04114 0.06593 -3.07974 -3.13157 0.00594 3.11734 -0.02179 -0.02021 3.12385 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.001429 0.000421 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.614005e-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 1 1 1 1 2 3 4 6 6 7 8 8 9 9 9 10 10 11 11 11 12 12 12 14 14 14 2 3 4 5 8 11 12 13 14 13 9 10 15 16 17 13 18 19 20 21 22 23 24 25 26 27 1.628 1.5851 1.5842 1.4839 1.3819 1.4622 1.4613 1.3559 1.4463 1.2217 1.4904 1.3441 1.0937 1.0944 1.0888 1.4626 1.0812 1.0905 1.0871 1.0896 1.0903 1.0898 1.0872 1.0877 1.0909 1.091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 13 2 2 9 8 8 8 15 15 16 8 8 13 3 3 3 19 19 20 4 4 4 22 22 23 6 6 7 6 6 6 25 25 26 1 1 1 1 1 1 2 3 4 6 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 8 11 12 14 9 10 10 15 16 17 16 17 17 13 18 18 19 20 21 20 21 21 22 23 24 23 24 24 7 10 10 25 26 27 26 27 27 100.4128 107.5472 113.6444 103.6493 118.1388 112.1874 127.0089 122.0174 122.2569 116.3862 116.6074 119.1187 124.2018 109.8835 110.6231 110.4342 107.674 109.5316 108.6373 126.3222 117.2418 116.4356 109.8596 105.4221 109.6051 110.3051 110.8595 110.6491 109.99 109.471 105.5361 110.799 110.3193 110.5936 122.0701 110.0418 127.888 105.3595 110.3479 110.3147 110.3844 110.396 109.9566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 14 14 13 13 13 2 2 2 10 10 10 2 2 9 9 8 8 18 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 10 10 10 2 2 2 3 3 3 4 4 4 8 8 11 11 11 12 12 12 13 13 14 14 14 9 9 9 9 9 9 10 10 10 10 13 13 13 8 8 8 11 11 11 12 12 12 9 10 19 20 21 22 23 24 7 10 25 26 27 15 16 17 15 16 17 13 18 13 18 6 7 6 174.5599 -77.3961 47.41 -65.4413 -176.546 58.6637 -50.5301 55.2446 -176.2079 40.0608 -142.8946 -57.9412 -176.7825 64.1011 51.69 -70.274 170.6801 0.0708 -179.7974 179.9997 60.8476 -60.8518 53.5465 -65.2083 174.4868 -123.3316 117.9135 -2.3913 3.7796 -176.4582 -179.4155 0.3467 178.5881 -1.2705 -1.1758 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0248033584 PCM SMD-Coulomb. 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4.417201 4.728831 4.936908 2.130708 1.088801 2.628066 6.375587 4.745075 4.090682 6.160785 1.782668 1.773371 0.000000 4.713540 3.317465 5.738997 5.423730 4.967434 2.428072 3.315479 2.075144 2.690567 1.081208 5.977154 5.821600 2.171733 3.874243 3.470107 3.428901 2.352884 0.000000 2.922333 3.535932 2.100110 4.294199 3.037080 6.026236 3.983532 4.677861 5.686615 5.179877 1.090496 5.097199 4.851460 6.357381 6.013206 5.505310 6.604741 6.201392 0.000000 3.526148 4.002332 2.040855 4.511731 4.242427 6.653723 4.412034 5.330341 6.365886 5.868586 1.087091 4.825525 5.445159 6.870717 6.424131 6.383121 7.339423 6.947170 1.787095 0.000000 2.962100 2.763189 2.096288 4.269831 3.694619 4.864929 2.631452 3.922160 5.181440 4.217845 1.089641 4.665409 3.666584 5.144886 5.418542 5.355816 6.033185 5.292832 1.795192 1.790118 0.000000 2.884860 2.702816 3.326624 2.100760 4.222693 6.334680 5.054415 3.300894 3.304610 4.398543 4.537698 1.090259 5.127215 7.351784 2.521542 3.742671 4.192460 5.077987 5.294464 5.011613 4.518810 0.000000 3.008402 3.582143 2.788279 2.093947 4.324910 7.542651 5.859113 4.597133 4.719818 5.733784 4.107778 1.089812 6.237164 8.394473 4.059533 4.849465 5.725250 6.557591 4.879680 4.271506 4.461042 1.794485 0.000000 3.522905 4.018717 4.032094 2.041613 4.575641 7.934359 6.642672 4.579922 4.129243 5.835015 5.455966 1.087156 6.707001 9.008754 3.249833 4.192425 5.011958 6.430850 6.069767 5.833589 5.741257 1.787108 1.789713 0.000000 7.542022 6.134170 7.836046 8.718745 7.796659 2.026838 3.715215 5.626040 6.810138 4.334337 7.244351 9.013267 3.253369 1.087651 7.495128 7.443744 6.652139 4.301636 7.398096 7.956211 6.227964 8.228228 9.368064 9.883899 0.000000 6.483835 5.293447 6.600763 7.839590 6.649662 2.092647 2.662685 5.107917 6.460342 4.020705 5.809346 8.279946 2.684640 1.090934 7.178217 6.925422 6.560635 4.373019 5.844874 6.502917 4.840569 7.649944 8.519109 9.237059 1.788775 0.000000 6.693126 5.286502 6.703492 7.841078 7.219623 2.092251 2.661480 5.118883 6.473364 4.022345 6.056808 7.963908 2.684177 1.090954 6.976736 7.169985 6.558052 4.367501 6.402382 6.627441 4.979996 7.178293 8.161370 8.903059 1.788917 1.786824 0.000000 C7H13O6P 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 0 211.04506099999992 AuxInfo=1/0/N:8;9;10;11;12;13;14;2;3;4;5;6;7;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nP0O0O0O0O0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7488,.2733,.4438;-.3434,-.2147,-.2175;-1.9197,1.6852,-.2561;-2.9056,-.602,-.1928;-1.7583,.2216,1.9268;3.8516,-.4259,-.0145;2.161,1.0236,-.3758;.3733,-1.3532,.0981;-.4171,-2.5917,.3482;1.7164,-1.3002,.1029;-.9947,2.7902,-.0086;-3.0493,-.7733,-1.6369;2.5374,-.1111,-.1241;4.7904,.6567,-.2104;-1.0835,-2.7847,-.4973;-1.0385,-2.4786,1.2419;.2459,-3.4435,.4909;2.2474,-2.2219,.2963;-.9725,3.0232,1.0565;-1.3924,3.6316,-.5705;-.0014,2.5231,-.3681;-2.1026,-1.0975,-2.0698;-3.3777,.1651,-2.0831;-3.8062,-1.5432,-1.7649;5.7745,.211,-.0843;4.629,1.438,.5337;4.6865,1.0712,-1.2141; 1.0275597 0.3590904 0.3052252 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= 408 408 408 408 408 MxSgAt= 27 MxSgA2= 27. 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= 394 RedAO= T EigKep= 3.20D-06 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 408 408 408 408 408 MxSgAt= 27 MxSgA2= 27. 1 4.85120802e-01 -7.42905919e-01 -1.61457783e+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 15 8 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000661638 0.000286585 -0.006699287 0.005487171 -0.007808203 -0.002566788 0.005796422 0.002233773 -0.001666756 0.000990228 0.001789419 0.007052970 -0.000742638 -0.000073284 0.009862855 -0.010614512 0.009015595 0.004035753 0.004386913 -0.015818203 -0.006106039 -0.003616914 0.010119742 0.002158702 0.001170776 0.004368326 0.000773261 -0.003589909 0.000827800 -0.000190238 -0.007463898 -0.011265483 0.001356557 0.004371748 0.002083991 -0.012723142 0.009442151 0.010751779 0.003425728 -0.009907591 -0.008022729 -0.002383719 0.001610078 -0.001410966 -0.001471533 0.001329633 -0.001859173 0.001183601 -0.001612641 0.000884943 0.000181946 -0.001335666 -0.000712810 -0.000359931 0.001100223 0.000974828 0.001740617 0.001786777 -0.000247807 -0.001138660 -0.001228383 0.002443571 -0.001227501 -0.002714289 0.000201291 0.001459871 0.000015962 -0.002205278 0.001284971 0.000893702 0.001341375 0.001550482 -0.000868913 0.001583100 0.000695478 0.002371258 -0.000141744 0.001036545 0.002280676 0.000659563 -0.001265742 0.015818203 0.004765063 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1067.61923172387 -1067.61923255507 -0.000000831202 -1067.61923255466 0.000000000411 -1067.61923256635 -0.000000011687 -1067.61923256657 -0.000000000220 -1067.61923256653 0.000000000038 -1067.61923256655 -0.000000000027 -1067.61923257 7 1.064329039754e+03 -4.784573991322e+03 1.518252577221e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246385471 LenY= 4246218566 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) PT41564.800S 2024-05-16T19:53:15.000 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 P O O O O O O C C C C C C C H H H H H H H H H H H H H 0.527315 -0.177085 -0.281368 -0.210162 -0.321209 -0.177941 -0.436123 0.495517 -0.777277 -0.416282 -0.324034 -0.342534 0.155682 -0.212124 0.213370 0.219547 0.188075 0.180864 0.194678 0.188636 0.198812 0.200445 0.194658 0.188222 0.176031 0.176829 0.177458 -0.00000 -77.22044 -19.18600 -19.17487 -19.17344 -19.17239 -19.12068 -19.11255 -10.31536 -10.27752 -10.22806 -10.22718 -10.21757 -10.18451 -10.17599 -6.70010 -4.86303 -4.86211 -4.86052 -1.12946 -1.11297 -1.07369 -1.05518 -1.02613 -0.99763 -0.82308 -0.75571 -0.73927 -0.71125 -0.70948 -0.65521 -0.59275 -0.56225 -0.53948 -0.53561 -0.50554 -0.50060 -0.48945 -0.48734 -0.47733 -0.47027 -0.45797 -0.45242 -0.44125 -0.43563 -0.42458 -0.40669 -0.40263 -0.39915 -0.38555 -0.37297 -0.36684 -0.35717 -0.35187 -0.33684 -0.33237 -0.32242 -0.31772 -0.29358 -0.26996 -0.05730 -0.00241 0.01353 0.01861 0.02207 0.03045 0.03467 0.04273 0.04716 0.05066 0.05568 0.05800 0.06113 0.06927 0.07222 0.07791 0.07977 0.08637 0.09077 0.09303 0.09962 0.10455 0.10632 0.11129 0.11757 0.12006 0.12380 0.12662 0.13375 0.13869 0.14263 0.15050 0.15665 0.16262 0.16601 0.17032 0.17280 0.17740 0.18367 0.18868 0.19157 0.19660 0.20008 0.20545 0.20960 0.21096 0.21889 0.22416 0.22910 0.23522 0.24301 0.25028 0.25452 0.25680 0.26014 0.26737 0.26924 0.27688 0.28562 0.29025 0.29102 0.29715 0.30180 0.30636 0.30835 0.31585 0.31633 0.32617 0.33329 0.33496 0.33998 0.34284 0.35532 0.36258 0.36744 0.37397 0.38328 0.38824 0.39446 0.40339 0.41749 0.43043 0.43644 0.44310 0.44706 0.45480 0.46129 0.47342 0.49691 0.50256 0.52419 0.53422 0.53976 0.54252 0.55821 0.56812 0.57114 0.58877 0.59186 0.60053 0.60586 0.61448 0.62930 0.64079 0.64815 0.65382 0.66932 0.67318 0.67451 0.67929 0.69324 0.69568 0.69994 0.72142 0.72593 0.73097 0.74324 0.76686 0.77427 0.78889 0.79541 0.81989 0.86002 0.89572 0.91153 0.92824 0.93941 0.95666 0.97115 0.98313 0.98607 1.00031 1.00437 1.01852 1.02725 1.04564 1.05346 1.05909 1.07758 1.08355 1.09872 1.10122 1.11814 1.12884 1.15624 1.16602 1.17208 1.18670 1.19932 1.21122 1.21451 1.22743 1.24907 1.25780 1.28782 1.29322 1.31227 1.33561 1.35005 1.37519 1.40086 1.40972 1.42970 1.44558 1.45070 1.46414 1.46903 1.48885 1.49341 1.53088 1.53924 1.54214 1.54981 1.55462 1.56571 1.58103 1.58258 1.59984 1.61004 1.61178 1.62310 1.63475 1.64725 1.66601 1.67396 1.69336 1.70269 1.70597 1.71615 1.72556 1.74066 1.74557 1.75714 1.76763 1.77925 1.80677 1.83051 1.83602 1.84532 1.85859 1.87439 1.88300 1.91950 1.92731 1.96991 1.99010 2.00124 2.01032 2.03553 2.05967 2.11794 2.14220 2.14545 2.15865 2.16593 2.18137 2.19155 2.21730 2.32003 2.36781 2.38207 2.43068 2.43688 2.44832 2.47219 2.47886 2.49294 2.49584 2.50133 2.51232 2.52182 2.52501 2.53284 2.54577 2.54897 2.57288 2.58912 2.58982 2.62325 2.64056 2.65759 2.67230 2.71036 2.73683 2.75446 2.76139 2.76937 2.79079 2.81473 2.82847 2.84781 2.85305 2.85660 2.86696 2.88112 2.90001 2.93161 2.94317 2.95848 2.97681 2.99286 3.00787 3.01786 3.03179 3.05309 3.06239 3.07809 3.08117 3.09615 3.10875 3.12459 3.14513 3.17265 3.20600 3.21217 3.33182 3.33811 3.35607 3.44711 3.47419 3.57469 3.59983 3.64530 3.67583 3.78415 3.78630 3.79282 3.80322 3.81269 3.81693 3.83545 3.85751 3.96629 3.99021 4.01001 4.07137 4.11581 4.22068 4.37553 4.97324 4.99344 4.99599 5.01305 5.03365 5.04542 5.05683 5.08820 5.12792 5.17666 5.24961 5.28917 5.33250 5.44376 5.45878 5.58784 5.69834 5.86068 7.30139 13.96006 13.97726 14.11201 23.68658 23.84997 23.90758 23.91042 23.91927 23.97387 24.18548 49.87724 49.88133 49.89126 49.91760 49.94265 50.01136 163.39476 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 P O O O O O O C C C C C C C H H H H H H H H H H H H H 0.574254 -0.200665 -0.297400 -0.223581 -0.312376 -0.198282 -0.442275 0.505484 -0.748275 -0.469419 -0.331317 -0.338856 0.151325 -0.205265 0.215154 0.223756 0.190391 0.183048 0.198798 0.190631 0.207685 0.203108 0.197408 0.191766 0.179420 0.177682 0.177798 -0.00000 6.16142337e-01 -9.38811677e-01 -2.02087443e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5661 -2.3862 -5.1366 5.8763 -79.6363 -74.0148 -96.0387 3.0730 14.3535 2.0878 3.5936 9.2151 -12.8088 3.0730 14.3535 2.0878 80.5601 11.1985 -33.7832 -15.0734 11.1752 -42.0426 2.4250 -2.0024 2.4854 -5.6587 -2726.3019 -927.2262 -446.5294 148.0182 79.3153 -40.0435 -8.1546 61.6120 2.3212 -710.2342 -594.8862 -241.4720 22.2680 17.0458 20.2064 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1067.6192326 5.064E-9 8.631E-6 4.5210777,6.7839799,-11.3050577,2.5120439,-9.4500177,-1.070604 C01 [X(C7H13O6P1)] -0.4210437 0.9593475 -2.0608995 0.000001718 -0.000021441 -0.000017885 0.000005335 -0.000003026 -0.000004843 -0.000011158 0.000015034 0.000014988 -0.000001309 -0.000015753 0.000006347 0.000001540 -0.000002251 -0.000000022 0.000015312 0.000025048 -0.000001321 -0.000006330 0.000023189 0.000005341 -0.000004019 0.000004340 0.000011413 0.000004563 -0.000006261 -0.000002092 0.000007345 -0.000004209 -0.000002918 -0.000009636 -0.000006798 -0.000002265 -0.000001022 -0.000009326 -0.000008294 0.000001320 -0.000007611 -0.000002541 -0.000011179 -0.000005404 0.000000193 0.000006505 -0.000003266 -0.000003737 0.000008154 -0.000001217 -0.000006438 0.000012132 -0.000000265 -0.000000195 0.000008415 0.000007992 0.000001936 -0.000009912 -0.000000710 -0.000000501 -0.000010968 -0.000002823 0.000003536 -0.000005104 -0.000001449 0.000003338 0.000004059 -0.000008701 -0.000000264 -0.000001449 -0.000010104 0.000000090 0.000002011 -0.000014082 -0.000002099 0.000002108 0.000017120 0.000002984 -0.000004062 0.000016560 0.000001169 -0.000004368 0.000015414 0.000004080 211.04506099999992 AuxInfo=1/0/N:8;9;10;11;12;13;14;2;3;4;5;6;7;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nP0O0O0O0O0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6793,-.3532,.6459;.3457,.1623,-.1325;1.8871,-1.7644,-.0455;2.902,.5051,.1185;1.5599,-.309,2.1244;-3.8469,.4452,-.2957;-2.1557,-1.0316,-.5171;-.3767,1.3115,.1266;.4095,2.5349,.4528;-1.7158,1.2817,.0136;.9255,-2.8544,.1132;3.1744,.681,-1.3063;-2.5336,.1082,-.292;-4.783,-.62,-.5798;1.1505,2.7205,-.33;.9483,2.4066,1.3967;-.249,3.3973,.5425;-2.2461,2.2116,.1658;.8063,-3.0923,1.1707;1.3567,-3.6997,-.4173;-.0279,-2.5684,-.3301;2.2748,1.0237,-1.8182;3.5248,-.2607,-1.7282;3.9525,1.4383,-1.3627;-5.7667,-.158,-.5374;-4.7005,-1.4077,.1704;-4.5987,-1.0313,-1.5733; Gaussian 16 GINC-HAMILTON08 APULGAR Optimization Mevinphos_Z CONF10 water EM64L-G16RevC.01 75 C1[X(C7H13O6P)] 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 0 211.04506099999992 AuxInfo=1/0/N:8;9;10;11;12;13;14;2;3;4;5;6;7;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nP0O0O0O0O0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6793,-.3532,.6459;.3457,.1623,-.1325;1.8871,-1.7644,-.0455;2.902,.5051,.1185;1.5599,-.309,2.1244;-3.8469,.4452,-.2957;-2.1557,-1.0316,-.5171;-.3767,1.3115,.1266;.4095,2.5349,.4528;-1.7158,1.2817,.0136;.9255,-2.8544,.1132;3.1744,.681,-1.3063;-2.5336,.1082,-.292;-4.783,-.62,-.5798;1.1505,2.7205,-.33;.9483,2.4066,1.3967;-.249,3.3973,.5425;-2.2461,2.2116,.1658;.8063,-3.0923,1.1707;1.3567,-3.6997,-.4173;-.0279,-2.5684,-.3301;2.2748,1.0237,-1.8182;3.5248,-.2607,-1.7282;3.9525,1.4383,-1.3627;-5.7667,-.158,-.5374;-4.7005,-1.4077,.1704;-4.5987,-1.0313,-1.5733; Optimization Mevinphos_Z CONF10 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 31 16 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G1_new2/Mevinphos_Z/gaussian/water/CONF10/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 1 1 1 1 2 3 4 6 6 7 8 8 9 9 9 10 10 11 11 11 12 12 12 14 14 14 2 3 4 5 8 11 12 13 14 13 9 10 15 16 17 13 18 19 20 21 22 23 24 25 26 27 1.628 1.5851 1.5842 1.4839 1.3819 1.4622 1.4613 1.3559 1.4463 1.2217 1.4904 1.3441 1.0937 1.0944 1.0888 1.4626 1.0812 1.0905 1.0871 1.0896 1.0903 1.0898 1.0872 1.0877 1.0909 1.091 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 13 2 2 9 8 8 8 15 15 16 8 8 13 3 3 3 19 19 20 4 4 4 22 22 23 6 6 7 6 6 6 25 25 26 1 1 1 1 1 1 2 3 4 6 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 8 11 12 14 9 10 10 15 16 17 16 17 17 13 18 18 19 20 21 20 21 21 22 23 24 23 24 24 7 10 10 25 26 27 26 27 27 100.4128 107.5472 113.6444 103.6493 118.1388 112.1874 127.0089 122.0174 122.2569 116.3862 116.6074 119.1187 124.2018 109.8835 110.6231 110.4342 107.674 109.5316 108.6373 126.3222 117.2418 116.4356 109.8596 105.4221 109.6051 110.3051 110.8595 110.6491 109.99 109.471 105.5361 110.799 110.3193 110.5936 122.0701 110.0418 127.888 105.3595 110.3479 110.3147 110.3844 110.396 109.9566 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 14 14 13 13 13 2 2 2 10 10 10 2 2 9 9 8 8 18 18 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 10 10 10 10 2 2 2 3 3 3 4 4 4 8 8 11 11 11 12 12 12 13 13 14 14 14 9 9 9 9 9 9 10 10 10 10 13 13 13 13 8 8 8 11 11 11 12 12 12 9 10 19 20 21 22 23 24 7 10 25 26 27 15 16 17 15 16 17 13 18 13 18 6 7 6 7 174.5599 -77.3961 47.41 -65.4413 -176.546 58.6637 -50.5301 55.2446 -176.2079 40.0608 -142.8946 -57.9412 -176.7825 64.1011 51.69 -70.274 170.6801 0.0708 -179.7974 179.9997 60.8476 -60.8518 53.5465 -65.2083 174.4868 -123.3316 117.9135 -2.3913 3.7796 -176.4582 -179.4155 0.3467 178.5881 -1.2705 -1.1758 178.9657 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00108 0.00129 0.00256 0.00267 0.00394 0.00462 0.00529 0.00976 0.01647 0.02009 0.02333 0.02950 0.03219 0.05319 0.05619 0.07092 0.08176 0.08257 0.08264 0.08277 0.08313 0.08321 0.10378 0.10905 0.11823 0.11893 0.12305 0.12416 0.12566 0.13433 0.14195 0.14248 0.14487 0.15012 0.15416 0.16976 0.17993 0.18422 0.18453 0.18654 0.18783 0.18954 0.18997 0.19160 0.22273 0.23808 0.24188 0.27495 0.30049 0.30853 0.31718 0.32434 0.32791 0.33263 0.33862 0.34059 0.34121 0.34171 0.34533 0.34569 0.34608 0.34921 0.35535 0.35560 0.35629 0.36536 0.37947 0.39454 0.41147 0.42902 0.43703 0.50158 0.60215 0.64081 0.77375 Angle between quadratic step and forces= 74.89 degrees. 1 2 0.00067749 0.00000036 0.00000034 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 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 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 3.07645 2.99547 2.99373 2.80420 2.61133 2.76309 2.76137 2.56222 2.73310 2.30860 2.81646 2.54007 2.06679 2.06814 2.05754 2.76400 2.04319 2.06074 2.05430 2.05912 2.06029 2.05945 2.05443 2.05536 2.06157 2.06160 1.75253 1.87705 1.98347 1.80902 2.06191 1.95804 2.21672 2.12961 2.13379 2.03132 2.03518 2.07901 2.16773 1.91783 1.93074 1.92744 1.87927 1.91169 1.89608 2.20474 2.04626 2.03218 1.91741 1.83996 1.91297 1.92519 1.93486 1.93119 1.91969 1.91063 1.84195 1.93381 1.92544 1.93022 2.13053 1.92059 2.23207 1.83887 1.92593 1.92535 1.92657 1.92677 1.91911 3.04664 -1.35082 0.82746 -1.14217 -3.08131 1.02387 -0.88192 0.96420 -3.07541 0.69919 -2.49398 -1.01127 -3.08544 1.11877 0.90216 -1.22651 2.97893 0.00124 -3.13806 3.14159 1.06199 -1.06206 0.93456 -1.13810 3.04537 -2.15254 2.05798 -0.04174 0.06597 -3.07978 -3.13139 0.00605 3.11695 -0.02217 -0.02052 3.12354 -0.00001 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00008 -0.00001 0.00001 0.00003 -0.00000 0.00001 -0.00002 0.00006 -0.00003 -0.00002 -0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00005 -0.00003 0.00001 0.00001 -0.00002 -0.00003 -0.00011 0.00007 -0.00001 -0.00002 -0.00004 0.00000 0.00003 -0.00008 0.00008 0.00003 -0.00003 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00003 -0.00000 -0.00004 -0.00000 -0.00003 0.00004 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00002 0.00001 0.00004 -0.00052 -0.00049 -0.00054 0.00023 0.00024 0.00028 0.00050 0.00056 0.00052 0.00045 0.00021 0.00114 0.00113 0.00110 0.00004 0.00003 0.00003 0.00014 0.00014 -0.00031 -0.00031 -0.00033 0.00067 0.00071 0.00062 0.00093 0.00096 0.00087 -0.00010 0.00004 -0.00036 -0.00022 0.00055 0.00054 0.00041 0.00040 -0.00002 -0.00008 -0.00001 0.00001 0.00003 -0.00000 0.00001 -0.00002 0.00006 -0.00003 -0.00002 -0.00002 0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00005 -0.00003 0.00001 0.00001 -0.00002 -0.00003 -0.00011 0.00007 -0.00001 -0.00002 -0.00004 0.00000 0.00003 -0.00008 0.00008 0.00003 -0.00003 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00003 -0.00000 -0.00004 -0.00000 -0.00003 0.00004 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00002 0.00001 0.00004 -0.00052 -0.00049 -0.00054 0.00023 0.00024 0.00028 0.00050 0.00056 0.00052 0.00045 0.00021 0.00114 0.00113 0.00110 0.00004 0.00003 0.00003 0.00014 0.00014 -0.00031 -0.00031 -0.00033 0.00067 0.00071 0.00062 0.00093 0.00096 0.00087 -0.00010 0.00004 -0.00036 -0.00022 0.00055 0.00054 0.00041 0.00040 3.07644 2.99539 2.99373 2.80420 2.61136 2.76309 2.76139 2.56220 2.73316 2.30858 2.81644 2.54004 2.06680 2.06812 2.05753 2.76400 2.04319 2.06074 2.05429 2.05910 2.06028 2.05944 2.05442 2.05536 2.06155 2.06159 1.75259 1.87703 1.98348 1.80903 2.06189 1.95801 2.21662 2.12968 2.13377 2.03131 2.03514 2.07902 2.16776 1.91775 1.93081 1.92747 1.87924 1.91167 1.89609 2.20475 2.04623 2.03220 1.91745 1.83996 1.91293 1.92518 1.93484 1.93123 1.91968 1.91063 1.84195 1.93382 1.92543 1.93022 2.13055 1.92058 2.23205 1.83884 1.92592 1.92533 1.92659 1.92678 1.91914 3.04613 -1.35131 0.82692 -1.14193 -3.08107 1.02415 -0.88141 0.96476 -3.07489 0.69964 -2.49377 -1.01012 -3.08431 1.11988 0.90220 -1.22649 2.97896 0.00138 -3.13792 3.14127 1.06168 -1.06240 0.93523 -1.13739 3.04599 -2.15162 2.05894 -0.04086 0.06587 -3.07973 -3.13175 0.00583 3.11750 -0.02163 -0.02011 3.12394 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.002609 0.000677 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.905251e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 408 A 394 A 394 622 408 59 59 1134.3814617267 27 27 27 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 -0.0252560321 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.627989 0.000000 1.585134 2.468971 0.000000 1.584215 2.591376 2.491498 0.000000 1.483917 2.605784 2.633116 2.547014 0.000000 5.662417 4.205251 6.150066 6.761825 5.971531 0.000000 4.064545 2.798286 4.135697 5.324097 4.615808 2.256056 0.000000 2.695954 1.381855 3.823014 3.376419 3.219900 3.601489 3.011494 0.000000 3.160824 2.444517 4.573328 3.231733 3.493652 4.800407 4.498982 1.490408 0.000000 3.820930 2.350311 4.718363 4.683787 4.209052 2.310193 2.413810 1.344145 2.506037 0.000000 2.666120 3.081797 1.462167 3.897809 3.305530 5.816414 3.635155 4.364728 5.424616 4.908583 0.000000 2.667594 3.106204 3.037613 1.461256 3.918690 7.097552 5.653879 3.880858 3.765036 5.100661 4.424017 0.000000 4.340622 2.884164 4.807238 5.465463 4.771753 1.355867 1.221659 2.505015 3.886559 1.462648 4.572378 5.825622 0.000000 6.582967 5.207266 6.788628 7.798256 6.902350 1.446292 2.660050 4.862620 6.162960 3.657409 6.169314 8.095738 2.381833 0.000000 3.267975 2.689054 4.553881 2.859504 3.920382 5.491095 5.004442 2.127505 1.093696 3.225494 5.597048 3.034579 4.516432 6.813830 0.000000 2.952024 2.781773 4.512004 3.010999 2.877179 5.450225 5.011843 2.137308 1.094414 3.205559 5.415374 3.903709 4.500857 6.776055 1.766553 0.000000 4.218476 3.357720 5.617099 4.298070 4.417201 4.728831 4.936908 2.130708 1.088801 2.628066 6.375587 4.745075 4.090682 6.160785 1.782668 1.773371 0.000000 4.713540 3.317465 5.738997 5.423730 4.967434 2.428072 3.315479 2.075144 2.690567 1.081208 5.977154 5.821600 2.171733 3.874243 3.470107 3.428901 2.352884 0.000000 2.922333 3.535932 2.100110 4.294199 3.037080 6.026236 3.983532 4.677861 5.686615 5.179877 1.090496 5.097199 4.851460 6.357381 6.013206 5.505310 6.604741 6.201392 0.000000 3.526148 4.002332 2.040855 4.511731 4.242427 6.653723 4.412034 5.330341 6.365886 5.868586 1.087091 4.825525 5.445159 6.870717 6.424131 6.383121 7.339423 6.947170 1.787095 0.000000 2.962100 2.763189 2.096288 4.269831 3.694619 4.864929 2.631452 3.922160 5.181440 4.217845 1.089641 4.665409 3.666584 5.144886 5.418542 5.355816 6.033185 5.292832 1.795192 1.790118 0.000000 2.884860 2.702816 3.326624 2.100760 4.222693 6.334680 5.054415 3.300894 3.304610 4.398543 4.537698 1.090259 5.127215 7.351784 2.521542 3.742671 4.192460 5.077987 5.294464 5.011613 4.518810 0.000000 3.008402 3.582143 2.788279 2.093947 4.324910 7.542651 5.859113 4.597133 4.719818 5.733784 4.107778 1.089812 6.237164 8.394473 4.059533 4.849465 5.725250 6.557591 4.879680 4.271506 4.461042 1.794485 0.000000 3.522905 4.018717 4.032094 2.041613 4.575641 7.934359 6.642672 4.579922 4.129243 5.835015 5.455966 1.087156 6.707001 9.008754 3.249833 4.192425 5.011958 6.430850 6.069767 5.833589 5.741257 1.787108 1.789713 0.000000 7.542022 6.134170 7.836046 8.718745 7.796659 2.026838 3.715215 5.626040 6.810138 4.334337 7.244351 9.013267 3.253369 1.087651 7.495128 7.443744 6.652139 4.301636 7.398096 7.956211 6.227964 8.228228 9.368064 9.883899 0.000000 6.483835 5.293447 6.600763 7.839590 6.649662 2.092647 2.662685 5.107917 6.460342 4.020705 5.809346 8.279946 2.684640 1.090934 7.178217 6.925422 6.560635 4.373019 5.844874 6.502917 4.840569 7.649944 8.519109 9.237059 1.788775 0.000000 6.693126 5.286502 6.703492 7.841078 7.219623 2.092251 2.661480 5.118883 6.473364 4.022345 6.056808 7.963908 2.684177 1.090954 6.976736 7.169985 6.558052 4.367501 6.402382 6.627441 4.979996 7.178293 8.161370 8.903059 1.788917 1.786824 0.000000 C7H13O6P 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 0 211.04506099999992 AuxInfo=1/0/N:8;9;10;11;12;13;14;2;3;4;5;6;7;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nP0O0O0O0O0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7488,.2733,.4438;-.3434,-.2147,-.2175;-1.9197,1.6852,-.2561;-2.9056,-.602,-.1928;-1.7583,.2216,1.9268;3.8516,-.4259,-.0145;2.161,1.0236,-.3758;.3733,-1.3532,.0981;-.4171,-2.5917,.3482;1.7164,-1.3002,.1029;-.9947,2.7902,-.0086;-3.0493,-.7733,-1.6369;2.5374,-.1111,-.1241;4.7904,.6567,-.2104;-1.0835,-2.7847,-.4973;-1.0385,-2.4786,1.2419;.2459,-3.4435,.4909;2.2474,-2.2219,.2963;-.9725,3.0232,1.0565;-1.3924,3.6316,-.5705;-.0014,2.5231,-.3681;-2.1026,-1.0975,-2.0698;-3.3777,.1651,-2.0831;-3.8062,-1.5432,-1.7649;5.7745,.211,-.0843;4.629,1.438,.5337;4.6865,1.0712,-1.2141; 1.0275597 0.3590904 0.3052252 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= 394 RedAO= T EigKep= 3.20D-06 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 408 408 408 408 408 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1067.61923256658 -1067.61923257 1 1.064329040840e+03 -4.784573992973e+03 1.518252577785e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246385471 LenY= 4246218566 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= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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. 8362 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=3061849677. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 77815 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 2.35D-14 1.19D-09 XBig12= 1.31D+02 7.91D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 2.35D-14 1.19D-09 XBig12= 1.65D+01 1.33D+00. 81 vectors produced by pass 2 Test12= 2.35D-14 1.19D-09 XBig12= 2.37D-01 5.48D-02. 81 vectors produced by pass 3 Test12= 2.35D-14 1.19D-09 XBig12= 1.53D-03 3.68D-03. 81 vectors produced by pass 4 Test12= 2.35D-14 1.19D-09 XBig12= 4.38D-06 1.43D-04. 67 vectors produced by pass 5 Test12= 2.35D-14 1.19D-09 XBig12= 6.01D-09 5.34D-06. 23 vectors produced by pass 6 Test12= 2.35D-14 1.19D-09 XBig12= 7.08D-12 2.83D-07. 3 vectors produced by pass 7 Test12= 2.35D-14 1.19D-09 XBig12= 9.05D-15 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 498 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.485 11.583 172.810 0.132 -5.226 142.628 203.104 6.825 169.559 0.846 -6.775 144.951 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT16742.599S 2024-05-16T20:05:29.000 -77.22044 -19.18600 -19.17487 -19.17344 -19.17239 -19.12068 -19.11255 -10.31536 -10.27752 -10.22806 -10.22718 -10.21757 -10.18451 -10.17599 -6.70010 -4.86303 -4.86211 -4.86052 -1.12946 -1.11297 -1.07369 -1.05518 -1.02613 -0.99763 -0.82308 -0.75571 -0.73927 -0.71125 -0.70948 -0.65521 -0.59275 -0.56225 -0.53948 -0.53561 -0.50554 -0.50060 -0.48945 -0.48734 -0.47733 -0.47027 -0.45797 -0.45242 -0.44125 -0.43563 -0.42458 -0.40669 -0.40263 -0.39915 -0.38555 -0.37297 -0.36684 -0.35717 -0.35187 -0.33684 -0.33237 -0.32242 -0.31772 -0.29358 -0.26996 -0.05730 -0.00241 0.01353 0.01861 0.02207 0.03045 0.03467 0.04273 0.04716 0.05066 0.05568 0.05800 0.06113 0.06927 0.07222 0.07791 0.07977 0.08637 0.09077 0.09303 0.09962 0.10455 0.10632 0.11129 0.11757 0.12006 0.12380 0.12662 0.13375 0.13869 0.14263 0.15050 0.15665 0.16262 0.16601 0.17032 0.17280 0.17740 0.18367 0.18868 0.19157 0.19660 0.20008 0.20545 0.20960 0.21096 0.21889 0.22416 0.22910 0.23522 0.24301 0.25028 0.25452 0.25680 0.26014 0.26737 0.26924 0.27688 0.28562 0.29025 0.29102 0.29715 0.30180 0.30636 0.30835 0.31585 0.31633 0.32617 0.33329 0.33496 0.33998 0.34284 0.35532 0.36258 0.36744 0.37397 0.38328 0.38824 0.39446 0.40339 0.41749 0.43043 0.43644 0.44310 0.44706 0.45480 0.46129 0.47342 0.49691 0.50256 0.52419 0.53422 0.53976 0.54252 0.55821 0.56812 0.57114 0.58877 0.59186 0.60053 0.60586 0.61448 0.62930 0.64079 0.64815 0.65382 0.66932 0.67318 0.67451 0.67929 0.69324 0.69568 0.69994 0.72142 0.72593 0.73097 0.74324 0.76686 0.77427 0.78889 0.79541 0.81989 0.86002 0.89572 0.91153 0.92824 0.93941 0.95666 0.97115 0.98313 0.98607 1.00031 1.00437 1.01852 1.02725 1.04564 1.05346 1.05909 1.07758 1.08355 1.09872 1.10122 1.11814 1.12884 1.15624 1.16602 1.17208 1.18670 1.19932 1.21122 1.21451 1.22743 1.24907 1.25780 1.28782 1.29322 1.31227 1.33561 1.35005 1.37519 1.40086 1.40972 1.42970 1.44558 1.45070 1.46414 1.46903 1.48885 1.49341 1.53088 1.53924 1.54214 1.54981 1.55462 1.56571 1.58103 1.58258 1.59984 1.61004 1.61178 1.62310 1.63475 1.64725 1.66601 1.67396 1.69336 1.70269 1.70597 1.71615 1.72556 1.74066 1.74557 1.75714 1.76763 1.77925 1.80677 1.83051 1.83602 1.84532 1.85859 1.87439 1.88300 1.91950 1.92731 1.96991 1.99010 2.00124 2.01032 2.03553 2.05967 2.11794 2.14220 2.14545 2.15865 2.16593 2.18137 2.19155 2.21730 2.32003 2.36781 2.38207 2.43068 2.43688 2.44832 2.47219 2.47886 2.49294 2.49584 2.50133 2.51232 2.52182 2.52501 2.53284 2.54577 2.54897 2.57288 2.58912 2.58982 2.62325 2.64056 2.65759 2.67230 2.71036 2.73683 2.75446 2.76139 2.76937 2.79079 2.81473 2.82847 2.84781 2.85305 2.85660 2.86696 2.88112 2.90001 2.93161 2.94317 2.95848 2.97681 2.99286 3.00787 3.01786 3.03179 3.05309 3.06239 3.07809 3.08117 3.09615 3.10875 3.12459 3.14513 3.17265 3.20600 3.21217 3.33182 3.33811 3.35607 3.44711 3.47419 3.57469 3.59983 3.64530 3.67583 3.78415 3.78630 3.79282 3.80322 3.81269 3.81693 3.83545 3.85751 3.96629 3.99021 4.01001 4.07137 4.11581 4.22068 4.37553 4.97324 4.99344 4.99599 5.01305 5.03365 5.04542 5.05683 5.08820 5.12792 5.17666 5.24961 5.28917 5.33250 5.44376 5.45878 5.58784 5.69834 5.86068 7.30139 13.96006 13.97726 14.11201 23.68658 23.84997 23.90758 23.91042 23.91927 23.97387 24.18548 49.87724 49.88133 49.89126 49.91760 49.94265 50.01136 163.39476 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 P O O O O O O C C C C C C C H H H H H H H H H H H H H 0.574255 -0.200665 -0.297400 -0.223581 -0.312376 -0.198281 -0.442275 0.505484 -0.748275 -0.469418 -0.331317 -0.338856 0.151325 -0.205265 0.215154 0.223756 0.190391 0.183048 0.198798 0.190631 0.207685 0.203108 0.197408 0.191766 0.179420 0.177682 0.177798 -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 P O O O O O O C C C C C C C 0.574255 -0.200665 -0.297400 -0.223581 -0.312376 -0.198281 -0.442275 0.505484 -0.118974 -0.286370 0.265797 0.253426 0.151325 0.329636 -0.00000 6.16143450e-01 -9.38812767e-01 -2.02087397e+00 2.10485241e+02 1.15834340e+01 1.72810495e+02 1.31674295e-01 -5.22648419e+00 1.42627616e+02 -13.5136 -0.0008 0.0009 0.0012 7.4237 13.3118 33.1174 39.1265 63.3057 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.0677 38.1299 63.0655 69.5795 90.4778 96.9567 105.9325 114.9156 130.7016 142.4206 182.1778 197.8654 201.8054 214.7175 243.5991 261.1424 306.3612 344.3361 361.0241 384.3866 431.7799 440.3496 490.1717 553.8849 577.4826 674.9169 740.3103 761.1613 770.0982 819.0741 854.6099 904.7773 974.4720 1006.8518 1016.2775 1039.6575 1058.1734 1067.9686 1157.4658 1167.6214 1169.2652 1170.5894 1186.7912 1196.2454 1202.1528 1206.2860 1228.1839 1362.6814 1405.3141 1456.6266 1461.9076 1467.8440 1470.3161 1473.0024 1473.4240 1476.2623 1476.8684 1477.0226 1478.2292 1480.2904 1660.5979 1697.8800 3034.8615 3052.3406 3058.4622 3060.5568 3091.0451 3130.7317 3145.7354 3146.0866 3150.2523 3163.5460 3170.9841 3172.7969 3215.9220 5.0142 4.9642 2.8326 2.1594 1.4107 3.5977 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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 Mevinphos_Z CONF10 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 31 16 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 408 A 394 A 394 622 408 59 59 1134.3814617267 27 27 27 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 -0.0252560321 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.627989 0.000000 1.585134 2.468971 0.000000 1.584215 2.591376 2.491498 0.000000 1.483917 2.605784 2.633116 2.547014 0.000000 5.662417 4.205251 6.150066 6.761825 5.971531 0.000000 4.064545 2.798286 4.135697 5.324097 4.615808 2.256056 0.000000 2.695954 1.381855 3.823014 3.376419 3.219900 3.601489 3.011494 0.000000 3.160824 2.444517 4.573328 3.231733 3.493652 4.800407 4.498982 1.490408 0.000000 3.820930 2.350311 4.718363 4.683787 4.209052 2.310193 2.413810 1.344145 2.506037 0.000000 2.666120 3.081797 1.462167 3.897809 3.305530 5.816414 3.635155 4.364728 5.424616 4.908583 0.000000 2.667594 3.106204 3.037613 1.461256 3.918690 7.097552 5.653879 3.880858 3.765036 5.100661 4.424017 0.000000 4.340622 2.884164 4.807238 5.465463 4.771753 1.355867 1.221659 2.505015 3.886559 1.462648 4.572378 5.825622 0.000000 6.582967 5.207266 6.788628 7.798256 6.902350 1.446292 2.660050 4.862620 6.162960 3.657409 6.169314 8.095738 2.381833 0.000000 3.267975 2.689054 4.553881 2.859504 3.920382 5.491095 5.004442 2.127505 1.093696 3.225494 5.597048 3.034579 4.516432 6.813830 0.000000 2.952024 2.781773 4.512004 3.010999 2.877179 5.450225 5.011843 2.137308 1.094414 3.205559 5.415374 3.903709 4.500857 6.776055 1.766553 0.000000 4.218476 3.357720 5.617099 4.298070 4.417201 4.728831 4.936908 2.130708 1.088801 2.628066 6.375587 4.745075 4.090682 6.160785 1.782668 1.773371 0.000000 4.713540 3.317465 5.738997 5.423730 4.967434 2.428072 3.315479 2.075144 2.690567 1.081208 5.977154 5.821600 2.171733 3.874243 3.470107 3.428901 2.352884 0.000000 2.922333 3.535932 2.100110 4.294199 3.037080 6.026236 3.983532 4.677861 5.686615 5.179877 1.090496 5.097199 4.851460 6.357381 6.013206 5.505310 6.604741 6.201392 0.000000 3.526148 4.002332 2.040855 4.511731 4.242427 6.653723 4.412034 5.330341 6.365886 5.868586 1.087091 4.825525 5.445159 6.870717 6.424131 6.383121 7.339423 6.947170 1.787095 0.000000 2.962100 2.763189 2.096288 4.269831 3.694619 4.864929 2.631452 3.922160 5.181440 4.217845 1.089641 4.665409 3.666584 5.144886 5.418542 5.355816 6.033185 5.292832 1.795192 1.790118 0.000000 2.884860 2.702816 3.326624 2.100760 4.222693 6.334680 5.054415 3.300894 3.304610 4.398543 4.537698 1.090259 5.127215 7.351784 2.521542 3.742671 4.192460 5.077987 5.294464 5.011613 4.518810 0.000000 3.008402 3.582143 2.788279 2.093947 4.324910 7.542651 5.859113 4.597133 4.719818 5.733784 4.107778 1.089812 6.237164 8.394473 4.059533 4.849465 5.725250 6.557591 4.879680 4.271506 4.461042 1.794485 0.000000 3.522905 4.018717 4.032094 2.041613 4.575641 7.934359 6.642672 4.579922 4.129243 5.835015 5.455966 1.087156 6.707001 9.008754 3.249833 4.192425 5.011958 6.430850 6.069767 5.833589 5.741257 1.787108 1.789713 0.000000 7.542022 6.134170 7.836046 8.718745 7.796659 2.026838 3.715215 5.626040 6.810138 4.334337 7.244351 9.013267 3.253369 1.087651 7.495128 7.443744 6.652139 4.301636 7.398096 7.956211 6.227964 8.228228 9.368064 9.883899 0.000000 6.483835 5.293447 6.600763 7.839590 6.649662 2.092647 2.662685 5.107917 6.460342 4.020705 5.809346 8.279946 2.684640 1.090934 7.178217 6.925422 6.560635 4.373019 5.844874 6.502917 4.840569 7.649944 8.519109 9.237059 1.788775 0.000000 6.693126 5.286502 6.703492 7.841078 7.219623 2.092251 2.661480 5.118883 6.473364 4.022345 6.056808 7.963908 2.684177 1.090954 6.976736 7.169985 6.558052 4.367501 6.402382 6.627441 4.979996 7.178293 8.161370 8.903059 1.788917 1.786824 0.000000 C7H13O6P 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 0 211.04506099999992 AuxInfo=1/0/N:8;9;10;11;12;13;14;2;3;4;5;6;7;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nP0O0O0O0O0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7488,.2733,.4438;-.3434,-.2147,-.2175;-1.9197,1.6852,-.2561;-2.9056,-.602,-.1928;-1.7583,.2216,1.9268;3.8516,-.4259,-.0145;2.161,1.0236,-.3758;.3733,-1.3532,.0981;-.4171,-2.5917,.3482;1.7164,-1.3002,.1029;-.9947,2.7902,-.0086;-3.0493,-.7733,-1.6369;2.5374,-.1111,-.1241;4.7904,.6567,-.2104;-1.0835,-2.7847,-.4973;-1.0385,-2.4786,1.2419;.2459,-3.4435,.4909;2.2474,-2.2219,.2963;-.9725,3.0232,1.0565;-1.3924,3.6316,-.5705;-.0014,2.5231,-.3681;-2.1026,-1.0975,-2.0698;-3.3777,.1651,-2.0831;-3.8062,-1.5432,-1.7649;5.7745,.211,-.0843;4.629,1.438,.5337;4.6865,1.0712,-1.2141; 1.0275597 0.3590904 0.3052252 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= 394 RedAO= T EigKep= 3.20D-06 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 408 408 408 408 408 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1067.61923256662 -1067.61923256660 0.000000000016 -1067.61923257 2 1.064329039902e+03 -4.784573989698e+03 1.518252575449e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246385471 LenY= 4246218566 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. PT435.800S 2024-05-16T20:05:50.000 -77.22044 -19.18600 -19.17487 -19.17344 -19.17239 -19.12068 -19.11255 -10.31536 -10.27752 -10.22806 -10.22718 -10.21757 -10.18451 -10.17599 -6.70010 -4.86303 -4.86211 -4.86052 -1.12946 -1.11297 -1.07369 -1.05518 -1.02613 -0.99763 -0.82308 -0.75571 -0.73927 -0.71125 -0.70948 -0.65521 -0.59275 -0.56225 -0.53948 -0.53561 -0.50554 -0.50060 -0.48945 -0.48734 -0.47733 -0.47027 -0.45797 -0.45242 -0.44125 -0.43563 -0.42458 -0.40669 -0.40263 -0.39915 -0.38555 -0.37297 -0.36684 -0.35717 -0.35187 -0.33684 -0.33237 -0.32242 -0.31772 -0.29358 -0.26996 -0.05730 -0.00241 0.01353 0.01861 0.02207 0.03045 0.03467 0.04273 0.04716 0.05066 0.05568 0.05800 0.06113 0.06927 0.07222 0.07791 0.07977 0.08637 0.09077 0.09303 0.09962 0.10455 0.10632 0.11129 0.11757 0.12006 0.12380 0.12662 0.13375 0.13869 0.14263 0.15050 0.15665 0.16262 0.16601 0.17032 0.17280 0.17740 0.18367 0.18868 0.19157 0.19660 0.20008 0.20545 0.20960 0.21096 0.21889 0.22416 0.22910 0.23522 0.24301 0.25028 0.25452 0.25680 0.26014 0.26737 0.26924 0.27688 0.28562 0.29025 0.29102 0.29715 0.30180 0.30636 0.30835 0.31585 0.31633 0.32617 0.33329 0.33496 0.33998 0.34284 0.35532 0.36258 0.36744 0.37397 0.38328 0.38824 0.39446 0.40339 0.41749 0.43043 0.43644 0.44310 0.44706 0.45480 0.46129 0.47342 0.49691 0.50256 0.52419 0.53422 0.53976 0.54252 0.55821 0.56812 0.57114 0.58877 0.59186 0.60053 0.60586 0.61448 0.62930 0.64079 0.64815 0.65382 0.66932 0.67318 0.67451 0.67929 0.69324 0.69568 0.69994 0.72142 0.72593 0.73097 0.74324 0.76686 0.77427 0.78889 0.79541 0.81989 0.86002 0.89572 0.91153 0.92824 0.93941 0.95666 0.97115 0.98313 0.98607 1.00031 1.00437 1.01852 1.02725 1.04564 1.05346 1.05909 1.07758 1.08355 1.09872 1.10122 1.11814 1.12884 1.15624 1.16602 1.17208 1.18670 1.19932 1.21122 1.21451 1.22743 1.24907 1.25780 1.28782 1.29322 1.31227 1.33561 1.35005 1.37519 1.40086 1.40972 1.42970 1.44558 1.45070 1.46414 1.46903 1.48885 1.49341 1.53088 1.53924 1.54214 1.54981 1.55462 1.56571 1.58103 1.58258 1.59984 1.61004 1.61178 1.62310 1.63475 1.64725 1.66601 1.67396 1.69336 1.70269 1.70597 1.71615 1.72556 1.74066 1.74557 1.75714 1.76763 1.77925 1.80677 1.83051 1.83602 1.84532 1.85859 1.87439 1.88300 1.91950 1.92731 1.96991 1.99010 2.00124 2.01032 2.03553 2.05967 2.11794 2.14220 2.14545 2.15865 2.16593 2.18137 2.19155 2.21730 2.32003 2.36781 2.38207 2.43068 2.43688 2.44832 2.47219 2.47886 2.49294 2.49584 2.50133 2.51232 2.52182 2.52501 2.53284 2.54577 2.54897 2.57288 2.58912 2.58982 2.62325 2.64056 2.65759 2.67230 2.71036 2.73683 2.75446 2.76139 2.76937 2.79079 2.81473 2.82847 2.84781 2.85305 2.85660 2.86696 2.88112 2.90001 2.93161 2.94317 2.95848 2.97681 2.99286 3.00787 3.01786 3.03179 3.05309 3.06239 3.07809 3.08117 3.09615 3.10875 3.12459 3.14513 3.17265 3.20600 3.21217 3.33182 3.33811 3.35607 3.44711 3.47419 3.57469 3.59983 3.64530 3.67583 3.78415 3.78630 3.79282 3.80322 3.81269 3.81693 3.83545 3.85751 3.96629 3.99021 4.01001 4.07137 4.11581 4.22068 4.37553 4.97324 4.99344 4.99599 5.01305 5.03365 5.04542 5.05683 5.08820 5.12792 5.17666 5.24961 5.28917 5.33250 5.44376 5.45878 5.58784 5.69834 5.86068 7.30139 13.96006 13.97726 14.11201 23.68658 23.84997 23.90758 23.91042 23.91927 23.97387 24.18548 49.87724 49.88133 49.89126 49.91760 49.94265 50.01136 163.39476 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 P O O O O O O C C C C C C C H H H H H H H H H H H H H 0.574254 -0.200665 -0.297400 -0.223581 -0.312376 -0.198281 -0.442275 0.505484 -0.748275 -0.469419 -0.331317 -0.338856 0.151325 -0.205265 0.215154 0.223756 0.190391 0.183048 0.198798 0.190631 0.207685 0.203108 0.197408 0.191766 0.179420 0.177682 0.177798 -0.00000 1.5661 -2.3862 -5.1365 5.8763 -79.6363 -74.0148 -96.0387 3.0730 14.3535 2.0878 3.5936 9.2151 -12.8088 3.0730 14.3535 2.0878 80.5601 11.1985 -33.7832 -15.0734 11.1752 -42.0426 2.4250 -2.0024 2.4854 -5.6586 -2726.3019 -927.2262 -446.5294 148.0181 79.3153 -40.0434 -8.1546 61.6120 2.3212 -710.2342 -594.8862 -241.4720 22.2680 17.0458 20.2064 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON08 APULGAR 2024-05-16T00:00:00.000 0 Wavefunction Mevinphos_Z CONF10 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1067.6192326 RMSD=4.407e-09 Dipole=-0.421044,0.9593479,-2.0608994 Quadrupole=4.5210789,6.7839791,-11.3050581,2.5120415,-9.450018,-1.0706048 PG=C01 [X(C7H13O6P1)] 0 1.6793289423 -0.353216824 0.6459247484 0 0.34568004 0.1623200845 -0.1325030746 0 1.8870910831 -1.7644116439 -0.0454597359 0 2.9019890374 0.5050928691 0.1185321133 0 1.5599476987 -0.3090393104 2.1243720699 0 -3.84687172 0.4451969016 -0.2956725817 0 -2.1557433295 -1.0315742686 -0.5170803396 0 -0.376715917 1.3114631395 0.1266084401 0 0.4095313671 2.5348812069 0.4527667683 0 -1.7157726887 1.2817064876 0.0136140177 0 0.9255349585 -2.8544478645 0.1131665746 0 3.1744022958 0.6810412845 -1.3062847156 0 -2.5335632228 0.108175915 -0.2919728503 0 -4.7830132618 -0.6200112335 -0.5798053446 0 1.1505255362 2.7204933138 -0.3299511201 0 0.9483217265 2.4065719674 1.3966862391 0 -0.2490232953 3.3972894744 0.5424682836 0 -2.2460755882 2.2115658779 0.1657674774 0 0.8062580451 -3.0922637887 1.1707100078 0 1.3566637822 -3.6997352985 -0.4172887586 0 -0.0278650449 -2.568362476 -0.3301168824 0 2.2748458595 1.0236788138 -1.8182053602 0 3.5247785754 -0.2607414316 -1.7281532008 0 3.9524513843 1.438252624 -1.3626589856 0 -5.7667287351 -0.1579633499 -0.5373727487 0 -4.7004898847 -1.4077052043 0.1704383439 0 -4.5986608566 -1.031272689 -1.5733133617 Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C7H13O6P)] 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 0 211.04506099999992 AuxInfo=1/0/N:8;9;10;11;12;13;14;2;3;4;5;6;7;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nP0O0O0O0O0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6793,-.3532,.6459;.3457,.1623,-.1325;1.8871,-1.7644,-.0455;2.902,.5051,.1185;1.5599,-.309,2.1244;-3.8469,.4452,-.2957;-2.1557,-1.0316,-.5171;-.3767,1.3115,.1266;.4095,2.5349,.4528;-1.7158,1.2817,.0136;.9255,-2.8544,.1132;3.1744,.681,-1.3063;-2.5336,.1082,-.292;-4.783,-.62,-.5798;1.1505,2.7205,-.33;.9483,2.4066,1.3967;-.249,3.3973,.5425;-2.2461,2.2116,.1658;.8063,-3.0923,1.1707;1.3567,-3.6997,-.4173;-.0279,-2.5684,-.3301;2.2748,1.0237,-1.8182;3.5248,-.2607,-1.7282;3.9525,1.4383,-1.3627;-5.7667,-.158,-.5374;-4.7005,-1.4077,.1704;-4.5987,-1.0313,-1.5733; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Mevinphos_Z/gaussian/water/CONF #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 Mevinphos_Z CONF10 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 31 16 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 408 A 394 A 394 622 408 59 59 1134.3814617267 27 27 27 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 -0.0252560321 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.627989 0.000000 1.585134 2.468971 0.000000 1.584215 2.591376 2.491498 0.000000 1.483917 2.605784 2.633116 2.547014 0.000000 5.662417 4.205251 6.150066 6.761825 5.971531 0.000000 4.064545 2.798286 4.135697 5.324097 4.615808 2.256056 0.000000 2.695954 1.381855 3.823014 3.376419 3.219900 3.601489 3.011494 0.000000 3.160824 2.444517 4.573328 3.231733 3.493652 4.800407 4.498982 1.490408 0.000000 3.820930 2.350311 4.718363 4.683787 4.209052 2.310193 2.413810 1.344145 2.506037 0.000000 2.666120 3.081797 1.462167 3.897809 3.305530 5.816414 3.635155 4.364728 5.424616 4.908583 0.000000 2.667594 3.106204 3.037613 1.461256 3.918690 7.097552 5.653879 3.880858 3.765036 5.100661 4.424017 0.000000 4.340622 2.884164 4.807238 5.465463 4.771753 1.355867 1.221659 2.505015 3.886559 1.462648 4.572378 5.825622 0.000000 6.582967 5.207266 6.788628 7.798256 6.902350 1.446292 2.660050 4.862620 6.162960 3.657409 6.169314 8.095738 2.381833 0.000000 3.267975 2.689054 4.553881 2.859504 3.920382 5.491095 5.004442 2.127505 1.093696 3.225494 5.597048 3.034579 4.516432 6.813830 0.000000 2.952024 2.781773 4.512004 3.010999 2.877179 5.450225 5.011843 2.137308 1.094414 3.205559 5.415374 3.903709 4.500857 6.776055 1.766553 0.000000 4.218476 3.357720 5.617099 4.298070 4.417201 4.728831 4.936908 2.130708 1.088801 2.628066 6.375587 4.745075 4.090682 6.160785 1.782668 1.773371 0.000000 4.713540 3.317465 5.738997 5.423730 4.967434 2.428072 3.315479 2.075144 2.690567 1.081208 5.977154 5.821600 2.171733 3.874243 3.470107 3.428901 2.352884 0.000000 2.922333 3.535932 2.100110 4.294199 3.037080 6.026236 3.983532 4.677861 5.686615 5.179877 1.090496 5.097199 4.851460 6.357381 6.013206 5.505310 6.604741 6.201392 0.000000 3.526148 4.002332 2.040855 4.511731 4.242427 6.653723 4.412034 5.330341 6.365886 5.868586 1.087091 4.825525 5.445159 6.870717 6.424131 6.383121 7.339423 6.947170 1.787095 0.000000 2.962100 2.763189 2.096288 4.269831 3.694619 4.864929 2.631452 3.922160 5.181440 4.217845 1.089641 4.665409 3.666584 5.144886 5.418542 5.355816 6.033185 5.292832 1.795192 1.790118 0.000000 2.884860 2.702816 3.326624 2.100760 4.222693 6.334680 5.054415 3.300894 3.304610 4.398543 4.537698 1.090259 5.127215 7.351784 2.521542 3.742671 4.192460 5.077987 5.294464 5.011613 4.518810 0.000000 3.008402 3.582143 2.788279 2.093947 4.324910 7.542651 5.859113 4.597133 4.719818 5.733784 4.107778 1.089812 6.237164 8.394473 4.059533 4.849465 5.725250 6.557591 4.879680 4.271506 4.461042 1.794485 0.000000 3.522905 4.018717 4.032094 2.041613 4.575641 7.934359 6.642672 4.579922 4.129243 5.835015 5.455966 1.087156 6.707001 9.008754 3.249833 4.192425 5.011958 6.430850 6.069767 5.833589 5.741257 1.787108 1.789713 0.000000 7.542022 6.134170 7.836046 8.718745 7.796659 2.026838 3.715215 5.626040 6.810138 4.334337 7.244351 9.013267 3.253369 1.087651 7.495128 7.443744 6.652139 4.301636 7.398096 7.956211 6.227964 8.228228 9.368064 9.883899 0.000000 6.483835 5.293447 6.600763 7.839590 6.649662 2.092647 2.662685 5.107917 6.460342 4.020705 5.809346 8.279946 2.684640 1.090934 7.178217 6.925422 6.560635 4.373019 5.844874 6.502917 4.840569 7.649944 8.519109 9.237059 1.788775 0.000000 6.693126 5.286502 6.703492 7.841078 7.219623 2.092251 2.661480 5.118883 6.473364 4.022345 6.056808 7.963908 2.684177 1.090954 6.976736 7.169985 6.558052 4.367501 6.402382 6.627441 4.979996 7.178293 8.161370 8.903059 1.788917 1.786824 0.000000 C7H13O6P 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 0 211.04506099999992 AuxInfo=1/0/N:8;9;10;11;12;13;14;2;3;4;5;6;7;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nP0O0O0O0O0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7488,.2733,.4438;-.3434,-.2147,-.2175;-1.9197,1.6852,-.2561;-2.9056,-.602,-.1928;-1.7583,.2216,1.9268;3.8516,-.4259,-.0145;2.161,1.0236,-.3758;.3733,-1.3532,.0981;-.4171,-2.5917,.3482;1.7164,-1.3002,.1029;-.9947,2.7902,-.0086;-3.0493,-.7733,-1.6369;2.5374,-.1111,-.1241;4.7904,.6567,-.2104;-1.0835,-2.7847,-.4973;-1.0385,-2.4786,1.2419;.2459,-3.4435,.4909;2.2474,-2.2219,.2963;-.9725,3.0232,1.0565;-1.3924,3.6316,-.5705;-.0014,2.5231,-.3681;-2.1026,-1.0975,-2.0698;-3.3777,.1651,-2.0831;-3.8062,-1.5432,-1.7649;5.7745,.211,-.0843;4.629,1.438,.5337;4.6865,1.0712,-1.2141; 1.0275597 0.3590904 0.3052252 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= 394 RedAO= T EigKep= 3.20D-06 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 408 408 408 408 408 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1067.61923256662 -1067.61923256659 0.000000000032 -1067.61923257 2 1.064329039902e+03 -4.784573989698e+03 1.518252575449e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246385471 LenY= 4246218566 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 4.9862 248.65 0.0022 0.000 58 60 0.69517 -1067.43599206 2 Singlet-A 5.4112 229.13 0.5952 0.000 59 60 0.69366 3 Singlet-A 6.4747 191.49 0.0504 0.000 56 60 0.56497 57 60 -0.39863 4 Singlet-A 6.4759 191.46 0.0029 0.000 57 60 0.10609 59 61 0.68253 5 Singlet-A 6.4967 190.84 0.0325 0.000 56 60 0.38926 57 60 0.56152 6 Singlet-A 6.6438 186.62 0.0131 0.000 52 60 -0.11287 53 60 0.22513 55 60 0.62196 56 60 0.15167 7 Singlet-A 6.8651 180.60 0.0104 0.000 54 60 0.69866 8 Singlet-A 7.0379 176.17 0.0133 0.000 53 60 0.13681 59 62 0.65702 59 63 -0.13168 9 Singlet-A 7.0615 175.58 0.0004 0.000 49 60 0.10361 51 60 -0.10185 52 60 -0.13715 53 60 0.59438 55 60 -0.26986 59 62 -0.15148 10 Singlet-A 7.1825 172.62 0.0256 0.000 58 61 0.67054 58 62 -0.18947 PT9120.500S 2024-05-16T20:12:15.000 -77.22044 -19.18600 -19.17487 -19.17344 -19.17239 -19.12068 -19.11255 -10.31536 -10.27752 -10.22806 -10.22718 -10.21757 -10.18451 -10.17599 -6.70010 -4.86303 -4.86211 -4.86052 -1.12946 -1.11297 -1.07369 -1.05518 -1.02613 -0.99763 -0.82308 -0.75571 -0.73927 -0.71125 -0.70948 -0.65521 -0.59275 -0.56225 -0.53948 -0.53561 -0.50554 -0.50060 -0.48945 -0.48734 -0.47733 -0.47027 -0.45797 -0.45242 -0.44125 -0.43563 -0.42458 -0.40669 -0.40263 -0.39915 -0.38555 -0.37297 -0.36684 -0.35717 -0.35187 -0.33684 -0.33237 -0.32242 -0.31772 -0.29358 -0.26996 -0.05730 -0.00241 0.01353 0.01861 0.02207 0.03045 0.03467 0.04273 0.04716 0.05066 0.05568 0.05800 0.06113 0.06927 0.07222 0.07791 0.07977 0.08637 0.09077 0.09303 0.09962 0.10455 0.10632 0.11129 0.11757 0.12006 0.12380 0.12662 0.13375 0.13869 0.14263 0.15050 0.15665 0.16262 0.16601 0.17032 0.17280 0.17740 0.18367 0.18868 0.19157 0.19660 0.20008 0.20545 0.20960 0.21096 0.21889 0.22416 0.22910 0.23522 0.24301 0.25028 0.25452 0.25680 0.26014 0.26737 0.26924 0.27688 0.28562 0.29025 0.29102 0.29715 0.30180 0.30636 0.30835 0.31585 0.31633 0.32617 0.33329 0.33496 0.33998 0.34284 0.35532 0.36258 0.36744 0.37397 0.38328 0.38824 0.39446 0.40339 0.41749 0.43043 0.43644 0.44310 0.44706 0.45480 0.46129 0.47342 0.49691 0.50256 0.52419 0.53422 0.53976 0.54252 0.55821 0.56812 0.57114 0.58877 0.59186 0.60053 0.60586 0.61448 0.62930 0.64079 0.64815 0.65382 0.66932 0.67318 0.67451 0.67929 0.69324 0.69568 0.69994 0.72142 0.72593 0.73097 0.74324 0.76686 0.77427 0.78889 0.79541 0.81989 0.86002 0.89572 0.91153 0.92824 0.93941 0.95666 0.97115 0.98313 0.98607 1.00031 1.00437 1.01852 1.02725 1.04564 1.05346 1.05909 1.07758 1.08355 1.09872 1.10122 1.11814 1.12884 1.15624 1.16602 1.17208 1.18670 1.19932 1.21122 1.21451 1.22743 1.24907 1.25780 1.28782 1.29322 1.31227 1.33561 1.35005 1.37519 1.40086 1.40972 1.42970 1.44558 1.45070 1.46414 1.46903 1.48885 1.49341 1.53088 1.53924 1.54214 1.54981 1.55462 1.56571 1.58103 1.58258 1.59984 1.61004 1.61178 1.62310 1.63475 1.64725 1.66601 1.67396 1.69336 1.70269 1.70597 1.71615 1.72556 1.74066 1.74557 1.75714 1.76763 1.77925 1.80677 1.83051 1.83602 1.84532 1.85859 1.87439 1.88300 1.91950 1.92731 1.96991 1.99010 2.00124 2.01032 2.03553 2.05967 2.11794 2.14220 2.14545 2.15865 2.16593 2.18137 2.19155 2.21730 2.32003 2.36781 2.38207 2.43068 2.43688 2.44832 2.47219 2.47886 2.49294 2.49584 2.50133 2.51232 2.52182 2.52501 2.53284 2.54577 2.54897 2.57288 2.58912 2.58982 2.62325 2.64056 2.65759 2.67230 2.71036 2.73683 2.75446 2.76139 2.76937 2.79079 2.81473 2.82847 2.84781 2.85305 2.85660 2.86696 2.88112 2.90001 2.93161 2.94317 2.95848 2.97681 2.99286 3.00787 3.01786 3.03179 3.05309 3.06239 3.07809 3.08117 3.09615 3.10875 3.12459 3.14513 3.17265 3.20600 3.21217 3.33182 3.33811 3.35607 3.44711 3.47419 3.57469 3.59983 3.64530 3.67583 3.78415 3.78630 3.79282 3.80322 3.81269 3.81693 3.83545 3.85751 3.96629 3.99021 4.01001 4.07137 4.11581 4.22068 4.37553 4.97324 4.99344 4.99599 5.01305 5.03365 5.04542 5.05683 5.08820 5.12792 5.17666 5.24961 5.28917 5.33250 5.44376 5.45878 5.58784 5.69834 5.86068 7.30139 13.96006 13.97726 14.11201 23.68658 23.84997 23.90758 23.91042 23.91927 23.97387 24.18548 49.87724 49.88133 49.89126 49.91760 49.94265 50.01136 163.39476 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 P O O O O O O C C C C C C C H H H H H H H H H H H H H 0.574254 -0.200665 -0.297400 -0.223581 -0.312376 -0.198281 -0.442275 0.505484 -0.748275 -0.469419 -0.331317 -0.338856 0.151325 -0.205265 0.215154 0.223756 0.190391 0.183048 0.198798 0.190631 0.207685 0.203108 0.197408 0.191766 0.179420 0.177682 0.177798 -0.00000 1.5661 -2.3862 -5.1365 5.8763 -79.6363 -74.0148 -96.0387 3.0730 14.3535 2.0878 3.5936 9.2151 -12.8088 3.0730 14.3535 2.0878 80.5601 11.1985 -33.7832 -15.0734 11.1752 -42.0426 2.4250 -2.0024 2.4854 -5.6586 -2726.3019 -927.2262 -446.5294 148.0181 79.3153 -40.0434 -8.1546 61.6120 2.3212 -710.2342 -594.8862 -241.4720 22.2680 17.0458 20.2064 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON08 APULGAR 2024-05-16T00:00:00.000 0 Electronic spectrum Mevinphos_Z CONF10 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1067.6192326 RMSD=4.392e-09 PG=C01 [X(C7H13O6P1)] 0 1.6793289423 -0.353216824 0.6459247484 0 0.34568004 0.1623200845 -0.1325030746 0 1.8870910831 -1.7644116439 -0.0454597359 0 2.9019890374 0.5050928691 0.1185321133 0 1.5599476987 -0.3090393104 2.1243720699 0 -3.84687172 0.4451969016 -0.2956725817 0 -2.1557433295 -1.0315742686 -0.5170803396 0 -0.376715917 1.3114631395 0.1266084401 0 0.4095313671 2.5348812069 0.4527667683 0 -1.7157726887 1.2817064876 0.0136140177 0 0.9255349585 -2.8544478645 0.1131665746 0 3.1744022958 0.6810412845 -1.3062847156 0 -2.5335632228 0.108175915 -0.2919728503 0 -4.7830132618 -0.6200112335 -0.5798053446 0 1.1505255362 2.7204933138 -0.3299511201 0 0.9483217265 2.4065719674 1.3966862391 0 -0.2490232953 3.3972894744 0.5424682836 0 -2.2460755882 2.2115658779 0.1657674774 0 0.8062580451 -3.0922637887 1.1707100078 0 1.3566637822 -3.6997352985 -0.4172887586 0 -0.0278650449 -2.568362476 -0.3301168824 0 2.2748458595 1.0236788138 -1.8182053602 0 3.5247785754 -0.2607414316 -1.7281532008 0 3.9524513843 1.438252624 -1.3626589856 0 -5.7667287351 -0.1579633499 -0.5373727487 0 -4.7004898847 -1.4077052043 0.1704383439 0 -4.5986608566 -1.031272689 -1.5733133617 Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C7H13O6P)] 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 0 211.04506099999992 AuxInfo=1/0/N:8;9;10;11;12;13;14;2;3;4;5;6;7;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nP0O0O0O0O0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6793,-.3532,.6459;.3457,.1623,-.1325;1.8871,-1.7644,-.0455;2.902,.5051,.1185;1.5599,-.309,2.1244;-3.8469,.4452,-.2957;-2.1557,-1.0316,-.5171;-.3767,1.3115,.1266;.4095,2.5349,.4528;-1.7158,1.2817,.0136;.9255,-2.8544,.1132;3.1744,.681,-1.3063;-2.5336,.1082,-.292;-4.783,-.62,-.5798;1.1505,2.7205,-.33;.9483,2.4066,1.3967;-.249,3.3973,.5425;-2.2461,2.2116,.1658;.8063,-3.0923,1.1707;1.3567,-3.6997,-.4173;-.0279,-2.5684,-.3301;2.2748,1.0237,-1.8182;3.5248,-.2607,-1.7282;3.9525,1.4383,-1.3627;-5.7667,-.158,-.5374;-4.7005,-1.4077,.1704;-4.5987,-1.0313,-1.5733; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Mevinphos_Z/gaussian/water/CONF #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 Mevinphos_Z CONF10 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 31 16 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 755 A 671 A 671 969 755 59 59 1134.3814617267 27 27 27 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 -0.0252560321 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.627989 0.000000 1.585134 2.468971 0.000000 1.584215 2.591376 2.491498 0.000000 1.483917 2.605784 2.633116 2.547014 0.000000 5.662417 4.205251 6.150066 6.761825 5.971531 0.000000 4.064545 2.798286 4.135697 5.324097 4.615808 2.256056 0.000000 2.695954 1.381855 3.823014 3.376419 3.219900 3.601489 3.011494 0.000000 3.160824 2.444517 4.573328 3.231733 3.493652 4.800407 4.498982 1.490408 0.000000 3.820930 2.350311 4.718363 4.683787 4.209052 2.310193 2.413810 1.344145 2.506037 0.000000 2.666120 3.081797 1.462167 3.897809 3.305530 5.816414 3.635155 4.364728 5.424616 4.908583 0.000000 2.667594 3.106204 3.037613 1.461256 3.918690 7.097552 5.653879 3.880858 3.765036 5.100661 4.424017 0.000000 4.340622 2.884164 4.807238 5.465463 4.771753 1.355867 1.221659 2.505015 3.886559 1.462648 4.572378 5.825622 0.000000 6.582967 5.207266 6.788628 7.798256 6.902350 1.446292 2.660050 4.862620 6.162960 3.657409 6.169314 8.095738 2.381833 0.000000 3.267975 2.689054 4.553881 2.859504 3.920382 5.491095 5.004442 2.127505 1.093696 3.225494 5.597048 3.034579 4.516432 6.813830 0.000000 2.952024 2.781773 4.512004 3.010999 2.877179 5.450225 5.011843 2.137308 1.094414 3.205559 5.415374 3.903709 4.500857 6.776055 1.766553 0.000000 4.218476 3.357720 5.617099 4.298070 4.417201 4.728831 4.936908 2.130708 1.088801 2.628066 6.375587 4.745075 4.090682 6.160785 1.782668 1.773371 0.000000 4.713540 3.317465 5.738997 5.423730 4.967434 2.428072 3.315479 2.075144 2.690567 1.081208 5.977154 5.821600 2.171733 3.874243 3.470107 3.428901 2.352884 0.000000 2.922333 3.535932 2.100110 4.294199 3.037080 6.026236 3.983532 4.677861 5.686615 5.179877 1.090496 5.097199 4.851460 6.357381 6.013206 5.505310 6.604741 6.201392 0.000000 3.526148 4.002332 2.040855 4.511731 4.242427 6.653723 4.412034 5.330341 6.365886 5.868586 1.087091 4.825525 5.445159 6.870717 6.424131 6.383121 7.339423 6.947170 1.787095 0.000000 2.962100 2.763189 2.096288 4.269831 3.694619 4.864929 2.631452 3.922160 5.181440 4.217845 1.089641 4.665409 3.666584 5.144886 5.418542 5.355816 6.033185 5.292832 1.795192 1.790118 0.000000 2.884860 2.702816 3.326624 2.100760 4.222693 6.334680 5.054415 3.300894 3.304610 4.398543 4.537698 1.090259 5.127215 7.351784 2.521542 3.742671 4.192460 5.077987 5.294464 5.011613 4.518810 0.000000 3.008402 3.582143 2.788279 2.093947 4.324910 7.542651 5.859113 4.597133 4.719818 5.733784 4.107778 1.089812 6.237164 8.394473 4.059533 4.849465 5.725250 6.557591 4.879680 4.271506 4.461042 1.794485 0.000000 3.522905 4.018717 4.032094 2.041613 4.575641 7.934359 6.642672 4.579922 4.129243 5.835015 5.455966 1.087156 6.707001 9.008754 3.249833 4.192425 5.011958 6.430850 6.069767 5.833589 5.741257 1.787108 1.789713 0.000000 7.542022 6.134170 7.836046 8.718745 7.796659 2.026838 3.715215 5.626040 6.810138 4.334337 7.244351 9.013267 3.253369 1.087651 7.495128 7.443744 6.652139 4.301636 7.398096 7.956211 6.227964 8.228228 9.368064 9.883899 0.000000 6.483835 5.293447 6.600763 7.839590 6.649662 2.092647 2.662685 5.107917 6.460342 4.020705 5.809346 8.279946 2.684640 1.090934 7.178217 6.925422 6.560635 4.373019 5.844874 6.502917 4.840569 7.649944 8.519109 9.237059 1.788775 0.000000 6.693126 5.286502 6.703492 7.841078 7.219623 2.092251 2.661480 5.118883 6.473364 4.022345 6.056808 7.963908 2.684177 1.090954 6.976736 7.169985 6.558052 4.367501 6.402382 6.627441 4.979996 7.178293 8.161370 8.903059 1.788917 1.786824 0.000000 C7H13O6P 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 0 211.04506099999992 AuxInfo=1/0/N:8;9;10;11;12;13;14;2;3;4;5;6;7;1;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nP0O0O0O0O0O0O0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7488,.2733,.4438;-.3434,-.2147,-.2175;-1.9197,1.6852,-.2561;-2.9056,-.602,-.1928;-1.7583,.2216,1.9268;3.8516,-.4259,-.0145;2.161,1.0236,-.3758;.3733,-1.3532,.0981;-.4171,-2.5917,.3482;1.7164,-1.3002,.1029;-.9947,2.7902,-.0086;-3.0493,-.7733,-1.6369;2.5374,-.1111,-.1241;4.7904,.6567,-.2104;-1.0835,-2.7847,-.4973;-1.0385,-2.4786,1.2419;.2459,-3.4435,.4909;2.2474,-2.2219,.2963;-.9725,3.0232,1.0565;-1.3924,3.6316,-.5705;-.0014,2.5231,-.3681;-2.1026,-1.0975,-2.0698;-3.3777,.1651,-2.0831;-3.8062,-1.5432,-1.7649;5.7745,.211,-.0843;4.629,1.438,.5337;4.6865,1.0712,-1.2141; 1.0275597 0.3590904 0.3052252 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= 671 RedAO= T EigKep= 2.04D-06 NBF= 671 NBsUse= 671 1.00D-06 EigRej= -1.00D+00 NBFU= 671 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= 748 748 748 748 748 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1067.62300647964 -1067.70854978595 -0.085543306304 -1067.70823348203 0.000316303919 -1067.71019395622 -0.001960474189 -1067.71026030465 -0.000066348432 -1067.71026738961 -0.000007084954 -1067.71026841273 -0.000001023129 -1067.71026845652 -0.000000043782 -1067.71026846363 -0.000000007115 -1067.71026846385 -0.000000000218 -1067.71026846404 -0.000000000193 -1067.71026846 11 1.064015452860e+03 -4.784972549926e+03 1.518873686822e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245567607 LenY= 4244996827 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. PT7438.300S 2024-05-16T20:17:28.000 -77.20017 -19.18386 -19.17401 -19.17093 -19.17002 -19.11879 -19.10839 -10.31172 -10.27495 -10.22546 -10.22452 -10.21543 -10.18210 -10.17401 -6.67564 -4.83921 -4.83822 -4.83600 -1.12062 -1.10870 -1.06733 -1.04875 -1.02230 -0.98831 -0.81976 -0.75307 -0.73429 -0.70776 -0.70717 -0.65008 -0.59037 -0.55806 -0.53707 -0.53075 -0.50232 -0.49842 -0.48684 -0.48584 -0.47582 -0.46847 -0.45622 -0.45073 -0.43960 -0.43255 -0.42240 -0.40543 -0.40089 -0.39758 -0.38306 -0.37066 -0.36576 -0.35569 -0.35025 -0.33483 -0.33108 -0.32110 -0.31689 -0.29238 -0.26912 -0.05604 -0.00202 0.01330 0.01785 0.02084 0.03002 0.03393 0.04225 0.04602 0.04985 0.05436 0.05718 0.06032 0.06887 0.07106 0.07617 0.07974 0.08513 0.09039 0.09175 0.09798 0.10361 0.10585 0.11087 0.11715 0.11736 0.12208 0.12580 0.13116 0.13664 0.14030 0.14777 0.15358 0.15859 0.16308 0.16504 0.16851 0.17373 0.17967 0.18393 0.18547 0.19215 0.19428 0.20065 0.20502 0.20572 0.21246 0.21492 0.22004 0.22392 0.23194 0.24022 0.24213 0.24541 0.24988 0.25198 0.25848 0.26469 0.27354 0.27380 0.27582 0.28373 0.28742 0.29170 0.29860 0.30290 0.30440 0.30645 0.31151 0.31460 0.31503 0.32384 0.32896 0.33090 0.33304 0.34706 0.34825 0.35139 0.35703 0.35856 0.36459 0.37484 0.38672 0.39154 0.39748 0.39909 0.41380 0.41435 0.41803 0.42630 0.43280 0.44344 0.44536 0.45483 0.46236 0.47287 0.47668 0.48262 0.48366 0.49099 0.49299 0.50054 0.50575 0.51437 0.51519 0.52554 0.52845 0.53201 0.53952 0.54929 0.55832 0.56351 0.57776 0.58641 0.58778 0.59247 0.60496 0.61599 0.62015 0.63049 0.63584 0.63875 0.64547 0.65504 0.66235 0.66499 0.66634 0.67675 0.68384 0.68830 0.69249 0.70197 0.71406 0.72170 0.72834 0.73736 0.74297 0.75073 0.75474 0.76115 0.77012 0.77645 0.78256 0.79285 0.79979 0.80401 0.81228 0.81752 0.82882 0.83526 0.84609 0.85479 0.86017 0.87012 0.87873 0.88298 0.89119 0.90307 0.90517 0.91684 0.93588 0.93950 0.94550 0.95347 0.95999 0.96371 0.96979 0.97406 0.98348 0.98697 0.99629 1.00369 1.00818 1.01318 1.02707 1.03315 1.03484 1.04460 1.05142 1.05518 1.06394 1.07087 1.07386 1.08886 1.09055 1.10050 1.10333 1.11224 1.11875 1.12153 1.13249 1.13864 1.14232 1.14733 1.15388 1.16054 1.16482 1.16710 1.17947 1.19543 1.20055 1.20289 1.21111 1.21471 1.21848 1.22758 1.23018 1.24616 1.25331 1.26941 1.27604 1.27925 1.28527 1.29777 1.30158 1.30799 1.31262 1.32174 1.32263 1.33735 1.34077 1.34459 1.35269 1.35463 1.37057 1.37420 1.38314 1.38740 1.39549 1.40543 1.41032 1.41937 1.42475 1.43214 1.44929 1.45833 1.46514 1.46894 1.47637 1.48844 1.50493 1.52363 1.52525 1.53210 1.55246 1.57986 1.58975 1.59192 1.59594 1.61170 1.63586 1.67165 1.67355 1.69717 1.71119 1.72818 1.72987 1.74347 1.79221 1.79958 1.81293 1.81906 1.83979 1.85276 1.88066 1.89353 1.91534 1.92363 1.93473 1.93741 1.95315 1.95892 1.96455 1.97964 1.98906 1.99293 2.00261 2.01766 2.03495 2.03946 2.05069 2.05844 2.07604 2.08201 2.08921 2.09422 2.10253 2.10735 2.12147 2.15222 2.15997 2.18174 2.18819 2.19987 2.21704 2.22903 2.23281 2.26366 2.26851 2.28768 2.30235 2.33276 2.34072 2.37192 2.40012 2.40584 2.44922 2.48828 2.53063 2.55807 2.57952 2.62275 2.69219 2.70836 2.71217 2.73956 2.75584 2.76977 2.79209 2.79707 2.80336 2.81462 2.82202 2.83554 2.85312 2.86244 2.86607 2.87797 2.88974 2.91451 2.93257 2.94372 2.95395 2.95702 2.96695 2.98420 2.99228 3.00739 3.01651 3.02834 3.03928 3.04542 3.06067 3.06220 3.07378 3.09372 3.11392 3.12236 3.13950 3.21128 3.22619 3.24167 3.24691 3.28168 3.29687 3.29958 3.30514 3.31000 3.32005 3.33677 3.33928 3.35340 3.35906 3.37149 3.37749 3.40908 3.41729 3.43109 3.48235 3.50536 3.51098 3.52036 3.52829 3.53534 3.54393 3.54808 3.55839 3.56198 3.56826 3.58299 3.59349 3.60476 3.62131 3.62830 3.63552 3.65258 3.67520 3.67994 3.68635 3.69823 3.70024 3.71317 3.72004 3.75321 3.75882 3.77371 3.78437 3.78838 3.80057 3.83036 3.83313 3.85386 3.87670 3.88427 3.90160 3.91357 3.94132 4.01775 4.04951 4.06118 4.12104 4.13494 4.16121 4.17602 4.20532 4.21565 4.24667 4.24773 4.25634 4.25822 4.27010 4.28036 4.28758 4.30079 4.33773 4.34480 4.36982 4.38303 4.39870 4.40596 4.40732 4.42230 4.42670 4.44017 4.44855 4.45189 4.46882 4.47241 4.49044 4.49356 4.50342 4.52576 4.53495 4.55209 4.56237 4.57328 4.59096 4.64610 4.67215 4.68222 4.72451 4.75955 4.79709 4.85253 5.01749 5.03028 5.03740 5.04789 5.05377 5.05780 5.09155 5.09826 5.10093 5.11664 5.13710 5.13951 5.15198 5.17202 5.18329 5.18992 5.23027 5.24806 5.25009 5.27650 5.28632 5.30745 5.31277 5.33741 5.35205 5.35826 5.36672 5.40157 5.42456 5.45014 5.46427 5.48272 5.51408 5.52333 5.53197 5.55265 5.55744 5.57822 5.60911 5.63137 5.64260 5.64633 5.67126 5.71744 5.72997 5.73947 5.75690 5.75932 5.77991 5.78505 5.80798 5.82409 5.82530 5.82914 5.83896 5.85561 5.87660 5.91361 5.94871 5.96572 5.98015 5.99178 6.13578 6.21308 6.26543 6.30992 6.31929 6.34332 6.39689 6.45755 6.47454 6.56311 6.72669 6.95399 7.04419 7.09512 7.16197 7.26207 7.27059 7.27646 7.28301 7.33075 7.34089 7.34546 7.34665 7.36338 7.39233 7.44876 7.49817 7.57569 7.67629 7.70036 7.82577 7.90977 7.91806 7.92763 7.93547 7.93597 7.94282 7.97180 8.01570 8.03431 8.05960 8.12044 8.13014 8.18766 8.34250 8.47167 8.48041 8.50277 8.61882 14.15677 14.20328 14.21220 14.36059 14.36723 14.37249 14.37444 14.38312 14.39909 14.40155 14.40750 14.42597 14.43570 14.43987 14.46743 14.47901 14.49574 14.50640 14.51214 14.52999 14.57231 14.66245 14.67083 14.76353 14.81695 14.84539 14.87605 14.88625 14.92690 15.02140 15.06488 15.15247 15.19804 24.25513 24.26210 24.28752 24.34913 24.55044 25.08322 25.69967 50.12107 50.14507 50.15349 50.19676 50.21394 50.45704 164.62012 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 P O O O O O O C C C C C C C H H H H H H H H H H H H H 0.924606 -0.590269 -0.526283 -0.465472 -0.488616 -0.605754 -0.822875 0.950653 -0.603758 -0.725146 -0.163093 -0.157906 0.898662 -0.022458 0.216451 0.215598 0.161832 0.159399 0.184216 0.168250 0.239617 0.209199 0.181828 0.166422 0.159106 0.167501 0.168288 -0.00000 1.3947 -2.4480 -5.1477 5.8682 -78.5981 -73.9151 -95.5057 2.6391 14.2572 1.8587 4.0748 8.7578 -12.8327 2.6391 14.2572 1.8587 75.8919 11.0602 -32.4514 -16.1546 9.3354 -40.9154 2.2031 -1.8786 2.1355 -4.9828 -2711.4533 -931.6421 -444.7698 138.4585 78.7069 -41.1095 -8.2671 58.7503 1.9278 -706.8683 -594.0195 -241.5603 20.8748 17.0284 19.1494 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON08 APULGAR 2024-05-16T00:00:00.000 0 Single Point Mevinphos_Z CONF10 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1067.7102685 RMSD=4.911e-09 Dipole=-0.3530927,0.982491,-2.0592025 Quadrupole=4.8519749,6.453713,-11.3056879,2.1638289,-9.3466556,-0.932986 PG=C01 [X(C7H13O6P1)] 0 1.6793289423 -0.353216824 0.6459247484 0 0.34568004 0.1623200845 -0.1325030746 0 1.8870910831 -1.7644116439 -0.0454597359 0 2.9019890374 0.5050928691 0.1185321133 0 1.5599476987 -0.3090393104 2.1243720699 0 -3.84687172 0.4451969016 -0.2956725817 0 -2.1557433295 -1.0315742686 -0.5170803396 0 -0.376715917 1.3114631395 0.1266084401 0 0.4095313671 2.5348812069 0.4527667683 0 -1.7157726887 1.2817064876 0.0136140177 0 0.9255349585 -2.8544478645 0.1131665746 0 3.1744022958 0.6810412845 -1.3062847156 0 -2.5335632228 0.108175915 -0.2919728503 0 -4.7830132618 -0.6200112335 -0.5798053446 0 1.1505255362 2.7204933138 -0.3299511201 0 0.9483217265 2.4065719674 1.3966862391 0 -0.2490232953 3.3972894744 0.5424682836 0 -2.2460755882 2.2115658779 0.1657674774 0 0.8062580451 -3.0922637887 1.1707100078 0 1.3566637822 -3.6997352985 -0.4172887586 0 -0.0278650449 -2.568362476 -0.3301168824 0 2.2748458595 1.0236788138 -1.8182053602 0 3.5247785754 -0.2607414316 -1.7281532008 0 3.9524513843 1.438252624 -1.3626589856 0 -5.7667287351 -0.1579633499 -0.5373727487 0 -4.7004898847 -1.4077052043 0.1704383439 0 -4.5986608566 -1.031272689 -1.5733133617