Gaussian 16 GINC-DEPAZ07 APULGAR Optimization pyrazophos CONF267 gas EM64L-G16RevC.01 14-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 44 44 98 98 664 (5D, 7F) 6-311+G(d,p) 126 126 C1[X(C14H20N3O5PS)] C1[X(C14H20N3O5PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 353.2056609999998 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;8;9;10;3;4;5;6;7;2;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0P0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2904,.4913,2.0206;3.2706,-.0115,.1769;1.9247,.3479,-.6602;3.4191,-1.5584,-.1629;4.3582,.6489,-.7747;-5.1513,1.0656,-1.1946;-6.0418,-.3926,.2389;-1.3951,.0988,-.3153;-2.0701,-1.5101,1.2908;-.3095,.641,-.8716;-1.0985,-.8655,.6368;-3.6725,-.2331,.0511;-2.6589,.4134,-.6065;-3.3178,-1.2287,1.0304;.6813,.0151,-.2725;.276,-.9359,.6774;-4.3337,-2.0023,1.8102;-5.0758,.1126,-.2666;4.1935,-2.4441,.6564;4.688,2.0437,-.7107;-6.4537,1.4997,-1.5947;5.6809,-2.2073,.5255;6.1866,2.1991,-.8008;-6.2752,2.5783,-2.6367;-2.8,1.1752,-1.3585;.8728,-1.5644,1.3126;-4.9912,-2.5764,1.1592;-3.8081,-2.6812,2.4764;-4.9753,-1.3484,2.3988;3.9257,-3.4422,.3131;3.8771,-2.3451,1.6976;4.3155,2.4787,.2202;4.1863,2.542,-1.5417;-7.0189,.655,-1.9947;-7.001,1.8767,-.7279;6.0004,-2.2447,-.5151;6.2191,-2.9813,1.0732;5.9723,-1.2448,.9454;6.4449,3.258,-.8063;6.5815,1.7526,-1.7128;6.6807,1.738,.0538;-7.2522,2.931,-2.9663;-5.7294,3.4337,-2.2393;-5.743,2.2066,-3.512; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4595600/Gau-18770.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4595600/" chk=/home/apulgar/almacen/pesticidas/F2-F4/pyrazophos/gaussian/gas/CONF267/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pyrazophos CONF267 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 32 31 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 2 3 4 5 6 6 7 8 8 8 9 9 10 11 12 12 12 13 14 15 16 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 2 3 4 5 15 19 20 18 21 18 10 11 13 11 14 15 16 13 14 18 25 17 16 26 27 28 29 22 30 31 23 32 33 24 34 35 36 37 38 39 40 41 42 43 44 1.9111 1.6252 1.5908 1.5889 1.3444 1.4337 1.4347 1.3323 1.43 1.2016 1.3349 1.3872 1.3346 1.3368 1.3054 1.3162 1.3769 1.3703 1.4408 1.4797 1.0797 1.4961 1.4039 1.0745 1.0889 1.0867 1.0889 1.5117 1.089 1.0926 1.5093 1.093 1.0912 1.5103 1.0922 1.0922 1.0892 1.0902 1.0898 1.09 1.0895 1.0895 1.0897 1.0897 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 1 1 1 3 3 4 2 2 2 18 10 10 11 11 8 8 8 9 13 13 14 8 8 12 9 9 12 3 3 10 11 11 15 14 14 14 27 27 28 6 6 7 4 4 4 22 22 30 5 5 5 23 23 32 6 6 6 24 24 34 19 19 19 36 36 37 20 20 20 39 39 40 21 21 21 42 42 43 2 2 2 2 2 2 3 4 5 6 8 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 3 4 5 4 5 5 15 19 20 21 11 13 13 14 15 9 16 16 14 18 18 12 25 25 12 17 17 10 16 16 15 26 26 27 28 29 28 29 29 7 12 12 22 30 31 30 31 31 23 32 33 32 33 33 24 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 116.5731 117.4478 117.4719 100.506 99.5817 102.2595 124.239 121.9432 122.3257 117.6258 113.2383 125.6873 121.0745 119.5473 103.2553 121.0361 105.6167 133.3465 118.0418 119.2233 122.7348 118.9786 116.2419 124.7795 121.3216 115.6939 122.9845 116.5683 129.0394 114.3813 103.5081 126.9984 129.4803 111.7742 108.3135 111.8009 109.2115 106.4984 109.1929 123.2406 111.7398 125.0196 112.659 104.6642 109.3987 110.9919 110.686 108.1926 109.0078 110.2805 107.7123 110.3811 111.3523 108.0694 107.5899 109.8143 109.8188 111.1476 111.1213 107.3556 111.4665 109.3296 111.5955 108.1111 108.6592 107.5399 109.6062 111.5705 111.0901 107.9388 107.92 108.5931 109.4986 111.6067 111.6138 107.7735 107.7747 108.424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 21 21 18 18 18 11 13 10 10 13 13 10 10 11 11 14 14 11 11 8 8 8 8 9 9 14 14 18 18 13 13 18 18 13 13 14 14 9 9 9 12 12 12 3 3 10 10 4 4 4 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 3 3 3 4 4 4 5 5 5 15 15 19 19 19 20 20 20 18 18 21 21 21 10 10 11 11 11 11 13 13 13 13 11 11 14 14 15 15 16 16 16 16 13 13 13 13 14 14 14 14 18 18 18 18 17 17 17 17 17 17 16 16 16 16 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 15 15 15 19 19 19 20 20 20 10 16 22 30 31 23 32 33 7 12 24 34 35 15 15 9 16 9 16 12 25 12 25 8 16 12 17 3 16 15 26 15 26 8 25 8 25 9 17 9 17 6 7 6 7 27 28 29 27 28 29 11 26 11 26 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 -52.0006 76.0915 -179.412 -32.0494 -159.5668 98.1033 -43.0495 83.7559 -173.1874 164.1686 -17.1204 -71.7101 167.5919 51.8517 136.9704 15.6392 -102.0801 0.1791 -179.8341 179.6302 -59.2714 58.5611 0.1784 -179.8216 -179.9258 -0.1972 0.0742 179.8028 179.9664 -0.0738 -0.0336 179.9263 -0.0079 -179.6485 -0.0923 179.9185 178.807 -0.0938 0.1228 178.8972 179.803 -1.4226 -0.0625 179.9813 179.9346 -0.0216 0.1294 -179.8823 -179.8677 0.1207 -0.4588 179.5277 179.5382 -0.4753 -120.276 0.0852 120.44 59.735 -179.9038 -59.549 -178.7552 2.5131 -0.0209 -178.7527 -53.7863 -173.2534 67.9087 63.2151 -56.252 -175.0899 -176.6305 63.9024 -54.9355 177.0219 57.5234 -63.8047 -61.7081 178.7933 57.4652 58.3255 -61.173 177.4989 179.8632 -60.892 60.6123 59.6042 178.849 -59.6467 -59.8879 59.3569 -179.1388 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 688 A 664 A 1052 688 2427.9509912773 44 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= 664 RedAO= T EigKep= 1.06D-06 NBF= 664 NBsUse= 662 1.00D-06 EigRej= 5.53D-07 NBFU= 662 Berny optimization. local minimum Step number 45 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00159 0.00283 0.00434 0.00449 0.00551 0.00627 0.00638 0.00757 0.00839 0.01012 0.01334 0.01585 0.01756 0.01827 0.02081 0.02292 0.02300 0.02378 0.02516 0.02582 0.02853 0.03111 0.04665 0.05146 0.05252 0.05436 0.05488 0.05519 0.05671 0.05718 0.05729 0.05772 0.05861 0.05874 0.05918 0.06107 0.07351 0.07460 0.11071 0.11301 0.11640 0.12088 0.13480 0.13606 0.13799 0.13919 0.14904 0.15312 0.15585 0.15915 0.15979 0.15997 0.16000 0.16002 0.16006 0.16011 0.16029 0.16104 0.16154 0.16356 0.16520 0.19907 0.20860 0.21548 0.21706 0.22577 0.22898 0.23514 0.23745 0.23929 0.24587 0.24848 0.24990 0.25045 0.25158 0.25287 0.25470 0.26692 0.29746 0.31029 0.31295 0.31391 0.32443 0.33288 0.34245 0.34495 0.34541 0.34559 0.34635 0.34737 0.34807 0.34830 0.34849 0.34850 0.34857 0.34872 0.34885 0.34896 0.34922 0.34948 0.35030 0.35087 0.35539 0.36082 0.36277 0.36818 0.37280 0.40622 0.41288 0.44837 0.46070 0.46252 0.49145 0.49769 0.51448 0.52901 0.53641 0.54535 0.55768 0.55975 0.57697 0.59023 0.61906 0.65370 1.03893 -7.58831088e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3.65427 3.09707 3.02478 3.02225 2.57135 2.75411 2.75405 2.55617 2.74060 2.28689 2.56140 2.66275 2.53759 2.54197 2.49191 2.51200 2.61768 2.60445 2.73572 2.80754 2.04073 2.83900 2.65973 2.03073 2.06355 2.05772 2.06356 2.86715 2.05976 2.06535 2.85969 2.06608 2.06591 2.86164 2.06466 2.06463 2.06312 2.06685 2.06347 2.06620 2.06336 2.06364 2.06567 2.06411 2.06416 2.03007 2.05080 2.05881 1.75921 1.72801 1.78320 2.15054 2.14706 2.11283 2.03180 1.97226 2.19968 2.11123 2.08156 1.79391 2.11287 1.83876 2.33155 2.06806 2.07586 2.13927 2.07339 2.04098 2.16881 2.11925 2.02815 2.13579 2.04987 2.22755 2.00527 1.81455 2.23245 2.23614 1.93786 1.89519 1.93777 1.92285 1.84769 1.92254 2.14294 1.95121 2.18903 1.95283 1.80880 1.89327 1.94979 1.94967 1.90345 1.87253 1.89441 1.88737 1.95367 1.95197 1.90177 1.87117 1.89536 1.89505 1.95955 1.95939 1.88163 1.93199 1.90952 1.93762 1.89810 1.89705 1.88863 1.91381 1.93186 1.93062 1.89520 1.89468 1.89689 1.91433 1.93546 1.93561 1.89130 1.89121 1.89479 -0.88283 1.35512 -3.10716 -0.59358 -2.81798 1.68880 -0.93631 1.26839 3.06940 2.30896 -0.86824 -1.27911 2.90069 0.87946 3.05034 0.93612 -1.12460 0.00133 -3.14015 3.14038 -1.02179 1.01973 0.00574 -3.14006 3.13855 -0.00588 0.00092 3.13968 -3.13554 0.00383 0.00153 3.14091 -0.00217 -3.13999 0.00099 -3.13985 3.10696 -0.00354 0.00328 -3.12956 3.14151 0.00868 -0.00263 3.14136 3.14029 0.00110 0.00143 -3.14096 -3.14154 -0.00075 -0.01172 3.12999 3.13126 -0.01021 -2.11393 0.00261 2.11871 1.02843 -3.13822 -1.02212 -3.10664 0.02617 0.00011 3.13292 -0.95257 -3.04403 1.15592 1.06658 -1.02487 -3.10811 -3.07908 1.11265 -0.97059 3.13569 1.04516 -1.05839 -1.07104 3.12162 1.01806 1.06881 -1.02172 -3.12528 -3.14101 -1.05273 1.05391 1.06201 -3.13290 -1.02626 -1.06131 1.02697 3.13361 0.00000 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 0.00006 0.00002 -0.00005 -0.00004 -0.00007 -0.00006 -0.00010 -0.00009 -0.00010 -0.00006 -0.00005 -0.00006 -0.00001 0.00007 -0.00002 0.00005 0.00003 0.00003 0.00003 0.00002 0.00003 0.00003 0.00003 0.00003 0.00004 0.00003 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 0.00003 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -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 -0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 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0.00004 0.00003 0.00003 0.00004 0.00003 0.00004 0.00004 0.00007 0.00006 0.00006 0.00007 0.00006 0.00006 0.00007 0.00006 0.00006 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 3.65428 3.09708 3.02479 3.02225 2.57137 2.75412 2.75405 2.55616 2.74061 2.28689 2.56140 2.66275 2.53759 2.54198 2.49190 2.51198 2.61767 2.60444 2.73572 2.80755 2.04073 2.83900 2.65973 2.03073 2.06354 2.05772 2.06357 2.86715 2.05976 2.06535 2.85968 2.06608 2.06591 2.86164 2.06466 2.06462 2.06312 2.06686 2.06347 2.06620 2.06336 2.06365 2.06567 2.06411 2.06416 2.03008 2.05080 2.05880 1.75922 1.72801 1.78320 2.15051 2.14706 2.11286 2.03180 1.97226 2.19968 2.11124 2.08156 1.79391 2.11287 1.83876 2.33156 2.06806 2.07585 2.13927 2.07339 2.04097 2.16882 2.11925 2.02815 2.13578 2.04987 2.22755 2.00528 1.81455 2.23247 2.23613 1.93787 1.89519 1.93776 1.92285 1.84769 1.92253 2.14295 1.95121 2.18903 1.95283 1.80879 1.89326 1.94979 1.94966 1.90346 1.87253 1.89441 1.88737 1.95366 1.95197 1.90178 1.87117 1.89536 1.89505 1.95955 1.95939 1.88163 1.93200 1.90952 1.93762 1.89809 1.89706 1.88862 1.91381 1.93187 1.93061 1.89520 1.89468 1.89689 1.91433 1.93546 1.93561 1.89130 1.89121 1.89479 -0.88302 1.35493 -3.10735 -0.59339 -2.81780 1.68897 -0.93630 1.26840 3.06942 2.30879 -0.86842 -1.27911 2.90069 0.87946 3.05034 0.93612 -1.12460 0.00130 -3.14017 3.14037 -1.02180 1.01972 0.00575 -3.14009 3.13857 -0.00590 0.00098 3.13970 -3.13554 0.00383 0.00149 3.14086 -0.00219 -3.13996 0.00096 -3.13986 3.10696 -0.00353 0.00329 -3.12962 3.14148 0.00857 -0.00264 3.14136 3.14026 0.00107 0.00147 -3.14094 -3.14148 -0.00071 -0.01181 3.12990 3.13114 -0.01033 -2.11402 0.00253 2.11862 1.02835 -3.13828 -1.02220 -3.10665 0.02623 0.00010 3.13298 -0.95254 -3.04400 1.15596 1.06661 -1.02484 -3.10807 -3.07905 1.11269 -0.97054 3.13576 1.04523 -1.05833 -1.07097 3.12168 1.01812 1.06888 -1.02166 -3.12521 -3.14101 -1.05273 1.05391 1.06201 -3.13289 -1.02626 -1.06131 1.02697 3.13360 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.001771 0.000503 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.594231e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 2 3 4 5 6 6 7 8 8 8 9 9 10 11 12 12 12 13 14 15 16 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 2 3 4 5 15 19 20 18 21 18 10 11 13 11 14 15 16 13 14 18 25 17 16 26 27 28 29 22 30 31 23 32 33 24 34 35 36 37 38 39 40 41 42 43 44 1.9338 1.6389 1.6006 1.5993 1.3607 1.4574 1.4574 1.3527 1.4503 1.2102 1.3554 1.4091 1.3428 1.3452 1.3187 1.3293 1.3852 1.3782 1.4477 1.4857 1.0799 1.5023 1.4075 1.0746 1.092 1.0889 1.092 1.5172 1.09 1.0929 1.5133 1.0933 1.0932 1.5143 1.0926 1.0926 1.0918 1.0937 1.0919 1.0934 1.0919 1.092 1.0931 1.0923 1.0923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 1 1 1 3 3 4 2 2 2 18 10 10 11 11 8 8 8 9 13 13 14 8 8 12 9 9 12 3 3 10 11 11 15 14 14 14 27 27 28 6 6 7 4 4 4 22 22 30 5 5 5 23 23 32 6 6 6 24 24 34 19 19 19 36 36 37 20 20 20 39 39 40 21 21 21 42 42 43 2 2 2 2 2 2 3 4 5 6 8 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 3 4 5 4 5 5 15 19 20 21 11 13 13 14 15 9 16 16 14 18 18 12 25 25 12 17 17 10 16 16 15 26 26 27 28 29 28 29 29 7 12 12 22 30 31 30 31 31 23 32 33 32 33 33 24 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 116.3145 117.5021 117.9609 100.7955 99.0076 102.1697 123.2171 123.0176 121.0565 116.4137 113.0024 126.0324 120.9647 119.2645 102.7837 121.0587 105.3529 133.5881 118.4913 118.9378 122.5709 118.7966 116.9394 124.2639 121.424 116.2043 122.3717 117.4487 127.6294 114.8937 103.9662 127.9101 128.1216 111.0314 108.5862 111.0259 110.1709 105.8648 110.1533 122.7815 111.7962 125.4223 111.8888 103.6364 108.4761 111.7148 111.7077 109.0598 107.2881 108.5416 108.1383 111.9369 111.8397 108.9636 107.2101 108.5959 108.5785 112.2738 112.2647 107.8095 110.695 109.4073 111.0174 108.7529 108.6928 108.2104 109.653 110.6876 110.6161 108.5868 108.5573 108.6838 109.6828 110.8939 110.9023 108.3632 108.3586 108.5636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 21 21 18 18 18 11 13 10 10 13 13 10 10 11 11 14 14 11 11 8 8 8 8 9 9 14 14 18 18 13 13 18 18 13 13 14 14 9 9 9 12 12 12 3 3 10 10 4 4 4 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 6 6 6 34 34 34 35 35 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 3 3 3 4 4 4 5 5 5 15 15 19 19 19 20 20 20 18 18 21 21 21 10 10 11 11 11 11 13 13 13 13 11 11 14 14 15 15 16 16 16 16 13 13 13 13 14 14 14 14 18 18 18 18 17 17 17 17 17 17 16 16 16 16 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 15 15 15 19 19 19 20 20 20 10 16 22 30 31 23 32 33 7 12 24 34 35 15 15 9 16 9 16 12 25 12 25 8 16 12 17 3 16 15 26 15 26 8 25 8 25 9 17 9 17 6 7 6 7 27 28 29 27 28 29 11 26 11 26 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 -50.5823 77.6425 -178.0272 -34.0094 -161.4581 96.761 -53.6468 72.6735 175.8639 132.2939 -49.7468 -73.2878 166.1971 50.3896 174.7718 53.6357 -64.4348 0.076 -179.9176 179.9303 -58.5445 58.4259 0.3288 -179.9124 179.8254 -0.3371 0.0529 179.8904 -179.6531 0.2196 0.0879 179.9607 -0.1243 -179.908 0.0565 -179.9002 178.0156 -0.2028 0.1877 -179.3106 179.9955 0.4972 -0.1508 179.9865 179.9255 0.0628 0.0819 -179.964 -179.9972 -0.0432 -0.6713 179.3353 179.4082 -0.5852 -121.1192 0.1495 121.3929 58.9245 -179.8068 -58.5634 -177.9972 1.4997 0.0064 179.5033 -54.5784 -174.41 66.2295 61.1108 -58.7209 -178.0814 -176.4183 63.7501 -55.6104 179.6618 59.8835 -60.6414 -61.3661 178.8556 58.3307 61.2381 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0441657154 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 353.2056609999998 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5.301641 11.296003 10.237801 11.269171 2.527519 3.076992 5.048302 5.421832 13.733421 13.709261 0.000000 4.754723 4.329145 5.754962 3.397881 4.498124 12.354417 12.651441 8.409726 8.515302 7.778204 7.715740 10.396270 9.730085 9.790443 6.511909 6.392592 10.739242 11.864067 2.145003 5.720938 13.793143 1.093732 6.075644 14.268131 10.305014 5.637797 11.538828 10.270005 11.300628 2.494233 2.527737 5.811418 6.552797 14.291662 14.093931 1.776501 0.000000 3.500729 3.093024 4.656616 2.787438 2.999128 11.497818 12.081185 7.605300 8.181376 6.769826 7.182644 9.750560 8.905174 9.376606 5.618124 5.855588 10.501481 11.180465 2.163953 4.060709 12.915079 1.091940 4.474920 13.232690 9.329941 5.358761 11.301686 10.203791 11.019050 3.077909 2.500261 4.068724 4.965103 13.490977 13.251135 1.774376 1.770601 0.000000 5.525776 4.774117 5.138813 5.830548 3.349244 11.179225 12.655153 8.100230 9.937953 6.758998 8.600674 10.366644 9.064529 10.734331 6.408081 7.605976 12.196675 11.489363 6.639544 2.144405 12.376625 6.153492 1.093386 12.070407 8.865478 7.856967 12.763558 12.365529 12.692583 7.503230 7.070690 2.515862 2.513578 13.023834 12.961953 5.903681 7.080306 5.432989 0.000000 5.504537 4.202673 4.478051 4.865502 2.644263 11.031368 12.325587 7.665572 9.296670 6.374219 7.985951 9.980860 8.744340 10.195957 5.811210 6.880762 11.617475 11.199322 5.739611 2.156310 12.304596 5.281251 1.091884 12.148124 8.688182 7.001263 12.128260 11.694137 12.240662 6.434060 6.398179 3.076979 2.511473 12.834881 12.948972 4.789138 6.257967 4.830898 1.774476 0.000000 4.958684 4.153522 4.994019 4.885138 2.649434 11.742198 12.964369 8.267787 9.767873 7.006874 8.481449 10.597575 9.396231 10.729411 6.334054 7.305344 12.120863 11.856536 5.396422 2.155527 13.038381 4.640345 1.092034 12.921109 9.397087 7.315577 12.759980 12.134272 12.653244 6.259694 5.892831 2.510681 3.075584 13.662477 13.567118 4.365990 5.482011 3.909239 1.774268 1.774455 0.000000 11.215301 11.274153 9.939577 12.146445 12.080098 3.342690 4.780887 7.086028 8.106380 7.689026 8.149475 5.693880 5.795245 7.025481 8.961107 9.293038 7.476571 4.496796 13.312095 11.824474 2.145483 14.470679 13.040153 1.093107 5.094171 10.308093 7.225536 8.562547 7.211967 13.613792 13.084659 11.827976 10.891534 2.518366 2.517969 14.746307 15.354458 14.313501 13.046209 13.165321 13.946920 0.000000 9.590369 9.766473 8.522190 10.745916 10.571089 2.646334 4.568635 5.844280 7.144964 6.317313 7.002453 4.816714 4.641309 6.217109 7.603461 8.046014 6.930704 3.929522 11.891053 10.268763 2.160100 12.995682 11.521259 1.092280 3.833613 9.083923 6.921472 7.975704 6.680228 12.280891 11.625035 10.195751 9.374621 3.082205 2.523534 13.315857 13.879074 12.768743 11.518812 11.731150 12.394393 1.772078 0.000000 10.102562 9.938317 8.511959 10.791772 10.645983 2.647018 4.569486 5.843022 7.150543 6.314693 7.005455 4.818731 4.638178 6.222895 7.602527 8.048010 6.939654 3.930759 12.036413 10.399273 2.160224 13.152462 11.559610 1.092306 3.824341 9.085481 6.703507 7.986365 6.916419 12.330509 11.917448 10.511387 9.425573 2.523568 3.082209 13.341579 14.081457 13.019312 11.589337 11.605184 12.499841 1.772047 1.773662 0.000000 C14H20N3O5PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 353.2056609999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;8;9;10;3;4;5;6;7;2;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0P0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0573,.0676,2.0604;3.2703,.1266,.1393;1.9598,.6015,-.7227;3.6396,-1.2411,-.6058;4.3486,1.1415,-.4648;-5.1737,1.1966,.0924;-5.9726,-.9074,.1379;-1.364,.0624,-.3367;-1.9273,-2.2682,-.2948;-.3022,.8988,-.4382;-1,-1.2979,-.385;-3.6122,-.5509,-.1013;-2.6483,.4295,-.1982;-3.1961,-1.9363,-.1567;.7224,.0603,-.557;.3773,-1.304,-.5333;-4.1726,-3.0739,-.0604;-5.0338,-.1483,.0538;4.4839,-2.2679,-.0084;4.3235,2.5575,-.121;-6.5251,1.7006,.2438;5.9431,-1.8535,.0216;5.5426,3.195,-.7514;-6.4399,3.2123,.2634;-2.8537,1.4892,-.1682;1.0284,-2.1546,-.6194;-4.9165,-3.0204,-.858;-3.6213,-4.0109,-.1234;-4.7342,-3.0301,.875;4.3242,-3.136,-.6479;4.1055,-2.488,.9931;4.3309,2.651,.9683;3.3949,2.9853,-.5079;-7.1301,1.3306,-.5874;-6.9453,1.2976,1.1683;6.2863,-1.5771,-.9773;6.5505,-2.688,.3837;6.0955,-1.0047,.6914;5.5589,4.2639,-.5217;5.5246,3.0724,-1.8362;6.4574,2.7421,-.3633;-7.4411,3.6361,.3772;-5.8237,3.557,1.0968;-6.0099,3.5906,-.6667; 0.4236140 0.0811815 0.0718393 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= 663 663 663 663 663 MxSgAt= 44 MxSgA2= 44. 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= 664 RedAO= T EigKep= 1.24D-06 NBF= 664 NBsUse= 662 1.00D-06 EigRej= 6.11D-07 NBFU= 662 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= 666 666 666 666 666 MxSgAt= 44 MxSgA2= 44. 1 1.95042353e-01 7.98864069e-01 -4.37004916e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 16 15 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000184239 0.004042811 0.014194493 0.000549895 -0.000302231 -0.005702931 0.006677105 0.004414137 -0.005419558 -0.004697497 0.000503327 -0.005090718 0.002100248 -0.006116448 -0.002656332 0.006314710 0.009165933 -0.008921078 -0.013818250 -0.006495403 0.006572571 -0.008746525 0.002742657 -0.002562959 0.007374188 -0.007265265 0.007120192 0.002643807 0.012958636 -0.012750818 0.001694025 -0.006263967 0.005920661 -0.002011583 -0.000672205 0.000736175 -0.004037475 0.005878516 -0.005782665 -0.009164526 -0.000236097 0.000411478 0.002889633 -0.006289644 0.004948954 0.005650477 -0.004367655 0.004127926 -0.001978901 -0.003035144 0.003054844 0.009493225 -0.004366575 0.004038782 0.004628709 -0.009942950 0.005677417 0.001517643 0.011966609 -0.000475086 -0.009721436 0.003640035 -0.003395662 0.004206547 0.000446880 0.000129703 0.003328769 0.000337538 -0.000166202 -0.000249554 0.002382341 -0.002313845 -0.001143196 0.000071966 -0.000100165 0.000183361 0.000222312 -0.000612336 -0.001824131 0.000412480 -0.001986449 0.001421219 -0.000948526 0.000923642 -0.001795106 0.002033265 -0.000371654 -0.001108381 -0.000472545 -0.001307226 -0.001170717 0.000744309 0.000457186 -0.000630668 -0.001137079 0.000646278 -0.001204250 -0.000639029 -0.001537975 0.000975934 -0.002102242 0.000852299 0.000990736 -0.000976582 0.002060262 -0.000567099 0.000269846 -0.002117451 0.000870571 -0.001956125 0.001462817 -0.000342185 0.001748508 0.000154837 0.000236446 0.002646159 -0.000054304 -0.000315874 -0.001510783 -0.001708685 0.000121750 -0.001506745 0.001547142 -0.002425965 0.000644317 -0.000589590 0.001472161 0.000791074 0.001464777 0.001427921 -0.001460416 -0.000878745 0.014194493 0.004435344 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1825.92134369345 -1825.92134464516 -0.000000951705 -1825.92134464798 -0.000000002821 -1825.92134465506 -0.000000007077 -1825.92134465584 -0.000000000789 -1825.92134465588 -0.000000000036 -1825.92134465598 -0.000000000095 -1825.92134465590 0.000000000076 -1825.92134466 8 1.820567080573e+03 -9.121725067028e+03 3.062400129475e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245762028 LenY= 4245287996 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) PT379515.200S 2022-12-15T02:35:27.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S P O O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.131939 -0.097507 -0.030072 -0.071033 0.003006 -0.122367 -0.248175 0.220726 0.008729 -0.345328 -0.095093 1.789015 0.086702 -0.612620 -0.154168 -0.043379 -0.301243 -1.287523 -0.189542 -0.189083 0.057515 -0.455187 -0.497956 -0.549470 0.171099 0.163317 0.164617 0.158617 0.164363 0.164864 0.190389 0.200977 0.176951 0.160509 0.160524 0.160256 0.144170 0.179488 0.146356 0.152551 0.151195 0.149593 0.148232 0.147925 -0.00000 -88.81262 -77.21217 -19.18279 -19.17923 -19.16749 -19.16473 -19.12349 -14.43402 -14.34681 -14.33068 -10.32064 -10.28079 -10.26174 -10.26086 -10.25001 -10.24502 -10.24174 -10.24157 -10.21728 -10.18094 -10.17991 -10.17554 -10.17489 -10.16787 -7.90055 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2.64791 2.65288 2.65671 2.66147 2.67621 2.68510 2.69017 2.70160 2.75439 2.76761 2.77080 2.77917 2.78192 2.78859 2.79445 2.81835 2.82379 2.83337 2.83997 2.84781 2.85678 2.86608 2.87300 2.87570 2.88105 2.90377 2.90421 2.91264 2.92339 2.93157 2.94057 2.96447 2.98025 2.98769 2.99151 3.00881 3.02746 3.04507 3.04733 3.07388 3.08116 3.09040 3.09768 3.10663 3.14932 3.17372 3.20015 3.20092 3.21776 3.24454 3.26821 3.27641 3.29373 3.29978 3.31824 3.36501 3.37186 3.39163 3.42747 3.45115 3.46397 3.51643 3.59378 3.64104 3.67304 3.72666 3.77271 3.78150 3.78981 3.79647 3.79866 3.80213 3.80391 3.80588 3.80639 3.80743 3.80975 3.82755 3.87912 3.89182 3.95144 3.96721 3.98611 3.98723 4.00891 4.05392 4.07025 4.12177 4.17191 4.20976 4.21726 4.22943 4.25445 4.33851 4.37424 4.47084 4.61100 4.97308 5.03503 5.04632 5.05409 5.05781 5.07813 5.11074 5.14376 5.17376 5.25808 5.33600 5.37018 5.39660 5.45944 5.51396 5.67685 5.74441 5.87957 7.23757 8.00796 13.97213 13.99119 14.03917 17.37965 17.39480 17.50603 23.70112 23.80457 23.83549 23.84769 23.85034 23.86661 23.89425 23.92235 23.96121 23.96567 23.96612 23.99143 24.06863 24.14792 35.53788 35.58371 35.71058 49.89242 49.90121 49.90389 49.94238 50.04087 163.35465 189.21071 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S P O O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.085175 -0.030346 -0.072739 -0.072556 -0.041020 -0.129047 -0.245486 0.148154 0.017148 -0.250490 -0.058189 1.765715 0.010415 -0.626049 -0.329482 0.082447 -0.368209 -1.144350 -0.096292 -0.272854 0.066551 -0.512748 -0.467099 -0.552019 0.174150 0.143204 0.166308 0.159835 0.166083 0.161451 0.192027 0.199360 0.190029 0.161593 0.161791 0.159061 0.145870 0.181298 0.149052 0.153732 0.150266 0.150837 0.149364 0.148410 -0.00000 1.40122799e-01 7.09601084e-01 -3.47203996e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3562 1.8036 -0.8825 2.0393 -130.4571 -145.5469 -163.2334 -14.8046 -3.5419 0.1027 15.9553 0.8656 -16.8209 -14.8046 -3.5419 0.1027 55.4435 27.6399 -12.2255 39.0862 96.5891 -8.6734 -25.4777 3.6806 -1.2640 -6.0449 -14908.5624 -2863.2384 -675.7859 -756.5270 -69.1005 -19.8091 -4.8774 -65.9632 -6.6541 -2673.4888 -2772.0382 -612.8437 16.4434 -27.1160 -4.1420 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1825.9213447 6.392E-9 1.672E-6 10.1260754,-1.8013732,-8.3247022,-10.8408493,4.8767389,-6.9287456 C01 [X(C14H20N3O5P1S1)] 0.2174688 0.4196663 -0.6483103 0.000000196 0.000001856 0.000001726 0.000002251 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AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;8;9;10;3;4;5;6;7;2;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0P0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9572,.9656,1.9812;3.2726,.0107,.3295;2.0531,.0302,-.7652;3.5623,-1.5604,.4277;4.4627,.5147,-.6125;-5.0365,1.29,-1.0008;-6.0124,-.4464,.0477;-1.3199,-.0768,-.4507;-2.0804,-2.0195,.7317;-.1871,.536,-.8734;-1.0706,-1.2804,.2382;-3.621,-.3748,-.1323;-2.5737,.3677,-.6336;-3.3218,-1.606,.568;.7674,-.289,-.4546;.3069,-1.426,.2355;-4.395,-2.4826,1.1483;-5.0095,.115,-.3313;4.2846,-2.1668,1.5389;4.5404,1.9034,-1.0479;-6.3462,1.8613,-1.2488;5.7703,-1.8647,1.4798;5.8399,2.0649,-1.8063;-6.1341,3.1587,-2.0005;-2.6898,1.2978,-1.1699;.887,-2.2271,.6557;-5.0898,-2.8158,.3746;-3.9227,-3.3408,1.6237;-4.9981,-1.9345,1.8751;4.0848,-3.2322,1.4243;3.838,-1.8184,2.4736;4.4998,2.5473,-.1652;3.6725,2.1111,-1.6793;-6.937,1.1426,-1.8217;-6.846,2.0156,-.2896;6.1864,-2.162,.5153;6.2853,-2.4178,2.2705;5.9596,-.7998,1.6294;5.9351,3.0961,-2.1573;5.8672,1.399,-2.6711;6.6919,1.837,-1.1622;-7.1002,3.6257,-2.2087;-5.5344,3.8564,-1.4118;-5.6264,2.9799,-2.951; Optimization pyrazophos CONF267 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 32 31 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/F2-F4/pyrazophos/gaussian/gas/CONF267/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 2 3 4 5 6 6 7 8 8 8 9 9 10 11 12 12 12 13 14 15 16 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 2 3 4 5 15 19 20 18 21 18 10 11 13 11 14 15 16 13 14 18 25 17 16 26 27 28 29 22 30 31 23 32 33 24 34 35 36 37 38 39 40 41 42 43 44 1.9338 1.6389 1.6006 1.5993 1.3607 1.4574 1.4574 1.3527 1.4503 1.2102 1.3554 1.4091 1.3428 1.3452 1.3187 1.3293 1.3852 1.3782 1.4477 1.4857 1.0799 1.5023 1.4075 1.0746 1.092 1.0889 1.092 1.5172 1.09 1.0929 1.5133 1.0933 1.0932 1.5143 1.0926 1.0926 1.0918 1.0937 1.0919 1.0934 1.0919 1.092 1.0931 1.0923 1.0923 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 1 1 1 3 3 4 2 2 2 18 10 10 11 11 8 8 8 9 13 13 14 8 8 12 9 9 12 3 3 10 11 11 15 14 14 14 27 27 28 6 6 7 4 4 4 22 22 30 5 5 5 23 23 32 6 6 6 24 24 34 19 19 19 36 36 37 20 20 20 39 39 40 21 21 21 42 42 43 2 2 2 2 2 2 3 4 5 6 8 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 3 4 5 4 5 5 15 19 20 21 11 13 13 14 15 9 16 16 14 18 18 12 25 25 12 17 17 10 16 16 15 26 26 27 28 29 28 29 29 7 12 12 22 30 31 30 31 31 23 32 33 32 33 33 24 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 116.3145 117.5021 117.9609 100.7955 99.0076 102.1697 123.2171 123.0176 121.0565 116.4137 113.0024 126.0324 120.9647 119.2645 102.7837 121.0587 105.3529 133.5881 118.4913 118.9378 122.5709 118.7966 116.9394 124.2639 121.424 116.2043 122.3717 117.4487 127.6294 114.8937 103.9662 127.9101 128.1216 111.0314 108.5862 111.0259 110.1709 105.8648 110.1533 122.7815 111.7962 125.4223 111.8888 103.6364 108.4761 111.7148 111.7077 109.0598 107.2881 108.5416 108.1383 111.9369 111.8397 108.9636 107.2101 108.5959 108.5785 112.2738 112.2647 107.8095 110.695 109.4073 111.0174 108.7529 108.6928 108.2104 109.653 110.6876 110.6161 108.5868 108.5573 108.6838 109.6828 110.8939 110.9023 108.3632 108.3586 108.5636 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 21 21 18 18 18 11 13 10 10 13 13 10 10 11 11 14 14 11 11 8 8 8 8 9 9 14 14 18 18 13 13 18 18 13 13 14 14 9 9 9 12 12 12 3 3 10 10 4 4 4 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 3 3 3 4 4 4 5 5 5 15 15 19 19 19 20 20 20 18 18 21 21 21 10 10 11 11 11 11 13 13 13 13 11 11 14 14 15 15 16 16 16 16 13 13 13 13 14 14 14 14 18 18 18 18 17 17 17 17 17 17 16 16 16 16 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 15 15 15 19 19 19 20 20 20 10 16 22 30 31 23 32 33 7 12 24 34 35 15 15 9 16 9 16 12 25 12 25 8 16 12 17 3 16 15 26 15 26 8 25 8 25 9 17 9 17 6 7 6 7 27 28 29 27 28 29 11 26 11 26 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 -50.5823 77.6425 -178.0272 -34.0094 -161.4581 96.761 -53.6468 72.6735 175.8639 132.2939 -49.7468 -73.2878 166.1971 50.3896 174.7718 53.6357 -64.4348 0.076 -179.9176 179.9303 -58.5445 58.4259 0.3288 -179.9124 179.8254 -0.3371 0.0529 179.8904 -179.6531 0.2196 0.0879 179.9607 -0.1243 -179.908 0.0565 -179.9002 178.0156 -0.2028 0.1877 -179.3106 179.9955 0.4972 -0.1508 179.9865 179.9255 0.0628 0.0819 -179.964 -179.9972 -0.0432 -0.6713 179.3353 179.4082 -0.5852 -121.1192 0.1495 121.3929 58.9245 -179.8068 -58.5634 -177.9972 1.4997 0.0064 179.5033 -54.5784 -174.41 66.2295 61.1108 -58.7209 -178.0814 -176.4183 63.7501 -55.6104 179.6618 59.8835 -60.6414 -61.3661 178.8556 58.3307 61.2381 -58.5402 -179.0651 -179.9665 -60.3169 60.3844 60.8487 -179.5017 -58.8004 -60.8084 58.8412 179.5425 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00118 0.00127 0.00148 0.00255 0.00260 0.00275 0.00299 0.00337 0.00380 0.00443 0.00488 0.00706 0.01016 0.01138 0.01402 0.01617 0.01754 0.01825 0.02192 0.02417 0.02880 0.02991 0.03984 0.04353 0.04360 0.04372 0.04444 0.04483 0.04493 0.04527 0.04567 0.04649 0.04675 0.05560 0.05562 0.06000 0.06144 0.06235 0.07089 0.08951 0.09516 0.09619 0.09660 0.11168 0.11464 0.12144 0.12242 0.12389 0.12418 0.12450 0.12476 0.12483 0.12559 0.13314 0.13429 0.13495 0.13657 0.14344 0.14507 0.14764 0.14806 0.16429 0.16575 0.16667 0.16796 0.17516 0.17704 0.17994 0.19515 0.20463 0.20678 0.21377 0.21705 0.22182 0.23074 0.23590 0.24011 0.24392 0.24617 0.24862 0.26533 0.28023 0.28372 0.28750 0.30088 0.30202 0.30594 0.31091 0.31513 0.32068 0.32476 0.32905 0.33022 0.33311 0.33537 0.33552 0.33572 0.33587 0.33588 0.33632 0.33706 0.34037 0.34290 0.34312 0.34360 0.34610 0.34749 0.34791 0.35001 0.35361 0.36506 0.37130 0.38070 0.38428 0.39289 0.41104 0.42471 0.44245 0.44870 0.46185 0.47182 0.50608 0.55100 0.56208 0.58263 0.84318 Angle between quadratic step and forces= 66.41 degrees. 1 2 0.00077840 0.00000017 0.00000007 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3.65427 3.09707 3.02478 3.02225 2.57135 2.75411 2.75405 2.55617 2.74060 2.28689 2.56140 2.66275 2.53759 2.54197 2.49191 2.51200 2.61768 2.60445 2.73572 2.80754 2.04073 2.83900 2.65973 2.03073 2.06355 2.05772 2.06356 2.86715 2.05976 2.06535 2.85969 2.06608 2.06591 2.86164 2.06466 2.06463 2.06312 2.06685 2.06347 2.06620 2.06336 2.06364 2.06567 2.06411 2.06416 2.03007 2.05080 2.05881 1.75921 1.72801 1.78320 2.15054 2.14706 2.11283 2.03180 1.97226 2.19968 2.11123 2.08156 1.79391 2.11287 1.83876 2.33155 2.06806 2.07586 2.13927 2.07339 2.04098 2.16881 2.11925 2.02815 2.13579 2.04987 2.22755 2.00527 1.81455 2.23245 2.23614 1.93786 1.89519 1.93777 1.92285 1.84769 1.92254 2.14294 1.95121 2.18903 1.95283 1.80880 1.89327 1.94979 1.94967 1.90345 1.87253 1.89441 1.88737 1.95367 1.95197 1.90177 1.87117 1.89536 1.89505 1.95955 1.95939 1.88163 1.93199 1.90952 1.93762 1.89810 1.89705 1.88863 1.91381 1.93186 1.93062 1.89520 1.89468 1.89689 1.91433 1.93546 1.93561 1.89130 1.89121 1.89479 -0.88283 1.35512 -3.10716 -0.59358 -2.81798 1.68880 -0.93631 1.26839 3.06940 2.30896 -0.86824 -1.27911 2.90069 0.87946 3.05034 0.93612 -1.12460 0.00133 -3.14015 3.14038 -1.02179 1.01973 0.00574 -3.14006 3.13855 -0.00588 0.00092 3.13968 -3.13554 0.00383 0.00153 3.14091 -0.00217 -3.13999 0.00099 -3.13985 3.10696 -0.00354 0.00328 -3.12956 3.14151 0.00868 -0.00263 3.14136 3.14029 0.00110 0.00143 -3.14096 -3.14154 -0.00075 -0.01172 3.12999 3.13126 -0.01021 -2.11393 0.00261 2.11871 1.02843 -3.13822 -1.02212 -3.10664 0.02617 0.00011 3.13292 -0.95257 -3.04403 1.15592 1.06658 -1.02487 -3.10811 -3.07908 1.11265 -0.97059 3.13569 1.04516 -1.05839 -1.07104 3.12162 1.01806 1.06881 -1.02172 -3.12528 -3.14101 -1.05273 1.05391 1.06201 -3.13290 -1.02626 -1.06131 1.02697 3.13361 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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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-0.00001 0.00001 0.00001 0.00002 -0.00012 -0.00005 -0.00020 -0.00001 -0.00000 -0.00003 -0.00002 0.00005 0.00003 0.00007 0.00005 -0.00026 -0.00026 -0.00028 -0.00028 -0.00010 -0.00008 -0.00010 -0.00009 -0.00006 -0.00008 -0.00002 0.00013 -0.00002 0.00012 0.00008 0.00008 0.00008 0.00007 0.00008 0.00007 0.00009 0.00009 0.00009 0.00007 0.00006 0.00007 0.00007 0.00006 0.00006 0.00007 0.00007 0.00007 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00002 0.00000 -0.00000 -0.00003 -0.00000 0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -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 -0.00029 -0.00028 -0.00028 0.00021 0.00021 0.00021 -0.00000 -0.00002 0.00000 -0.00026 -0.00027 -0.00000 -0.00000 -0.00001 -0.00005 -0.00005 -0.00005 -0.00004 -0.00003 -0.00012 -0.00012 -0.00012 0.00000 -0.00002 0.00004 -0.00002 0.00006 0.00000 -0.00002 -0.00003 -0.00004 -0.00005 -0.00003 0.00006 -0.00003 -0.00001 0.00001 0.00001 0.00002 -0.00012 -0.00005 -0.00020 -0.00001 -0.00000 -0.00003 -0.00002 0.00005 0.00003 0.00007 0.00005 -0.00026 -0.00026 -0.00028 -0.00028 -0.00010 -0.00008 -0.00010 -0.00009 -0.00006 -0.00008 -0.00002 0.00013 -0.00002 0.00012 0.00008 0.00008 0.00008 0.00007 0.00008 0.00007 0.00009 0.00009 0.00009 0.00007 0.00006 0.00007 0.00007 0.00006 0.00006 0.00007 0.00007 0.00007 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 3.65428 3.09708 3.02479 3.02224 2.57137 2.75412 2.75405 2.55616 2.74060 2.28689 2.56140 2.66275 2.53760 2.54198 2.49190 2.51199 2.61767 2.60444 2.73573 2.80755 2.04073 2.83900 2.65973 2.03073 2.06354 2.05772 2.06357 2.86715 2.05976 2.06535 2.85969 2.06608 2.06591 2.86164 2.06466 2.06462 2.06312 2.06685 2.06347 2.06620 2.06336 2.06365 2.06567 2.06411 2.06416 2.03006 2.05080 2.05880 1.75923 1.72801 1.78319 2.15051 2.14706 2.11286 2.03180 1.97227 2.19968 2.11123 2.08156 1.79391 2.11287 1.83875 2.33155 2.06806 2.07585 2.13927 2.07339 2.04097 2.16882 2.11925 2.02815 2.13578 2.04987 2.22755 2.00527 1.81455 2.23247 2.23613 1.93787 1.89519 1.93776 1.92287 1.84769 1.92253 2.14294 1.95121 2.18903 1.95282 1.80879 1.89326 1.94979 1.94967 1.90346 1.87253 1.89441 1.88736 1.95367 1.95198 1.90177 1.87117 1.89535 1.89505 1.95955 1.95939 1.88163 1.93198 1.90952 1.93761 1.89809 1.89706 1.88863 1.91381 1.93186 1.93061 1.89520 1.89468 1.89689 1.91432 1.93546 1.93561 1.89130 1.89122 1.89479 -0.88311 1.35483 -3.10744 -0.59336 -2.81776 1.68900 -0.93632 1.26838 3.06941 2.30870 -0.86851 -1.27912 2.90069 0.87946 3.05029 0.93607 -1.12465 0.00129 -3.14019 3.14026 -1.02191 1.01961 0.00574 -3.14008 3.13859 -0.00590 0.00098 3.13968 -3.13556 0.00381 0.00149 3.14086 -0.00219 -3.13993 0.00096 -3.13986 3.10697 -0.00353 0.00330 -3.12968 3.14146 0.00848 -0.00264 3.14135 3.14026 0.00107 0.00148 -3.14093 -3.14148 -0.00070 -0.01198 3.12974 3.13098 -0.01049 -2.11403 0.00253 2.11861 1.02834 -3.13828 -1.02220 -3.10665 0.02630 0.00009 3.13305 -0.95249 -3.04394 1.15600 1.06665 -1.02480 -3.10803 -3.07899 1.11274 -0.97049 3.13576 1.04523 -1.05833 -1.07097 3.12168 1.01813 1.06888 -1.02165 -3.12521 -3.14101 -1.05273 1.05390 1.06201 -3.13290 -1.02626 -1.06131 1.02697 3.13361 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.003113 0.000778 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.620613e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 2 3 4 5 6 6 7 8 8 8 9 9 10 11 12 12 12 13 14 15 16 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 2 3 4 5 15 19 20 18 21 18 10 11 13 11 14 15 16 13 14 18 25 17 16 26 27 28 29 22 30 31 23 32 33 24 34 35 36 37 38 39 40 41 42 43 44 1.9338 1.6389 1.6006 1.5993 1.3607 1.4574 1.4574 1.3527 1.4503 1.2102 1.3554 1.4091 1.3428 1.3452 1.3187 1.3293 1.3852 1.3782 1.4477 1.4857 1.0799 1.5023 1.4075 1.0746 1.092 1.0889 1.092 1.5172 1.09 1.0929 1.5133 1.0933 1.0932 1.5143 1.0926 1.0926 1.0918 1.0937 1.0919 1.0934 1.0919 1.092 1.0931 1.0923 1.0923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 1 1 1 3 3 4 2 2 2 18 10 10 11 11 8 8 8 9 13 13 14 8 8 12 9 9 12 3 3 10 11 11 15 14 14 14 27 27 28 6 6 7 4 4 4 22 22 30 5 5 5 23 23 32 6 6 6 24 24 34 19 19 19 36 36 37 20 20 20 39 39 40 21 21 21 42 42 43 2 2 2 2 2 2 3 4 5 6 8 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 3 4 5 4 5 5 15 19 20 21 11 13 13 14 15 9 16 16 14 18 18 12 25 25 12 17 17 10 16 16 15 26 26 27 28 29 28 29 29 7 12 12 22 30 31 30 31 31 23 32 33 32 33 33 24 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 116.3145 117.5021 117.9609 100.7955 99.0076 102.1697 123.2171 123.0176 121.0565 116.4137 113.0024 126.0324 120.9647 119.2645 102.7837 121.0587 105.3529 133.5881 118.4913 118.9378 122.5709 118.7966 116.9394 124.2639 121.424 116.2043 122.3717 117.4487 127.6294 114.8937 103.9662 127.9101 128.1216 111.0314 108.5862 111.0259 110.1709 105.8648 110.1533 122.7815 111.7962 125.4223 111.8888 103.6364 108.4761 111.7148 111.7077 109.0598 107.2881 108.5416 108.1383 111.9369 111.8397 108.9636 107.2101 108.5959 108.5785 112.2738 112.2647 107.8095 110.695 109.4073 111.0174 108.7529 108.6928 108.2104 109.653 110.6876 110.6161 108.5868 108.5573 108.6838 109.6828 110.8939 110.9023 108.3632 108.3586 108.5636 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 21 21 18 18 18 11 13 10 10 13 13 10 10 11 11 14 14 11 11 8 8 8 8 9 9 14 14 18 18 13 13 18 18 13 13 14 14 9 9 9 12 12 12 3 3 10 10 4 4 4 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 6 6 6 34 34 34 35 35 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 3 3 3 4 4 4 5 5 5 15 15 19 19 19 20 20 20 18 18 21 21 21 10 10 11 11 11 11 13 13 13 13 11 11 14 14 15 15 16 16 16 16 13 13 13 13 14 14 14 14 18 18 18 18 17 17 17 17 17 17 16 16 16 16 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 15 15 15 19 19 19 20 20 20 10 16 22 30 31 23 32 33 7 12 24 34 35 15 15 9 16 9 16 12 25 12 25 8 16 12 17 3 16 15 26 15 26 8 25 8 25 9 17 9 17 6 7 6 7 27 28 29 27 28 29 11 26 11 26 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 -50.5823 77.6425 -178.0272 -34.0094 -161.4581 96.761 -53.6468 72.6735 175.8639 132.2939 -49.7468 -73.2878 166.1971 50.3896 174.7718 53.6357 -64.4348 0.076 -179.9176 179.9303 -58.5445 58.4259 0.3288 -179.9124 179.8254 -0.3371 0.0529 179.8904 -179.6531 0.2196 0.0879 179.9607 -0.1243 -179.908 0.0565 -179.9002 178.0156 -0.2028 0.1877 -179.3106 179.9955 0.4972 -0.1508 179.9865 179.9255 0.0628 0.0819 -179.964 -179.9972 -0.0432 -0.6713 179.3353 179.4082 -0.5852 -121.1192 0.1495 121.3929 58.9245 -179.8068 -58.5634 -177.9972 1.4997 0.0064 179.5033 -54.5784 -174.41 66.2295 61.1108 -58.7209 -178.0814 -176.4183 63.7501 -55.6104 179.6618 59.8835 -60.6414 -61.3661 178.8556 58.3307 61.2381 -58.5402 -179.0651 -179.9665 -60.3169 60.3844 60.8487 -179.5017 -58.8004 -60.8084 58.8412 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 688 A 664 A 664 1052 688 98 98 2412.8802178072 44 44 44 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 -0.0437054821 0.000000 1.933756 0.000000 3.038953 1.638899 0.000000 3.026572 1.600644 2.496150 0.000000 3.032706 1.599307 2.462624 2.489808 0.000000 8.537926 8.511598 7.204506 9.170850 9.538723 0.000000 9.283558 9.300482 8.120322 9.646722 10.539804 2.250961 0.000000 5.029294 4.659093 3.389275 5.177659 5.815029 3.998005 4.733354 0.000000 5.987366 5.739154 4.850518 5.669451 7.144334 4.763721 4.289876 2.398051 0.000000 4.268462 3.700327 2.299140 4.488384 4.657217 4.909307 5.978876 1.355433 3.562448 0.000000 4.930044 4.531970 3.532982 4.645200 5.879120 4.885742 5.015267 1.409064 1.345155 2.305497 0.000000 7.038206 6.919848 5.723678 7.302021 8.146746 2.351458 2.399152 2.342149 2.413549 3.629126 2.731701 0.000000 6.146955 5.935864 4.640991 6.518794 7.038036 2.655308 3.598768 1.342835 2.793954 2.404527 2.394936 1.378213 0.000000 6.930738 6.793849 5.774394 6.885629 8.154113 3.713235 2.975670 2.717323 1.318660 4.060968 2.298374 1.447681 2.428741 0.000000 3.507445 2.642121 1.360701 3.194750 3.785072 6.039574 6.800129 2.097991 3.537142 1.329291 2.200199 4.401064 3.409731 4.415992 0.000000 3.973778 3.296704 2.484162 3.263780 4.664371 6.120256 6.397539 2.222126 2.509516 2.307178 1.385214 4.082821 3.503009 3.648347 1.407468 0.000000 8.163190 8.104260 7.180067 8.042869 9.515446 4.388927 2.823699 4.219146 2.396967 5.559225 3.650354 2.584902 3.823128 1.502335 5.833591 4.904857 0.000000 8.339003 8.309078 7.076423 8.766895 9.484844 1.352666 1.210168 3.696549 3.776992 4.870986 4.217385 1.485687 2.467435 2.572700 5.792285 5.564210 3.051902 0.000000 3.430694 2.688566 3.887818 1.457414 3.442498 10.260700 10.545636 6.303688 6.417616 5.754992 5.581699 8.276659 7.627563 7.688545 4.457651 4.250781 8.694087 9.751102 0.000000 3.544210 2.662065 3.126571 3.889998 1.457382 9.596613 10.866568 6.214513 7.898756 4.924387 6.578274 8.522756 7.289753 8.760146 4.403905 5.536620 10.193179 9.742293 4.829418 0.000000 9.888792 9.921563 8.610190 10.615897 10.911086 1.450264 2.667931 5.445859 6.097574 6.311267 6.317727 3.697736 4.103774 4.946717 7.473806 7.567971 5.331298 2.382922 11.705159 10.888540 0.000000 4.021901 3.328519 4.737978 2.464704 3.427745 11.527884 11.953788 7.562660 7.887720 6.840424 6.977143 9.644465 8.892279 9.141310 5.590514 5.620390 10.189406 11.108684 1.517230 4.701158 12.966810 0.000000 4.885057 3.920747 4.423110 4.829228 2.392652 10.933674 12.256438 7.595174 9.265776 6.287528 7.945198 9.912821 8.662850 10.151300 5.753160 6.853417 11.582850 11.121489 5.613966 1.513280 12.200570 5.123062 0.000000 10.164386 10.189442 8.851207 11.053784 11.009560 2.386630 4.148052 6.003913 7.121167 6.596659 7.096218 4.721329 4.725906 6.099846 7.868096 8.216220 6.690522 3.648977 12.224444 10.790192 1.514316 13.381395 12.025446 0.000000 6.475137 6.281280 4.925987 7.057613 7.216795 2.352830 3.945200 2.069632 3.871958 2.632793 3.354356 2.177514 1.079909 3.442637 3.870591 4.286573 4.751146 2.735622 8.245149 7.256479 3.700467 9.412488 8.587696 4.002030 0.000000 4.029318 3.287127 2.911028 2.766477 4.680993 7.085350 7.151376 3.273901 2.975625 3.335619 2.214237 4.937078 4.513557 4.255286 2.236779 1.074615 5.311084 6.420942 3.510965 5.771495 8.524204 4.965522 7.000988 9.238959 5.343346 0.000000 9.035121 8.827275 7.772994 8.742824 10.164520 4.330383 2.563611 4.732403 3.133404 6.068591 4.304635 2.893551 4.181121 2.151032 6.432594 5.574532 1.091983 3.015641 9.468653 10.818238 5.107766 10.957495 12.166990 6.513511 5.006747 6.012313 0.000000 8.124389 8.042430 7.265070 7.786235 9.496423 5.438162 3.902355 4.661798 2.436373 5.934634 3.781492 3.460081 4.546284 2.117907 5.969070 4.845995 1.088899 4.116543 8.291270 10.308422 6.417727 9.805780 11.674590 7.763307 5.553548 5.031014 1.788338 0.000000 8.468045 8.635820 7.781438 8.689937 10.084368 4.320873 2.565666 4.731824 3.134923 6.066549 4.304954 2.891147 4.179867 2.150969 6.432388 5.575870 1.091990 3.011438 9.291673 10.689059 5.097493 10.775841 12.124785 6.500082 5.004849 6.017248 1.742646 1.788153 0.000000 4.382127 3.517806 4.423254 2.015227 4.281479 10.465649 10.564500 6.533221 6.321379 6.142297 5.638673 8.364693 7.844141 7.631207 4.816431 4.352918 8.517337 9.848462 1.089978 5.717846 11.912001 2.171122 6.448008 12.529927 8.552539 3.439010 9.243833 8.010736 9.186208 0.000000 2.961249 2.874478 4.134396 2.080422 3.918893 10.024521 10.237076 6.179713 6.172691 5.739957 5.420433 8.031977 7.452802 7.412108 4.510224 4.199004 8.365419 9.480734 1.092938 5.171637 11.450572 2.173286 6.115962 12.009682 8.099257 3.489991 9.225324 7.954197 8.857140 1.777807 0.000000 3.080371 2.860932 3.561241 4.254852 2.081511 9.655086 10.932243 6.390324 8.059717 5.149231 6.770799 8.630671 7.416547 8.886212 4.696778 5.790351 10.302566 9.816895 5.017259 1.093322 10.921626 4.877102 2.172916 10.808481 7.366196 6.043253 11.000679 10.431191 10.698603 6.008434 5.143970 0.000000 3.901711 2.933745 2.790745 4.234619 2.076323 8.773850 10.164614 5.587457 7.481320 4.245825 6.138077 7.859282 6.568709 8.233255 3.962363 5.244496 9.704709 9.009900 5.388150 1.093233 10.031040 5.494420 2.171649 9.867604 6.434188 5.659610 10.260118 9.915687 10.206848 6.193050 5.719728 1.779705 0.000000 10.601329 10.495010 9.120084 11.072563 11.480901 2.075466 2.621938 5.909228 6.332916 6.843145 6.673015 4.018985 4.588079 5.131794 7.954637 7.956441 5.331494 2.644358 12.172512 11.528595 1.092572 13.469207 12.810187 2.177404 4.299796 8.871773 4.889269 6.407688 5.185984 12.294572 11.971592 11.641263 10.654555 0.000000 10.117353 10.333859 9.130269 11.028796 11.412461 2.075231 2.621055 5.911180 6.327385 6.846224 6.670618 4.017315 4.591936 5.125538 7.956227 7.955166 5.320551 2.643242 12.030180 11.412152 1.092553 13.317571 12.776339 2.177278 4.308639 8.870926 5.183384 6.395115 4.868637 12.245773 11.682596 11.358974 10.610298 1.765665 0.000000 4.728535 3.639472 4.850759 2.693639 3.377588 11.839289 12.327700 7.850200 8.270845 7.058996 7.315617 9.989989 9.190195 9.524573 5.815059 5.931965 10.605162 11.456436 2.159786 4.656257 13.280293 1.091758 4.834980 13.654107 9.674551 5.301641 11.296003 10.237801 11.269171 2.527519 3.076992 5.048302 5.421832 13.733421 13.709261 0.000000 4.754723 4.329145 5.754962 3.397881 4.498124 12.354417 12.651441 8.409726 8.515302 7.778204 7.715740 10.396270 9.730085 9.790443 6.511909 6.392592 10.739242 11.864067 2.145003 5.720938 13.793143 1.093732 6.075644 14.268131 10.305014 5.637797 11.538828 10.270005 11.300628 2.494233 2.527737 5.811418 6.552797 14.291662 14.093931 1.776501 0.000000 3.500729 3.093024 4.656616 2.787438 2.999128 11.497818 12.081185 7.605300 8.181376 6.769826 7.182644 9.750560 8.905174 9.376606 5.618124 5.855588 10.501481 11.180465 2.163953 4.060709 12.915079 1.091940 4.474920 13.232690 9.329941 5.358761 11.301686 10.203791 11.019050 3.077909 2.500261 4.068724 4.965103 13.490977 13.251135 1.774376 1.770601 0.000000 5.525776 4.774117 5.138813 5.830548 3.349244 11.179225 12.655153 8.100230 9.937953 6.758998 8.600674 10.366644 9.064529 10.734331 6.408081 7.605976 12.196675 11.489363 6.639544 2.144405 12.376625 6.153492 1.093386 12.070407 8.865478 7.856967 12.763558 12.365529 12.692583 7.503230 7.070690 2.515862 2.513578 13.023834 12.961953 5.903681 7.080306 5.432989 0.000000 5.504537 4.202673 4.478051 4.865502 2.644263 11.031368 12.325587 7.665572 9.296670 6.374219 7.985951 9.980860 8.744340 10.195957 5.811210 6.880762 11.617475 11.199322 5.739611 2.156310 12.304596 5.281251 1.091884 12.148124 8.688182 7.001263 12.128260 11.694137 12.240662 6.434060 6.398179 3.076979 2.511473 12.834881 12.948972 4.789138 6.257967 4.830898 1.774476 0.000000 4.958684 4.153522 4.994019 4.885138 2.649434 11.742198 12.964369 8.267787 9.767873 7.006874 8.481449 10.597575 9.396231 10.729411 6.334054 7.305344 12.120863 11.856536 5.396422 2.155527 13.038381 4.640345 1.092034 12.921109 9.397087 7.315577 12.759980 12.134272 12.653244 6.259694 5.892831 2.510681 3.075584 13.662477 13.567118 4.365990 5.482011 3.909239 1.774268 1.774455 0.000000 11.215301 11.274153 9.939577 12.146445 12.080098 3.342690 4.780887 7.086028 8.106380 7.689026 8.149475 5.693880 5.795245 7.025481 8.961107 9.293038 7.476571 4.496796 13.312095 11.824474 2.145483 14.470679 13.040153 1.093107 5.094171 10.308093 7.225536 8.562547 7.211967 13.613792 13.084659 11.827976 10.891534 2.518366 2.517969 14.746307 15.354458 14.313501 13.046209 13.165321 13.946920 0.000000 9.590369 9.766473 8.522190 10.745916 10.571089 2.646334 4.568635 5.844280 7.144964 6.317313 7.002453 4.816714 4.641309 6.217109 7.603461 8.046014 6.930704 3.929522 11.891053 10.268763 2.160100 12.995682 11.521259 1.092280 3.833613 9.083923 6.921472 7.975704 6.680228 12.280891 11.625035 10.195751 9.374621 3.082205 2.523534 13.315857 13.879074 12.768743 11.518812 11.731150 12.394393 1.772078 0.000000 10.102562 9.938317 8.511959 10.791772 10.645983 2.647018 4.569486 5.843022 7.150543 6.314693 7.005455 4.818731 4.638178 6.222895 7.602527 8.048010 6.939654 3.930759 12.036413 10.399273 2.160224 13.152462 11.559610 1.092306 3.824341 9.085481 6.703507 7.986365 6.916419 12.330509 11.917448 10.511387 9.425573 2.523568 3.082209 13.341579 14.081457 13.019312 11.589337 11.605184 12.499841 1.772047 1.773662 0.000000 C14H20N3O5PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 353.2056609999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;8;9;10;3;4;5;6;7;2;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0P0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0573,.0676,2.0604;3.2703,.1266,.1393;1.9598,.6015,-.7227;3.6396,-1.2411,-.6058;4.3486,1.1415,-.4648;-5.1737,1.1966,.0924;-5.9726,-.9074,.1379;-1.364,.0624,-.3367;-1.9273,-2.2682,-.2948;-.3022,.8988,-.4382;-1,-1.2979,-.385;-3.6122,-.5509,-.1013;-2.6483,.4295,-.1982;-3.1961,-1.9363,-.1567;.7224,.0603,-.557;.3773,-1.304,-.5333;-4.1726,-3.0739,-.0604;-5.0338,-.1483,.0538;4.4839,-2.2679,-.0084;4.3235,2.5575,-.121;-6.5251,1.7006,.2438;5.9431,-1.8535,.0216;5.5426,3.195,-.7514;-6.4399,3.2123,.2634;-2.8537,1.4892,-.1682;1.0284,-2.1546,-.6194;-4.9165,-3.0204,-.858;-3.6213,-4.0109,-.1234;-4.7342,-3.0301,.875;4.3242,-3.136,-.6479;4.1055,-2.488,.9931;4.3309,2.651,.9683;3.3949,2.9853,-.5079;-7.1301,1.3306,-.5874;-6.9453,1.2976,1.1683;6.2863,-1.5771,-.9773;6.5505,-2.688,.3837;6.0955,-1.0047,.6914;5.5589,4.2639,-.5217;5.5246,3.0724,-1.8362;6.4574,2.7421,-.3633;-7.4411,3.6361,.3772;-5.8237,3.557,1.0968;-6.0099,3.5906,-.6667; 0.4236140 0.0811815 0.0718393 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= 664 RedAO= T EigKep= 1.24D-06 NBF= 664 NBsUse= 662 1.00D-06 EigRej= 6.11D-07 NBFU= 662 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= 666 666 666 666 666 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1825.92134465584 -1825.92134465610 -0.000000000258 -1825.92134466 2 1.820567079748e+03 -9.121725064703e+03 3.062400127974e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245762028 LenY= 4245287996 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= 44. Will process 45 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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. 13729 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 66.50% of shell-pairs survive, threshold= 0.20 IRatSp=67. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 5.53D-14 1.00D-09 XBig12= 3.82D+02 1.03D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 5.53D-14 1.00D-09 XBig12= 1.10D+02 2.18D+00. 132 vectors produced by pass 2 Test12= 5.53D-14 1.00D-09 XBig12= 9.84D-01 1.39D-01. 132 vectors produced by pass 3 Test12= 5.53D-14 1.00D-09 XBig12= 6.05D-03 5.73D-03. 132 vectors produced by pass 4 Test12= 5.53D-14 1.00D-09 XBig12= 1.79D-05 4.02D-04. 117 vectors produced by pass 5 Test12= 5.53D-14 1.00D-09 XBig12= 3.60D-08 1.26D-05. 49 vectors produced by pass 6 Test12= 5.53D-14 1.00D-09 XBig12= 5.02D-11 4.49D-07. 3 vectors produced by pass 7 Test12= 5.53D-14 1.00D-09 XBig12= 6.35D-14 1.76D-08. InvSVY: IOpt=1 It= 1 EMax= 1.76D-14 Solved reduced A of dimension 829 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 367.091 9.973 247.936 -9.268 -0.605 176.443 471.397 29.221 371.484 -23.379 -2.720 294.571 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT100233.500S 2022-12-15T03:54:03.000 -88.81262 -77.21217 -19.18279 -19.17923 -19.16749 -19.16473 -19.12349 -14.43402 -14.34681 -14.33068 -10.32064 -10.28079 -10.26174 -10.26086 -10.25001 -10.24502 -10.24174 -10.24157 -10.21728 -10.18094 -10.17991 -10.17554 -10.17489 -10.16787 -7.90055 -6.69233 -5.86496 -5.85716 -5.85707 -4.85490 -4.85416 -4.85246 -1.12297 -1.12215 -1.09454 -1.06588 -1.05171 -1.03542 -0.96871 -0.89441 -0.82941 -0.80254 -0.79583 -0.77639 -0.77324 -0.74292 -0.73487 -0.69608 -0.67057 -0.66394 -0.64526 -0.63899 -0.63207 -0.59991 -0.58398 -0.56198 -0.54646 -0.54126 -0.52167 -0.51441 -0.51190 -0.50415 -0.49381 -0.49250 -0.48873 -0.48179 -0.46606 -0.45859 -0.44759 -0.44710 -0.43720 -0.42683 -0.42385 -0.41954 -0.41478 -0.41006 -0.40665 -0.39961 -0.39619 -0.39354 -0.38329 -0.37969 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2.01409 2.02636 2.03801 2.04541 2.05251 2.06434 2.07051 2.07572 2.08145 2.09271 2.09595 2.10107 2.11676 2.13548 2.16304 2.17187 2.18306 2.18574 2.18900 2.22731 2.22808 2.23178 2.23431 2.25411 2.27810 2.31181 2.32858 2.33243 2.34596 2.35581 2.40503 2.42818 2.44060 2.44270 2.44964 2.45126 2.45339 2.45825 2.46692 2.48088 2.48923 2.49184 2.49613 2.50198 2.52825 2.53953 2.54490 2.54607 2.54758 2.56611 2.57100 2.57376 2.57790 2.58099 2.59639 2.60513 2.61894 2.63142 2.63499 2.63746 2.64405 2.64791 2.65288 2.65671 2.66147 2.67621 2.68510 2.69017 2.70160 2.75439 2.76761 2.77080 2.77917 2.78192 2.78859 2.79445 2.81835 2.82379 2.83337 2.83997 2.84781 2.85678 2.86608 2.87300 2.87570 2.88105 2.90377 2.90421 2.91264 2.92339 2.93157 2.94057 2.96447 2.98025 2.98769 2.99151 3.00881 3.02746 3.04507 3.04733 3.07388 3.08116 3.09040 3.09768 3.10663 3.14932 3.17372 3.20015 3.20092 3.21776 3.24454 3.26821 3.27641 3.29373 3.29978 3.31824 3.36501 3.37186 3.39163 3.42747 3.45115 3.46397 3.51643 3.59378 3.64104 3.67304 3.72666 3.77271 3.78150 3.78981 3.79647 3.79866 3.80213 3.80391 3.80588 3.80639 3.80743 3.80975 3.82755 3.87912 3.89182 3.95144 3.96721 3.98611 3.98723 4.00891 4.05392 4.07025 4.12177 4.17191 4.20976 4.21726 4.22943 4.25445 4.33851 4.37424 4.47084 4.61100 4.97308 5.03503 5.04632 5.05409 5.05781 5.07813 5.11074 5.14376 5.17376 5.25808 5.33600 5.37018 5.39660 5.45944 5.51396 5.67685 5.74441 5.87957 7.23757 8.00796 13.97213 13.99119 14.03917 17.37965 17.39480 17.50603 23.70112 23.80457 23.83549 23.84769 23.85034 23.86661 23.89425 23.92235 23.96121 23.96567 23.96612 23.99143 24.06863 24.14792 35.53788 35.58371 35.71058 49.89242 49.90121 49.90389 49.94238 50.04087 163.35465 189.21071 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S P O O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.085175 -0.030346 -0.072739 -0.072557 -0.041020 -0.129047 -0.245486 0.148154 0.017148 -0.250490 -0.058189 1.765716 0.010415 -0.626050 -0.329481 0.082447 -0.368209 -1.144350 -0.096292 -0.272854 0.066551 -0.512748 -0.467099 -0.552019 0.174150 0.143204 0.166308 0.159835 0.166083 0.161451 0.192027 0.199360 0.190029 0.161593 0.161791 0.159061 0.145870 0.181298 0.149052 0.153732 0.150266 0.150837 0.149364 0.148410 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 S P O O O O O N N N C C C C C C C C C C C C C C -0.085175 -0.030346 -0.072739 -0.072557 -0.041020 -0.129047 -0.245486 0.148154 0.017148 -0.250490 -0.058189 1.765716 0.184564 -0.626050 -0.329481 0.225651 0.124018 -1.144350 0.257186 0.116535 0.389935 -0.026519 -0.014049 -0.103409 0.00000 1.40123408e-01 7.09601882e-01 -3.47204168e-01 3.67091005e+02 9.97347541e+00 2.47935729e+02 -9.26848499e+00 -6.04674161e-01 1.76443012e+02 -3.1207 -1.2100 -0.0011 -0.0003 0.0018 2.0797 7.3556 19.8567 23.4502 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.1336 19.8546 23.4480 28.3267 33.3054 47.7044 55.1128 64.7119 74.7758 75.9563 90.6713 108.6622 123.7723 136.6845 161.6650 188.4887 206.9486 226.9647 231.4709 250.9217 258.8319 263.7902 270.3685 288.7026 299.7714 315.4373 327.1410 359.2587 371.9206 387.7691 407.7524 414.6306 434.4178 446.1820 464.7526 487.2559 528.3153 560.4436 610.4253 627.1159 675.2768 699.2304 719.1427 729.8556 779.4863 781.7668 787.1187 790.1187 813.4577 819.2101 822.1443 824.1238 830.5466 875.8208 886.1815 902.2299 939.0939 945.2873 974.1208 1019.5795 1033.6959 1034.9782 1038.8851 1051.4641 1062.3858 1085.4742 1114.9774 1123.8743 1135.1313 1176.0862 1176.3151 1179.3346 1183.4177 1192.8092 1213.1026 1276.2390 1292.2326 1301.8057 1308.6792 1320.1532 1351.6056 1397.9910 1399.5019 1399.8373 1413.1015 1423.9250 1427.5845 1428.3185 1432.8260 1447.3183 1474.7023 1478.4598 1483.1237 1485.0622 1486.6122 1497.2090 1500.4430 1501.4187 1502.4971 1508.4281 1518.2229 1519.5137 1521.2304 1584.5272 1668.0113 1765.2059 3033.9870 3034.9374 3035.2348 3039.1184 3047.0346 3049.6891 3054.0853 3082.8560 3085.3339 3099.1763 3101.5228 3104.0086 3104.3097 3104.8774 3114.2678 3116.9539 3124.7510 3142.0059 3243.3651 3291.7648 4.9043 5.2765 4.0497 3.0828 3.4245 3.0227 2.6020 5.8562 3.1299 3.4291 3.5588 5.4914 2.8917 4.9068 3.0718 3.3290 1.1796 2.8517 1.6807 1.7029 1.8573 2.2151 2.2122 3.9068 4.3684 3.5512 5.5574 4.6970 5.3691 6.4914 4.1191 4.3854 5.7647 5.6567 5.7219 4.9182 7.5868 7.8236 5.4863 4.7305 8.0495 6.6481 3.6990 3.6005 3.7529 4.2845 6.0574 2.7487 5.2041 2.2582 1.5783 1.1347 1.2203 7.2288 2.6458 4.4838 2.7107 1.4174 3.7378 2.3507 2.3752 3.1090 3.8380 1.5722 5.1438 7.8740 2.0029 2.0361 2.1796 1.5430 1.5517 2.4862 1.6307 4.0287 2.9451 5.6986 2.9382 1.0920 1.0949 1.0912 4.8229 1.2109 1.3190 1.2130 1.3203 1.2738 1.5431 1.7075 1.8957 2.2376 1.0436 2.3286 1.0381 1.0396 1.0378 1.0649 1.1116 3.7186 1.0864 1.0832 4.5318 1.1351 1.0888 6.6647 8.4096 12.1764 1.0353 1.0349 1.0350 1.0566 1.0354 1.0580 1.0625 1.1092 1.1075 1.1035 1.0984 1.1009 1.1008 1.1000 1.1055 1.1053 1.1060 1.1049 1.0941 1.0992 0.0001 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oldchk=/home/apulgar/almacen/pesticidas/F2-F4/pyrazophos/gaussian/gas/CONF267/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyrazophos CONF267 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 32 31 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;8;9;10;3;4;5;6;7;2;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0P0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0573,.0676,2.0604;3.2703,.1266,.1393;1.9598,.6015,-.7227;3.6396,-1.2411,-.6058;4.3486,1.1415,-.4648;-5.1737,1.1966,.0924;-5.9726,-.9074,.1379;-1.364,.0624,-.3367;-1.9273,-2.2682,-.2948;-.3022,.8988,-.4382;-1,-1.2979,-.385;-3.6122,-.5509,-.1013;-2.6483,.4295,-.1982;-3.1961,-1.9363,-.1567;.7224,.0603,-.557;.3773,-1.304,-.5333;-4.1726,-3.0739,-.0604;-5.0338,-.1483,.0538;4.4839,-2.2679,-.0084;4.3235,2.5575,-.121;-6.5251,1.7006,.2438;5.9431,-1.8535,.0216;5.5426,3.195,-.7514;-6.4399,3.2123,.2634;-2.8537,1.4892,-.1682;1.0284,-2.1546,-.6194;-4.9165,-3.0204,-.858;-3.6213,-4.0109,-.1234;-4.7342,-3.0301,.875;4.3242,-3.136,-.6479;4.1055,-2.488,.9931;4.3309,2.651,.9683;3.3949,2.9853,-.5079;-7.1301,1.3306,-.5874;-6.9453,1.2976,1.1683;6.2863,-1.5771,-.9773;6.5505,-2.688,.3837;6.0955,-1.0047,.6914;5.5589,4.2639,-.5217;5.5246,3.0724,-1.8362;6.4574,2.7421,-.3633;-7.4411,3.6361,.3772;-5.8237,3.557,1.0968;-6.0099,3.5906,-.6667; 0.4236140 0.0811815 0.0718393 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= 664 RedAO= T EigKep= 1.24D-06 NBF= 664 NBsUse= 662 1.00D-06 EigRej= 6.11D-07 NBFU= 662 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= 666 659 659 666 666 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1825.92134465581 -1825.92134466 1 1.820567080107e+03 -9.121725068306e+03 3.062400131217e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245762028 LenY= 4245287996 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. PT1007.500S 2022-12-15T03:54:50.000 -88.81262 -77.21217 -19.18279 -19.17923 -19.16749 -19.16473 -19.12349 -14.43402 -14.34681 -14.33068 -10.32064 -10.28079 -10.26174 -10.26086 -10.25001 -10.24502 -10.24174 -10.24157 -10.21728 -10.18094 -10.17991 -10.17554 -10.17489 -10.16787 -7.90055 -6.69233 -5.86496 -5.85716 -5.85707 -4.85490 -4.85416 -4.85246 -1.12297 -1.12215 -1.09454 -1.06588 -1.05171 -1.03542 -0.96871 -0.89441 -0.82941 -0.80254 -0.79583 -0.77639 -0.77324 -0.74292 -0.73487 -0.69608 -0.67057 -0.66394 -0.64526 -0.63899 -0.63207 -0.59991 -0.58398 -0.56198 -0.54646 -0.54126 -0.52167 -0.51441 -0.51190 -0.50415 -0.49381 -0.49250 -0.48873 -0.48179 -0.46606 -0.45859 -0.44759 -0.44710 -0.43720 -0.42683 -0.42385 -0.41954 -0.41478 -0.41006 -0.40665 -0.39961 -0.39619 -0.39354 -0.38329 -0.37969 -0.37644 -0.37018 -0.36332 -0.36010 -0.34525 -0.33783 -0.33550 -0.33067 -0.32605 -0.32135 -0.29681 -0.28219 -0.26778 -0.25450 -0.25145 -0.24009 -0.07498 -0.05244 -0.00358 -0.00117 0.00766 0.01007 0.01268 0.01920 0.02253 0.02353 0.02637 0.02886 0.03234 0.03246 0.03566 0.04049 0.04372 0.04832 0.04944 0.05113 0.05337 0.05724 0.05948 0.06233 0.06632 0.06933 0.07102 0.07652 0.07766 0.08040 0.08198 0.08316 0.08488 0.08542 0.08884 0.09419 0.09700 0.09965 0.10553 0.10884 0.11217 0.11480 0.11749 0.11895 0.12736 0.12991 0.13133 0.13510 0.13724 0.13863 0.14203 0.14454 0.14958 0.15167 0.15342 0.15734 0.16146 0.16227 0.16334 0.16369 0.16800 0.17088 0.17504 0.17940 0.18084 0.18390 0.18479 0.18919 0.19201 0.19508 0.19829 0.20236 0.20536 0.20624 0.21023 0.21195 0.21328 0.21633 0.21947 0.22127 0.22324 0.22530 0.23042 0.23128 0.23520 0.23583 0.23836 0.24280 0.24377 0.24638 0.24816 0.25539 0.25699 0.25979 0.26160 0.26437 0.26591 0.26616 0.27119 0.27336 0.27482 0.27932 0.28531 0.28947 0.29144 0.29355 0.29586 0.30319 0.30651 0.31033 0.31352 0.31510 0.31730 0.32450 0.32756 0.33138 0.33186 0.33633 0.33911 0.34534 0.35146 0.35481 0.35804 0.36202 0.36262 0.36541 0.36950 0.37564 0.38300 0.38424 0.39399 0.39673 0.39809 0.40210 0.41046 0.41710 0.41823 0.42212 0.42612 0.42903 0.43566 0.43709 0.44221 0.44504 0.44709 0.45888 0.46623 0.47343 0.47620 0.48356 0.48839 0.49182 0.49734 0.50039 0.50791 0.51184 0.52361 0.52947 0.54101 0.54430 0.55098 0.55642 0.56336 0.56400 0.57028 0.57342 0.57960 0.58927 0.59711 0.60276 0.60462 0.60785 0.61142 0.61715 0.62123 0.62673 0.62988 0.63753 0.64244 0.65344 0.65936 0.66077 0.66304 0.66812 0.67454 0.67777 0.67835 0.68303 0.68846 0.69740 0.70269 0.70796 0.70884 0.71203 0.71711 0.72579 0.73068 0.73671 0.74050 0.74720 0.75103 0.75425 0.76059 0.76400 0.77428 0.78511 0.79733 0.80739 0.83399 0.84081 0.84499 0.84635 0.86462 0.86881 0.87423 0.88060 0.89144 0.89619 0.90517 0.90934 0.91316 0.92014 0.92552 0.92990 0.94162 0.94209 0.94641 0.95106 0.95770 0.96366 0.97027 0.97600 0.98197 0.99497 0.99749 1.00317 1.01681 1.01747 1.02350 1.02868 1.03282 1.03932 1.05478 1.05726 1.06770 1.07523 1.08892 1.09724 1.10132 1.11306 1.11602 1.12435 1.13414 1.14134 1.14861 1.17047 1.17225 1.18745 1.19190 1.20469 1.21518 1.22245 1.22789 1.23101 1.23425 1.23995 1.25689 1.25905 1.26600 1.27393 1.29145 1.29810 1.30097 1.32372 1.33631 1.34933 1.35699 1.36728 1.41147 1.41426 1.41453 1.43257 1.44215 1.44287 1.44784 1.45420 1.46105 1.47074 1.48253 1.49185 1.49988 1.50592 1.51252 1.52125 1.52801 1.53381 1.54143 1.54967 1.55247 1.55373 1.55873 1.56480 1.57314 1.57745 1.58346 1.59133 1.59271 1.59311 1.61014 1.61338 1.61705 1.62325 1.62535 1.63249 1.64061 1.64365 1.64493 1.64846 1.65042 1.67725 1.68422 1.69919 1.70831 1.71585 1.71822 1.72169 1.73406 1.73437 1.74317 1.75370 1.76674 1.77550 1.78195 1.78376 1.79697 1.80975 1.81895 1.82190 1.83302 1.84228 1.84875 1.85136 1.86021 1.86719 1.87887 1.88596 1.90576 1.90898 1.93201 1.93356 1.95618 1.96688 1.96819 1.97919 1.98655 2.01128 2.01409 2.02636 2.03801 2.04541 2.05251 2.06434 2.07051 2.07572 2.08145 2.09271 2.09595 2.10107 2.11676 2.13548 2.16304 2.17187 2.18306 2.18574 2.18900 2.22731 2.22808 2.23178 2.23431 2.25411 2.27810 2.31181 2.32858 2.33243 2.34596 2.35581 2.40503 2.42818 2.44060 2.44270 2.44964 2.45126 2.45339 2.45825 2.46692 2.48088 2.48923 2.49184 2.49613 2.50198 2.52825 2.53953 2.54490 2.54607 2.54758 2.56611 2.57100 2.57376 2.57790 2.58099 2.59639 2.60513 2.61894 2.63142 2.63499 2.63746 2.64405 2.64791 2.65288 2.65671 2.66147 2.67621 2.68510 2.69017 2.70160 2.75439 2.76761 2.77080 2.77917 2.78192 2.78859 2.79445 2.81835 2.82379 2.83337 2.83997 2.84781 2.85678 2.86608 2.87300 2.87570 2.88105 2.90377 2.90421 2.91264 2.92339 2.93157 2.94057 2.96447 2.98025 2.98769 2.99151 3.00881 3.02746 3.04507 3.04733 3.07388 3.08116 3.09040 3.09768 3.10663 3.14932 3.17372 3.20015 3.20092 3.21776 3.24454 3.26821 3.27641 3.29373 3.29978 3.31824 3.36501 3.37186 3.39163 3.42747 3.45115 3.46397 3.51643 3.59378 3.64104 3.67304 3.72666 3.77271 3.78150 3.78981 3.79647 3.79866 3.80213 3.80391 3.80588 3.80639 3.80743 3.80975 3.82755 3.87912 3.89182 3.95144 3.96721 3.98611 3.98723 4.00891 4.05392 4.07025 4.12177 4.17191 4.20976 4.21726 4.22943 4.25445 4.33851 4.37424 4.47084 4.61100 4.97308 5.03503 5.04632 5.05409 5.05781 5.07813 5.11074 5.14376 5.17376 5.25808 5.33600 5.37018 5.39660 5.45944 5.51396 5.67685 5.74441 5.87957 7.23757 8.00796 13.97213 13.99119 14.03917 17.37965 17.39480 17.50603 23.70112 23.80457 23.83549 23.84769 23.85034 23.86661 23.89425 23.92235 23.96121 23.96567 23.96612 23.99143 24.06863 24.14792 35.53788 35.58371 35.71058 49.89242 49.90121 49.90389 49.94238 50.04087 163.35465 189.21071 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S P O O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.085175 -0.030346 -0.072739 -0.072557 -0.041020 -0.129047 -0.245486 0.148154 0.017148 -0.250490 -0.058189 1.765716 0.010415 -0.626050 -0.329481 0.082447 -0.368209 -1.144350 -0.096292 -0.272854 0.066551 -0.512748 -0.467099 -0.552019 0.174150 0.143204 0.166308 0.159835 0.166083 0.161451 0.192027 0.199360 0.190029 0.161593 0.161791 0.159061 0.145870 0.181298 0.149052 0.153732 0.150266 0.150837 0.149364 0.148410 -0.00000 0.3562 1.8036 -0.8825 2.0393 -130.4571 -145.5469 -163.2334 -14.8046 -3.5419 0.1027 15.9553 0.8656 -16.8209 -14.8046 -3.5419 0.1027 55.4436 27.6399 -12.2255 39.0862 96.5891 -8.6734 -25.4777 3.6806 -1.2640 -6.0449 -14908.5632 -2863.2384 -675.7859 -756.5271 -69.1005 -19.8091 -4.8774 -65.9633 -6.6541 -2673.4889 -2772.0382 -612.8437 16.4434 -27.1160 -4.1420 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ07 APULGAR 2022-12-15T00:00:00.000 0 Wavefunction pyrazophos CONF267 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1825.9213447 RMSD=2.268e-09 Dipole=0.2174697,0.419667,-0.648311 Quadrupole=10.1260681,-1.8013696,-8.3246985,-10.8408534,4.876739,-6.9287458 PG=C01 [X(C14H20N3O5P1S1)] 0 2.9571604299 0.965587881 1.9812063713 0 3.2726065244 0.0107356449 0.3294910477 0 2.0531012177 0.0301813934 -0.765232116 0 3.5622831883 -1.5604104035 0.4277265695 0 4.4627461113 0.5147432287 -0.612489726 0 -5.0364851935 1.2900094486 -1.0008327319 0 -6.0123597984 -0.4463908466 0.0476939581 0 -1.3198566274 -0.0767831578 -0.4507449418 0 -2.0803690009 -2.0194772556 0.7317134614 0 -0.1871083553 0.535952328 -0.8733962322 0 -1.0705944003 -1.2803973552 0.2381986523 0 -3.6210426 -0.3747896065 -0.1323163783 0 -2.5737234421 0.3677451384 -0.633552019 0 -3.3217664289 -1.6059770093 0.5679627339 0 0.7673694206 -0.2890118991 -0.4545620331 0 0.3069417139 -1.426016812 0.2355040775 0 -4.3949856799 -2.4825810625 1.1482881204 0 -5.0094966952 0.1149641685 -0.3313210516 0 4.2845822914 -2.166813949 1.5388586458 0 4.5403886442 1.9034034398 -1.0478714925 0 -6.3462155532 1.8612993533 -1.2488243428 0 5.7702660377 -1.8647410815 1.4798491313 0 5.8399113453 2.0649343207 -1.806268045 0 -6.134117634 3.158679129 -2.0004712831 0 -2.6897495737 1.2978425786 -1.1698916773 0 0.8870329546 -2.2270767063 0.6557368953 0 -5.089776592 -2.8158001763 0.3745590537 0 -3.922708476 -3.3408383519 1.6237349981 0 -4.9980971946 -1.9344833943 1.8751221736 0 4.0848083671 -3.2321916939 1.424347806 0 3.838038448 -1.8184038371 2.473589289 0 4.4998474497 2.5472879522 -0.165192798 0 3.6724682175 2.1111343813 -1.6793139444 0 -6.937021135 1.1426261614 -1.8216871094 0 -6.8459919238 2.0155621853 -0.2896069526 0 6.1864143933 -2.1620414313 0.5152931333 0 6.2852646751 -2.417815158 2.2705035577 0 5.9596203698 -0.7997957699 1.6294125438 0 5.9351086671 3.0960581298 -2.1572866369 0 5.8671553626 1.3989628289 -2.6711095605 0 6.6918552149 1.836994308 -1.1622393179 0 -7.1002424176 3.6257185722 -2.2087012151 0 -5.5343769875 3.8563938602 -1.411759548 0 -5.6264368041 2.9798831773 -2.9509572597 Gaussian 16 15-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C14H20N3O5PS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 353.2056609999998 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oldchk=/home/apulgar/almacen/pesticidas/F2-F4/pyrazophos/gaussian/gas/CONF267/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pyrazophos CONF267 gas Redundant internal coordinates found in file. 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AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;8;9;10;3;4;5;6;7;2;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0P0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0573,.0676,2.0604;3.2703,.1266,.1393;1.9598,.6015,-.7227;3.6396,-1.2411,-.6058;4.3486,1.1415,-.4648;-5.1737,1.1966,.0924;-5.9726,-.9074,.1379;-1.364,.0624,-.3367;-1.9273,-2.2682,-.2948;-.3022,.8988,-.4382;-1,-1.2979,-.385;-3.6122,-.5509,-.1013;-2.6483,.4295,-.1982;-3.1961,-1.9363,-.1567;.7224,.0603,-.557;.3773,-1.304,-.5333;-4.1726,-3.0739,-.0604;-5.0338,-.1483,.0538;4.4839,-2.2679,-.0084;4.3235,2.5575,-.121;-6.5251,1.7006,.2438;5.9431,-1.8535,.0216;5.5426,3.195,-.7514;-6.4399,3.2123,.2634;-2.8537,1.4892,-.1682;1.0284,-2.1546,-.6194;-4.9165,-3.0204,-.858;-3.6213,-4.0109,-.1234;-4.7342,-3.0301,.875;4.3242,-3.136,-.6479;4.1055,-2.488,.9931;4.3309,2.651,.9683;3.3949,2.9853,-.5079;-7.1301,1.3306,-.5874;-6.9453,1.2976,1.1683;6.2863,-1.5771,-.9773;6.5505,-2.688,.3837;6.0955,-1.0047,.6914;5.5589,4.2639,-.5217;5.5246,3.0724,-1.8362;6.4574,2.7421,-.3633;-7.4411,3.6361,.3772;-5.8237,3.557,1.0968;-6.0099,3.5906,-.6667; 0.4236140 0.0811815 0.0718393 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= 664 RedAO= T EigKep= 1.24D-06 NBF= 664 NBsUse= 662 1.00D-06 EigRej= 6.11D-07 NBFU= 662 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= 666 659 659 666 666 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1825.92134465581 -1825.92134466 1 1.820567080107e+03 -9.121725068306e+03 3.062400131217e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245762028 LenY= 4245287996 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 3.7648 329.32 0.0143 0.000 96 99 -0.10269 98 99 0.68210 -1825.78299034 2 Singlet-A 4.2197 293.82 0.0161 0.000 95 99 -0.22239 96 99 0.13662 97 99 0.55143 98 100 -0.34118 3 Singlet-A 4.3656 284.00 0.0004 0.000 95 99 -0.12921 96 99 0.61693 97 99 -0.28383 98 100 -0.10827 4 Singlet-A 4.4682 277.48 0.0361 0.000 95 99 0.40253 96 99 0.29368 97 99 0.31621 98 100 0.36851 5 Singlet-A 4.5353 273.38 0.0030 0.000 94 99 0.68090 94 100 -0.13468 6 Singlet-A 4.8459 255.85 0.0017 0.000 93 99 0.62494 93 100 0.16618 94 100 0.24207 7 Singlet-A 4.9026 252.89 0.1669 0.000 95 99 -0.24291 96 100 0.17882 97 100 0.59047 98 100 0.20306 8 Singlet-A 4.9391 251.03 0.1732 0.000 95 99 -0.22191 96 100 0.49888 97 100 -0.33487 98 100 0.27677 9 Singlet-A 5.0343 246.28 0.0014 0.000 93 99 -0.20171 93 100 -0.10657 94 99 0.15244 94 100 0.64000 10 Singlet-A 5.1472 240.88 0.6849 0.000 95 99 0.36219 95 100 0.24257 96 100 0.44205 97 100 0.12981 98 100 -0.27002 PT36537.700S 2022-12-15T04:20:21.000 -88.81262 -77.21217 -19.18279 -19.17923 -19.16749 -19.16473 -19.12349 -14.43402 -14.34681 -14.33068 -10.32064 -10.28079 -10.26174 -10.26086 -10.25001 -10.24502 -10.24174 -10.24157 -10.21728 -10.18094 -10.17991 -10.17554 -10.17489 -10.16787 -7.90055 -6.69233 -5.86496 -5.85716 -5.85707 -4.85490 -4.85416 -4.85246 -1.12297 -1.12215 -1.09454 -1.06588 -1.05171 -1.03542 -0.96871 -0.89441 -0.82941 -0.80254 -0.79583 -0.77639 -0.77324 -0.74292 -0.73487 -0.69608 -0.67057 -0.66394 -0.64526 -0.63899 -0.63207 -0.59991 -0.58398 -0.56198 -0.54646 -0.54126 -0.52167 -0.51441 -0.51190 -0.50415 -0.49381 -0.49250 -0.48873 -0.48179 -0.46606 -0.45859 -0.44759 -0.44710 -0.43720 -0.42683 -0.42385 -0.41954 -0.41478 -0.41006 -0.40665 -0.39961 -0.39619 -0.39354 -0.38329 -0.37969 -0.37644 -0.37018 -0.36332 -0.36010 -0.34525 -0.33783 -0.33550 -0.33067 -0.32605 -0.32135 -0.29681 -0.28219 -0.26778 -0.25450 -0.25145 -0.24009 -0.07498 -0.05244 -0.00358 -0.00117 0.00766 0.01007 0.01268 0.01920 0.02253 0.02353 0.02637 0.02886 0.03234 0.03246 0.03566 0.04049 0.04372 0.04832 0.04944 0.05113 0.05337 0.05724 0.05948 0.06233 0.06632 0.06933 0.07102 0.07652 0.07766 0.08040 0.08198 0.08316 0.08488 0.08542 0.08884 0.09419 0.09700 0.09965 0.10553 0.10884 0.11217 0.11480 0.11749 0.11895 0.12736 0.12991 0.13133 0.13510 0.13724 0.13863 0.14203 0.14454 0.14958 0.15167 0.15342 0.15734 0.16146 0.16227 0.16334 0.16369 0.16800 0.17088 0.17504 0.17940 0.18084 0.18390 0.18479 0.18919 0.19201 0.19508 0.19829 0.20236 0.20536 0.20624 0.21023 0.21195 0.21328 0.21633 0.21947 0.22127 0.22324 0.22530 0.23042 0.23128 0.23520 0.23583 0.23836 0.24280 0.24377 0.24638 0.24816 0.25539 0.25699 0.25979 0.26160 0.26437 0.26591 0.26616 0.27119 0.27336 0.27482 0.27932 0.28531 0.28947 0.29144 0.29355 0.29586 0.30319 0.30651 0.31033 0.31352 0.31510 0.31730 0.32450 0.32756 0.33138 0.33186 0.33633 0.33911 0.34534 0.35146 0.35481 0.35804 0.36202 0.36262 0.36541 0.36950 0.37564 0.38300 0.38424 0.39399 0.39673 0.39809 0.40210 0.41046 0.41710 0.41823 0.42212 0.42612 0.42903 0.43566 0.43709 0.44221 0.44504 0.44709 0.45888 0.46623 0.47343 0.47620 0.48356 0.48839 0.49182 0.49734 0.50039 0.50791 0.51184 0.52361 0.52947 0.54101 0.54430 0.55098 0.55642 0.56336 0.56400 0.57028 0.57342 0.57960 0.58927 0.59711 0.60276 0.60462 0.60785 0.61142 0.61715 0.62123 0.62673 0.62988 0.63753 0.64244 0.65344 0.65936 0.66077 0.66304 0.66812 0.67454 0.67777 0.67835 0.68303 0.68846 0.69740 0.70269 0.70796 0.70884 0.71203 0.71711 0.72579 0.73068 0.73671 0.74050 0.74720 0.75103 0.75425 0.76059 0.76400 0.77428 0.78511 0.79733 0.80739 0.83399 0.84081 0.84499 0.84635 0.86462 0.86881 0.87423 0.88060 0.89144 0.89619 0.90517 0.90934 0.91316 0.92014 0.92552 0.92990 0.94162 0.94209 0.94641 0.95106 0.95770 0.96366 0.97027 0.97600 0.98197 0.99497 0.99749 1.00317 1.01681 1.01747 1.02350 1.02868 1.03282 1.03932 1.05478 1.05726 1.06770 1.07523 1.08892 1.09724 1.10132 1.11306 1.11602 1.12435 1.13414 1.14134 1.14861 1.17047 1.17225 1.18745 1.19190 1.20469 1.21518 1.22245 1.22789 1.23101 1.23425 1.23995 1.25689 1.25905 1.26600 1.27393 1.29145 1.29810 1.30097 1.32372 1.33631 1.34933 1.35699 1.36728 1.41147 1.41426 1.41453 1.43257 1.44215 1.44287 1.44784 1.45420 1.46105 1.47074 1.48253 1.49185 1.49988 1.50592 1.51252 1.52125 1.52801 1.53381 1.54143 1.54967 1.55247 1.55373 1.55873 1.56480 1.57314 1.57745 1.58346 1.59133 1.59271 1.59311 1.61014 1.61338 1.61705 1.62325 1.62535 1.63249 1.64061 1.64365 1.64493 1.64846 1.65042 1.67725 1.68422 1.69919 1.70831 1.71585 1.71822 1.72169 1.73406 1.73437 1.74317 1.75370 1.76674 1.77550 1.78195 1.78376 1.79697 1.80975 1.81895 1.82190 1.83302 1.84228 1.84875 1.85136 1.86021 1.86719 1.87887 1.88596 1.90576 1.90898 1.93201 1.93356 1.95618 1.96688 1.96819 1.97919 1.98655 2.01128 2.01409 2.02636 2.03801 2.04541 2.05251 2.06434 2.07051 2.07572 2.08145 2.09271 2.09595 2.10107 2.11676 2.13548 2.16304 2.17187 2.18306 2.18574 2.18900 2.22731 2.22808 2.23178 2.23431 2.25411 2.27810 2.31181 2.32858 2.33243 2.34596 2.35581 2.40503 2.42818 2.44060 2.44270 2.44964 2.45126 2.45339 2.45825 2.46692 2.48088 2.48923 2.49184 2.49613 2.50198 2.52825 2.53953 2.54490 2.54607 2.54758 2.56611 2.57100 2.57376 2.57790 2.58099 2.59639 2.60513 2.61894 2.63142 2.63499 2.63746 2.64405 2.64791 2.65288 2.65671 2.66147 2.67621 2.68510 2.69017 2.70160 2.75439 2.76761 2.77080 2.77917 2.78192 2.78859 2.79445 2.81835 2.82379 2.83337 2.83997 2.84781 2.85678 2.86608 2.87300 2.87570 2.88105 2.90377 2.90421 2.91264 2.92339 2.93157 2.94057 2.96447 2.98025 2.98769 2.99151 3.00881 3.02746 3.04507 3.04733 3.07388 3.08116 3.09040 3.09768 3.10663 3.14932 3.17372 3.20015 3.20092 3.21776 3.24454 3.26821 3.27641 3.29373 3.29978 3.31824 3.36501 3.37186 3.39163 3.42747 3.45115 3.46397 3.51643 3.59378 3.64104 3.67304 3.72666 3.77271 3.78150 3.78981 3.79647 3.79866 3.80213 3.80391 3.80588 3.80639 3.80743 3.80975 3.82755 3.87912 3.89182 3.95144 3.96721 3.98611 3.98723 4.00891 4.05392 4.07025 4.12177 4.17191 4.20976 4.21726 4.22943 4.25445 4.33851 4.37424 4.47084 4.61100 4.97308 5.03503 5.04632 5.05409 5.05781 5.07813 5.11074 5.14376 5.17376 5.25808 5.33600 5.37018 5.39660 5.45944 5.51396 5.67685 5.74441 5.87957 7.23757 8.00796 13.97213 13.99119 14.03917 17.37965 17.39480 17.50603 23.70112 23.80457 23.83549 23.84769 23.85034 23.86661 23.89425 23.92235 23.96121 23.96567 23.96612 23.99143 24.06863 24.14792 35.53788 35.58371 35.71058 49.89242 49.90121 49.90389 49.94238 50.04087 163.35465 189.21071 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S P O O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.085175 -0.030346 -0.072739 -0.072557 -0.041020 -0.129047 -0.245486 0.148154 0.017148 -0.250490 -0.058189 1.765715 0.010415 -0.626050 -0.329481 0.082447 -0.368209 -1.144350 -0.096292 -0.272854 0.066551 -0.512748 -0.467099 -0.552019 0.174150 0.143204 0.166308 0.159835 0.166083 0.161451 0.192027 0.199360 0.190029 0.161593 0.161791 0.159061 0.145870 0.181298 0.149052 0.153732 0.150266 0.150837 0.149364 0.148410 0.00000 0.3562 1.8036 -0.8825 2.0393 -130.4571 -145.5469 -163.2334 -14.8046 -3.5419 0.1027 15.9553 0.8656 -16.8209 -14.8046 -3.5419 0.1027 55.4436 27.6399 -12.2255 39.0862 96.5891 -8.6734 -25.4777 3.6806 -1.2640 -6.0449 -14908.5632 -2863.2384 -675.7859 -756.5271 -69.1005 -19.8091 -4.8774 -65.9633 -6.6541 -2673.4889 -2772.0382 -612.8437 16.4434 -27.1160 -4.1420 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ07 APULGAR 2022-12-15T00:00:00.000 0 Electronic spectrum pyrazophos CONF267 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1825.9213447 RMSD=4.049e-09 PG=C01 [X(C14H20N3O5P1S1)] 0 2.9571604299 0.965587881 1.9812063713 0 3.2726065244 0.0107356449 0.3294910477 0 2.0531012177 0.0301813934 -0.765232116 0 3.5622831883 -1.5604104035 0.4277265695 0 4.4627461113 0.5147432287 -0.612489726 0 -5.0364851935 1.2900094486 -1.0008327319 0 -6.0123597984 -0.4463908466 0.0476939581 0 -1.3198566274 -0.0767831578 -0.4507449418 0 -2.0803690009 -2.0194772556 0.7317134614 0 -0.1871083553 0.535952328 -0.8733962322 0 -1.0705944003 -1.2803973552 0.2381986523 0 -3.6210426 -0.3747896065 -0.1323163783 0 -2.5737234421 0.3677451384 -0.633552019 0 -3.3217664289 -1.6059770093 0.5679627339 0 0.7673694206 -0.2890118991 -0.4545620331 0 0.3069417139 -1.426016812 0.2355040775 0 -4.3949856799 -2.4825810625 1.1482881204 0 -5.0094966952 0.1149641685 -0.3313210516 0 4.2845822914 -2.166813949 1.5388586458 0 4.5403886442 1.9034034398 -1.0478714925 0 -6.3462155532 1.8612993533 -1.2488243428 0 5.7702660377 -1.8647410815 1.4798491313 0 5.8399113453 2.0649343207 -1.806268045 0 -6.134117634 3.158679129 -2.0004712831 0 -2.6897495737 1.2978425786 -1.1698916773 0 0.8870329546 -2.2270767063 0.6557368953 0 -5.089776592 -2.8158001763 0.3745590537 0 -3.922708476 -3.3408383519 1.6237349981 0 -4.9980971946 -1.9344833943 1.8751221736 0 4.0848083671 -3.2321916939 1.424347806 0 3.838038448 -1.8184038371 2.473589289 0 4.4998474497 2.5472879522 -0.165192798 0 3.6724682175 2.1111343813 -1.6793139444 0 -6.937021135 1.1426261614 -1.8216871094 0 -6.8459919238 2.0155621853 -0.2896069526 0 6.1864143933 -2.1620414313 0.5152931333 0 6.2852646751 -2.417815158 2.2705035577 0 5.9596203698 -0.7997957699 1.6294125438 0 5.9351086671 3.0960581298 -2.1572866369 0 5.8671553626 1.3989628289 -2.6711095605 0 6.6918552149 1.836994308 -1.1622393179 0 -7.1002424176 3.6257185722 -2.2087012151 0 -5.5343769875 3.8563938602 -1.411759548 0 -5.6264368041 2.9798831773 -2.9509572597 Gaussian 16 15-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C14H20N3O5PS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 353.2056609999998 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oldchk=/home/apulgar/almacen/pesticidas/F2-F4/pyrazophos/gaussian/gas/CONF267/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyrazophos CONF267 gas Redundant internal coordinates found in file. 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AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;8;9;10;3;4;5;6;7;2;1;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nS0P0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0573,.0676,2.0604;3.2703,.1266,.1393;1.9598,.6015,-.7227;3.6396,-1.2411,-.6058;4.3486,1.1415,-.4648;-5.1737,1.1966,.0924;-5.9726,-.9074,.1379;-1.364,.0624,-.3367;-1.9273,-2.2682,-.2948;-.3022,.8988,-.4382;-1,-1.2979,-.385;-3.6122,-.5509,-.1013;-2.6483,.4295,-.1982;-3.1961,-1.9363,-.1567;.7224,.0603,-.557;.3773,-1.304,-.5333;-4.1726,-3.0739,-.0604;-5.0338,-.1483,.0538;4.4839,-2.2679,-.0084;4.3235,2.5575,-.121;-6.5251,1.7006,.2438;5.9431,-1.8535,.0216;5.5426,3.195,-.7514;-6.4399,3.2123,.2634;-2.8537,1.4892,-.1682;1.0284,-2.1546,-.6194;-4.9165,-3.0204,-.858;-3.6213,-4.0109,-.1234;-4.7342,-3.0301,.875;4.3242,-3.136,-.6479;4.1055,-2.488,.9931;4.3309,2.651,.9683;3.3949,2.9853,-.5079;-7.1301,1.3306,-.5874;-6.9453,1.2976,1.1683;6.2863,-1.5771,-.9773;6.5505,-2.688,.3837;6.0955,-1.0047,.6914;5.5589,4.2639,-.5217;5.5246,3.0724,-1.8362;6.4574,2.7421,-.3633;-7.4411,3.6361,.3772;-5.8237,3.557,1.0968;-6.0099,3.5906,-.6667; 0.4236140 0.0811815 0.0718393 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= 1132 RedAO= T EigKep= 1.45D-06 NBF= 1132 NBsUse= 1129 1.00D-06 EigRej= 7.53D-07 NBFU= 1129 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= 1201 1201 1201 1201 1201 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1825.92683837694 -1826.03625034529 -0.109411968352 -1826.03277428708 0.003476058207 -1826.03876819659 -0.005993909509 -1826.03883918097 -0.000070984375 -1826.03886593584 -0.000026754871 -1826.03886750165 -0.000001565808 -1826.03886761041 -0.000000108765 -1826.03886764585 -0.000000035438 -1826.03886764707 -0.000000001217 -1826.03886764762 -0.000000000557 -1826.03886764768 -0.000000000055 -1826.03886765 12 1.820102235887e+03 -9.122142798191e+03 3.063165182331e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243434164 LenY= 4241804712 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. PT36992.100S 2022-12-15T04:46:11.000 -88.80889 -77.19675 -19.18165 -19.17802 -19.16607 -19.16342 -19.12072 -14.43159 -14.34474 -14.32845 -10.31624 -10.27812 -10.25899 -10.25774 -10.24751 -10.24232 -10.23935 -10.23885 -10.21432 -10.17844 -10.17809 -10.17416 -10.17315 -10.16598 -7.89629 -6.67299 -5.85971 -5.85353 -5.85344 -4.83611 -4.83522 -4.83334 -1.11766 -1.11604 -1.08901 -1.06050 -1.04625 -1.03068 -0.96443 -0.89023 -0.82582 -0.79943 -0.79162 -0.77371 -0.77121 -0.73882 -0.72941 -0.69150 -0.66679 -0.66134 -0.64160 -0.63680 -0.62944 -0.59677 -0.58130 -0.55886 -0.54323 -0.53734 -0.51849 -0.51165 -0.51016 -0.50247 -0.49191 -0.49081 -0.48678 -0.47948 -0.46403 -0.45723 -0.44567 -0.44506 -0.43619 -0.42558 -0.42196 -0.41801 -0.41305 -0.40887 -0.40574 -0.39846 -0.39561 -0.39236 -0.38181 -0.37850 -0.37555 -0.36871 -0.36229 -0.35875 -0.34390 -0.33667 -0.33435 -0.32970 -0.32495 -0.32011 -0.29492 -0.28107 -0.26600 -0.25311 -0.25027 -0.23896 -0.07355 -0.05123 -0.00444 -0.00166 0.00684 0.01090 0.01197 0.01850 0.02253 0.02316 0.02648 0.02831 0.03137 0.03183 0.03506 0.03959 0.04262 0.04727 0.04831 0.05019 0.05226 0.05635 0.05814 0.06103 0.06521 0.06863 0.06956 0.07503 0.07597 0.07911 0.07995 0.08103 0.08328 0.08385 0.08650 0.09250 0.09542 0.09898 0.10361 0.10679 0.11071 0.11304 0.11522 0.11688 0.12476 0.12684 0.12939 0.13235 0.13410 0.13536 0.13935 0.14119 0.14614 0.14903 0.15007 0.15456 0.15639 0.15884 0.16021 0.16371 0.16430 0.16665 0.17076 0.17539 0.17715 0.17952 0.18073 0.18512 0.18732 0.18865 0.19334 0.19665 0.19920 0.20196 0.20414 0.20631 0.20700 0.21051 0.21482 0.21537 0.21667 0.22008 0.22118 0.22580 0.22765 0.22933 0.23154 0.23456 0.23510 0.23976 0.23997 0.24196 0.24799 0.25001 0.25092 0.25279 0.25655 0.25831 0.26159 0.26308 0.26649 0.26705 0.27079 0.27628 0.27773 0.27939 0.28306 0.28905 0.29122 0.29234 0.29543 0.29933 0.30196 0.30637 0.30895 0.31214 0.31370 0.31551 0.31724 0.32033 0.32203 0.32428 0.32578 0.33018 0.33500 0.33580 0.33691 0.34263 0.34444 0.34886 0.34946 0.35441 0.35509 0.36034 0.36416 0.36569 0.36650 0.37240 0.37570 0.37681 0.38022 0.38877 0.39369 0.39596 0.40125 0.40385 0.40684 0.40806 0.41288 0.41581 0.41651 0.42144 0.42563 0.42987 0.43233 0.43795 0.44136 0.44246 0.44363 0.45251 0.45546 0.45979 0.46183 0.46671 0.47108 0.47244 0.47940 0.48045 0.48366 0.48589 0.49212 0.49282 0.49605 0.50294 0.50451 0.50767 0.51428 0.52088 0.52170 0.53140 0.53238 0.53938 0.54066 0.54561 0.54837 0.55258 0.56059 0.56471 0.56763 0.57208 0.57531 0.58007 0.58021 0.58321 0.58867 0.59030 0.59781 0.60235 0.60695 0.60893 0.61269 0.61415 0.61725 0.62220 0.62470 0.62615 0.62982 0.63286 0.63657 0.63911 0.64213 0.64427 0.64774 0.65142 0.65184 0.65790 0.66077 0.66365 0.66600 0.66812 0.67489 0.67851 0.68019 0.68068 0.68583 0.69014 0.69074 0.69446 0.69721 0.69827 0.70548 0.71171 0.71433 0.71608 0.72196 0.72559 0.72883 0.73374 0.73906 0.74347 0.74806 0.75916 0.76156 0.76320 0.76709 0.77015 0.77073 0.77736 0.78636 0.78763 0.79452 0.79943 0.80089 0.80850 0.81447 0.81547 0.81615 0.82630 0.82688 0.83083 0.83637 0.84417 0.85019 0.85367 0.86167 0.86341 0.86939 0.87309 0.87789 0.88104 0.88416 0.89031 0.89379 0.89676 0.90255 0.90823 0.91416 0.91865 0.92503 0.92675 0.93413 0.94619 0.94998 0.95339 0.95731 0.95992 0.96229 0.96535 0.97174 0.98084 0.98215 0.99089 0.99194 0.99897 1.00314 1.00769 1.01348 1.01746 1.02569 1.03976 1.04236 1.04571 1.04875 1.05154 1.05657 1.05892 1.06964 1.07261 1.07763 1.08025 1.08352 1.09136 1.09350 1.09385 1.09852 1.09981 1.10244 1.10428 1.10912 1.11179 1.11260 1.11909 1.12075 1.12277 1.12797 1.13787 1.14089 1.14455 1.14860 1.15004 1.15596 1.16195 1.16363 1.17154 1.17458 1.18049 1.18657 1.18886 1.19145 1.19531 1.19711 1.20064 1.20223 1.20450 1.21048 1.21608 1.22045 1.22083 1.22800 1.23120 1.23494 1.23976 1.24461 1.24988 1.25282 1.25542 1.26222 1.26436 1.26862 1.27275 1.27781 1.28356 1.28762 1.29335 1.29907 1.30325 1.30535 1.30817 1.31552 1.31954 1.32261 1.32508 1.33038 1.33400 1.33592 1.33947 1.34222 1.34473 1.35246 1.35523 1.36332 1.36708 1.37487 1.38275 1.38696 1.39012 1.39489 1.40402 1.40935 1.41378 1.42261 1.42626 1.42818 1.43463 1.44168 1.44679 1.44888 1.45118 1.45989 1.46482 1.46682 1.47244 1.49121 1.49242 1.49335 1.50106 1.50432 1.51245 1.51607 1.52112 1.52249 1.52819 1.53307 1.54466 1.54523 1.55049 1.55251 1.56744 1.57664 1.58059 1.58462 1.58555 1.60065 1.60216 1.61158 1.62516 1.62699 1.63181 1.63771 1.65250 1.65906 1.66135 1.67561 1.67787 1.68711 1.69662 1.71006 1.71228 1.71426 1.71966 1.73082 1.73489 1.73980 1.74545 1.75200 1.76104 1.77401 1.78011 1.78335 1.79191 1.80891 1.81071 1.81488 1.82086 1.82774 1.83293 1.83956 1.85034 1.85346 1.86126 1.87687 1.89000 1.89317 1.90049 1.92022 1.92209 1.93753 1.94021 1.95423 1.95832 1.96269 1.97173 1.98086 1.99360 2.00003 2.00636 2.01043 2.02011 2.02580 2.03228 2.04093 2.04345 2.05298 2.06147 2.06419 2.07169 2.07615 2.08266 2.08457 2.09803 2.10191 2.11972 2.12068 2.13019 2.13326 2.13970 2.14676 2.15278 2.16207 2.16537 2.17042 2.18391 2.18663 2.19054 2.19657 2.20322 2.21084 2.22261 2.22820 2.23113 2.23844 2.24424 2.24732 2.27268 2.27872 2.28395 2.29846 2.30484 2.31972 2.32243 2.33140 2.34171 2.34619 2.35398 2.36653 2.38232 2.39790 2.40407 2.43145 2.44200 2.45210 2.45579 2.46142 2.48140 2.49513 2.50061 2.50394 2.52030 2.54005 2.57831 2.59456 2.60949 2.61283 2.62151 2.64221 2.65286 2.65972 2.67088 2.67977 2.68888 2.71596 2.72145 2.72598 2.72863 2.73707 2.75665 2.76310 2.76977 2.78746 2.80236 2.80801 2.82836 2.83383 2.84451 2.86123 2.86278 2.86829 2.87351 2.87990 2.88305 2.88718 2.89428 2.90976 2.91260 2.91938 2.92570 2.92990 2.93224 2.94005 2.94481 2.94972 2.95769 2.96250 2.97259 2.97653 2.98597 2.98966 2.99365 3.00238 3.00932 3.01182 3.01837 3.02477 3.03279 3.03709 3.04663 3.06767 3.07794 3.08964 3.09603 3.09989 3.10792 3.11410 3.12135 3.13958 3.14334 3.15207 3.15695 3.16104 3.16696 3.18047 3.18501 3.19362 3.20330 3.20504 3.21200 3.21355 3.22098 3.23224 3.23868 3.24252 3.24847 3.25308 3.26333 3.27454 3.27861 3.29052 3.29395 3.29593 3.30693 3.31191 3.32186 3.32583 3.33739 3.33988 3.34517 3.35331 3.35943 3.37072 3.38701 3.39622 3.39769 3.40140 3.41479 3.42196 3.44438 3.46409 3.48771 3.49625 3.50590 3.51207 3.51761 3.52461 3.52994 3.54936 3.55644 3.55799 3.56978 3.57639 3.59076 3.59695 3.60284 3.60706 3.60857 3.62995 3.63534 3.64582 3.64976 3.65145 3.65366 3.66079 3.66719 3.67827 3.70068 3.70970 3.72460 3.73223 3.74143 3.76078 3.77552 3.78783 3.80394 3.81429 3.82148 3.82258 3.83372 3.83844 3.84574 3.85092 3.85241 3.86241 3.88244 3.89673 3.90235 3.90640 3.91690 3.92148 3.93676 3.93988 3.94634 3.95033 3.95412 4.00500 4.02871 4.04822 4.05420 4.06868 4.07130 4.07788 4.08044 4.08345 4.09112 4.10960 4.11543 4.13629 4.14342 4.15814 4.16736 4.17071 4.18170 4.20832 4.22879 4.23760 4.24669 4.25765 4.26099 4.26805 4.26927 4.27527 4.28231 4.28538 4.28870 4.29253 4.29889 4.30343 4.30751 4.31185 4.31470 4.31725 4.32661 4.32804 4.34180 4.34584 4.35292 4.36034 4.37394 4.37902 4.39030 4.39459 4.40022 4.40329 4.40449 4.42409 4.43584 4.45260 4.46475 4.47064 4.47852 4.48148 4.49079 4.49944 4.50859 4.51334 4.51586 4.52306 4.53299 4.53445 4.54569 4.55776 4.57143 4.57660 4.58896 4.60196 4.60383 4.61485 4.61715 4.63029 4.64502 4.65152 4.65916 4.66326 4.67457 4.69040 4.69862 4.69914 4.70629 4.73013 4.74455 4.75794 4.76480 4.78533 4.80230 4.80748 4.83599 4.86448 4.87664 4.89886 4.90842 4.93932 4.95818 4.97175 5.06557 5.07751 5.08654 5.10764 5.10931 5.10996 5.13258 5.13798 5.14885 5.15886 5.17753 5.19134 5.19970 5.21260 5.22282 5.24451 5.25534 5.26033 5.27314 5.28505 5.30751 5.31289 5.35732 5.37365 5.39544 5.39847 5.41169 5.43131 5.43509 5.44122 5.46418 5.47761 5.48467 5.53398 5.53721 5.54105 5.54642 5.55890 5.57988 5.59394 5.59886 5.60472 5.61381 5.63285 5.65352 5.67490 5.68821 5.70313 5.72329 5.73073 5.74208 5.74430 5.75499 5.77748 5.79842 5.79899 5.80012 5.82039 5.83816 5.84372 5.85648 5.85853 5.86108 5.89321 5.92237 5.93532 5.94961 5.97461 5.97873 5.98370 6.00387 6.13436 6.15560 6.25096 6.29623 6.33485 6.33571 6.35942 6.39568 6.40930 6.48336 6.51427 6.55519 6.72509 6.82860 6.95026 7.02171 7.04693 7.11060 7.12906 7.15811 7.17842 7.19126 7.19156 7.19594 7.20462 7.20687 7.21440 7.22827 7.24247 7.33594 7.34577 7.37340 7.38489 7.38496 7.40386 7.41295 7.41661 7.41843 7.42678 7.43425 7.46115 7.46254 7.46583 7.56914 7.59361 7.60522 7.63877 7.65132 7.66858 7.67181 7.68440 7.70164 7.70935 7.73504 7.76416 7.81838 7.85822 7.87498 7.87615 7.88102 7.90494 7.93438 7.94161 7.95928 7.99500 8.09058 8.11225 8.11945 8.18295 8.18891 8.20461 8.21484 8.22082 8.22654 8.24187 8.24961 8.25654 8.29020 8.29241 8.30985 8.36633 8.38360 8.39830 8.40802 8.43067 8.55968 8.63086 8.71030 8.78341 10.18530 10.38271 10.47417 10.50794 10.55810 10.58155 10.72589 10.77171 10.79019 11.00062 11.03067 11.22643 11.33579 11.68726 12.17952 14.26353 14.28276 14.31816 14.38813 14.39212 14.40368 14.40845 14.40997 14.42916 14.44169 14.46406 14.48019 14.49247 14.51076 14.54294 14.54845 14.58589 14.68391 14.72256 14.78800 14.81291 14.82755 14.91683 14.92471 14.95279 15.06705 15.09319 15.23277 17.54108 17.55474 17.79415 24.22104 24.23004 24.24706 24.42110 24.47603 24.49096 24.49542 24.58191 24.68569 25.04895 25.13898 25.28365 25.49998 25.55000 36.19322 36.24959 36.36054 50.17145 50.18750 50.22612 50.26229 50.49308 164.38728 189.39934 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S P O O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.629640 1.114339 -0.780782 -0.526614 -0.565241 -0.575058 -0.724421 -0.658567 -1.047247 -0.710690 0.713613 0.728846 -0.030426 0.296752 1.077555 -0.065614 -0.291121 0.437525 0.184162 0.062085 0.210340 -0.549319 -0.497770 -0.488888 0.222104 0.182897 0.173792 0.149857 0.173375 0.153213 0.186080 0.195181 0.183949 0.157411 0.157804 0.157729 0.154274 0.175556 0.150466 0.148206 0.147647 0.149359 0.148936 0.148347 -0.00000 0.4858 1.8093 -1.0658 2.1554 -130.8831 -145.1251 -162.2400 -14.5177 -4.1331 0.0824 15.1996 0.9577 -16.1573 -14.5177 -4.1331 0.0824 63.2863 26.9122 -12.7187 37.3715 95.4313 -11.0672 -23.7540 3.5142 -1.5733 -5.8825 -14918.2245 -2866.0636 -674.6618 -731.1095 -74.7528 -20.0704 -4.5751 -66.3395 -6.3987 -2678.5072 -2762.1379 -611.6040 15.8193 -27.5249 -4.1755 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ07 APULGAR 2022-12-15T00:00:00.000 0 Single Point pyrazophos CONF267 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1826.0388676 RMSD=3.549e-09 Dipole=0.2721037,0.3818599,-0.7065693 Quadrupole=9.6525661,-1.6293811,-8.023185,-10.8704091,4.3228473,-6.7268714 PG=C01 [X(C14H20N3O5P1S1)] 0 2.9571604299 0.965587881 1.9812063713 0 3.2726065244 0.0107356449 0.3294910477 0 2.0531012177 0.0301813934 -0.765232116 0 3.5622831883 -1.5604104035 0.4277265695 0 4.4627461113 0.5147432287 -0.612489726 0 -5.0364851935 1.2900094486 -1.0008327319 0 -6.0123597984 -0.4463908466 0.0476939581 0 -1.3198566274 -0.0767831578 -0.4507449418 0 -2.0803690009 -2.0194772556 0.7317134614 0 -0.1871083553 0.535952328 -0.8733962322 0 -1.0705944003 -1.2803973552 0.2381986523 0 -3.6210426 -0.3747896065 -0.1323163783 0 -2.5737234421 0.3677451384 -0.633552019 0 -3.3217664289 -1.6059770093 0.5679627339 0 0.7673694206 -0.2890118991 -0.4545620331 0 0.3069417139 -1.426016812 0.2355040775 0 -4.3949856799 -2.4825810625 1.1482881204 0 -5.0094966952 0.1149641685 -0.3313210516 0 4.2845822914 -2.166813949 1.5388586458 0 4.5403886442 1.9034034398 -1.0478714925 0 -6.3462155532 1.8612993533 -1.2488243428 0 5.7702660377 -1.8647410815 1.4798491313 0 5.8399113453 2.0649343207 -1.806268045 0 -6.134117634 3.158679129 -2.0004712831 0 -2.6897495737 1.2978425786 -1.1698916773 0 0.8870329546 -2.2270767063 0.6557368953 0 -5.089776592 -2.8158001763 0.3745590537 0 -3.922708476 -3.3408383519 1.6237349981 0 -4.9980971946 -1.9344833943 1.8751221736 0 4.0848083671 -3.2321916939 1.424347806 0 3.838038448 -1.8184038371 2.473589289 0 4.4998474497 2.5472879522 -0.165192798 0 3.6724682175 2.1111343813 -1.6793139444 0 -6.937021135 1.1426261614 -1.8216871094 0 -6.8459919238 2.0155621853 -0.2896069526 0 6.1864143933 -2.1620414313 0.5152931333 0 6.2852646751 -2.417815158 2.2705035577 0 5.9596203698 -0.7997957699 1.6294125438 0 5.9351086671 3.0960581298 -2.1572866369 0 5.8671553626 1.3989628289 -2.6711095605 0 6.6918552149 1.836994308 -1.1622393179 0 -7.1002424176 3.6257185722 -2.2087012151 0 -5.5343769875 3.8563938602 -1.411759548 0 -5.6264368041 2.9798831773 -2.9509572597