Gaussian 16 GINC-FUENLABRADA APULGAR Optimization sulcotrione CONF12 gas EM64L-G16RevC.01 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 34 34 85 85 556 (5D, 7F) 6-311+G(d,p) 96 96 C1[X(C14H13ClO5S)] C1[X(C14H13ClO5S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 315.6647999999998 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;5;6;7;2;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0S0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4781,-.5515,-2.2098;-4.3316,.129,.1583;4.2736,-1.6282,.5914;1.1413,1.8285,.1175;1.8862,-2.112,1.0166;-4.7403,-.0885,-1.2193;-5.0077,-.529,1.2631;2.5949,-.0135,.2491;4.696,1.923,-.0842;5.0363,.4471,-.2057;3.3395,2.2112,-.709;3.9148,-.4314,.2399;2.2446,1.376,-.086;1.585,-.9905,.6035;.1278,-.6906,.467;-2.5895,-.2311,.2807;-.4719,-.4912,-.7696;-.667,-.7111,1.6048;-1.8297,-.2577,-.8769;-2.0278,-.4747,1.5231;-4.3704,1.8921,.4641;-.2124,-.9077,2.5664;4.6863,2.2123,.9695;5.4717,2.5209,-.5633;5.9349,.1894,.3573;5.2474,.1927,-1.2513;3.3651,1.9722,-1.779;3.0689,3.2631,-.6229;-2.2879,-.1109,-1.8454;-2.6422,-.4958,2.4128;-3.9783,2.1049,1.4558;-3.7856,2.4102,-.2923;-5.4127,2.2036,.4048;3.4365,-2.1199,.8573; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5070209/Gau-9921.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5070209/" chk=/home/apulgar/almacen/pesticidas/27_herbicides/sulcotrione/gaussian/gas/CON #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 sulcotrione CONF12 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 32 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 2 3 3 4 5 8 8 8 9 9 9 9 10 10 10 11 11 11 14 15 15 16 16 17 18 18 19 20 21 21 21 17 6 7 16 21 12 34 13 14 12 13 14 10 11 23 24 12 25 26 13 27 28 15 17 18 19 20 19 20 22 29 30 31 32 33 1.7263 1.4533 1.4529 1.7831 1.7898 1.2979 1.0066 1.2097 1.2325 1.3845 1.4716 1.4491 1.5194 1.5211 1.0928 1.0903 1.4927 1.0913 1.0966 1.5115 1.0966 1.0895 1.494 1.3888 1.3881 1.385 1.385 1.3819 1.3836 1.0817 1.0815 1.0815 1.0874 1.0874 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 16 12 12 12 13 10 10 10 11 11 23 9 9 9 12 12 25 9 9 9 13 13 27 3 3 8 4 4 8 5 5 8 14 14 17 2 2 19 1 1 15 15 15 20 16 16 17 16 16 18 2 2 2 31 31 32 2 2 2 2 2 2 3 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 7 16 21 16 21 21 34 13 14 14 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 8 10 10 8 11 11 8 15 15 17 18 18 19 20 20 15 19 19 20 22 22 17 29 29 18 30 30 31 32 33 32 33 33 121.4763 108.0365 107.6536 108.1213 107.8251 102.0292 106.9794 120.6938 117.5472 121.7586 110.5462 109.649 109.7675 109.7566 110.4946 106.544 112.3041 111.8748 110.1641 109.0037 107.0207 106.178 111.8376 109.7907 111.8369 107.3838 108.722 107.0586 122.6901 114.5709 122.724 122.1396 121.5554 116.304 121.6766 116.8465 121.4719 122.0988 118.7287 118.9957 118.8485 119.5612 121.5903 120.0115 118.8089 121.1755 120.8132 119.3916 119.7937 118.5194 120.8985 120.5782 118.8113 120.7293 120.4524 109.9213 109.8047 107.0451 110.3198 109.7948 109.8977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 21 21 6 6 6 7 7 7 16 16 16 34 34 13 13 14 14 12 12 14 14 12 12 13 13 11 11 11 23 23 23 24 24 24 10 10 10 23 23 23 24 24 24 9 9 25 25 26 26 9 9 27 27 28 28 5 5 8 8 14 14 18 18 14 14 17 17 2 2 20 20 2 2 19 19 1 1 15 15 15 15 22 22 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 12 12 12 12 12 12 13 13 13 13 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 19 20 19 20 19 20 31 32 33 31 32 33 31 32 33 8 10 3 10 3 10 4 11 4 11 5 15 5 15 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 3 8 3 8 3 8 4 8 4 8 4 8 17 18 17 18 1 19 1 19 20 22 20 22 17 29 17 29 18 30 18 30 16 29 16 29 16 30 16 30 18.4057 -161.6939 151.5905 -28.5091 -94.8903 85.01 -174.5407 -53.0008 66.2586 52.7785 174.3184 -66.4222 -60.9603 60.5796 179.839 -0.7154 -179.3375 176.5582 -4.9314 -3.2299 175.2806 -167.8988 12.456 11.8802 -167.765 7.4045 -171.7527 -172.3811 8.4616 -48.9354 -171.8894 70.2531 72.2046 -50.7494 -168.6069 -171.077 65.9691 -51.8885 57.105 -61.9907 179.3202 -63.9711 176.9331 58.2441 178.8189 59.7231 -58.966 -157.6277 23.7507 -33.0725 148.3059 81.3594 -97.2622 141.6725 -38.68 -97.8184 81.8291 17.6914 -162.6611 -112.9518 62.1644 66.2443 -118.6394 -1.3741 177.8837 -176.4778 2.78 -178.281 2.1543 -3.0107 177.4246 177.7694 -2.948 -2.1289 177.1538 -177.9964 2.9589 1.9012 -177.1436 179.0132 -0.2719 -0.2533 -179.5384 0.7188 179.7663 -179.7182 -0.6708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 577 A 556 A 891 577 2009.0487048858 34 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= 556 RedAO= T EigKep= 1.57D-06 NBF= 556 NBsUse= 553 1.00D-06 EigRej= 7.82D-07 NBFU= 553 Berny optimization. local minimum Step number 14 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00217 0.00284 0.00505 0.00707 0.01037 0.01401 0.01563 0.01624 0.01777 0.01952 0.02169 0.02256 0.02276 0.02297 0.02303 0.02312 0.02413 0.02796 0.03350 0.03608 0.03952 0.04451 0.04686 0.05133 0.05672 0.06058 0.06121 0.06369 0.07835 0.08040 0.08909 0.09185 0.09303 0.09417 0.09716 0.10994 0.12362 0.12528 0.14691 0.15906 0.15989 0.16002 0.16021 0.16150 0.17651 0.18697 0.19955 0.21293 0.21468 0.22427 0.24190 0.24488 0.24624 0.24841 0.25017 0.25094 0.25254 0.26004 0.26592 0.27884 0.28838 0.29369 0.30320 0.31283 0.31853 0.32190 0.32869 0.33325 0.34071 0.34121 0.34495 0.34661 0.34811 0.34857 0.34884 0.35113 0.35116 0.35361 0.35793 0.35819 0.35837 0.42827 0.43623 0.44436 0.45427 0.47061 0.48112 0.48755 0.49042 0.52566 0.70791 0.85866 0.88984 0.94545 0.99353 1.05821 -4.42284742e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 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 3.32151 2.77206 2.77183 3.41384 3.41878 2.48050 1.90404 2.30330 2.34931 2.62938 2.80006 2.75612 2.89013 2.89326 2.06947 2.06413 2.83138 2.06446 2.07620 2.87232 2.07559 2.06058 2.83760 2.64090 2.63903 2.62823 2.62815 2.62296 2.62592 2.04666 2.04512 2.04597 2.05780 2.05786 2.06035 2.11879 1.88323 1.87899 1.88126 1.88015 1.79504 1.86400 2.09247 2.06039 2.13029 1.92682 1.90995 1.91870 1.90959 1.93078 1.86696 1.96613 1.96139 1.92572 1.88834 1.85891 1.85730 1.95313 1.91798 1.96081 1.86796 1.88104 1.87901 2.14059 1.98914 2.15323 2.13607 2.11110 2.03601 2.12040 2.03812 2.12464 2.14845 2.05646 2.07636 2.07033 2.08335 2.12942 2.10644 2.06212 2.11443 2.10989 2.07422 2.09902 2.06556 2.10525 2.11223 2.06905 2.09555 2.11834 1.89545 1.89543 1.84790 1.94860 1.93634 1.93644 0.43008 -2.72526 2.74674 -0.40861 -1.55292 1.57492 -3.05086 -0.92861 1.15191 0.91958 3.04183 -1.16083 -1.06477 1.05749 3.13801 -0.01884 -3.13864 3.07501 -0.09043 -0.05751 3.06024 -2.90465 0.23471 0.22749 -2.91633 0.14580 -2.98684 -2.98651 0.16403 -0.83426 -2.97277 1.24064 1.26847 -0.87004 -2.93982 -2.96914 1.17554 -0.89424 0.98753 -1.08520 3.10643 -1.11541 3.09504 1.00348 3.11529 1.04256 -1.04899 -2.76062 0.40294 -0.58159 2.58198 1.40910 -1.71052 2.45041 -0.68899 -1.73065 1.41313 0.28613 -2.85327 -2.01459 1.05969 1.11846 -2.09045 -0.00478 3.11490 -3.07833 0.04135 -3.13479 0.01831 -0.05765 3.09546 3.08780 -0.07199 -0.03966 3.08373 -3.10349 0.06138 0.02387 -3.09445 3.12650 0.00318 0.00628 -3.11704 0.02574 -3.13945 -3.12754 -0.00953 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00000 -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 -0.00000 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 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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-0.00004 0.00001 -0.00013 -0.00009 0.00004 0.00003 0.00004 0.00004 0.00003 0.00004 0.00003 0.00002 0.00003 -0.00005 -0.00005 -0.00002 -0.00005 -0.00006 -0.00002 -0.00003 -0.00004 -0.00001 -0.00003 -0.00008 -0.00002 -0.00007 -0.00004 -0.00009 0.00013 0.00010 0.00014 0.00011 0.00010 0.00007 0.00023 0.00021 0.00019 0.00017 -0.00007 -0.00004 -0.00005 -0.00002 0.00005 0.00003 0.00003 0.00001 -0.00002 0.00001 -0.00000 0.00002 0.00003 0.00002 0.00002 0.00000 0.00004 0.00001 0.00001 -0.00002 -0.00003 -0.00002 -0.00001 0.00000 3.32151 2.77206 2.77182 3.41382 3.41879 2.48053 1.90401 2.30330 2.34928 2.62937 2.80005 2.75613 2.89013 2.89325 2.06947 2.06414 2.83137 2.06446 2.07620 2.87233 2.07559 2.06058 2.83761 2.64089 2.63904 2.62822 2.62816 2.62298 2.62591 2.04666 2.04512 2.04597 2.05780 2.05786 2.06035 2.11877 1.88321 1.87902 1.88125 1.88016 1.79505 1.86406 2.09248 2.06041 2.13026 1.92683 1.90995 1.91871 1.90959 1.93078 1.86695 1.96614 1.96139 1.92572 1.88834 1.85891 1.85729 1.95316 1.91798 1.96082 1.86795 1.88104 1.87898 2.14060 1.98913 2.15324 2.13607 2.11110 2.03602 2.12041 2.03815 2.12460 2.14844 2.05647 2.07636 2.07033 2.08334 2.12943 2.10644 2.06211 2.11444 2.10989 2.07422 2.09902 2.06554 2.10525 2.11224 2.06906 2.09555 2.11834 1.89545 1.89544 1.84790 1.94860 1.93633 1.93644 0.42981 -2.72554 2.74642 -0.40894 -1.55322 1.57461 -3.05085 -0.92859 1.15193 0.91958 3.04183 -1.16083 -1.06477 1.05749 3.13802 -0.01879 -3.13864 3.07509 -0.09029 -0.05752 3.06028 -2.90484 0.23456 0.22740 -2.91638 0.14576 -2.98684 -2.98665 0.16394 -0.83422 -2.97274 1.24068 1.26851 -0.87001 -2.93978 -2.96911 1.17555 -0.89421 0.98748 -1.08526 3.10640 -1.11546 3.09498 1.00346 3.11526 1.04252 -1.04900 -2.76065 0.40287 -0.58161 2.58190 1.40907 -1.71060 2.45054 -0.68889 -1.73051 1.41324 0.28623 -2.85320 -2.01436 1.05991 1.11864 -2.09028 -0.00485 3.11486 -3.07838 0.04133 -3.13475 0.01834 -0.05762 3.09547 3.08779 -0.07198 -0.03966 3.08376 -3.10346 0.06139 0.02389 -3.09444 3.12653 0.00319 0.00629 -3.11706 0.02571 -3.13946 -3.12755 -0.00953 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.000693 0.000156 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.049822e-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 1 2 2 2 2 3 3 4 5 8 8 8 9 9 9 9 10 10 10 11 11 11 14 15 15 16 16 17 18 18 19 20 21 21 21 17 6 7 16 21 12 34 13 14 12 13 14 10 11 23 24 12 25 26 13 27 28 15 17 18 19 20 19 20 22 29 30 31 32 33 1.7577 1.4669 1.4668 1.8065 1.8091 1.3126 1.0076 1.2189 1.2432 1.3914 1.4817 1.4585 1.5294 1.531 1.0951 1.0923 1.4983 1.0925 1.0987 1.52 1.0984 1.0904 1.5016 1.3975 1.3965 1.3908 1.3908 1.388 1.3896 1.083 1.0822 1.0827 1.0889 1.089 1.0903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 16 12 12 12 13 10 10 10 11 11 23 9 9 9 12 12 25 9 9 9 13 13 27 3 3 8 4 4 8 5 5 8 14 14 17 2 2 19 1 1 15 15 15 20 16 16 17 16 16 18 2 2 2 31 31 32 2 2 2 2 2 2 3 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 7 16 21 16 21 21 34 13 14 14 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 8 10 10 8 11 11 8 15 15 17 18 18 19 20 20 15 19 19 20 22 22 17 29 29 18 30 30 31 32 33 32 33 33 121.3977 107.9011 107.6582 107.7884 107.7245 102.8482 106.7995 119.8896 118.0516 122.0567 110.3988 109.4321 109.9333 109.4117 110.6256 106.969 112.6507 112.3794 110.3354 108.1938 106.5079 106.4154 111.9062 109.892 112.346 107.0262 107.7757 107.6594 122.6469 113.9695 123.3711 122.388 120.9571 116.6548 121.49 116.7755 121.7326 123.0972 117.8263 118.9666 118.6211 119.3673 122.0067 120.6899 118.1509 121.1477 120.8879 118.844 120.2648 118.3478 120.6217 121.0221 118.548 120.0662 121.372 108.6013 108.5999 105.8767 111.6468 110.944 110.9499 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 21 21 6 6 6 7 7 7 16 16 16 34 34 13 13 14 14 12 12 14 14 12 12 13 13 11 11 11 23 23 23 24 24 24 10 10 10 23 23 23 24 24 24 9 9 25 25 26 26 9 9 27 27 28 28 5 5 8 8 14 14 18 18 14 14 17 17 2 2 20 20 2 2 19 19 1 1 15 15 15 15 22 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 12 12 12 12 12 12 13 13 13 13 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 19 20 19 20 19 20 31 32 33 31 32 33 31 32 33 8 10 3 10 3 10 4 11 4 11 5 15 5 15 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 3 8 3 8 3 8 4 8 4 8 4 8 17 18 17 18 1 19 1 19 20 22 20 22 17 29 17 29 18 30 18 30 16 29 16 29 16 30 16 24.6418 -156.146 157.3764 -23.4113 -88.9758 90.2365 -174.8015 -53.2052 65.9998 52.6879 174.2842 -66.5108 -61.0066 60.5897 179.7947 -1.0794 -179.8309 176.1849 -5.1813 -3.2952 175.3386 -166.4243 13.4482 13.0344 -167.0932 8.3536 -171.1336 -171.1146 9.3983 -47.7994 -170.3271 71.0833 72.6781 -49.8496 -168.4392 -170.119 67.3534 -51.2362 56.5813 -62.1776 177.9851 -63.9085 177.3327 57.4954 178.4932 59.7344 -60.103 -158.1718 23.087 -33.3225 147.9364 80.7357 -98.0054 140.398 -39.4764 -99.159 80.9666 16.394 -163.4804 -115.4273 60.716 64.0829 -119.7739 -0.2737 178.4705 -176.3751 2.369 -179.6104 1.0494 -3.3032 177.3566 176.9182 -4.1246 -2.2723 176.685 -177.8168 3.5167 1.3678 -177.2987 179.135 0.1821 0.3599 -178.593 1.4746 -179.8771 -179.1946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0412215704 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.6647999999998 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1.501595 0.000000 3.996780 1.806524 7.057061 4.311501 4.934413 2.654141 2.652174 5.213785 7.658361 7.715208 6.527992 6.541739 5.142541 4.271851 2.771397 0.000000 1.757670 4.046482 5.120123 3.002269 3.420198 4.358799 5.018728 3.291166 5.787148 5.657593 4.696425 4.538075 3.391528 2.549433 1.397505 2.386238 0.000000 4.036090 4.056761 5.155603 3.510857 2.963015 5.020274 4.367852 3.621497 6.271234 6.134321 5.523234 4.815828 4.003488 2.482490 1.396513 2.390031 2.406993 0.000000 2.705184 2.757702 6.483157 3.810588 4.608800 2.981385 3.888484 4.602105 6.974900 6.983023 5.763986 5.895867 4.493608 3.820708 2.426158 1.390799 1.388010 2.792427 0.000000 4.544699 2.768025 6.512402 4.213923 4.281106 3.892641 2.989451 4.841840 7.377255 7.374033 6.452534 6.111858 4.966979 3.775345 2.423548 1.390756 2.787709 1.389577 2.432881 0.000000 6.034149 1.809141 9.411942 5.558442 7.522388 2.652330 2.653337 7.269809 9.131703 9.591269 7.829516 8.660833 6.692606 6.673037 5.240891 2.826665 4.737490 4.764789 3.576377 3.599289 0.000000 4.886177 4.917322 4.961484 3.966670 2.830159 5.982018 4.991234 3.758374 6.316474 6.116607 5.802250 4.774374 4.315192 2.647327 2.140693 3.378339 3.383872 1.083047 3.875192 2.149633 5.561627 0.000000 6.003607 9.351744 3.912148 3.668052 5.198828 10.062608 10.104656 3.170674 1.095115 2.157017 2.158211 2.869266 2.799325 4.518521 5.483274 7.757438 6.121017 6.200502 7.256609 7.314805 9.134020 6.095578 0.000000 6.122297 10.181327 4.494899 4.454471 6.113158 10.684772 11.105100 3.950722 1.092293 2.161294 2.171500 3.450857 3.475752 5.407597 6.368415 8.612250 6.704848 7.331969 7.864932 8.402734 9.957650 7.402987 1.758011 0.000000 6.136057 10.318651 2.462706 5.079669 4.715892 10.885414 11.034435 3.355022 2.191982 1.092464 3.476092 2.111996 3.907028 4.527996 5.898264 8.566329 6.574618 6.802077 7.914343 8.102386 10.493525 6.633322 2.464993 2.578354 0.000000 4.978716 9.751934 2.763074 4.659379 4.690823 10.104792 10.645588 3.071773 2.171173 1.098679 2.852956 2.094636 3.452160 4.296493 5.504134 8.044267 5.823122 6.665465 7.154151 7.858824 9.963811 6.772725 3.064405 2.450680 1.754698 0.000000 3.853009 8.191563 4.421823 2.939162 5.191414 8.488919 9.282119 2.949819 2.166758 2.771750 1.098356 3.190598 2.119991 4.212490 4.773366 6.703172 4.678824 5.941380 5.745934 6.815746 8.057521 6.353292 3.067877 2.507875 3.811194 2.671022 0.000000 4.871018 8.104823 5.205513 2.497576 5.769158 8.623020 9.116016 3.436082 2.191475 3.479300 1.090412 3.896222 2.123977 4.687150 5.070645 6.734270 5.167083 5.933743 6.050332 6.711150 7.642636 6.240329 2.509701 2.542660 4.340687 3.847776 1.766925 0.000000 2.843944 2.884009 7.231714 4.453225 5.498275 2.582455 4.202587 5.353434 7.539467 7.586130 6.231981 6.603725 5.124832 4.701997 3.410272 2.153814 2.155485 3.874024 1.082231 3.410159 3.638290 4.956541 7.922863 8.345737 8.570850 7.632624 6.055735 6.464099 0.000000 5.626552 2.891225 7.285699 5.052692 5.017599 4.203323 2.586649 5.718901 8.189889 8.217983 7.327758 6.947439 5.846528 4.643032 3.411166 2.148291 3.870042 2.160914 3.406944 1.082681 3.664240 2.499106 8.018658 9.226600 8.880988 8.775957 7.772391 7.526774 4.293907 0.000000 6.316354 2.390731 9.158510 5.280364 7.301244 3.558078 2.836358 7.028251 8.820399 9.332857 7.610755 8.406699 6.444720 6.462136 5.105691 2.991580 4.881681 4.446558 3.922655 3.342267 1.088940 5.087358 8.697727 9.672537 10.173260 9.816780 7.983606 7.386039 4.243904 3.235332 0.000000 5.467538 2.390734 9.128070 5.044645 7.432167 2.838737 3.558466 6.896466 8.566796 9.096018 7.184013 8.278811 6.174891 6.468563 5.094935 2.987708 4.405380 4.901055 3.310093 3.937830 1.088971 5.784774 8.654789 9.324647 10.050999 9.397174 7.327180 6.948241 3.199444 4.262127 1.801808 0.000000 6.991091 2.353922 10.494573 6.615628 8.568080 2.894097 2.899405 8.357696 10.181670 10.668980 8.858029 9.748728 7.760020 7.746480 6.299452 3.767194 5.752917 5.780839 4.520088 4.544384 1.090292 6.547815 10.180520 10.984361 11.577390 11.027065 9.062878 8.623970 4.435780 4.465613 1.795359 1.795449 0.000000 4.642272 8.189661 1.007575 4.664481 1.586987 8.756808 8.677254 2.363615 4.366634 3.215779 4.632858 1.871551 3.835118 2.211411 3.660890 6.388933 4.595417 4.427033 5.910745 5.782175 8.873429 4.204373 4.542769 5.289341 3.426904 3.615368 4.885107 5.617624 6.715092 6.523056 8.629339 8.677903 9.942623 0.000000 C14H13ClO5S 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 0 315.6647999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;5;6;7;2;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0S0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5186,-.5706,2.2344;-4.3718,-.1196,-.1238;4.2536,1.8981,.1729;1.1782,-1.4808,-1.0213;1.82,2.4688,.0712;-4.7829,-.4937,1.2337;-5.0759,.9253,-.8748;2.5891,.2623,-.2554;4.7519,-1.5632,-.928;5.0692,-.294,-.1359;3.4076,-2.1468,-.4847;3.9122,.6564,-.0812;2.2784,-1.1389,-.6235;1.5455,1.2653,-.0764;.0905,.8951,-.0499;-2.6211,.3228,-.0717;-.4726,.0835,.9386;-.743,1.4578,-1.0189;-1.8297,-.2077,.9415;-2.1012,1.1654,-1.0485;-4.3774,-1.6215,-1.1324;-.3112,2.121,-1.7582;4.7109,-1.3254,-1.9962;5.5517,-2.2951,-.7948;5.9322,.2421,-.5375;5.3164,-.5452,.9047;3.4553,-2.4325,.5747;3.133,-3.0349,-1.0547;-2.2676,-.8179,1.7207;-2.7542,1.5956,-1.7973;-3.9858,-1.3787,-2.1191;-3.7712,-2.3766,-.6343;-5.4195,-1.936,-1.1933;3.4024,2.437,.1876; 0.6229380 0.1327254 0.1278200 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= 571 571 571 571 571 MxSgAt= 34 MxSgA2= 34. 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= 556 RedAO= T EigKep= 1.62D-06 NBF= 556 NBsUse= 553 1.00D-06 EigRej= 8.42D-07 NBFU= 553 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= 571 571 571 571 571 MxSgAt= 34 MxSgA2= 34. 1 2.73003281e+00 -1.33210764e+00 -1.04049864e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 17 16 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006411125 -0.000538695 -0.014038954 0.004545074 0.007590408 0.001391287 0.007750607 -0.010569992 0.002464905 -0.013344381 0.008217190 0.002546012 0.002576355 -0.015568016 0.006136657 -0.004832166 -0.003044159 -0.014290593 -0.007386885 -0.007103890 0.011537538 -0.001577919 -0.000953209 0.001509233 0.003673856 0.003378901 0.000200526 0.003952088 -0.000845069 0.000143724 0.000168539 0.004900115 -0.002512801 0.002189124 0.008409019 -0.003501727 0.009333579 -0.003215432 -0.002735369 -0.004312333 0.010077899 -0.002024615 0.001162880 -0.001521404 0.001271551 0.002099532 -0.002712742 -0.000575842 -0.003303052 0.000529198 0.004021968 0.001038739 -0.000982927 0.005449123 -0.002154169 0.001303310 -0.005027121 -0.001388140 0.000295920 0.005749452 -0.001831469 0.010234422 0.001770210 0.001137702 -0.000405323 0.000623753 -0.000547572 0.000169990 0.001792829 0.001156027 0.001015885 -0.000760637 0.000144437 -0.001517307 0.000878880 -0.000251301 -0.000883030 -0.001337426 -0.000367961 -0.000959060 -0.001187722 -0.001716026 0.000446513 0.000620866 -0.001082066 -0.000022542 -0.000126515 -0.001610562 0.000062145 0.000042415 0.000716865 -0.001828601 0.001707181 0.001108961 -0.001126866 -0.002057672 -0.001441670 -0.001260356 -0.000460968 -0.002017819 -0.001572294 0.000779851 0.015568016 0.004651976 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1776.11986830308 -1776.11987035744 -0.000002054359 -1776.11987012194 0.000000235500 -1776.11987044038 -0.000000318438 -1776.11987044096 -0.000000000583 -1776.11987044166 -0.000000000704 -1776.11987044169 -0.000000000024 -1776.11987044154 0.000000000146 -1776.11987044175 -0.000000000207 -1776.11987044 9 1.770925431112e+03 -8.168504374555e+03 2.628779361430e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323944114 LenY= 11323610608 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) PT31874.200S 2023-04-22T18:01:43.000 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 Cl S O O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.148582 0.746604 -0.253764 -0.188359 -0.229353 -0.168271 -0.155620 1.093322 -0.253908 -0.237435 -0.392861 -0.021092 -0.755987 -0.489994 0.770498 -0.161411 -0.270932 -0.416528 -0.385231 -0.298911 -0.623263 0.136428 0.165542 0.163220 0.187106 0.197222 0.185234 0.180900 0.182451 0.167003 0.204266 0.206522 0.225813 0.342206 -0.00000 -101.57371 -89.05751 -19.19423 -19.15315 -19.12348 -19.12092 -19.12087 -10.30463 -10.30373 -10.28087 -10.26787 -10.23167 -10.22773 -10.21820 -10.21774 -10.21580 -10.21368 -10.21276 -10.20953 -10.20774 -10.19839 -9.48853 -8.12174 -7.25315 -7.24328 -7.24298 -6.08419 -6.08352 -6.08296 -1.12579 -1.11648 -1.07775 -1.06000 -1.01292 -0.92462 -0.87123 -0.86984 -0.81977 -0.79925 -0.78016 -0.76913 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1.00717 1.01989 1.02399 1.04120 1.04535 1.05844 1.07110 1.08334 1.08984 1.09550 1.11157 1.12369 1.13985 1.15027 1.15550 1.16381 1.16712 1.17137 1.17878 1.19324 1.20194 1.20608 1.21634 1.21796 1.22302 1.23396 1.24764 1.25925 1.27161 1.27749 1.28110 1.29157 1.30034 1.30608 1.32434 1.34140 1.34270 1.38055 1.39212 1.39909 1.40947 1.41517 1.42871 1.44146 1.46567 1.47900 1.49586 1.49954 1.50798 1.52019 1.52972 1.53567 1.53929 1.54362 1.55502 1.55952 1.56438 1.57453 1.58075 1.59342 1.60174 1.60646 1.61651 1.63606 1.63998 1.64901 1.66435 1.67574 1.67651 1.68825 1.70199 1.71142 1.71748 1.72599 1.72957 1.73793 1.75546 1.76490 1.76875 1.77075 1.79237 1.79636 1.81737 1.83794 1.85645 1.85925 1.88537 1.88733 1.89926 1.91024 1.91477 1.93073 1.93837 1.94928 1.96136 1.96645 1.98927 1.99280 1.99529 2.00348 2.01383 2.03104 2.04141 2.06867 2.08181 2.09021 2.10732 2.12638 2.14753 2.15964 2.18710 2.18907 2.19974 2.20746 2.21804 2.22494 2.23966 2.27528 2.29369 2.30250 2.31190 2.31893 2.33539 2.37407 2.40787 2.41967 2.43342 2.44061 2.46738 2.49738 2.50204 2.51135 2.52197 2.53206 2.54895 2.55877 2.57384 2.58613 2.60122 2.63232 2.64074 2.65660 2.67509 2.67806 2.68620 2.70405 2.70922 2.71781 2.73451 2.73645 2.74785 2.75939 2.77358 2.77635 2.79797 2.80275 2.81011 2.82341 2.82875 2.83478 2.84148 2.84776 2.85285 2.86336 2.87397 2.88342 2.89938 2.91144 2.91525 2.92738 2.94030 2.95330 2.98776 2.99528 3.00348 3.01053 3.02531 3.04540 3.07262 3.07900 3.10556 3.12826 3.14311 3.16672 3.17438 3.18577 3.18890 3.21204 3.23290 3.24420 3.29115 3.30687 3.31912 3.34417 3.37482 3.38205 3.42557 3.46738 3.51265 3.53905 3.55333 3.58697 3.58837 3.61593 3.64069 3.71131 3.72211 3.73514 3.74381 3.79731 3.81034 3.82618 3.84981 3.86757 3.88783 4.07273 4.09619 4.10019 4.13754 4.21376 4.22328 4.23622 4.39665 4.45038 4.81937 4.98483 5.02969 5.04291 5.07531 5.10150 5.10375 5.11392 5.16661 5.24530 5.26036 5.29677 5.44486 5.69152 5.77308 5.79895 8.15387 9.82850 17.33900 17.41326 17.55155 23.51394 23.66986 23.81215 23.83853 23.87069 23.89189 23.90126 23.90705 23.92277 23.94122 24.00530 24.03770 24.06211 24.14921 25.95462 26.32368 26.76666 49.87955 49.91577 49.92194 49.99492 50.01861 189.26839 215.83195 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 Cl S O O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.158903 0.684930 -0.250828 -0.191121 -0.227864 -0.168424 -0.166908 1.179413 -0.256530 -0.239162 -0.374273 -0.043566 -0.808157 -0.509129 0.651990 -0.036256 -0.299108 -0.323269 -0.383661 -0.355335 -0.599494 0.141690 0.166483 0.164375 0.188500 0.198200 0.185336 0.181814 0.182933 0.171969 0.204813 0.207721 0.227347 0.336670 -0.00000 2.71436278e+00 -1.37974701e+00 -1.00469287e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.8992 -3.5070 -2.5537 8.1498 -140.3293 -138.6271 -136.6691 2.5849 7.8700 -1.1277 -1.7874 -0.0853 1.8727 2.5849 7.8700 -1.1277 249.5691 -20.4120 -3.7406 -11.9204 -111.4226 -50.7510 10.0034 4.2886 -4.1217 -19.6443 -9257.3874 -1371.8622 -937.2214 159.7274 138.5894 18.3289 -10.5304 39.7233 -15.8914 -1663.1349 -1663.9741 -369.9647 103.6980 11.7239 9.7937 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1776.1198704 4.936E-9 5.144E-6 -1.484802,-0.5856601,2.0704621,-4.4461625,-4.1534838,0.221396 C01 [X(C14H13Cl1O5S1)] 2.6928618 1.7345109 0.1443693 -0.000000890 0.000001661 -0.000000469 0.000001738 0.000005323 0.000000827 -0.000001908 -0.000008315 0.000003896 0.000000720 -0.000004080 -0.000001764 -0.000001705 0.000019028 -0.000010451 0.000001523 -0.000004077 0.000000039 0.000000998 -0.000004805 -0.000001467 0.000008692 0.000007432 0.000003207 -0.000002780 0.000000508 -0.000003480 -0.000003731 -0.000001696 0.000003549 0.000003697 -0.000003772 0.000007607 -0.000003180 0.000011859 -0.000011843 -0.000005705 -0.000001189 0.000000732 -0.000004946 -0.000025353 0.000014587 0.000008819 0.000005245 -0.000008217 -0.000003040 -0.000001523 0.000000099 0.000003955 0.000000372 0.000003379 -0.000004720 0.000002129 0.000005213 -0.000009725 0.000001637 -0.000007830 0.000001632 -0.000002491 0.000001697 0.000001274 0.000002439 0.000000020 0.000000254 -0.000001147 -0.000000174 0.000001001 0.000001216 -0.000000315 0.000000674 0.000002283 0.000001417 0.000001083 0.000000451 -0.000000375 0.000001269 -0.000000069 0.000001163 -0.000000217 0.000002197 -0.000001061 -0.000000942 0.000001238 -0.000002095 0.000001596 -0.000001607 0.000000690 -0.000000785 0.000000835 -0.000000918 -0.000000443 0.000000488 -0.000000025 -0.000000321 0.000000437 0.000001116 0.000000522 -0.000000430 0.000000622 0.000005591 -0.000006223 0.000000627 315.6647999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;5;6;7;2;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0S0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4508,-.4864,-2.2618;-4.3648,.1385,.2081;4.3103,-1.6395,.5789;1.1594,1.8536,.1643;1.899,-2.1365,1.0232;-4.82,-.1737,-1.151;-5.0173,-.4444,1.3853;2.6059,-.0216,.2522;4.7255,1.9421,-.0854;5.0635,.4551,-.2028;3.3532,2.2276,-.7014;3.9361,-.4293,.2349;2.26,1.3835,-.0668;1.5904,-1.0087,.6007;.1242,-.7183,.4566;-2.6027,-.2476,.3059;-.4878,-.4738,-.7757;-.6676,-.7753,1.6055;-1.8531,-.2404,-.8655;-2.0332,-.5257,1.5438;-4.3935,1.9376,.3967;-.1974,-1.0077,2.5531;4.7177,2.2316,.9708;5.4984,2.5394,-.574;5.9524,.1841,.3715;5.2776,.1937,-1.2482;3.3664,1.9845,-1.7724;3.0645,3.2746,-.6034;-2.3286,-.0736,-1.8233;-2.6541,-.5659,2.4299;-3.9709,2.1918,1.3676;-3.8236,2.3814,-.4182;-5.4433,2.2266,.3409;3.4764,-2.1365,.8485; Gaussian 16 GINC-FUENLABRADA APULGAR Optimization sulcotrione CONF12 gas EM64L-G16RevC.01 96 C1[X(C14H13ClO5S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.6647999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;5;6;7;2;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0S0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4508,-.4864,-2.2618;-4.3648,.1385,.2081;4.3103,-1.6395,.5789;1.1594,1.8536,.1643;1.899,-2.1365,1.0232;-4.82,-.1737,-1.151;-5.0173,-.4444,1.3853;2.6059,-.0216,.2522;4.7255,1.9421,-.0854;5.0635,.4551,-.2028;3.3532,2.2276,-.7014;3.9361,-.4293,.2349;2.26,1.3835,-.0668;1.5904,-1.0087,.6007;.1242,-.7183,.4566;-2.6027,-.2476,.3059;-.4878,-.4738,-.7757;-.6676,-.7753,1.6055;-1.8531,-.2404,-.8655;-2.0332,-.5257,1.5438;-4.3935,1.9376,.3967;-.1974,-1.0077,2.5531;4.7177,2.2316,.9708;5.4984,2.5394,-.574;5.9524,.1841,.3715;5.2776,.1937,-1.2482;3.3664,1.9845,-1.7724;3.0645,3.2746,-.6034;-2.3286,-.0736,-1.8233;-2.6541,-.5659,2.4299;-3.9709,2.1918,1.3676;-3.8236,2.3814,-.4182;-5.4433,2.2266,.3409;3.4764,-2.1365,.8485; Optimization sulcotrione CONF12 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 32 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/27_herbicides/sulcotrione/gaussian/gas/CONF12/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 2 2 3 3 4 5 8 8 8 9 9 9 9 10 10 10 11 11 11 14 15 15 16 16 17 18 18 19 20 21 21 21 17 6 7 16 21 12 34 13 14 12 13 14 10 11 23 24 12 25 26 13 27 28 15 17 18 19 20 19 20 22 29 30 31 32 33 1.7577 1.4669 1.4668 1.8065 1.8091 1.3126 1.0076 1.2189 1.2432 1.3914 1.4817 1.4585 1.5294 1.531 1.0951 1.0923 1.4983 1.0925 1.0987 1.52 1.0984 1.0904 1.5016 1.3975 1.3965 1.3908 1.3908 1.388 1.3896 1.083 1.0822 1.0827 1.0889 1.089 1.0903 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 6 7 7 16 12 12 12 13 10 10 10 11 11 23 9 9 9 12 12 25 9 9 9 13 13 27 3 3 8 4 4 8 5 5 8 14 14 17 2 2 19 1 1 15 15 15 20 16 16 17 16 16 18 2 2 2 31 31 32 2 2 2 2 2 2 3 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 7 16 21 16 21 21 34 13 14 14 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 8 10 10 8 11 11 8 15 15 17 18 18 19 20 20 15 19 19 20 22 22 17 29 29 18 30 30 31 32 33 32 33 33 121.3977 107.9011 107.6582 107.7884 107.7245 102.8482 106.7995 119.8896 118.0516 122.0567 110.3988 109.4321 109.9333 109.4117 110.6256 106.969 112.6507 112.3794 110.3354 108.1938 106.5079 106.4154 111.9062 109.892 112.346 107.0262 107.7757 107.6594 122.6469 113.9695 123.3711 122.388 120.9571 116.6548 121.49 116.7755 121.7326 123.0972 117.8263 118.9666 118.6211 119.3673 122.0067 120.6899 118.1509 121.1477 120.8879 118.844 120.2648 118.3478 120.6217 121.0221 118.548 120.0662 121.372 108.6013 108.5999 105.8767 111.6468 110.944 110.9499 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 21 21 6 6 6 7 7 7 16 16 16 34 34 13 13 14 14 12 12 14 14 12 12 13 13 11 11 11 23 23 23 24 24 24 10 10 10 23 23 23 24 24 24 9 9 25 25 26 26 9 9 27 27 28 28 5 5 8 8 14 14 18 18 14 14 17 17 2 2 20 20 2 2 19 19 1 1 15 15 15 15 22 22 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 12 12 12 12 12 12 13 13 13 13 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 19 20 19 20 19 20 31 32 33 31 32 33 31 32 33 8 10 3 10 3 10 4 11 4 11 5 15 5 15 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 3 8 3 8 3 8 4 8 4 8 4 8 17 18 17 18 1 19 1 19 20 22 20 22 17 29 17 29 18 30 18 30 16 29 16 29 16 30 16 30 24.6418 -156.146 157.3764 -23.4113 -88.9758 90.2365 -174.8015 -53.2052 65.9998 52.6879 174.2842 -66.5108 -61.0066 60.5897 179.7947 -1.0794 -179.8309 176.1849 -5.1813 -3.2952 175.3386 -166.4243 13.4482 13.0344 -167.0932 8.3536 -171.1336 -171.1146 9.3983 -47.7994 -170.3271 71.0833 72.6781 -49.8496 -168.4392 -170.119 67.3534 -51.2362 56.5813 -62.1776 177.9851 -63.9085 177.3327 57.4954 178.4932 59.7344 -60.103 -158.1718 23.087 -33.3225 147.9364 80.7357 -98.0054 140.398 -39.4764 -99.159 80.9666 16.394 -163.4804 -115.4273 60.716 64.0829 -119.7739 -0.2737 178.4705 -176.3751 2.369 -179.6104 1.0494 -3.3032 177.3566 176.9182 -4.1246 -2.2723 176.685 -177.8168 3.5167 1.3678 -177.2987 179.135 0.1821 0.3599 -178.593 1.4746 -179.8771 -179.1946 -0.5463 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00170 0.00205 0.00271 0.00333 0.00416 0.00995 0.01213 0.01245 0.01492 0.01699 0.01857 0.01975 0.02142 0.02311 0.02536 0.02570 0.02624 0.02711 0.03011 0.03713 0.03781 0.04006 0.04034 0.04115 0.04157 0.04427 0.04641 0.05394 0.06325 0.07382 0.07747 0.08055 0.08172 0.09003 0.09378 0.09692 0.10666 0.11436 0.11566 0.11757 0.12239 0.12343 0.12401 0.15494 0.15646 0.16019 0.16809 0.17048 0.17360 0.18077 0.18810 0.18972 0.19584 0.19740 0.19975 0.20598 0.20872 0.21620 0.21739 0.22997 0.23296 0.24158 0.24713 0.25163 0.26550 0.27425 0.28208 0.29350 0.31144 0.31862 0.32338 0.32504 0.32751 0.33665 0.33912 0.34218 0.34478 0.34626 0.34956 0.35911 0.36157 0.36290 0.38109 0.38443 0.41849 0.43335 0.46315 0.46613 0.49401 0.50817 0.56437 0.57174 0.59940 0.70155 0.80385 1.00838 Angle between quadratic step and forces= 76.51 degrees. 1 2 0.00015930 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 3.32151 2.77206 2.77183 3.41384 3.41878 2.48050 1.90404 2.30330 2.34931 2.62938 2.80006 2.75612 2.89013 2.89326 2.06947 2.06413 2.83138 2.06446 2.07620 2.87232 2.07559 2.06058 2.83760 2.64090 2.63903 2.62823 2.62815 2.62296 2.62592 2.04666 2.04512 2.04597 2.05780 2.05786 2.06035 2.11879 1.88323 1.87899 1.88126 1.88015 1.79504 1.86400 2.09247 2.06039 2.13029 1.92682 1.90995 1.91870 1.90959 1.93078 1.86696 1.96613 1.96139 1.92572 1.88834 1.85891 1.85730 1.95313 1.91798 1.96081 1.86796 1.88104 1.87901 2.14059 1.98914 2.15323 2.13607 2.11110 2.03601 2.12040 2.03812 2.12464 2.14845 2.05646 2.07636 2.07033 2.08335 2.12942 2.10644 2.06212 2.11443 2.10989 2.07422 2.09902 2.06556 2.10525 2.11223 2.06905 2.09555 2.11834 1.89545 1.89543 1.84790 1.94860 1.93634 1.93644 0.43008 -2.72526 2.74674 -0.40861 -1.55292 1.57492 -3.05086 -0.92861 1.15191 0.91958 3.04183 -1.16083 -1.06477 1.05749 3.13801 -0.01884 -3.13864 3.07501 -0.09043 -0.05751 3.06024 -2.90465 0.23471 0.22749 -2.91633 0.14580 -2.98684 -2.98651 0.16403 -0.83426 -2.97277 1.24064 1.26847 -0.87004 -2.93982 -2.96914 1.17554 -0.89424 0.98753 -1.08520 3.10643 -1.11541 3.09504 1.00348 3.11529 1.04256 -1.04899 -2.76062 0.40294 -0.58159 2.58198 1.40910 -1.71052 2.45041 -0.68899 -1.73065 1.41313 0.28613 -2.85327 -2.01459 1.05969 1.11846 -2.09045 -0.00478 3.11490 -3.07833 0.04135 -3.13479 0.01831 -0.05765 3.09546 3.08780 -0.07199 -0.03966 3.08373 -3.10349 0.06138 0.02387 -3.09445 3.12650 0.00318 0.00628 -3.11704 0.02574 -3.13945 -3.12754 -0.00953 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00000 -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 -0.00000 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 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00004 -0.00005 -0.00000 -0.00006 -0.00002 -0.00001 0.00005 0.00000 -0.00002 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00002 0.00002 -0.00000 0.00001 0.00001 0.00007 0.00001 0.00002 -0.00003 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00003 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00004 0.00002 -0.00003 0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00005 -0.00005 -0.00002 0.00002 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00015 -0.00017 -0.00019 -0.00021 -0.00017 -0.00019 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00004 -0.00002 0.00017 0.00023 0.00001 0.00007 -0.00020 -0.00016 -0.00004 0.00001 -0.00004 -0.00001 -0.00020 -0.00017 0.00009 0.00009 0.00012 0.00010 0.00009 0.00012 0.00007 0.00007 0.00010 -0.00003 -0.00004 0.00000 -0.00003 -0.00004 0.00000 -0.00001 -0.00002 0.00002 -0.00013 -0.00019 -0.00014 -0.00019 -0.00016 -0.00022 0.00010 0.00006 0.00011 0.00007 0.00006 0.00002 0.00029 0.00027 0.00027 0.00024 -0.00010 -0.00006 -0.00007 -0.00003 0.00004 0.00002 0.00002 0.00000 -0.00003 -0.00002 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00007 0.00006 0.00003 0.00002 0.00000 0.00001 0.00002 0.00003 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00004 -0.00005 -0.00000 -0.00006 -0.00002 -0.00001 0.00005 0.00000 -0.00002 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00002 0.00002 -0.00000 0.00001 0.00001 0.00007 0.00001 0.00002 -0.00003 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00003 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00004 0.00002 -0.00003 0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00005 -0.00005 -0.00002 0.00002 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00015 -0.00017 -0.00019 -0.00021 -0.00017 -0.00019 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00004 -0.00002 0.00017 0.00023 0.00001 0.00007 -0.00020 -0.00016 -0.00004 0.00001 -0.00004 -0.00001 -0.00020 -0.00017 0.00009 0.00009 0.00012 0.00010 0.00009 0.00012 0.00007 0.00007 0.00010 -0.00003 -0.00004 0.00000 -0.00003 -0.00004 0.00000 -0.00001 -0.00002 0.00002 -0.00013 -0.00019 -0.00014 -0.00019 -0.00016 -0.00022 0.00010 0.00006 0.00011 0.00007 0.00006 0.00002 0.00029 0.00027 0.00027 0.00024 -0.00010 -0.00006 -0.00007 -0.00003 0.00004 0.00002 0.00002 0.00000 -0.00003 -0.00002 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00007 0.00006 0.00003 0.00002 0.00000 0.00001 0.00002 0.00003 3.32152 2.77206 2.77183 3.41381 3.41880 2.48055 1.90399 2.30330 2.34926 2.62935 2.80005 2.75616 2.89013 2.89324 2.06947 2.06414 2.83137 2.06446 2.07620 2.87233 2.07560 2.06058 2.83761 2.64089 2.63904 2.62823 2.62816 2.62297 2.62591 2.04666 2.04511 2.04597 2.05780 2.05786 2.06035 2.11877 1.88321 1.87901 1.88126 1.88016 1.79505 1.86407 2.09248 2.06041 2.13026 1.92683 1.90995 1.91871 1.90959 1.93079 1.86694 1.96614 1.96138 1.92573 1.88834 1.85892 1.85727 1.95315 1.91798 1.96082 1.86795 1.88104 1.87897 2.14061 1.98911 2.15325 2.13608 2.11110 2.03601 2.12041 2.03816 2.12458 2.14843 2.05647 2.07636 2.07033 2.08335 2.12943 2.10642 2.06212 2.11444 2.10988 2.07422 2.09902 2.06554 2.10526 2.11224 2.06906 2.09554 2.11835 1.89545 1.89543 1.84790 1.94860 1.93633 1.93645 0.42993 -2.72543 2.74655 -0.40881 -1.55309 1.57473 -3.05086 -0.92861 1.15192 0.91957 3.04183 -1.16083 -1.06477 1.05748 3.13801 -0.01880 -3.13866 3.07517 -0.09021 -0.05751 3.06030 -2.90485 0.23456 0.22746 -2.91632 0.14576 -2.98685 -2.98671 0.16386 -0.83417 -2.97268 1.24076 1.26857 -0.86995 -2.93970 -2.96906 1.17561 -0.89414 0.98750 -1.08524 3.10643 -1.11545 3.09500 1.00348 3.11529 1.04255 -1.04897 -2.76075 0.40276 -0.58172 2.58179 1.40894 -1.71074 2.45051 -0.68894 -1.73054 1.41320 0.28619 -2.85325 -2.01429 1.05997 1.11872 -2.09021 -0.00487 3.11484 -3.07840 0.04131 -3.13475 0.01834 -0.05763 3.09546 3.08778 -0.07201 -0.03967 3.08373 -3.10347 0.06138 0.02387 -3.09447 3.12656 0.00324 0.00631 -3.11701 0.02574 -3.13943 -3.12752 -0.00950 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.000651 0.000159 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.543238e-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 1 2 2 2 2 3 3 4 5 8 8 8 9 9 9 9 10 10 10 11 11 11 14 15 15 16 16 17 18 18 19 20 21 21 21 17 6 7 16 21 12 34 13 14 12 13 14 10 11 23 24 12 25 26 13 27 28 15 17 18 19 20 19 20 22 29 30 31 32 33 1.7577 1.4669 1.4668 1.8065 1.8091 1.3126 1.0076 1.2189 1.2432 1.3914 1.4817 1.4585 1.5294 1.531 1.0951 1.0923 1.4983 1.0925 1.0987 1.52 1.0984 1.0904 1.5016 1.3975 1.3965 1.3908 1.3908 1.388 1.3896 1.083 1.0822 1.0827 1.0889 1.089 1.0903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 16 12 12 12 13 10 10 10 11 11 23 9 9 9 12 12 25 9 9 9 13 13 27 3 3 8 4 4 8 5 5 8 14 14 17 2 2 19 1 1 15 15 15 20 16 16 17 16 16 18 2 2 2 31 31 32 2 2 2 2 2 2 3 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 7 16 21 16 21 21 34 13 14 14 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 8 10 10 8 11 11 8 15 15 17 18 18 19 20 20 15 19 19 20 22 22 17 29 29 18 30 30 31 32 33 32 33 33 121.3977 107.9011 107.6582 107.7884 107.7245 102.8482 106.7995 119.8896 118.0516 122.0567 110.3988 109.4321 109.9333 109.4117 110.6256 106.969 112.6507 112.3794 110.3354 108.1938 106.5079 106.4154 111.9062 109.892 112.346 107.0262 107.7757 107.6594 122.6469 113.9695 123.3711 122.388 120.9571 116.6548 121.49 116.7755 121.7326 123.0972 117.8263 118.9666 118.6211 119.3673 122.0067 120.6899 118.1509 121.1477 120.8879 118.844 120.2648 118.3478 120.6217 121.0221 118.548 120.0662 121.372 108.6013 108.5999 105.8767 111.6468 110.944 110.9499 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 21 21 6 6 6 7 7 7 16 16 16 34 34 13 13 14 14 12 12 14 14 12 12 13 13 11 11 11 23 23 23 24 24 24 10 10 10 23 23 23 24 24 24 9 9 25 25 26 26 9 9 27 27 28 28 5 5 8 8 14 14 18 18 14 14 17 17 2 2 20 20 2 2 19 19 1 1 15 15 15 15 22 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 16 16 16 16 16 16 21 21 21 21 21 21 21 21 21 12 12 12 12 12 12 13 13 13 13 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 19 20 19 20 19 20 31 32 33 31 32 33 31 32 33 8 10 3 10 3 10 4 11 4 11 5 15 5 15 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 3 8 3 8 3 8 4 8 4 8 4 8 17 18 17 18 1 19 1 19 20 22 20 22 17 29 17 29 18 30 18 30 16 29 16 29 16 30 16 24.6418 -156.146 157.3764 -23.4113 -88.9758 90.2365 -174.8015 -53.2052 65.9998 52.6879 174.2842 -66.5108 -61.0066 60.5897 179.7947 -1.0794 -179.8309 176.1849 -5.1813 -3.2952 175.3386 -166.4243 13.4482 13.0344 -167.0932 8.3536 -171.1336 -171.1146 9.3983 -47.7994 -170.3271 71.0833 72.6781 -49.8496 -168.4392 -170.119 67.3534 -51.2362 56.5813 -62.1776 177.9851 -63.9085 177.3327 57.4954 178.4932 59.7344 -60.103 -158.1718 23.087 -33.3225 147.9364 80.7357 -98.0054 140.398 -39.4764 -99.159 80.9666 16.394 -163.4804 -115.4273 60.716 64.0829 -119.7739 -0.2737 178.4705 -176.3751 2.369 -179.6104 1.0494 -3.3032 177.3566 176.9182 -4.1246 -2.2723 176.685 -177.8168 3.5167 1.3678 -177.2987 179.135 0.1821 0.3599 -178.593 1.4746 -179.8771 -179.1946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 577 A 556 A 556 891 577 85 85 1992.7207809091 34 34 34 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 -0.0410693381 0.000000 5.448026 0.000000 4.928917 8.863204 0.000000 3.444350 5.784519 4.722402 0.000000 3.951052 6.713857 2.501718 4.147890 0.000000 5.395694 1.466913 9.407665 6.449335 7.329787 0.000000 6.572941 1.466787 9.438391 6.702532 7.129544 2.558360 0.000000 3.343643 6.972645 2.372665 2.369791 2.359432 7.558826 7.718535 0.000000 5.376510 9.272109 3.666202 3.575848 5.084487 9.835066 10.138053 2.909037 0.000000 5.138360 9.442596 2.359203 4.163199 4.270073 9.948830 10.244753 2.544482 1.529389 0.000000 4.269049 8.047304 4.184440 2.387860 4.912633 8.530543 9.031036 2.554710 1.531047 2.513056 0.000000 4.287604 8.320332 1.312626 3.595271 2.772272 8.868803 9.027027 1.391407 2.519700 1.498300 2.876696 0.000000 3.404051 6.746380 3.709309 1.218855 3.702497 7.329882 7.642599 1.481729 2.528016 2.956363 1.519969 2.487235 0.000000 3.124876 6.077408 2.792162 2.927270 1.243202 6.697716 6.678040 1.458474 4.359652 3.853721 3.908557 2.443729 2.572289 0.000000 2.747694 4.576827 4.287982 2.787717 2.341430 5.227500 5.231934 2.585664 5.342513 5.119410 4.521655 3.829214 3.041847 1.501595 0.000000 3.996780 1.806524 7.057061 4.311501 4.934413 2.654141 2.652174 5.213785 7.658361 7.715208 6.527992 6.541739 5.142541 4.271851 2.771397 0.000000 1.757670 4.046482 5.120123 3.002269 3.420198 4.358799 5.018728 3.291166 5.787148 5.657593 4.696425 4.538075 3.391528 2.549433 1.397505 2.386238 0.000000 4.036090 4.056761 5.155603 3.510857 2.963015 5.020274 4.367852 3.621497 6.271234 6.134321 5.523234 4.815828 4.003488 2.482490 1.396513 2.390031 2.406993 0.000000 2.705184 2.757702 6.483157 3.810588 4.608800 2.981385 3.888484 4.602105 6.974900 6.983023 5.763986 5.895867 4.493608 3.820708 2.426158 1.390799 1.388010 2.792427 0.000000 4.544699 2.768025 6.512402 4.213923 4.281106 3.892641 2.989451 4.841840 7.377255 7.374033 6.452534 6.111858 4.966979 3.775345 2.423548 1.390756 2.787709 1.389577 2.432881 0.000000 6.034149 1.809141 9.411942 5.558442 7.522388 2.652330 2.653337 7.269809 9.131703 9.591269 7.829516 8.660833 6.692606 6.673037 5.240891 2.826665 4.737490 4.764789 3.576377 3.599289 0.000000 4.886177 4.917322 4.961484 3.966670 2.830159 5.982018 4.991234 3.758374 6.316474 6.116607 5.802250 4.774374 4.315192 2.647327 2.140693 3.378339 3.383872 1.083047 3.875192 2.149633 5.561627 0.000000 6.003607 9.351744 3.912148 3.668052 5.198828 10.062608 10.104656 3.170674 1.095115 2.157017 2.158211 2.869266 2.799325 4.518521 5.483274 7.757438 6.121017 6.200502 7.256609 7.314805 9.134020 6.095578 0.000000 6.122297 10.181327 4.494899 4.454471 6.113158 10.684772 11.105100 3.950722 1.092293 2.161294 2.171500 3.450857 3.475752 5.407597 6.368415 8.612250 6.704848 7.331969 7.864932 8.402734 9.957650 7.402987 1.758011 0.000000 6.136057 10.318651 2.462706 5.079669 4.715892 10.885414 11.034435 3.355022 2.191982 1.092464 3.476092 2.111996 3.907028 4.527996 5.898264 8.566329 6.574618 6.802077 7.914343 8.102386 10.493525 6.633322 2.464993 2.578354 0.000000 4.978716 9.751934 2.763074 4.659379 4.690823 10.104792 10.645588 3.071773 2.171173 1.098679 2.852956 2.094636 3.452160 4.296493 5.504134 8.044267 5.823122 6.665465 7.154151 7.858824 9.963811 6.772725 3.064405 2.450680 1.754698 0.000000 3.853009 8.191563 4.421823 2.939162 5.191414 8.488919 9.282119 2.949819 2.166758 2.771750 1.098356 3.190598 2.119991 4.212490 4.773366 6.703172 4.678824 5.941380 5.745934 6.815746 8.057521 6.353292 3.067877 2.507875 3.811194 2.671022 0.000000 4.871018 8.104823 5.205513 2.497576 5.769158 8.623020 9.116016 3.436082 2.191475 3.479300 1.090412 3.896222 2.123977 4.687150 5.070645 6.734270 5.167083 5.933743 6.050332 6.711150 7.642636 6.240329 2.509701 2.542660 4.340687 3.847776 1.766925 0.000000 2.843944 2.884009 7.231714 4.453225 5.498275 2.582455 4.202587 5.353434 7.539467 7.586130 6.231981 6.603725 5.124832 4.701997 3.410272 2.153814 2.155485 3.874024 1.082231 3.410159 3.638290 4.956541 7.922863 8.345737 8.570850 7.632624 6.055735 6.464099 0.000000 5.626552 2.891225 7.285699 5.052692 5.017599 4.203323 2.586649 5.718901 8.189889 8.217983 7.327758 6.947439 5.846528 4.643032 3.411166 2.148291 3.870042 2.160914 3.406944 1.082681 3.664240 2.499106 8.018658 9.226600 8.880988 8.775957 7.772391 7.526774 4.293907 0.000000 6.316354 2.390731 9.158510 5.280364 7.301244 3.558078 2.836358 7.028251 8.820399 9.332857 7.610755 8.406699 6.444720 6.462136 5.105691 2.991580 4.881681 4.446558 3.922655 3.342267 1.088940 5.087358 8.697727 9.672537 10.173260 9.816780 7.983606 7.386039 4.243904 3.235332 0.000000 5.467538 2.390734 9.128070 5.044645 7.432167 2.838737 3.558466 6.896466 8.566796 9.096018 7.184013 8.278811 6.174891 6.468563 5.094935 2.987708 4.405380 4.901055 3.310093 3.937830 1.088971 5.784774 8.654789 9.324647 10.050999 9.397174 7.327180 6.948241 3.199444 4.262127 1.801808 0.000000 6.991091 2.353922 10.494573 6.615628 8.568080 2.894097 2.899405 8.357696 10.181670 10.668980 8.858029 9.748728 7.760020 7.746480 6.299452 3.767194 5.752917 5.780839 4.520088 4.544384 1.090292 6.547815 10.180520 10.984361 11.577390 11.027065 9.062878 8.623970 4.435780 4.465613 1.795359 1.795449 0.000000 4.642272 8.189661 1.007575 4.664481 1.586987 8.756808 8.677254 2.363615 4.366634 3.215779 4.632858 1.871551 3.835118 2.211411 3.660890 6.388933 4.595417 4.427033 5.910745 5.782175 8.873429 4.204373 4.542769 5.289341 3.426904 3.615368 4.885107 5.617624 6.715092 6.523056 8.629339 8.677903 9.942623 0.000000 C14H13ClO5S 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 0 315.6647999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;5;6;7;2;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0S0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5186,-.5706,2.2344;-4.3718,-.1196,-.1238;4.2536,1.8981,.1729;1.1782,-1.4808,-1.0213;1.82,2.4688,.0712;-4.7829,-.4937,1.2337;-5.0759,.9253,-.8748;2.5891,.2623,-.2554;4.7519,-1.5632,-.928;5.0692,-.294,-.1359;3.4076,-2.1468,-.4847;3.9122,.6564,-.0812;2.2784,-1.1389,-.6235;1.5455,1.2653,-.0764;.0905,.8951,-.0499;-2.6211,.3228,-.0717;-.4726,.0835,.9386;-.743,1.4578,-1.0189;-1.8297,-.2077,.9415;-2.1012,1.1654,-1.0485;-4.3774,-1.6215,-1.1324;-.3112,2.121,-1.7582;4.7109,-1.3254,-1.9962;5.5517,-2.2951,-.7948;5.9322,.2421,-.5375;5.3164,-.5452,.9047;3.4553,-2.4325,.5747;3.133,-3.0349,-1.0547;-2.2676,-.8179,1.7207;-2.7542,1.5956,-1.7973;-3.9858,-1.3787,-2.1191;-3.7712,-2.3766,-.6343;-5.4195,-1.936,-1.1933;3.4024,2.437,.1876; 0.6229380 0.1327254 0.1278200 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= 556 RedAO= T EigKep= 1.62D-06 NBF= 556 NBsUse= 553 1.00D-06 EigRej= 8.42D-07 NBFU= 553 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= 571 571 571 571 571 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1776.11987044183 -1776.11987044 1 1.770925429722e+03 -8.168504374600e+03 2.628779362865e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323944114 LenY= 11323610608 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= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10518 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 780000000 NMat= 102 IRICut= 255 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= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 77.02% of shell-pairs survive, threshold= 0.20 IRatSp=77. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 3.98D-14 1.00D-09 XBig12= 2.97D+02 6.43D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 3.98D-14 1.00D-09 XBig12= 6.69D+01 1.40D+00. 102 vectors produced by pass 2 Test12= 3.98D-14 1.00D-09 XBig12= 5.27D-01 6.59D-02. 102 vectors produced by pass 3 Test12= 3.98D-14 1.00D-09 XBig12= 2.31D-03 3.60D-03. 102 vectors produced by pass 4 Test12= 3.98D-14 1.00D-09 XBig12= 9.53D-06 2.69D-04. 99 vectors produced by pass 5 Test12= 3.98D-14 1.00D-09 XBig12= 2.20D-08 1.31D-05. 51 vectors produced by pass 6 Test12= 3.98D-14 1.00D-09 XBig12= 2.99D-11 5.68D-07. 3 vectors produced by pass 7 Test12= 3.98D-14 1.00D-09 XBig12= 3.81D-14 1.95D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 663 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.803 6.048 185.943 13.776 -9.034 166.045 389.820 18.346 306.178 30.037 -33.105 287.037 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT22916.900S 2023-04-22T18:49:47.000 -101.57371 -89.05751 -19.19423 -19.15315 -19.12348 -19.12092 -19.12087 -10.30463 -10.30373 -10.28087 -10.26787 -10.23167 -10.22773 -10.21820 -10.21774 -10.21580 -10.21368 -10.21276 -10.20953 -10.20774 -10.19839 -9.48853 -8.12174 -7.25315 -7.24328 -7.24298 -6.08419 -6.08352 -6.08296 -1.12579 -1.11648 -1.07775 -1.06000 -1.01292 -0.92462 -0.87123 -0.86984 -0.81977 -0.79925 -0.78016 -0.76913 -0.76628 -0.70216 -0.67518 -0.64570 -0.63363 -0.62954 -0.59669 -0.58690 -0.55563 -0.53159 -0.52021 -0.51653 -0.49851 -0.49565 -0.48994 -0.47868 -0.47671 -0.47283 -0.46414 -0.46276 -0.45520 -0.45142 -0.44751 -0.43871 -0.43165 -0.42746 -0.42020 -0.40928 -0.40105 -0.39272 -0.38780 -0.37858 -0.36950 -0.35852 -0.34511 -0.33838 -0.32972 -0.31346 -0.31313 -0.30070 -0.29035 -0.28202 -0.27945 -0.26323 -0.09571 -0.06792 -0.05327 -0.04332 -0.01640 -0.01116 -0.00116 0.00642 0.01264 0.01530 0.02228 0.02689 0.03522 0.03650 0.04029 0.04450 0.04770 0.05167 0.05468 0.05517 0.05869 0.06528 0.06977 0.07071 0.07781 0.08133 0.08415 0.08507 0.08877 0.09155 0.09256 0.09653 0.09815 0.10275 0.10634 0.10919 0.11174 0.11971 0.12101 0.12403 0.13131 0.13548 0.13887 0.14207 0.14321 0.14920 0.15009 0.15565 0.15643 0.15906 0.16450 0.16764 0.16973 0.17082 0.17799 0.17953 0.18205 0.18701 0.18874 0.19366 0.19491 0.19927 0.20315 0.20501 0.20556 0.21076 0.21177 0.21574 0.21856 0.22203 0.22327 0.22782 0.23217 0.23738 0.23963 0.24555 0.24702 0.24865 0.25271 0.25780 0.26438 0.26865 0.26872 0.27086 0.27343 0.27864 0.28157 0.28444 0.28569 0.29436 0.29742 0.30450 0.30782 0.31003 0.31428 0.32563 0.32687 0.32975 0.33655 0.33839 0.34306 0.34735 0.35000 0.35238 0.35777 0.36314 0.36978 0.37151 0.37674 0.38010 0.38149 0.38648 0.39520 0.39659 0.40098 0.40753 0.41419 0.42381 0.43136 0.43753 0.44391 0.44929 0.46186 0.46964 0.47693 0.47961 0.48416 0.48925 0.49193 0.49461 0.50288 0.51497 0.52115 0.53515 0.53802 0.54598 0.55191 0.56192 0.56787 0.57084 0.58606 0.59040 0.60007 0.60219 0.61040 0.61312 0.61764 0.62931 0.63437 0.64165 0.64895 0.65859 0.66003 0.66450 0.66779 0.67496 0.67512 0.68386 0.68551 0.68923 0.69155 0.69707 0.70601 0.71111 0.71783 0.72192 0.72606 0.73049 0.73685 0.74758 0.75513 0.76309 0.77638 0.78461 0.80116 0.81527 0.81855 0.83144 0.83787 0.84164 0.84908 0.86103 0.86933 0.87777 0.88381 0.88930 0.89543 0.90835 0.91232 0.92173 0.94696 0.94755 0.95736 0.96454 0.97309 0.98812 0.99359 0.99601 1.00255 1.00717 1.01989 1.02399 1.04120 1.04535 1.05844 1.07110 1.08334 1.08984 1.09550 1.11157 1.12369 1.13985 1.15027 1.15550 1.16381 1.16712 1.17137 1.17878 1.19324 1.20194 1.20608 1.21634 1.21796 1.22302 1.23396 1.24764 1.25925 1.27161 1.27749 1.28110 1.29157 1.30034 1.30608 1.32434 1.34140 1.34270 1.38055 1.39212 1.39909 1.40947 1.41517 1.42871 1.44146 1.46567 1.47900 1.49586 1.49954 1.50798 1.52019 1.52972 1.53567 1.53929 1.54362 1.55502 1.55952 1.56438 1.57453 1.58075 1.59342 1.60174 1.60646 1.61651 1.63606 1.63998 1.64901 1.66435 1.67574 1.67651 1.68825 1.70199 1.71142 1.71748 1.72599 1.72957 1.73793 1.75546 1.76490 1.76875 1.77075 1.79237 1.79636 1.81737 1.83794 1.85645 1.85925 1.88537 1.88733 1.89926 1.91024 1.91477 1.93073 1.93837 1.94928 1.96136 1.96645 1.98927 1.99280 1.99529 2.00348 2.01383 2.03104 2.04141 2.06867 2.08181 2.09021 2.10732 2.12638 2.14753 2.15964 2.18710 2.18907 2.19974 2.20746 2.21804 2.22494 2.23966 2.27528 2.29369 2.30250 2.31190 2.31893 2.33539 2.37407 2.40787 2.41967 2.43342 2.44061 2.46738 2.49738 2.50204 2.51135 2.52197 2.53206 2.54895 2.55877 2.57384 2.58613 2.60122 2.63232 2.64074 2.65660 2.67509 2.67806 2.68620 2.70405 2.70922 2.71781 2.73451 2.73645 2.74785 2.75939 2.77358 2.77635 2.79797 2.80275 2.81011 2.82341 2.82875 2.83478 2.84148 2.84776 2.85285 2.86336 2.87397 2.88342 2.89938 2.91144 2.91525 2.92738 2.94030 2.95330 2.98776 2.99528 3.00348 3.01053 3.02531 3.04540 3.07262 3.07900 3.10556 3.12826 3.14311 3.16672 3.17438 3.18577 3.18890 3.21204 3.23290 3.24420 3.29115 3.30687 3.31912 3.34417 3.37482 3.38205 3.42557 3.46738 3.51265 3.53905 3.55333 3.58697 3.58837 3.61593 3.64069 3.71131 3.72211 3.73514 3.74381 3.79731 3.81034 3.82618 3.84981 3.86757 3.88783 4.07273 4.09619 4.10019 4.13754 4.21376 4.22328 4.23622 4.39665 4.45038 4.81937 4.98483 5.02969 5.04291 5.07531 5.10150 5.10375 5.11392 5.16661 5.24530 5.26036 5.29677 5.44486 5.69152 5.77308 5.79895 8.15387 9.82850 17.33900 17.41326 17.55155 23.51394 23.66986 23.81215 23.83853 23.87069 23.89189 23.90126 23.90705 23.92277 23.94122 24.00530 24.03770 24.06211 24.14921 25.95462 26.32368 26.76666 49.87955 49.91577 49.92194 49.99492 50.01861 189.26839 215.83195 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 Cl S O O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.158903 0.684930 -0.250828 -0.191121 -0.227863 -0.168424 -0.166908 1.179413 -0.256530 -0.239162 -0.374273 -0.043566 -0.808157 -0.509129 0.651990 -0.036256 -0.299108 -0.323269 -0.383661 -0.355335 -0.599494 0.141690 0.166483 0.164375 0.188500 0.198200 0.185336 0.181814 0.182933 0.171969 0.204813 0.207721 0.227347 0.336670 -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 Cl S O O O O O C C C C C C C C C C C C C C 0.158903 0.684930 0.085842 -0.191121 -0.227863 -0.168424 -0.166908 1.179413 0.074328 0.147537 -0.007122 -0.043566 -0.808157 -0.509129 0.651990 -0.036256 -0.299108 -0.181579 -0.200728 -0.183366 0.040387 0.00000 2.71436225e+00 -1.37974724e+00 -1.00469172e+00 2.93803062e+02 6.04784825e+00 1.85943020e+02 1.37760100e+01 -9.03353486e+00 1.66044969e+02 -0.6185 -0.0021 -0.0020 0.0015 1.0652 4.2221 24.6960 30.7348 36.7707 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.6952 30.7318 36.7706 48.7339 83.1413 111.2281 117.3162 140.1902 148.1094 157.1039 182.8917 189.9218 217.4933 231.6438 265.2807 278.2759 300.4844 313.1029 343.4072 379.8856 416.4476 425.6745 435.8973 449.4042 459.6816 465.6275 508.3936 511.5782 548.8107 555.0496 591.5212 613.3113 625.3065 679.4649 694.3599 720.2309 730.7155 790.6130 803.0366 840.2525 853.0839 875.3315 913.8019 921.1932 948.8665 971.2615 975.0455 985.4627 1001.8724 1007.4374 1065.7501 1071.6034 1082.8089 1084.5268 1125.5786 1139.9103 1163.7809 1170.8581 1216.9166 1256.8389 1270.2793 1280.1720 1296.8013 1298.6507 1320.0697 1341.7596 1345.8845 1359.8747 1365.3307 1382.0447 1409.3547 1441.5987 1448.9850 1450.1716 1460.8791 1472.7074 1499.6302 1504.9168 1595.6787 1606.0694 1626.2905 1639.8068 1736.9987 2986.0115 3005.8933 3009.0364 3033.6744 3054.3667 3080.2900 3084.1872 3105.6098 3157.0299 3166.4678 3187.6513 3203.8719 3205.6629 6.3367 6.1946 5.8757 5.8035 4.2814 6.5401 5.0838 6.8941 5.3090 6.4729 5.0232 1.1938 4.1915 5.2968 6.0749 3.3398 6.3154 4.7048 5.5173 7.6871 5.4733 7.1358 3.9304 4.4879 4.9532 7.0200 4.1528 6.0384 4.5110 3.9666 4.4791 4.4022 3.6698 6.7096 4.0999 5.9047 5.1845 3.8645 5.1580 3.3851 1.5908 1.6746 1.3928 2.7924 2.9566 1.3360 1.4652 1.3757 1.1732 2.6038 4.0847 2.2551 2.2563 4.9978 6.2520 2.5690 1.2626 1.4046 1.5224 1.9249 1.7949 6.3766 1.8456 2.2130 9.7009 1.2070 1.6763 1.7617 2.2348 1.6490 3.0943 4.0059 1.0517 1.0501 1.1357 1.0822 2.5194 1.0896 7.2861 2.1503 6.1700 9.5255 11.8722 1.0731 1.0707 1.0693 1.0629 1.0278 1.0961 1.0957 1.0939 1.1064 1.1084 1.0889 1.0944 1.0927 0.0023 0.0034 0.0047 0.0081 0.0174 0.0477 0.0412 0.0798 0.0686 0.0941 0.0990 0.0254 0.1168 0.1675 0.2519 0.1524 0.3360 0.2717 0.3833 0.6536 0.5593 0.7618 0.4400 0.5340 0.6167 0.8967 0.6324 0.9311 0.8005 0.7200 0.9234 0.9756 0.8454 1.8251 1.1647 1.8046 1.6310 1.4232 1.9598 1.4081 0.6821 0.7560 0.6852 1.3961 1.5684 0.7426 0.8207 0.7871 0.6938 1.5570 2.7335 1.5257 1.5586 3.4635 4.6668 1.9667 1.0076 1.1345 1.3283 1.7915 1.7065 6.1571 1.8287 2.1990 9.9600 1.2803 1.7890 1.9195 2.4545 1.8557 3.6213 4.9050 1.3010 1.3012 1.4281 1.3828 3.3382 1.4539 10.9304 3.2679 9.6146 15.0911 21.1047 5.6371 5.7001 5.7044 5.7634 5.6494 6.1275 6.1410 6.2164 6.4971 6.5480 6.5190 6.6189 6.6160 1.1913 0.9490 3.4482 1.3179 2.0315 4.5403 3.5221 0.2185 3.5859 0.5674 0.6391 0.2464 1.8830 8.0664 0.5972 0.8648 12.7270 0.4441 0.3762 6.0408 5.4030 13.7987 5.5833 7.1581 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C1[X(C14H13ClO5S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.6647999999998 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oldchk=/home/apulgar/almacen/pesticidas/27_herbicides/sulcotrione/gaussian/gas/ #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 sulcotrione CONF12 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 32 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 577 A 556 A 556 891 577 85 85 1992.7207809091 34 34 34 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 -0.0410693381 0.000000 5.448026 0.000000 4.928917 8.863204 0.000000 3.444350 5.784519 4.722402 0.000000 3.951052 6.713857 2.501718 4.147890 0.000000 5.395694 1.466913 9.407665 6.449335 7.329787 0.000000 6.572941 1.466787 9.438391 6.702532 7.129544 2.558360 0.000000 3.343643 6.972645 2.372665 2.369791 2.359432 7.558826 7.718535 0.000000 5.376510 9.272109 3.666202 3.575848 5.084487 9.835066 10.138053 2.909037 0.000000 5.138360 9.442596 2.359203 4.163199 4.270073 9.948830 10.244753 2.544482 1.529389 0.000000 4.269049 8.047304 4.184440 2.387860 4.912633 8.530543 9.031036 2.554710 1.531047 2.513056 0.000000 4.287604 8.320332 1.312626 3.595271 2.772272 8.868803 9.027027 1.391407 2.519700 1.498300 2.876696 0.000000 3.404051 6.746380 3.709309 1.218855 3.702497 7.329882 7.642599 1.481729 2.528016 2.956363 1.519969 2.487235 0.000000 3.124876 6.077408 2.792162 2.927270 1.243202 6.697716 6.678040 1.458474 4.359652 3.853721 3.908557 2.443729 2.572289 0.000000 2.747694 4.576827 4.287982 2.787717 2.341430 5.227500 5.231934 2.585664 5.342513 5.119410 4.521655 3.829214 3.041847 1.501595 0.000000 3.996780 1.806524 7.057061 4.311501 4.934413 2.654141 2.652174 5.213785 7.658361 7.715208 6.527992 6.541739 5.142541 4.271851 2.771397 0.000000 1.757670 4.046482 5.120123 3.002269 3.420198 4.358799 5.018728 3.291166 5.787148 5.657593 4.696425 4.538075 3.391528 2.549433 1.397505 2.386238 0.000000 4.036090 4.056761 5.155603 3.510857 2.963015 5.020274 4.367852 3.621497 6.271234 6.134321 5.523234 4.815828 4.003488 2.482490 1.396513 2.390031 2.406993 0.000000 2.705184 2.757702 6.483157 3.810588 4.608800 2.981385 3.888484 4.602105 6.974900 6.983023 5.763986 5.895867 4.493608 3.820708 2.426158 1.390799 1.388010 2.792427 0.000000 4.544699 2.768025 6.512402 4.213923 4.281106 3.892641 2.989451 4.841840 7.377255 7.374033 6.452534 6.111858 4.966979 3.775345 2.423548 1.390756 2.787709 1.389577 2.432881 0.000000 6.034149 1.809141 9.411942 5.558442 7.522388 2.652330 2.653337 7.269809 9.131703 9.591269 7.829516 8.660833 6.692606 6.673037 5.240891 2.826665 4.737490 4.764789 3.576377 3.599289 0.000000 4.886177 4.917322 4.961484 3.966670 2.830159 5.982018 4.991234 3.758374 6.316474 6.116607 5.802250 4.774374 4.315192 2.647327 2.140693 3.378339 3.383872 1.083047 3.875192 2.149633 5.561627 0.000000 6.003607 9.351744 3.912148 3.668052 5.198828 10.062608 10.104656 3.170674 1.095115 2.157017 2.158211 2.869266 2.799325 4.518521 5.483274 7.757438 6.121017 6.200502 7.256609 7.314805 9.134020 6.095578 0.000000 6.122297 10.181327 4.494899 4.454471 6.113158 10.684772 11.105100 3.950722 1.092293 2.161294 2.171500 3.450857 3.475752 5.407597 6.368415 8.612250 6.704848 7.331969 7.864932 8.402734 9.957650 7.402987 1.758011 0.000000 6.136057 10.318651 2.462706 5.079669 4.715892 10.885414 11.034435 3.355022 2.191982 1.092464 3.476092 2.111996 3.907028 4.527996 5.898264 8.566329 6.574618 6.802077 7.914343 8.102386 10.493525 6.633322 2.464993 2.578354 0.000000 4.978716 9.751934 2.763074 4.659379 4.690823 10.104792 10.645588 3.071773 2.171173 1.098679 2.852956 2.094636 3.452160 4.296493 5.504134 8.044267 5.823122 6.665465 7.154151 7.858824 9.963811 6.772725 3.064405 2.450680 1.754698 0.000000 3.853009 8.191563 4.421823 2.939162 5.191414 8.488919 9.282119 2.949819 2.166758 2.771750 1.098356 3.190598 2.119991 4.212490 4.773366 6.703172 4.678824 5.941380 5.745934 6.815746 8.057521 6.353292 3.067877 2.507875 3.811194 2.671022 0.000000 4.871018 8.104823 5.205513 2.497576 5.769158 8.623020 9.116016 3.436082 2.191475 3.479300 1.090412 3.896222 2.123977 4.687150 5.070645 6.734270 5.167083 5.933743 6.050332 6.711150 7.642636 6.240329 2.509701 2.542660 4.340687 3.847776 1.766925 0.000000 2.843944 2.884009 7.231714 4.453225 5.498275 2.582455 4.202587 5.353434 7.539467 7.586130 6.231981 6.603725 5.124832 4.701997 3.410272 2.153814 2.155485 3.874024 1.082231 3.410159 3.638290 4.956541 7.922863 8.345737 8.570850 7.632624 6.055735 6.464099 0.000000 5.626552 2.891225 7.285699 5.052692 5.017599 4.203323 2.586649 5.718901 8.189889 8.217983 7.327758 6.947439 5.846528 4.643032 3.411166 2.148291 3.870042 2.160914 3.406944 1.082681 3.664240 2.499106 8.018658 9.226600 8.880988 8.775957 7.772391 7.526774 4.293907 0.000000 6.316354 2.390731 9.158510 5.280364 7.301244 3.558078 2.836358 7.028251 8.820399 9.332857 7.610755 8.406699 6.444720 6.462136 5.105691 2.991580 4.881681 4.446558 3.922655 3.342267 1.088940 5.087358 8.697727 9.672537 10.173260 9.816780 7.983606 7.386039 4.243904 3.235332 0.000000 5.467538 2.390734 9.128070 5.044645 7.432167 2.838737 3.558466 6.896466 8.566796 9.096018 7.184013 8.278811 6.174891 6.468563 5.094935 2.987708 4.405380 4.901055 3.310093 3.937830 1.088971 5.784774 8.654789 9.324647 10.050999 9.397174 7.327180 6.948241 3.199444 4.262127 1.801808 0.000000 6.991091 2.353922 10.494573 6.615628 8.568080 2.894097 2.899405 8.357696 10.181670 10.668980 8.858029 9.748728 7.760020 7.746480 6.299452 3.767194 5.752917 5.780839 4.520088 4.544384 1.090292 6.547815 10.180520 10.984361 11.577390 11.027065 9.062878 8.623970 4.435780 4.465613 1.795359 1.795449 0.000000 4.642272 8.189661 1.007575 4.664481 1.586987 8.756808 8.677254 2.363615 4.366634 3.215779 4.632858 1.871551 3.835118 2.211411 3.660890 6.388933 4.595417 4.427033 5.910745 5.782175 8.873429 4.204373 4.542769 5.289341 3.426904 3.615368 4.885107 5.617624 6.715092 6.523056 8.629339 8.677903 9.942623 0.000000 C14H13ClO5S 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 0 315.6647999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;5;6;7;2;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0S0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5186,-.5706,2.2344;-4.3718,-.1196,-.1238;4.2536,1.8981,.1729;1.1782,-1.4808,-1.0213;1.82,2.4688,.0712;-4.7829,-.4937,1.2337;-5.0759,.9253,-.8748;2.5891,.2623,-.2554;4.7519,-1.5632,-.928;5.0692,-.294,-.1359;3.4076,-2.1468,-.4847;3.9122,.6564,-.0812;2.2784,-1.1389,-.6235;1.5455,1.2653,-.0764;.0905,.8951,-.0499;-2.6211,.3228,-.0717;-.4726,.0835,.9386;-.743,1.4578,-1.0189;-1.8297,-.2077,.9415;-2.1012,1.1654,-1.0485;-4.3774,-1.6215,-1.1324;-.3112,2.121,-1.7582;4.7109,-1.3254,-1.9962;5.5517,-2.2951,-.7948;5.9322,.2421,-.5375;5.3164,-.5452,.9047;3.4553,-2.4325,.5747;3.133,-3.0349,-1.0547;-2.2676,-.8179,1.7207;-2.7542,1.5956,-1.7973;-3.9858,-1.3787,-2.1191;-3.7712,-2.3766,-.6343;-5.4195,-1.936,-1.1933;3.4024,2.437,.1876; 0.6229380 0.1327254 0.1278200 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= 556 RedAO= T EigKep= 1.62D-06 NBF= 556 NBsUse= 553 1.00D-06 EigRej= 8.42D-07 NBFU= 553 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= 571 571 571 571 571 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1776.11987044170 -1776.11987044180 -0.000000000090 -1776.11987044 2 1.770925430616e+03 -8.168504375112e+03 2.628779362483e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323944114 LenY= 11323610608 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. PT294S 2023-04-22T18:50:25.000 -101.57371 -89.05751 -19.19423 -19.15315 -19.12348 -19.12092 -19.12087 -10.30463 -10.30373 -10.28087 -10.26787 -10.23167 -10.22773 -10.21820 -10.21774 -10.21580 -10.21368 -10.21276 -10.20953 -10.20774 -10.19839 -9.48853 -8.12174 -7.25315 -7.24328 -7.24298 -6.08419 -6.08352 -6.08296 -1.12579 -1.11648 -1.07775 -1.06000 -1.01292 -0.92462 -0.87123 -0.86984 -0.81977 -0.79925 -0.78016 -0.76913 -0.76628 -0.70216 -0.67518 -0.64570 -0.63363 -0.62954 -0.59669 -0.58690 -0.55563 -0.53159 -0.52021 -0.51653 -0.49851 -0.49565 -0.48994 -0.47868 -0.47671 -0.47283 -0.46414 -0.46276 -0.45520 -0.45142 -0.44751 -0.43871 -0.43165 -0.42746 -0.42020 -0.40928 -0.40105 -0.39272 -0.38780 -0.37858 -0.36950 -0.35852 -0.34511 -0.33838 -0.32972 -0.31346 -0.31313 -0.30070 -0.29035 -0.28202 -0.27945 -0.26323 -0.09571 -0.06792 -0.05327 -0.04332 -0.01640 -0.01116 -0.00116 0.00642 0.01264 0.01530 0.02228 0.02689 0.03522 0.03650 0.04029 0.04450 0.04770 0.05167 0.05468 0.05517 0.05869 0.06528 0.06977 0.07071 0.07781 0.08133 0.08415 0.08507 0.08877 0.09155 0.09256 0.09653 0.09815 0.10275 0.10634 0.10919 0.11174 0.11971 0.12101 0.12403 0.13131 0.13548 0.13887 0.14207 0.14321 0.14920 0.15009 0.15565 0.15643 0.15906 0.16450 0.16764 0.16973 0.17082 0.17799 0.17953 0.18205 0.18701 0.18874 0.19366 0.19491 0.19927 0.20315 0.20501 0.20556 0.21076 0.21177 0.21574 0.21856 0.22203 0.22327 0.22782 0.23217 0.23738 0.23963 0.24555 0.24702 0.24865 0.25271 0.25780 0.26438 0.26865 0.26872 0.27086 0.27343 0.27864 0.28157 0.28444 0.28569 0.29436 0.29742 0.30450 0.30782 0.31003 0.31428 0.32563 0.32687 0.32975 0.33655 0.33839 0.34306 0.34735 0.35000 0.35238 0.35777 0.36314 0.36978 0.37151 0.37674 0.38010 0.38149 0.38648 0.39520 0.39659 0.40098 0.40753 0.41419 0.42381 0.43136 0.43753 0.44391 0.44929 0.46186 0.46964 0.47693 0.47961 0.48416 0.48925 0.49193 0.49461 0.50288 0.51497 0.52115 0.53515 0.53802 0.54598 0.55191 0.56192 0.56787 0.57084 0.58606 0.59040 0.60007 0.60219 0.61040 0.61312 0.61764 0.62931 0.63437 0.64165 0.64895 0.65859 0.66003 0.66450 0.66779 0.67496 0.67512 0.68386 0.68551 0.68923 0.69155 0.69707 0.70601 0.71111 0.71783 0.72192 0.72606 0.73049 0.73685 0.74758 0.75513 0.76309 0.77638 0.78461 0.80116 0.81527 0.81855 0.83144 0.83787 0.84164 0.84908 0.86103 0.86933 0.87777 0.88381 0.88930 0.89543 0.90835 0.91232 0.92173 0.94696 0.94755 0.95736 0.96454 0.97309 0.98812 0.99359 0.99601 1.00255 1.00717 1.01989 1.02399 1.04120 1.04535 1.05844 1.07110 1.08334 1.08984 1.09550 1.11157 1.12369 1.13985 1.15027 1.15550 1.16381 1.16712 1.17137 1.17878 1.19324 1.20194 1.20608 1.21634 1.21796 1.22302 1.23396 1.24764 1.25925 1.27161 1.27749 1.28110 1.29157 1.30034 1.30608 1.32434 1.34140 1.34270 1.38055 1.39212 1.39909 1.40947 1.41517 1.42871 1.44146 1.46567 1.47900 1.49586 1.49954 1.50798 1.52019 1.52972 1.53567 1.53929 1.54362 1.55502 1.55952 1.56438 1.57453 1.58075 1.59342 1.60174 1.60646 1.61651 1.63606 1.63998 1.64901 1.66435 1.67574 1.67651 1.68825 1.70199 1.71142 1.71748 1.72599 1.72957 1.73793 1.75546 1.76490 1.76875 1.77075 1.79237 1.79636 1.81737 1.83794 1.85645 1.85925 1.88537 1.88733 1.89926 1.91024 1.91477 1.93073 1.93837 1.94928 1.96136 1.96645 1.98927 1.99280 1.99529 2.00348 2.01383 2.03104 2.04141 2.06867 2.08181 2.09021 2.10732 2.12638 2.14753 2.15964 2.18710 2.18907 2.19974 2.20746 2.21804 2.22494 2.23966 2.27528 2.29369 2.30250 2.31190 2.31893 2.33539 2.37407 2.40787 2.41967 2.43342 2.44061 2.46738 2.49738 2.50204 2.51135 2.52197 2.53206 2.54895 2.55877 2.57384 2.58613 2.60122 2.63232 2.64074 2.65660 2.67509 2.67806 2.68620 2.70405 2.70922 2.71781 2.73451 2.73645 2.74785 2.75939 2.77358 2.77635 2.79797 2.80275 2.81011 2.82341 2.82875 2.83478 2.84148 2.84776 2.85285 2.86336 2.87397 2.88342 2.89938 2.91144 2.91525 2.92738 2.94030 2.95330 2.98776 2.99528 3.00348 3.01053 3.02531 3.04540 3.07262 3.07900 3.10556 3.12826 3.14311 3.16672 3.17438 3.18577 3.18890 3.21204 3.23290 3.24420 3.29115 3.30687 3.31912 3.34417 3.37482 3.38205 3.42557 3.46738 3.51265 3.53905 3.55333 3.58697 3.58837 3.61593 3.64069 3.71131 3.72211 3.73514 3.74381 3.79731 3.81034 3.82618 3.84981 3.86757 3.88783 4.07273 4.09619 4.10019 4.13754 4.21376 4.22328 4.23622 4.39665 4.45038 4.81937 4.98483 5.02969 5.04291 5.07531 5.10150 5.10375 5.11392 5.16661 5.24530 5.26036 5.29677 5.44486 5.69152 5.77308 5.79895 8.15387 9.82850 17.33900 17.41326 17.55155 23.51394 23.66986 23.81215 23.83853 23.87069 23.89189 23.90126 23.90705 23.92277 23.94122 24.00530 24.03770 24.06211 24.14921 25.95462 26.32368 26.76666 49.87955 49.91577 49.92194 49.99492 50.01861 189.26839 215.83195 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 Cl S O O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.158903 0.684930 -0.250828 -0.191121 -0.227864 -0.168424 -0.166908 1.179413 -0.256530 -0.239162 -0.374273 -0.043566 -0.808157 -0.509129 0.651990 -0.036256 -0.299108 -0.323269 -0.383661 -0.355335 -0.599494 0.141690 0.166483 0.164375 0.188500 0.198200 0.185336 0.181814 0.182933 0.171969 0.204813 0.207721 0.227347 0.336670 -0.00000 6.8992 -3.5070 -2.5537 8.1498 -140.3293 -138.6271 -136.6691 2.5849 7.8700 -1.1277 -1.7874 -0.0853 1.8727 2.5849 7.8700 -1.1277 249.5691 -20.4120 -3.7406 -11.9204 -111.4226 -50.7510 10.0034 4.2886 -4.1217 -19.6443 -9257.3874 -1371.8622 -937.2214 159.7274 138.5894 18.3289 -10.5304 39.7233 -15.8914 -1663.1348 -1663.9741 -369.9647 103.6980 11.7239 9.7937 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA APULGAR 2023-04-22T00:00:00.000 0 Wavefunction sulcotrione CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1776.1198704 RMSD=8.863e-09 Dipole=2.6928616,1.7345107,0.1443689 Quadrupole=-1.4848014,-0.5856599,2.0704613,-4.4461631,-4.1534828,0.2213958 PG=C01 [X(C14H13Cl1O5S1)] 0 0.4508373334 -0.4864363751 -2.2617502226 0 -4.3648080456 0.1385404851 0.2080576667 0 4.3103027746 -1.6394687771 0.5788942008 0 1.1594486483 1.8535707896 0.1643126738 0 1.8990410574 -2.1364530371 1.0232094626 0 -4.8200258211 -0.1736576604 -1.1510385652 0 -5.0173285092 -0.4443767739 1.3852956204 0 2.6058593821 -0.0215532135 0.2521534617 0 4.7254717265 1.9420736597 -0.0853552185 0 5.0635306422 0.4551474964 -0.2028138829 0 3.3532077489 2.2276337821 -0.701350825 0 3.9360844567 -0.4292521353 0.2349132565 0 2.260006886 1.3834997787 -0.0668004465 0 1.5904004223 -1.0087331111 0.6006704142 0 0.1242319666 -0.7182504107 0.4565972706 0 -2.6027467404 -0.2475901214 0.3058998179 0 -0.4877956174 -0.4737664919 -0.7757455334 0 -0.6676010713 -0.7753005533 1.60550697 0 -1.8530910311 -0.2403666627 -0.8655468133 0 -2.0331927986 -0.5257478398 1.5438168532 0 -4.3934964062 1.9375882204 0.3967241017 0 -0.1974429324 -1.0077310622 2.553092854 0 4.7177247218 2.2316230334 0.9707597625 0 5.4984303323 2.5394363042 -0.574023022 0 5.9524484094 0.1840598065 0.3714809056 0 5.2776188513 0.1936921579 -1.2482341561 0 3.3664291071 1.9844986298 -1.7723771724 0 3.0645345527 3.2745637185 -0.6033540338 0 -2.3286148812 -0.0736076418 -1.8233006047 0 -2.6540946356 -0.5659117892 2.4298558543 0 -3.9708548548 2.1918148684 1.3675656465 0 -3.8235748147 2.3814201933 -0.4181750106 0 -5.4432907838 2.2266437853 0.3409040232 0 3.4763863555 -2.1365444576 0.8485364095 Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C14H13ClO5S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.6647999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;5;6;7;2;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0S0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4508,-.4864,-2.2618;-4.3648,.1385,.2081;4.3103,-1.6395,.5789;1.1594,1.8536,.1643;1.899,-2.1365,1.0232;-4.82,-.1737,-1.151;-5.0173,-.4444,1.3853;2.6059,-.0216,.2522;4.7255,1.9421,-.0854;5.0635,.4551,-.2028;3.3532,2.2276,-.7014;3.9361,-.4293,.2349;2.26,1.3835,-.0668;1.5904,-1.0087,.6007;.1242,-.7183,.4566;-2.6027,-.2476,.3059;-.4878,-.4738,-.7757;-.6676,-.7753,1.6055;-1.8531,-.2404,-.8655;-2.0332,-.5257,1.5438;-4.3935,1.9376,.3967;-.1974,-1.0077,2.5531;4.7177,2.2316,.9708;5.4984,2.5394,-.574;5.9524,.1841,.3715;5.2776,.1937,-1.2482;3.3664,1.9845,-1.7724;3.0645,3.2746,-.6034;-2.3286,-.0736,-1.8233;-2.6541,-.5659,2.4299;-3.9709,2.1918,1.3676;-3.8236,2.3814,-.4182;-5.4433,2.2266,.3409;3.4764,-2.1365,.8485; oldchk=/home/apulgar/almacen/pesticidas/27_herbicides/sulcotrione/gaussian/gas/ #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 sulcotrione CONF12 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 32 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 577 A 556 A 556 891 577 85 85 1992.7207809091 34 34 34 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 -0.0410693381 0.000000 5.448026 0.000000 4.928917 8.863204 0.000000 3.444350 5.784519 4.722402 0.000000 3.951052 6.713857 2.501718 4.147890 0.000000 5.395694 1.466913 9.407665 6.449335 7.329787 0.000000 6.572941 1.466787 9.438391 6.702532 7.129544 2.558360 0.000000 3.343643 6.972645 2.372665 2.369791 2.359432 7.558826 7.718535 0.000000 5.376510 9.272109 3.666202 3.575848 5.084487 9.835066 10.138053 2.909037 0.000000 5.138360 9.442596 2.359203 4.163199 4.270073 9.948830 10.244753 2.544482 1.529389 0.000000 4.269049 8.047304 4.184440 2.387860 4.912633 8.530543 9.031036 2.554710 1.531047 2.513056 0.000000 4.287604 8.320332 1.312626 3.595271 2.772272 8.868803 9.027027 1.391407 2.519700 1.498300 2.876696 0.000000 3.404051 6.746380 3.709309 1.218855 3.702497 7.329882 7.642599 1.481729 2.528016 2.956363 1.519969 2.487235 0.000000 3.124876 6.077408 2.792162 2.927270 1.243202 6.697716 6.678040 1.458474 4.359652 3.853721 3.908557 2.443729 2.572289 0.000000 2.747694 4.576827 4.287982 2.787717 2.341430 5.227500 5.231934 2.585664 5.342513 5.119410 4.521655 3.829214 3.041847 1.501595 0.000000 3.996780 1.806524 7.057061 4.311501 4.934413 2.654141 2.652174 5.213785 7.658361 7.715208 6.527992 6.541739 5.142541 4.271851 2.771397 0.000000 1.757670 4.046482 5.120123 3.002269 3.420198 4.358799 5.018728 3.291166 5.787148 5.657593 4.696425 4.538075 3.391528 2.549433 1.397505 2.386238 0.000000 4.036090 4.056761 5.155603 3.510857 2.963015 5.020274 4.367852 3.621497 6.271234 6.134321 5.523234 4.815828 4.003488 2.482490 1.396513 2.390031 2.406993 0.000000 2.705184 2.757702 6.483157 3.810588 4.608800 2.981385 3.888484 4.602105 6.974900 6.983023 5.763986 5.895867 4.493608 3.820708 2.426158 1.390799 1.388010 2.792427 0.000000 4.544699 2.768025 6.512402 4.213923 4.281106 3.892641 2.989451 4.841840 7.377255 7.374033 6.452534 6.111858 4.966979 3.775345 2.423548 1.390756 2.787709 1.389577 2.432881 0.000000 6.034149 1.809141 9.411942 5.558442 7.522388 2.652330 2.653337 7.269809 9.131703 9.591269 7.829516 8.660833 6.692606 6.673037 5.240891 2.826665 4.737490 4.764789 3.576377 3.599289 0.000000 4.886177 4.917322 4.961484 3.966670 2.830159 5.982018 4.991234 3.758374 6.316474 6.116607 5.802250 4.774374 4.315192 2.647327 2.140693 3.378339 3.383872 1.083047 3.875192 2.149633 5.561627 0.000000 6.003607 9.351744 3.912148 3.668052 5.198828 10.062608 10.104656 3.170674 1.095115 2.157017 2.158211 2.869266 2.799325 4.518521 5.483274 7.757438 6.121017 6.200502 7.256609 7.314805 9.134020 6.095578 0.000000 6.122297 10.181327 4.494899 4.454471 6.113158 10.684772 11.105100 3.950722 1.092293 2.161294 2.171500 3.450857 3.475752 5.407597 6.368415 8.612250 6.704848 7.331969 7.864932 8.402734 9.957650 7.402987 1.758011 0.000000 6.136057 10.318651 2.462706 5.079669 4.715892 10.885414 11.034435 3.355022 2.191982 1.092464 3.476092 2.111996 3.907028 4.527996 5.898264 8.566329 6.574618 6.802077 7.914343 8.102386 10.493525 6.633322 2.464993 2.578354 0.000000 4.978716 9.751934 2.763074 4.659379 4.690823 10.104792 10.645588 3.071773 2.171173 1.098679 2.852956 2.094636 3.452160 4.296493 5.504134 8.044267 5.823122 6.665465 7.154151 7.858824 9.963811 6.772725 3.064405 2.450680 1.754698 0.000000 3.853009 8.191563 4.421823 2.939162 5.191414 8.488919 9.282119 2.949819 2.166758 2.771750 1.098356 3.190598 2.119991 4.212490 4.773366 6.703172 4.678824 5.941380 5.745934 6.815746 8.057521 6.353292 3.067877 2.507875 3.811194 2.671022 0.000000 4.871018 8.104823 5.205513 2.497576 5.769158 8.623020 9.116016 3.436082 2.191475 3.479300 1.090412 3.896222 2.123977 4.687150 5.070645 6.734270 5.167083 5.933743 6.050332 6.711150 7.642636 6.240329 2.509701 2.542660 4.340687 3.847776 1.766925 0.000000 2.843944 2.884009 7.231714 4.453225 5.498275 2.582455 4.202587 5.353434 7.539467 7.586130 6.231981 6.603725 5.124832 4.701997 3.410272 2.153814 2.155485 3.874024 1.082231 3.410159 3.638290 4.956541 7.922863 8.345737 8.570850 7.632624 6.055735 6.464099 0.000000 5.626552 2.891225 7.285699 5.052692 5.017599 4.203323 2.586649 5.718901 8.189889 8.217983 7.327758 6.947439 5.846528 4.643032 3.411166 2.148291 3.870042 2.160914 3.406944 1.082681 3.664240 2.499106 8.018658 9.226600 8.880988 8.775957 7.772391 7.526774 4.293907 0.000000 6.316354 2.390731 9.158510 5.280364 7.301244 3.558078 2.836358 7.028251 8.820399 9.332857 7.610755 8.406699 6.444720 6.462136 5.105691 2.991580 4.881681 4.446558 3.922655 3.342267 1.088940 5.087358 8.697727 9.672537 10.173260 9.816780 7.983606 7.386039 4.243904 3.235332 0.000000 5.467538 2.390734 9.128070 5.044645 7.432167 2.838737 3.558466 6.896466 8.566796 9.096018 7.184013 8.278811 6.174891 6.468563 5.094935 2.987708 4.405380 4.901055 3.310093 3.937830 1.088971 5.784774 8.654789 9.324647 10.050999 9.397174 7.327180 6.948241 3.199444 4.262127 1.801808 0.000000 6.991091 2.353922 10.494573 6.615628 8.568080 2.894097 2.899405 8.357696 10.181670 10.668980 8.858029 9.748728 7.760020 7.746480 6.299452 3.767194 5.752917 5.780839 4.520088 4.544384 1.090292 6.547815 10.180520 10.984361 11.577390 11.027065 9.062878 8.623970 4.435780 4.465613 1.795359 1.795449 0.000000 4.642272 8.189661 1.007575 4.664481 1.586987 8.756808 8.677254 2.363615 4.366634 3.215779 4.632858 1.871551 3.835118 2.211411 3.660890 6.388933 4.595417 4.427033 5.910745 5.782175 8.873429 4.204373 4.542769 5.289341 3.426904 3.615368 4.885107 5.617624 6.715092 6.523056 8.629339 8.677903 9.942623 0.000000 C14H13ClO5S 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 0 315.6647999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;5;6;7;2;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0S0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5186,-.5706,2.2344;-4.3718,-.1196,-.1238;4.2536,1.8981,.1729;1.1782,-1.4808,-1.0213;1.82,2.4688,.0712;-4.7829,-.4937,1.2337;-5.0759,.9253,-.8748;2.5891,.2623,-.2554;4.7519,-1.5632,-.928;5.0692,-.294,-.1359;3.4076,-2.1468,-.4847;3.9122,.6564,-.0812;2.2784,-1.1389,-.6235;1.5455,1.2653,-.0764;.0905,.8951,-.0499;-2.6211,.3228,-.0717;-.4726,.0835,.9386;-.743,1.4578,-1.0189;-1.8297,-.2077,.9415;-2.1012,1.1654,-1.0485;-4.3774,-1.6215,-1.1324;-.3112,2.121,-1.7582;4.7109,-1.3254,-1.9962;5.5517,-2.2951,-.7948;5.9322,.2421,-.5375;5.3164,-.5452,.9047;3.4553,-2.4325,.5747;3.133,-3.0349,-1.0547;-2.2676,-.8179,1.7207;-2.7542,1.5956,-1.7973;-3.9858,-1.3787,-2.1191;-3.7712,-2.3766,-.6343;-5.4195,-1.936,-1.1933;3.4024,2.437,.1876; 0.6229380 0.1327254 0.1278200 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= 556 RedAO= T EigKep= 1.62D-06 NBF= 556 NBsUse= 553 1.00D-06 EigRej= 8.42D-07 NBFU= 553 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= 571 571 571 571 571 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1776.11987044170 -1776.11987044171 -0.000000000013 -1776.11987044 2 1.770925430616e+03 -8.168504375112e+03 2.628779362483e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323944114 LenY= 11323610608 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 3.6934 335.69 0.0189 0.000 82 86 0.13455 84 86 -0.11155 85 86 0.67530 -1775.98413917 2 Singlet-A 4.0126 308.99 0.0036 0.000 79 86 -0.13153 80 86 0.11270 81 86 0.14535 82 86 0.38012 84 86 -0.15826 84 87 -0.12602 85 87 0.40286 85 88 -0.19332 85 89 -0.15576 3 Singlet-A 4.0225 308.23 0.0294 0.000 79 86 0.11856 80 86 -0.10212 81 86 -0.13584 82 86 -0.37308 84 86 0.20200 84 87 -0.11059 85 86 0.17262 85 87 0.37317 85 88 -0.21775 85 89 -0.15792 4 Singlet-A 4.3048 288.02 0.0073 0.000 82 86 0.24016 83 86 -0.27048 84 86 0.56997 5 Singlet-A 4.5421 272.97 0.1820 0.000 79 86 -0.10389 83 86 0.59636 83 87 0.12651 84 86 0.26487 84 87 0.12413 6 Singlet-A 4.7707 259.88 0.0183 0.000 79 86 0.18748 80 86 -0.16394 81 86 -0.25227 82 86 0.17187 83 86 0.15563 84 87 0.16775 85 87 0.30257 85 88 0.41437 7 Singlet-A 4.9118 252.42 0.0392 0.000 79 86 -0.15331 80 86 0.12511 81 86 0.43849 82 86 -0.26330 84 88 -0.11393 85 87 0.22209 85 88 0.29235 8 Singlet-A 5.0342 246.28 0.0169 0.000 83 87 -0.25765 84 87 0.47934 84 88 0.10578 85 89 -0.37119 9 Singlet-A 5.1351 241.45 0.0039 0.000 79 86 0.38964 80 86 -0.34103 81 86 0.38132 81 87 0.17464 10 Singlet-A 5.1589 240.33 0.0249 0.000 82 87 0.34751 84 87 -0.27557 84 88 0.21172 84 89 0.16035 85 87 -0.17909 85 88 0.25497 85 89 -0.32219 PT10425S 2023-04-22T19:12:11.000 -101.57371 -89.05751 -19.19423 -19.15315 -19.12348 -19.12092 -19.12087 -10.30463 -10.30373 -10.28087 -10.26787 -10.23167 -10.22773 -10.21820 -10.21774 -10.21580 -10.21368 -10.21276 -10.20953 -10.20774 -10.19839 -9.48853 -8.12174 -7.25315 -7.24328 -7.24298 -6.08419 -6.08352 -6.08296 -1.12579 -1.11648 -1.07775 -1.06000 -1.01292 -0.92462 -0.87123 -0.86984 -0.81977 -0.79925 -0.78016 -0.76913 -0.76628 -0.70216 -0.67518 -0.64570 -0.63363 -0.62954 -0.59669 -0.58690 -0.55563 -0.53159 -0.52021 -0.51653 -0.49851 -0.49565 -0.48994 -0.47868 -0.47671 -0.47283 -0.46414 -0.46276 -0.45520 -0.45142 -0.44751 -0.43871 -0.43165 -0.42746 -0.42020 -0.40928 -0.40105 -0.39272 -0.38780 -0.37858 -0.36950 -0.35852 -0.34511 -0.33838 -0.32972 -0.31346 -0.31313 -0.30070 -0.29035 -0.28202 -0.27945 -0.26323 -0.09571 -0.06792 -0.05327 -0.04332 -0.01640 -0.01116 -0.00116 0.00642 0.01264 0.01530 0.02228 0.02689 0.03522 0.03650 0.04029 0.04450 0.04770 0.05167 0.05468 0.05517 0.05869 0.06528 0.06977 0.07071 0.07781 0.08133 0.08415 0.08507 0.08877 0.09155 0.09256 0.09653 0.09815 0.10275 0.10634 0.10919 0.11174 0.11971 0.12101 0.12403 0.13131 0.13548 0.13887 0.14207 0.14321 0.14920 0.15009 0.15565 0.15643 0.15906 0.16450 0.16764 0.16973 0.17082 0.17799 0.17953 0.18205 0.18701 0.18874 0.19366 0.19491 0.19927 0.20315 0.20501 0.20556 0.21076 0.21177 0.21574 0.21856 0.22203 0.22327 0.22782 0.23217 0.23738 0.23963 0.24555 0.24702 0.24865 0.25271 0.25780 0.26438 0.26865 0.26872 0.27086 0.27343 0.27864 0.28157 0.28444 0.28569 0.29436 0.29742 0.30450 0.30782 0.31003 0.31428 0.32563 0.32687 0.32975 0.33655 0.33839 0.34306 0.34735 0.35000 0.35238 0.35777 0.36314 0.36978 0.37151 0.37674 0.38010 0.38149 0.38648 0.39520 0.39659 0.40098 0.40753 0.41419 0.42381 0.43136 0.43753 0.44391 0.44929 0.46186 0.46964 0.47693 0.47961 0.48416 0.48925 0.49193 0.49461 0.50288 0.51497 0.52115 0.53515 0.53802 0.54598 0.55191 0.56192 0.56787 0.57084 0.58606 0.59040 0.60007 0.60219 0.61040 0.61312 0.61764 0.62931 0.63437 0.64165 0.64895 0.65859 0.66003 0.66450 0.66779 0.67496 0.67512 0.68386 0.68551 0.68923 0.69155 0.69707 0.70601 0.71111 0.71783 0.72192 0.72606 0.73049 0.73685 0.74758 0.75513 0.76309 0.77638 0.78461 0.80116 0.81527 0.81855 0.83144 0.83787 0.84164 0.84908 0.86103 0.86933 0.87777 0.88381 0.88930 0.89543 0.90835 0.91232 0.92173 0.94696 0.94755 0.95736 0.96454 0.97309 0.98812 0.99359 0.99601 1.00255 1.00717 1.01989 1.02399 1.04120 1.04535 1.05844 1.07110 1.08334 1.08984 1.09550 1.11157 1.12369 1.13985 1.15027 1.15550 1.16381 1.16712 1.17137 1.17878 1.19324 1.20194 1.20608 1.21634 1.21796 1.22302 1.23396 1.24764 1.25925 1.27161 1.27749 1.28110 1.29157 1.30034 1.30608 1.32434 1.34140 1.34270 1.38055 1.39212 1.39909 1.40947 1.41517 1.42871 1.44146 1.46567 1.47900 1.49586 1.49954 1.50798 1.52019 1.52972 1.53567 1.53929 1.54362 1.55502 1.55952 1.56438 1.57453 1.58075 1.59342 1.60174 1.60646 1.61651 1.63606 1.63998 1.64901 1.66435 1.67574 1.67651 1.68825 1.70199 1.71142 1.71748 1.72599 1.72957 1.73793 1.75546 1.76490 1.76875 1.77075 1.79237 1.79636 1.81737 1.83794 1.85645 1.85925 1.88537 1.88733 1.89926 1.91024 1.91477 1.93073 1.93837 1.94928 1.96136 1.96645 1.98927 1.99280 1.99529 2.00348 2.01383 2.03104 2.04141 2.06867 2.08181 2.09021 2.10732 2.12638 2.14753 2.15964 2.18710 2.18907 2.19974 2.20746 2.21804 2.22494 2.23966 2.27528 2.29369 2.30250 2.31190 2.31893 2.33539 2.37407 2.40787 2.41967 2.43342 2.44061 2.46738 2.49738 2.50204 2.51135 2.52197 2.53206 2.54895 2.55877 2.57384 2.58613 2.60122 2.63232 2.64074 2.65660 2.67509 2.67806 2.68620 2.70405 2.70922 2.71781 2.73451 2.73645 2.74785 2.75939 2.77358 2.77635 2.79797 2.80275 2.81011 2.82341 2.82875 2.83478 2.84148 2.84776 2.85285 2.86336 2.87397 2.88342 2.89938 2.91144 2.91525 2.92738 2.94030 2.95330 2.98776 2.99528 3.00348 3.01053 3.02531 3.04540 3.07262 3.07900 3.10556 3.12826 3.14311 3.16672 3.17438 3.18577 3.18890 3.21204 3.23290 3.24420 3.29115 3.30687 3.31912 3.34417 3.37482 3.38205 3.42557 3.46738 3.51265 3.53905 3.55333 3.58697 3.58837 3.61593 3.64069 3.71131 3.72211 3.73514 3.74381 3.79731 3.81034 3.82618 3.84981 3.86757 3.88783 4.07273 4.09619 4.10019 4.13754 4.21376 4.22328 4.23622 4.39665 4.45038 4.81937 4.98483 5.02969 5.04291 5.07531 5.10150 5.10375 5.11392 5.16661 5.24530 5.26036 5.29677 5.44486 5.69152 5.77308 5.79895 8.15387 9.82850 17.33900 17.41326 17.55155 23.51394 23.66986 23.81215 23.83853 23.87069 23.89189 23.90126 23.90705 23.92277 23.94122 24.00530 24.03770 24.06211 24.14921 25.95462 26.32368 26.76666 49.87955 49.91577 49.92194 49.99492 50.01861 189.26839 215.83195 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 Cl S O O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.158903 0.684930 -0.250828 -0.191121 -0.227864 -0.168424 -0.166908 1.179413 -0.256530 -0.239162 -0.374273 -0.043566 -0.808157 -0.509129 0.651990 -0.036256 -0.299108 -0.323269 -0.383661 -0.355335 -0.599494 0.141690 0.166483 0.164375 0.188500 0.198200 0.185336 0.181814 0.182933 0.171969 0.204813 0.207721 0.227347 0.336670 -0.00000 6.8992 -3.5070 -2.5537 8.1498 -140.3293 -138.6271 -136.6691 2.5849 7.8700 -1.1277 -1.7874 -0.0853 1.8727 2.5849 7.8700 -1.1277 249.5691 -20.4120 -3.7406 -11.9204 -111.4226 -50.7510 10.0034 4.2886 -4.1217 -19.6443 -9257.3874 -1371.8622 -937.2214 159.7274 138.5894 18.3289 -10.5304 39.7233 -15.8914 -1663.1348 -1663.9741 -369.9647 103.6980 11.7239 9.7937 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA APULGAR 2023-04-22T00:00:00.000 0 Electronic spectrum sulcotrione CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1776.1198704 RMSD=8.800e-09 PG=C01 [X(C14H13Cl1O5S1)] 0 0.4508373334 -0.4864363751 -2.2617502226 0 -4.3648080456 0.1385404851 0.2080576667 0 4.3103027746 -1.6394687771 0.5788942008 0 1.1594486483 1.8535707896 0.1643126738 0 1.8990410574 -2.1364530371 1.0232094626 0 -4.8200258211 -0.1736576604 -1.1510385652 0 -5.0173285092 -0.4443767739 1.3852956204 0 2.6058593821 -0.0215532135 0.2521534617 0 4.7254717265 1.9420736597 -0.0853552185 0 5.0635306422 0.4551474964 -0.2028138829 0 3.3532077489 2.2276337821 -0.701350825 0 3.9360844567 -0.4292521353 0.2349132565 0 2.260006886 1.3834997787 -0.0668004465 0 1.5904004223 -1.0087331111 0.6006704142 0 0.1242319666 -0.7182504107 0.4565972706 0 -2.6027467404 -0.2475901214 0.3058998179 0 -0.4877956174 -0.4737664919 -0.7757455334 0 -0.6676010713 -0.7753005533 1.60550697 0 -1.8530910311 -0.2403666627 -0.8655468133 0 -2.0331927986 -0.5257478398 1.5438168532 0 -4.3934964062 1.9375882204 0.3967241017 0 -0.1974429324 -1.0077310622 2.553092854 0 4.7177247218 2.2316230334 0.9707597625 0 5.4984303323 2.5394363042 -0.574023022 0 5.9524484094 0.1840598065 0.3714809056 0 5.2776188513 0.1936921579 -1.2482341561 0 3.3664291071 1.9844986298 -1.7723771724 0 3.0645345527 3.2745637185 -0.6033540338 0 -2.3286148812 -0.0736076418 -1.8233006047 0 -2.6540946356 -0.5659117892 2.4298558543 0 -3.9708548548 2.1918148684 1.3675656465 0 -3.8235748147 2.3814201933 -0.4181750106 0 -5.4432907838 2.2266437853 0.3409040232 0 3.4763863555 -2.1365444576 0.8485364095 Gaussian 16 22-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C14H13ClO5S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 315.6647999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;5;6;7;2;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0S0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4508,-.4864,-2.2618;-4.3648,.1385,.2081;4.3103,-1.6395,.5789;1.1594,1.8536,.1643;1.899,-2.1365,1.0232;-4.82,-.1737,-1.151;-5.0173,-.4444,1.3853;2.6059,-.0216,.2522;4.7255,1.9421,-.0854;5.0635,.4551,-.2028;3.3532,2.2276,-.7014;3.9361,-.4293,.2349;2.26,1.3835,-.0668;1.5904,-1.0087,.6007;.1242,-.7183,.4566;-2.6027,-.2476,.3059;-.4878,-.4738,-.7757;-.6676,-.7753,1.6055;-1.8531,-.2404,-.8655;-2.0332,-.5257,1.5438;-4.3935,1.9376,.3967;-.1974,-1.0077,2.5531;4.7177,2.2316,.9708;5.4984,2.5394,-.574;5.9524,.1841,.3715;5.2776,.1937,-1.2482;3.3664,1.9845,-1.7724;3.0645,3.2746,-.6034;-2.3286,-.0736,-1.8233;-2.6541,-.5659,2.4299;-3.9709,2.1918,1.3676;-3.8236,2.3814,-.4182;-5.4433,2.2266,.3409;3.4764,-2.1365,.8485; oldchk=/home/apulgar/almacen/pesticidas/27_herbicides/sulcotrione/gaussian/gas/ #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 sulcotrione CONF12 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 32 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1078 A 952 A 952 1392 1078 85 85 1992.7207809091 34 34 34 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 -0.0410693381 0.000000 5.448026 0.000000 4.928917 8.863204 0.000000 3.444350 5.784519 4.722402 0.000000 3.951052 6.713857 2.501718 4.147890 0.000000 5.395694 1.466913 9.407665 6.449335 7.329787 0.000000 6.572941 1.466787 9.438391 6.702532 7.129544 2.558360 0.000000 3.343643 6.972645 2.372665 2.369791 2.359432 7.558826 7.718535 0.000000 5.376510 9.272109 3.666202 3.575848 5.084487 9.835066 10.138053 2.909037 0.000000 5.138360 9.442596 2.359203 4.163199 4.270073 9.948830 10.244753 2.544482 1.529389 0.000000 4.269049 8.047304 4.184440 2.387860 4.912633 8.530543 9.031036 2.554710 1.531047 2.513056 0.000000 4.287604 8.320332 1.312626 3.595271 2.772272 8.868803 9.027027 1.391407 2.519700 1.498300 2.876696 0.000000 3.404051 6.746380 3.709309 1.218855 3.702497 7.329882 7.642599 1.481729 2.528016 2.956363 1.519969 2.487235 0.000000 3.124876 6.077408 2.792162 2.927270 1.243202 6.697716 6.678040 1.458474 4.359652 3.853721 3.908557 2.443729 2.572289 0.000000 2.747694 4.576827 4.287982 2.787717 2.341430 5.227500 5.231934 2.585664 5.342513 5.119410 4.521655 3.829214 3.041847 1.501595 0.000000 3.996780 1.806524 7.057061 4.311501 4.934413 2.654141 2.652174 5.213785 7.658361 7.715208 6.527992 6.541739 5.142541 4.271851 2.771397 0.000000 1.757670 4.046482 5.120123 3.002269 3.420198 4.358799 5.018728 3.291166 5.787148 5.657593 4.696425 4.538075 3.391528 2.549433 1.397505 2.386238 0.000000 4.036090 4.056761 5.155603 3.510857 2.963015 5.020274 4.367852 3.621497 6.271234 6.134321 5.523234 4.815828 4.003488 2.482490 1.396513 2.390031 2.406993 0.000000 2.705184 2.757702 6.483157 3.810588 4.608800 2.981385 3.888484 4.602105 6.974900 6.983023 5.763986 5.895867 4.493608 3.820708 2.426158 1.390799 1.388010 2.792427 0.000000 4.544699 2.768025 6.512402 4.213923 4.281106 3.892641 2.989451 4.841840 7.377255 7.374033 6.452534 6.111858 4.966979 3.775345 2.423548 1.390756 2.787709 1.389577 2.432881 0.000000 6.034149 1.809141 9.411942 5.558442 7.522388 2.652330 2.653337 7.269809 9.131703 9.591269 7.829516 8.660833 6.692606 6.673037 5.240891 2.826665 4.737490 4.764789 3.576377 3.599289 0.000000 4.886177 4.917322 4.961484 3.966670 2.830159 5.982018 4.991234 3.758374 6.316474 6.116607 5.802250 4.774374 4.315192 2.647327 2.140693 3.378339 3.383872 1.083047 3.875192 2.149633 5.561627 0.000000 6.003607 9.351744 3.912148 3.668052 5.198828 10.062608 10.104656 3.170674 1.095115 2.157017 2.158211 2.869266 2.799325 4.518521 5.483274 7.757438 6.121017 6.200502 7.256609 7.314805 9.134020 6.095578 0.000000 6.122297 10.181327 4.494899 4.454471 6.113158 10.684772 11.105100 3.950722 1.092293 2.161294 2.171500 3.450857 3.475752 5.407597 6.368415 8.612250 6.704848 7.331969 7.864932 8.402734 9.957650 7.402987 1.758011 0.000000 6.136057 10.318651 2.462706 5.079669 4.715892 10.885414 11.034435 3.355022 2.191982 1.092464 3.476092 2.111996 3.907028 4.527996 5.898264 8.566329 6.574618 6.802077 7.914343 8.102386 10.493525 6.633322 2.464993 2.578354 0.000000 4.978716 9.751934 2.763074 4.659379 4.690823 10.104792 10.645588 3.071773 2.171173 1.098679 2.852956 2.094636 3.452160 4.296493 5.504134 8.044267 5.823122 6.665465 7.154151 7.858824 9.963811 6.772725 3.064405 2.450680 1.754698 0.000000 3.853009 8.191563 4.421823 2.939162 5.191414 8.488919 9.282119 2.949819 2.166758 2.771750 1.098356 3.190598 2.119991 4.212490 4.773366 6.703172 4.678824 5.941380 5.745934 6.815746 8.057521 6.353292 3.067877 2.507875 3.811194 2.671022 0.000000 4.871018 8.104823 5.205513 2.497576 5.769158 8.623020 9.116016 3.436082 2.191475 3.479300 1.090412 3.896222 2.123977 4.687150 5.070645 6.734270 5.167083 5.933743 6.050332 6.711150 7.642636 6.240329 2.509701 2.542660 4.340687 3.847776 1.766925 0.000000 2.843944 2.884009 7.231714 4.453225 5.498275 2.582455 4.202587 5.353434 7.539467 7.586130 6.231981 6.603725 5.124832 4.701997 3.410272 2.153814 2.155485 3.874024 1.082231 3.410159 3.638290 4.956541 7.922863 8.345737 8.570850 7.632624 6.055735 6.464099 0.000000 5.626552 2.891225 7.285699 5.052692 5.017599 4.203323 2.586649 5.718901 8.189889 8.217983 7.327758 6.947439 5.846528 4.643032 3.411166 2.148291 3.870042 2.160914 3.406944 1.082681 3.664240 2.499106 8.018658 9.226600 8.880988 8.775957 7.772391 7.526774 4.293907 0.000000 6.316354 2.390731 9.158510 5.280364 7.301244 3.558078 2.836358 7.028251 8.820399 9.332857 7.610755 8.406699 6.444720 6.462136 5.105691 2.991580 4.881681 4.446558 3.922655 3.342267 1.088940 5.087358 8.697727 9.672537 10.173260 9.816780 7.983606 7.386039 4.243904 3.235332 0.000000 5.467538 2.390734 9.128070 5.044645 7.432167 2.838737 3.558466 6.896466 8.566796 9.096018 7.184013 8.278811 6.174891 6.468563 5.094935 2.987708 4.405380 4.901055 3.310093 3.937830 1.088971 5.784774 8.654789 9.324647 10.050999 9.397174 7.327180 6.948241 3.199444 4.262127 1.801808 0.000000 6.991091 2.353922 10.494573 6.615628 8.568080 2.894097 2.899405 8.357696 10.181670 10.668980 8.858029 9.748728 7.760020 7.746480 6.299452 3.767194 5.752917 5.780839 4.520088 4.544384 1.090292 6.547815 10.180520 10.984361 11.577390 11.027065 9.062878 8.623970 4.435780 4.465613 1.795359 1.795449 0.000000 4.642272 8.189661 1.007575 4.664481 1.586987 8.756808 8.677254 2.363615 4.366634 3.215779 4.632858 1.871551 3.835118 2.211411 3.660890 6.388933 4.595417 4.427033 5.910745 5.782175 8.873429 4.204373 4.542769 5.289341 3.426904 3.615368 4.885107 5.617624 6.715092 6.523056 8.629339 8.677903 9.942623 0.000000 C14H13ClO5S 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 0 315.6647999999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;5;6;7;2;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0S0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5186,-.5706,2.2344;-4.3718,-.1196,-.1238;4.2536,1.8981,.1729;1.1782,-1.4808,-1.0213;1.82,2.4688,.0712;-4.7829,-.4937,1.2337;-5.0759,.9253,-.8748;2.5891,.2623,-.2554;4.7519,-1.5632,-.928;5.0692,-.294,-.1359;3.4076,-2.1468,-.4847;3.9122,.6564,-.0812;2.2784,-1.1389,-.6235;1.5455,1.2653,-.0764;.0905,.8951,-.0499;-2.6211,.3228,-.0717;-.4726,.0835,.9386;-.743,1.4578,-1.0189;-1.8297,-.2077,.9415;-2.1012,1.1654,-1.0485;-4.3774,-1.6215,-1.1324;-.3112,2.121,-1.7582;4.7109,-1.3254,-1.9962;5.5517,-2.2951,-.7948;5.9322,.2421,-.5375;5.3164,-.5452,.9047;3.4553,-2.4325,.5747;3.133,-3.0349,-1.0547;-2.2676,-.8179,1.7207;-2.7542,1.5956,-1.7973;-3.9858,-1.3787,-2.1191;-3.7712,-2.3766,-.6343;-5.4195,-1.936,-1.1933;3.4024,2.437,.1876; 0.6229380 0.1327254 0.1278200 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= 952 RedAO= T EigKep= 1.10D-06 NBF= 952 NBsUse= 948 1.00D-06 EigRej= 9.70D-07 NBFU= 948 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= 1057 1057 1057 1057 1057 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1776.12333061634 -1776.23328962478 -0.109959008442 -1776.22915293518 0.004136689596 -1776.23594801306 -0.006795077878 -1776.23610792293 -0.000159909866 -1776.23612527849 -0.000017355562 -1776.23612931471 -0.000004036222 -1776.23612970410 -0.000000389392 -1776.23612974545 -0.000000041341 -1776.23612974961 -0.000000004165 -1776.23612974999 -0.000000000377 -1776.23612974990 0.000000000090 -1776.23612974995 -0.000000000057 -1776.23612975 13 1.770473880878e+03 -8.168993498753e+03 2.629603776554e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322278318 LenY= 11321115156 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. PT11629.200S 2023-04-22T19:36:26.000 -101.57078 -89.03939 -19.19242 -19.15073 -19.12134 -19.12050 -19.12042 -10.30141 -10.29990 -10.27730 -10.26455 -10.22761 -10.22497 -10.21446 -10.21356 -10.21310 -10.21074 -10.20974 -10.20622 -10.20573 -10.19607 -9.48575 -8.09765 -7.24963 -7.24092 -7.24057 -6.06038 -6.05999 -6.05969 -1.12103 -1.10282 -1.07258 -1.05514 -1.00310 -0.92040 -0.86824 -0.86594 -0.81561 -0.79531 -0.77500 -0.76566 -0.76390 -0.69757 -0.67190 -0.64227 -0.62964 -0.62604 -0.59284 -0.58410 -0.55162 -0.52643 -0.51689 -0.51342 -0.49584 -0.49168 -0.48444 -0.47546 -0.47321 -0.47063 -0.46190 -0.45962 -0.45280 -0.44868 -0.44532 -0.43600 -0.42915 -0.42566 -0.41659 -0.40720 -0.39934 -0.38972 -0.38600 -0.37678 -0.36817 -0.35714 -0.34493 -0.33744 -0.33064 -0.31448 -0.31166 -0.30025 -0.28856 -0.28025 -0.27778 -0.26161 -0.09390 -0.06697 -0.05245 -0.04245 -0.01657 -0.01139 -0.00128 0.00633 0.01164 0.01479 0.02162 0.02664 0.03512 0.03564 0.03992 0.04361 0.04700 0.05055 0.05400 0.05432 0.05706 0.06388 0.06894 0.06970 0.07678 0.08017 0.08391 0.08421 0.08782 0.08968 0.09066 0.09555 0.09615 0.10057 0.10484 0.10766 0.10975 0.11780 0.11991 0.12130 0.12924 0.13303 0.13737 0.13950 0.14067 0.14674 0.14708 0.15238 0.15376 0.15763 0.16100 0.16466 0.16581 0.16778 0.17277 0.17520 0.18061 0.18281 0.18481 0.18920 0.19051 0.19550 0.19750 0.20100 0.20164 0.20684 0.20784 0.21215 0.21307 0.21589 0.21707 0.22146 0.22573 0.22839 0.23300 0.23674 0.23890 0.24173 0.24208 0.24412 0.25711 0.25906 0.26058 0.26168 0.26332 0.26964 0.27240 0.27441 0.27807 0.28011 0.28996 0.29087 0.29361 0.29492 0.30160 0.30632 0.30669 0.31445 0.31553 0.31782 0.31843 0.32190 0.32523 0.33027 0.33260 0.33297 0.34227 0.34299 0.34581 0.35311 0.35473 0.35837 0.36345 0.36438 0.36469 0.37078 0.37329 0.37717 0.38181 0.38479 0.38877 0.39343 0.39610 0.39942 0.40311 0.41369 0.41498 0.41778 0.42358 0.42571 0.43106 0.43342 0.43805 0.44323 0.44679 0.45007 0.45264 0.45552 0.46313 0.47057 0.47601 0.48225 0.48515 0.48872 0.49864 0.50240 0.50825 0.51073 0.51479 0.51797 0.52261 0.52518 0.52748 0.53612 0.54280 0.54731 0.54983 0.55230 0.55893 0.56228 0.56417 0.57134 0.57239 0.57684 0.58199 0.58673 0.58941 0.59046 0.59715 0.60081 0.60466 0.60835 0.61317 0.61860 0.62132 0.62913 0.63631 0.63762 0.64134 0.64781 0.65145 0.65878 0.66333 0.66432 0.66969 0.67043 0.67413 0.67641 0.68081 0.68272 0.68941 0.69708 0.70194 0.70661 0.70814 0.70996 0.71778 0.72629 0.73319 0.73794 0.74435 0.75039 0.75398 0.75754 0.76943 0.77777 0.77885 0.78328 0.78781 0.79354 0.79608 0.80629 0.81081 0.82069 0.82629 0.83044 0.83373 0.83818 0.84837 0.85451 0.85735 0.86831 0.87852 0.88071 0.89821 0.90364 0.90788 0.91350 0.91413 0.92101 0.92567 0.93246 0.94078 0.95228 0.95869 0.96518 0.97326 0.97886 0.98490 0.98729 0.99441 1.00022 1.00409 1.01230 1.01445 1.02076 1.02369 1.03061 1.03407 1.03792 1.04679 1.05014 1.05475 1.05760 1.05994 1.07987 1.08312 1.08661 1.09600 1.10032 1.10787 1.11625 1.11705 1.11850 1.12372 1.12836 1.13189 1.13632 1.14044 1.14610 1.15343 1.15865 1.16200 1.16887 1.17315 1.17518 1.17919 1.18343 1.19152 1.19511 1.20094 1.20587 1.21002 1.21509 1.21851 1.22062 1.23087 1.23580 1.23985 1.24317 1.25189 1.25440 1.26166 1.26369 1.26845 1.27333 1.28244 1.28598 1.29411 1.29670 1.29871 1.30188 1.30468 1.31501 1.32147 1.32405 1.32943 1.33242 1.33488 1.33821 1.34425 1.35034 1.35375 1.36159 1.36344 1.37430 1.38145 1.38402 1.39299 1.39946 1.40082 1.40810 1.41135 1.41630 1.41765 1.42559 1.42926 1.43189 1.43803 1.45285 1.45942 1.46691 1.47057 1.47930 1.48600 1.49082 1.49749 1.50051 1.50944 1.51405 1.51570 1.52099 1.53523 1.54446 1.54764 1.55666 1.56323 1.56936 1.57172 1.57994 1.58609 1.58765 1.59368 1.60854 1.61737 1.61925 1.62850 1.63252 1.64361 1.65057 1.65292 1.65894 1.66739 1.67195 1.68377 1.68830 1.69722 1.70908 1.72163 1.73396 1.73630 1.74470 1.76409 1.77366 1.77876 1.78920 1.79858 1.81293 1.82488 1.83219 1.84186 1.85352 1.85974 1.87038 1.88056 1.89616 1.90631 1.91019 1.92333 1.93473 1.94069 1.94909 1.95204 1.96363 1.97040 1.98804 1.99365 1.99949 2.01453 2.01777 2.02163 2.03367 2.05271 2.05472 2.06933 2.08290 2.08840 2.09784 2.10294 2.11666 2.12250 2.13694 2.15237 2.16217 2.16660 2.17385 2.18156 2.18291 2.19676 2.20290 2.21024 2.21677 2.22431 2.22883 2.23944 2.24754 2.25274 2.26114 2.27557 2.28461 2.29503 2.31386 2.31619 2.32678 2.32896 2.33734 2.34751 2.35847 2.37162 2.38558 2.38970 2.40029 2.41444 2.42575 2.44536 2.45667 2.46630 2.47009 2.47692 2.50198 2.50826 2.55306 2.57066 2.61273 2.62292 2.64201 2.66936 2.67999 2.69645 2.71627 2.72607 2.74232 2.74701 2.75908 2.77197 2.77525 2.78223 2.79244 2.79800 2.80153 2.82024 2.83020 2.83685 2.84778 2.85613 2.86370 2.87462 2.87712 2.89567 2.89857 2.90607 2.92328 2.92983 2.93678 2.93901 2.95172 2.95848 2.97995 2.98703 2.99584 3.00153 3.02639 3.03742 3.04410 3.05437 3.06235 3.07071 3.08779 3.09205 3.11010 3.11752 3.12668 3.13548 3.15042 3.15207 3.16503 3.17246 3.17579 3.18392 3.18553 3.19474 3.20161 3.20475 3.21817 3.22201 3.22437 3.23890 3.24277 3.25947 3.26028 3.27120 3.27370 3.28840 3.30058 3.30874 3.32671 3.33174 3.33879 3.34110 3.34934 3.35902 3.36807 3.37784 3.38544 3.39217 3.39892 3.40598 3.41072 3.42534 3.43034 3.43988 3.45590 3.46764 3.47151 3.47882 3.48697 3.49019 3.49973 3.52062 3.52431 3.53664 3.54457 3.55066 3.57332 3.58214 3.59399 3.59738 3.61557 3.62896 3.63455 3.63699 3.64729 3.65460 3.66249 3.67466 3.68646 3.69098 3.69776 3.71080 3.71342 3.72425 3.73452 3.74332 3.75191 3.75694 3.76551 3.77898 3.79592 3.80259 3.80771 3.82307 3.82893 3.83855 3.85205 3.87946 3.89292 3.89938 3.90745 3.92558 3.94937 3.96263 3.98058 4.00193 4.02653 4.03958 4.05972 4.06105 4.08115 4.09677 4.10376 4.11770 4.14775 4.16069 4.17854 4.19841 4.20439 4.22650 4.23808 4.24415 4.26041 4.26557 4.27405 4.29003 4.29441 4.31127 4.31449 4.33942 4.34202 4.34913 4.35971 4.36197 4.37679 4.38578 4.38891 4.40399 4.41098 4.43046 4.43687 4.45849 4.46219 4.46535 4.47664 4.49577 4.50424 4.51435 4.55021 4.55386 4.57213 4.58228 4.60247 4.61310 4.63715 4.64406 4.66743 4.67481 4.68309 4.69196 4.70560 4.71839 4.72718 4.75848 4.76338 4.79910 4.82595 4.86705 4.86993 4.92096 4.96672 4.98331 4.99202 5.02080 5.03774 5.05475 5.05863 5.07007 5.07971 5.08978 5.10532 5.12054 5.13933 5.15431 5.15985 5.16805 5.17501 5.21385 5.21743 5.23320 5.24156 5.24983 5.26466 5.27341 5.28007 5.29130 5.29737 5.30989 5.33294 5.35155 5.36652 5.39073 5.40027 5.42429 5.44555 5.45402 5.46743 5.48518 5.49486 5.50701 5.51776 5.54250 5.55186 5.56836 5.59601 5.61510 5.63299 5.65650 5.65857 5.66232 5.67371 5.67946 5.69820 5.70080 5.70391 5.76044 5.78021 5.79738 5.79973 5.82336 5.85234 5.86811 5.88713 5.91350 5.93310 5.94502 5.95769 6.00947 6.01353 6.09612 6.22339 6.31732 6.33453 6.35927 6.50323 6.51965 6.63379 6.68185 6.74002 6.76774 6.86943 6.93298 7.09492 7.09845 7.12171 7.13319 7.15828 7.17923 7.18752 7.19175 7.21192 7.22118 7.23569 7.24040 7.26972 7.28764 7.29287 7.32235 7.33641 7.36425 7.38280 7.39030 7.40452 7.44009 7.44704 7.44858 7.46924 7.49608 7.52082 7.55842 7.57114 7.60081 7.60414 7.62340 7.65810 7.66181 7.66900 7.67251 7.68875 7.70880 7.76606 7.80516 7.82005 7.83686 7.84357 7.84985 7.86678 7.88458 7.91566 7.93518 7.94972 7.95679 7.99242 8.00421 8.04720 8.11630 8.12536 8.19393 8.26847 8.27315 8.31187 8.32438 8.38815 8.39153 8.40841 8.43387 8.47009 8.54250 8.59959 8.84672 9.00621 9.14187 9.35455 10.10598 14.34699 14.36541 14.36914 14.37101 14.39848 14.42342 14.45526 14.45752 14.46562 14.48348 14.48990 14.49157 14.50514 14.51945 14.52304 14.61998 14.63666 14.69147 14.77400 14.78034 14.83365 14.86332 15.05025 15.08500 15.12113 17.81494 17.95605 18.22510 23.99179 24.15899 24.25694 24.46817 24.49345 24.58911 24.90665 24.95570 25.01479 25.06908 25.34510 25.39358 25.41894 25.77673 26.27506 27.17952 28.51144 50.07300 50.15683 50.23818 50.39779 50.47169 190.09101 216.12883 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 Cl S O O O O O C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.740339 0.774524 -0.742836 -0.712356 -0.817350 -0.444668 -0.449827 1.266152 -0.157915 -0.094079 -0.302831 0.560389 -0.423046 -0.377278 0.433690 0.246549 1.212058 -0.290389 -0.566127 -0.315939 -0.462642 0.144812 0.172161 0.132797 0.149316 0.189921 0.180477 0.136134 0.167766 0.159044 0.196208 0.200472 0.176919 0.398235 -0.00000 6.7056 -3.3355 -2.4264 7.8726 -138.4972 -137.7804 -135.8132 2.2286 7.3967 -1.1436 -1.1336 -0.4168 1.5504 2.2286 7.3967 -1.1436 238.8022 -18.8308 -2.7849 -13.2373 -106.1030 -48.5385 7.4332 4.2451 -3.8437 -18.2783 -9153.4588 -1366.0458 -933.5816 149.8794 130.4272 19.2191 -10.1838 36.0760 -15.3735 -1650.2401 -1646.7285 -369.3022 96.8373 12.5201 10.3066 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA APULGAR 2023-04-22T00:00:00.000 0 Single Point sulcotrione CONF12 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1776.2361297 RMSD=6.457e-09 Dipole=2.6176767,1.6501975,0.1344501 Quadrupole=-0.9995783,-0.8269734,1.8265517,-4.0355273,-3.9925074,0.2059124 PG=C01 [X(C14H13Cl1O5S1)] 0 0.4508373334 -0.4864363751 -2.2617502226 0 -4.3648080456 0.1385404851 0.2080576667 0 4.3103027746 -1.6394687771 0.5788942008 0 1.1594486483 1.8535707896 0.1643126738 0 1.8990410574 -2.1364530371 1.0232094626 0 -4.8200258211 -0.1736576604 -1.1510385652 0 -5.0173285092 -0.4443767739 1.3852956204 0 2.6058593821 -0.0215532135 0.2521534617 0 4.7254717265 1.9420736597 -0.0853552185 0 5.0635306422 0.4551474964 -0.2028138829 0 3.3532077489 2.2276337821 -0.701350825 0 3.9360844567 -0.4292521353 0.2349132565 0 2.260006886 1.3834997787 -0.0668004465 0 1.5904004223 -1.0087331111 0.6006704142 0 0.1242319666 -0.7182504107 0.4565972706 0 -2.6027467404 -0.2475901214 0.3058998179 0 -0.4877956174 -0.4737664919 -0.7757455334 0 -0.6676010713 -0.7753005533 1.60550697 0 -1.8530910311 -0.2403666627 -0.8655468133 0 -2.0331927986 -0.5257478398 1.5438168532 0 -4.3934964062 1.9375882204 0.3967241017 0 -0.1974429324 -1.0077310622 2.553092854 0 4.7177247218 2.2316230334 0.9707597625 0 5.4984303323 2.5394363042 -0.574023022 0 5.9524484094 0.1840598065 0.3714809056 0 5.2776188513 0.1936921579 -1.2482341561 0 3.3664291071 1.9844986298 -1.7723771724 0 3.0645345527 3.2745637185 -0.6033540338 0 -2.3286148812 -0.0736076418 -1.8233006047 0 -2.6540946356 -0.5659117892 2.4298558543 0 -3.9708548548 2.1918148684 1.3675656465 0 -3.8235748147 2.3814201933 -0.4181750106 0 -5.4432907838 2.2266437853 0.3409040232 0 3.4763863555 -2.1365444576 0.8485364095