Gaussian 16 GINC-HAMILTON20 ALCAMI Optimization Cypermethrin CONF75 gas EM64L-G16RevC.01 20-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 108 108 746 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C22H19Cl2NO3)] C1[X(C22H19Cl2NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 397.1462999999997 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0724,-5.2752,-.8878;-4.2453,-4.9643,.9867;1.0848,-.0126,1.5648;1.5833,-1.6519,.1254;1.515,3.8474,-1.8039;2.7927,1.8666,3.6861;-1.4034,-1.0114,-.7081;-1.2906,-2.3611,-.0557;-.7042,-1.154,.6313;-.6071,-.7659,-1.9662;-2.7259,-.283,-.693;-2.4563,-3.0298,.54;.7631,-1.0122,.7209;-2.8645,-4.2581,.247;2.4488,.381,1.5647;2.8077,1.1467,.3119;2.6218,1.2136,2.7572;1.9584,2.1566,-.13;3.9611,.8341,-.3835;2.2792,2.853,-1.2857;4.2765,1.5488,-1.5319;3.4435,2.5507,-1.9881;.326,4.165,-1.2004;.2987,5.1273,-.2036;-.8399,3.5458,-1.6244;-.9152,5.4751,.3704;-2.0483,3.9022,-1.0443;-2.0889,4.8638,-.0453;-.5586,-3.0196,-.5095;-1.2476,-.7466,1.4772;.3152,-1.3395,-2.0082;-.347,.2905,-2.0591;-1.2069,-1.0394,-2.8354;-3.3679,-.6407,-1.4993;-2.567,.787,-.8372;-3.2721,-.4052,.2414;-3.0406,-2.4896,1.2748;3.1061,-.4892,1.6638;1.0597,2.3925,.4259;4.6047,.0333,-.0442;5.1754,1.3113,-2.0845;3.6794,3.1038,-2.8875;1.2184,5.6018,.1128;-.7997,2.8047,-2.4127;-.9414,6.2283,1.1463;-2.9623,3.4298,-1.3798;-3.0331,5.1407,.4035; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6491471/Gau-3535271.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6491471/" chk=opt-b3lyp-pople.chk #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 Cypermethrin CONF75 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 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 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.7174 1.7183 1.3471 1.4197 1.1985 1.357 1.3707 1.1483 1.5034 1.5177 1.509 1.5099 1.5077 1.47 1.0842 1.4769 1.0848 1.087 1.0918 1.0909 1.091 1.0913 1.0892 1.3271 1.0831 1.5116 1.4646 1.095 1.3916 1.3826 1.3869 1.0828 1.389 1.082 1.393 1.3804 1.0816 1.0819 1.3859 1.3865 1.387 1.0822 1.387 1.0827 1.3872 1.0817 1.3873 1.0822 1.0815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 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 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 115.7924 119.3495 117.9243 119.6346 120.5313 116.1024 113.0828 121.6551 114.4767 119.2097 114.4872 115.3837 120.1454 114.972 119.4031 117.4627 114.4778 113.2092 110.7337 109.4719 107.7664 107.6643 107.8074 110.4754 110.1323 113.1854 108.0274 107.5835 107.2435 125.1336 118.4108 116.4552 122.9525 110.2694 126.76 114.308 123.5163 122.1756 111.6298 105.7274 110.8771 111.0295 109.5768 107.8877 119.071 120.0256 120.9018 119.1968 120.1105 120.6927 119.2671 120.39 120.3384 123.7741 115.9247 120.3012 120.6434 119.8734 119.4774 119.6848 119.3706 120.9442 119.6466 119.4265 120.8993 119.2727 119.8699 120.8562 119.3389 119.8087 120.8443 120.4014 119.514 120.0846 120.3176 119.6103 120.0711 119.769 120.1043 120.1255 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A81 A82 6 6 17 17 15 15 23 23 -1 -2 180.5473 estimate D2E/DX2|estimate D2E/DX2 178.1931 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 47 9.0499 -169.4957 72.8338 -166.3217 -49.647 -2.7728 177.3054 90.2136 -91.6776 -141.0047 5.5068 3.2885 149.7999 1.8706 144.9066 -140.8627 2.1733 -29.7209 -150.873 90.3977 39.9798 -81.1723 160.0984 -176.2547 62.5933 -56.136 -82.7703 157.973 37.9418 -151.4037 89.3396 -30.6916 63.1349 -56.1217 -176.1529 138.259 -7.7273 -4.332 -150.3182 126.0916 -53.6736 -162.4097 17.825 -20.1394 160.0954 121.1134 -57.3632 -169.0433 12.4801 -22.0933 159.4301 0.3551 -179.7313 -179.8755 0.038 46.0058 -133.5354 -71.6947 108.7642 169.2285 -10.3126 -179.4425 0.6175 0.0945 -179.8455 -179.929 0.8431 0.5384 -178.6895 179.5788 -0.5027 -0.4815 179.4369 -0.7734 -179.8873 178.4548 -0.659 -179.8025 -0.0377 0.2729 -179.9623 0.372 -179.389 179.4894 -0.2717 177.8365 -1.7658 -0.2439 -179.8462 -177.7811 1.1938 0.3034 179.2783 0.2014 -179.7807 179.7997 -0.1824 -0.3207 179.307 -179.2847 0.343 -0.2213 -179.8158 179.7607 0.1662 0.2814 179.8758 -179.3446 0.2498 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 774 A 746 A 1194 774 2797.1680060498 47 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= 746 RedAO= T EigKep= 1.03D-06 NBF= 746 NBsUse= 745 1.00D-06 EigRej= 5.04D-07 NBFU= 745 Berny optimization. local minimum Step number 35 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00015 0.00065 0.00213 0.00307 0.00479 0.00745 0.01432 0.01813 0.01902 0.01914 0.02019 0.02196 0.02238 0.02241 0.02247 0.02253 0.02258 0.02260 0.02262 0.02264 0.02268 0.02276 0.02285 0.02289 0.02306 0.02319 0.02367 0.02419 0.02689 0.02954 0.03033 0.03197 0.03695 0.03870 0.04331 0.04862 0.05494 0.05535 0.05582 0.05854 0.05948 0.06931 0.07327 0.07875 0.09018 0.09559 0.10155 0.12353 0.13031 0.15297 0.15819 0.15889 0.15956 0.15978 0.15997 0.15999 0.16000 0.16003 0.16004 0.16008 0.16016 0.16022 0.16045 0.16066 0.16100 0.16368 0.17852 0.18878 0.20050 0.21695 0.21982 0.22022 0.22067 0.22245 0.23249 0.23388 0.23503 0.24123 0.24602 0.24932 0.24985 0.25096 0.25458 0.25603 0.26080 0.29975 0.30158 0.30751 0.31501 0.31568 0.32899 0.33879 0.34283 0.34425 0.34575 0.34697 0.34720 0.34783 0.34920 0.35321 0.35391 0.35507 0.35620 0.35640 0.35679 0.35727 0.35742 0.35765 0.35769 0.35783 0.35805 0.35810 0.35844 0.35971 0.37937 0.39483 0.42150 0.43300 0.43515 0.43809 0.47033 0.47476 0.47796 0.47905 0.47990 0.48017 0.48409 0.49852 0.51391 0.53649 0.55479 0.61583 1.05486 1.15742 1.35675 -2.98463938e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3.29695 3.30303 2.59142 2.71368 2.27690 2.60218 2.61450 2.17689 2.86205 2.90099 2.86733 2.86784 2.88287 2.78313 2.04757 2.79068 2.04651 2.05877 2.06676 2.06747 2.06813 2.06513 2.06221 2.51864 2.04787 2.88825 2.77539 2.06839 2.62984 2.63524 2.63594 2.04054 2.63227 2.04883 2.63319 2.62921 2.04779 2.04609 2.63602 2.63126 2.63239 2.04637 2.63308 2.04663 2.63676 2.04846 2.63466 2.04841 2.04768 2.02566 2.11900 2.04937 2.10096 2.09427 2.02231 1.97815 2.14194 1.99107 2.08210 1.97625 2.01645 2.09734 2.01316 2.07703 2.06042 1.99380 1.96207 1.92675 1.90741 1.89397 1.89108 1.88048 1.92097 1.91945 1.97137 1.88352 1.88372 1.88223 2.19265 2.06314 2.02739 2.14770 1.91251 2.22228 1.99010 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0.00009 0.00004 -0.00008 0.00007 -0.00005 0.00001 0.00004 0.00002 0.00005 0.00001 0.00004 0.00003 0.00003 0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00003 0.00002 0.00003 0.00002 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00002 -0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 3.29694 3.30301 2.59142 2.71371 2.27690 2.60218 2.61449 2.17689 2.86203 2.90097 2.86732 2.86785 2.88289 2.78313 2.04758 2.79067 2.04651 2.05877 2.06676 2.06747 2.06813 2.06513 2.06221 2.51865 2.04787 2.88824 2.77539 2.06839 2.62984 2.63524 2.63593 2.04054 2.63227 2.04883 2.63319 2.62921 2.04779 2.04609 2.63602 2.63126 2.63239 2.04637 2.63308 2.04663 2.63676 2.04846 2.63465 2.04841 2.04768 2.02562 2.11899 2.04940 2.10096 2.09428 2.02228 1.97814 2.14198 1.99105 2.08211 1.97624 2.01645 2.09731 2.01315 2.07702 2.06042 1.99383 1.96207 1.92676 1.90739 1.89397 1.89107 1.88049 1.92096 1.91945 1.97137 1.88352 1.88372 1.88224 2.19265 2.06314 2.02739 2.14769 1.91251 2.22228 1.99012 2.16490 2.12816 1.95823 1.85747 1.90358 1.94584 1.90233 1.89484 2.09929 2.07937 2.10449 2.08287 2.10307 2.09724 2.08411 2.10015 2.09890 2.14882 2.02710 2.10600 2.10606 2.09084 2.08628 2.08283 2.07681 2.12352 2.13226 2.03958 2.10917 2.07986 2.09259 2.11073 2.08488 2.07532 2.12297 2.10413 2.08280 2.09620 2.10029 2.08577 2.09710 2.08794 2.09694 2.09830 3.14878 3.09617 0.11271 -2.99138 1.48058 -2.66994 -0.62890 0.40973 -2.78574 0.86154 -2.35049 -2.47208 0.11166 0.06267 2.64640 0.02749 2.52679 -2.45125 0.04805 -0.57761 -2.69514 1.52276 0.63521 -1.48233 2.73558 3.12948 1.01195 -1.05333 -1.45995 2.75036 0.64668 -2.66317 1.54714 -0.55654 1.09771 -0.97517 -3.07884 2.38871 -0.15645 -0.07466 -2.61982 2.41517 -0.72275 -2.60965 0.53562 -0.16119 2.98408 2.13587 -0.96618 -2.93690 0.24423 -0.37006 2.81107 0.00172 -3.14011 3.13970 -0.00212 0.09749 -3.03403 -1.98409 1.16758 2.20768 -0.92385 -3.13237 0.00900 -0.00099 3.14037 3.13408 -0.01399 0.00259 3.13770 3.08277 -0.00259 -0.05859 3.13923 -0.00063 3.14092 -3.13574 0.00581 -3.08461 0.04910 0.00452 3.13824 -0.00289 -3.13639 3.13874 0.00524 3.08146 -0.06039 0.01307 -3.12878 -3.07476 0.05964 -0.00261 3.13178 -0.01243 3.14019 3.12942 -0.00114 -0.00863 3.13980 3.14036 0.00561 0.00141 -3.13638 3.13189 -0.00591 0.00923 -3.13616 -3.13925 -0.00145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000787 0.000153 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.307928e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.7447 1.7479 1.3713 1.436 1.2049 1.377 1.3835 1.152 1.5145 1.5351 1.5173 1.5176 1.5256 1.4728 1.0835 1.4768 1.083 1.0895 1.0937 1.0941 1.0944 1.0928 1.0913 1.3328 1.0837 1.5284 1.4687 1.0945 1.3916 1.3945 1.3949 1.0798 1.3929 1.0842 1.3934 1.3913 1.0836 1.0827 1.3949 1.3924 1.393 1.0829 1.3934 1.083 1.3953 1.084 1.3942 1.084 1.0836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 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 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 116.0618 121.4099 117.4201 120.376 119.9929 115.87 113.3399 122.7243 114.0797 119.2953 113.231 115.5343 120.1688 115.3455 119.0048 118.0532 114.2366 112.4182 110.3946 109.2864 108.5163 108.3508 107.7437 110.0636 109.9762 112.9509 107.918 107.9292 107.844 125.6298 118.209 116.1608 123.054 109.5785 127.3274 114.0243 124.0407 121.9349 112.1969 106.4266 109.0681 111.4884 108.9945 108.567 120.2782 119.1404 120.5789 119.3397 120.4966 120.1636 119.4103 120.33 120.2586 123.1187 116.1444 120.6643 120.6689 119.7962 119.5349 119.3374 118.9926 121.6684 122.169 116.8594 120.8465 119.1671 119.8966 120.9363 119.4545 118.9066 121.6376 120.5575 119.3356 120.1038 120.3381 119.5062 120.1546 119.6303 120.146 120.2234 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A81 6 17 15 23 -1 180.4134 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0544094360 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 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0.2098770 0.0877496 0.0716155 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= 762 762 762 762 762 MxSgAt= 47 MxSgA2= 47. 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= 746 RedAO= T EigKep= 1.04D-06 NBF= 746 NBsUse= 744 1.00D-06 EigRej= 7.84D-07 NBFU= 744 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= 754 748 751 752 754 MxSgAt= 47 MxSgA2= 47. 1 1.80280860e-01 1.07417825e+00 -8.34667708e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 17 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006567725 -0.008713866 -0.009814357 -0.012002512 -0.005853193 0.006753979 -0.010207320 0.005756631 0.007940942 0.009360731 -0.007942314 -0.008124232 0.003407213 0.006213587 -0.010346851 0.001332168 0.005414690 0.006961031 -0.002238481 0.004076064 -0.005620734 -0.000733084 -0.008718708 -0.000666036 0.002083233 0.003625743 0.008313319 0.002713287 0.000640736 -0.003495801 -0.003392328 0.002873972 0.000823114 0.000733079 0.004303390 0.003071974 -0.010314259 -0.003861689 -0.000709539 0.002261375 0.005694764 0.001215112 0.011973578 0.002952690 0.003517239 0.000190643 -0.000964987 -0.000049309 -0.000138769 -0.003539892 -0.002556486 -0.004560524 0.001482209 0.003312458 0.004052323 -0.003657288 0.001719364 0.004429725 -0.004856079 0.001395283 0.004301819 -0.001325238 -0.002624282 0.002227617 0.002156700 -0.004372604 -0.006561846 0.001286545 0.003837207 0.003746680 0.003284012 0.001587322 -0.000618401 -0.003373181 -0.004553348 0.000012598 0.003651164 0.004116689 -0.004462433 -0.002663856 -0.001571225 -0.004700680 0.001300842 0.002138232 0.000535016 0.000863235 0.000376448 0.001497869 0.000184792 -0.000190198 0.001726701 -0.001128281 0.001664794 0.000250323 0.001984384 0.000230461 -0.001563598 -0.000391334 -0.001555990 -0.000956844 -0.000875612 -0.001872068 0.000711024 0.001754906 -0.000470701 -0.000416540 -0.000550275 0.001256587 -0.000400476 0.000452472 0.000082893 -0.002008961 -0.000781697 -0.000896754 0.000220987 -0.000292645 -0.000510573 0.000450510 -0.000978737 0.000363842 0.001354363 -0.000416546 -0.000777346 -0.000988171 0.001180387 -0.000495021 0.001396693 -0.000527119 -0.000436013 0.001398261 -0.000478193 -0.000340848 -0.000018552 0.001092330 0.001153488 -0.001243405 -0.000720282 -0.000492850 -0.001408357 0.000384766 0.000711393 0.012002512 0.003909457 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2050.94424797386 -2050.94425629375 -0.000008319897 -2050.94425600250 0.000000291255 -2050.94425644383 -0.000000441331 -2050.94425645010 -0.000000006267 -2050.94425645249 -0.000000002391 -2050.94425645259 -0.000000000099 -2050.94425645237 0.000000000219 -2050.94425645245 -0.000000000081 -2050.94425645225 0.000000000196 -2050.94425645 10 2.044032949025e+03 -1.041890014888e+04 3.523547321910e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414364904 LenY= 1413765054 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) PT402220.400S 2024-09-21T03:18:02.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.373831 0.560309 0.149861 -0.160755 0.034198 -0.255486 0.108956 0.895383 -0.375348 -0.604730 -0.587561 -0.872877 -0.528530 -0.588784 0.500578 0.979041 -0.386652 0.760277 -0.029678 -1.588071 -0.309699 -0.272610 -0.226813 -0.055284 0.026798 -0.033098 -0.006151 -0.279210 0.183426 0.167606 0.166543 0.129383 0.154028 0.154208 0.151369 0.125619 0.149867 0.193930 0.163388 0.114246 0.132851 0.131541 0.133522 0.130407 0.133298 0.127797 0.129078 -0.00000 -101.57697 -101.57538 -19.19993 -19.18426 -19.13946 -14.33153 -10.33054 -10.30080 -10.29727 -10.26149 -10.25810 -10.22670 -10.22631 -10.21902 -10.21644 -10.21515 -10.21253 -10.19951 -10.19932 -10.19874 -10.19815 -10.19729 -10.19546 -10.19487 -10.19346 -10.19333 -10.18304 -10.17625 -9.49136 -9.48968 -7.25625 -7.25467 -7.24601 -7.24570 -7.24426 -7.24405 -1.14041 -1.10382 -1.05616 -0.93145 -0.92993 -0.90993 -0.89229 -0.87792 -0.84799 -0.82584 -0.78707 -0.78513 -0.77490 -0.76902 -0.75598 -0.74266 -0.71335 -0.68577 -0.66180 -0.64265 -0.63113 -0.61377 -0.60670 -0.58586 -0.57760 -0.57519 -0.54828 -0.53656 -0.53288 -0.51272 -0.50728 -0.50448 -0.49890 -0.49682 -0.49143 -0.48193 -0.47084 -0.46697 -0.45918 -0.45446 -0.44937 -0.44057 -0.43032 -0.42703 -0.42462 -0.42054 -0.41648 -0.40760 -0.40429 -0.39875 -0.39543 -0.39024 -0.38892 -0.38370 -0.37814 -0.37124 -0.36864 -0.36372 -0.35532 -0.35219 -0.35115 -0.34272 -0.33990 -0.33645 -0.32609 -0.31478 -0.30476 -0.28368 -0.27845 -0.27555 -0.25609 -0.24471 -0.04731 -0.04219 -0.03935 -0.03359 -0.02382 -0.02062 -0.01924 -0.01210 -0.00793 -0.00065 0.00089 0.00681 0.01375 0.01472 0.01723 0.01907 0.02295 0.02656 0.02870 0.03266 0.03360 0.03827 0.04613 0.04738 0.04841 0.05556 0.05771 0.06079 0.06682 0.06856 0.06941 0.07206 0.07841 0.08363 0.08491 0.08803 0.08965 0.09245 0.09440 0.09592 0.09869 0.09934 0.10309 0.10658 0.10854 0.11082 0.11384 0.11641 0.11847 0.11929 0.12150 0.12524 0.12752 0.12975 0.13307 0.13500 0.13513 0.14016 0.14162 0.14389 0.14524 0.14760 0.14913 0.15251 0.15276 0.15530 0.15801 0.16067 0.16285 0.16481 0.16828 0.17054 0.17411 0.17816 0.17833 0.18193 0.18377 0.18657 0.18769 0.18877 0.19216 0.19472 0.19704 0.19918 0.20034 0.20421 0.20658 0.20867 0.20901 0.21138 0.21276 0.21675 0.21844 0.22106 0.22413 0.22804 0.22954 0.23106 0.23268 0.23483 0.23725 0.23915 0.23927 0.24405 0.24576 0.24794 0.25061 0.25298 0.25502 0.25565 0.26074 0.26136 0.26695 0.26799 0.27087 0.27607 0.27700 0.27870 0.28238 0.28344 0.28542 0.28892 0.29078 0.29391 0.29565 0.30000 0.30588 0.30724 0.30983 0.31114 0.31354 0.31539 0.31724 0.32065 0.32229 0.32684 0.33202 0.33367 0.34019 0.34115 0.34587 0.35193 0.35388 0.35655 0.36090 0.36593 0.36874 0.37305 0.37616 0.38458 0.38690 0.39069 0.39473 0.39760 0.40212 0.40998 0.41404 0.42758 0.43337 0.43766 0.44003 0.44666 0.45223 0.45829 0.45958 0.46626 0.46728 0.47686 0.48596 0.48890 0.49164 0.49254 0.50194 0.51069 0.51775 0.52481 0.52823 0.53248 0.53513 0.54431 0.54958 0.55131 0.55517 0.55951 0.56295 0.56532 0.57203 0.57515 0.57594 0.57896 0.58415 0.59472 0.60148 0.60732 0.61137 0.61622 0.62099 0.62657 0.62887 0.63488 0.63883 0.64189 0.64319 0.65363 0.65582 0.65830 0.66480 0.66725 0.67140 0.67212 0.67544 0.68039 0.68399 0.68753 0.68875 0.69385 0.69544 0.70127 0.70373 0.70541 0.70671 0.71536 0.71661 0.71898 0.72737 0.72979 0.73152 0.73319 0.74299 0.74393 0.74876 0.75189 0.75633 0.75872 0.76296 0.76808 0.77385 0.78284 0.78854 0.79065 0.79629 0.79753 0.80421 0.81024 0.81388 0.81925 0.82814 0.83219 0.83428 0.83982 0.84232 0.84640 0.86084 0.86295 0.86618 0.87176 0.87886 0.88585 0.89133 0.90056 0.90323 0.90870 0.91339 0.91949 0.92742 0.93124 0.93502 0.93804 0.94670 0.95006 0.95412 0.95670 0.96158 0.96687 0.96873 0.97914 0.98368 0.99534 1.00121 1.00414 1.01447 1.01836 1.02714 1.03080 1.03810 1.04020 1.04090 1.04911 1.05783 1.06717 1.06954 1.07392 1.08590 1.09478 1.10517 1.11196 1.11457 1.12250 1.13591 1.13866 1.14072 1.15437 1.15633 1.15715 1.16965 1.18072 1.20161 1.21598 1.21702 1.22174 1.24376 1.24865 1.27123 1.28370 1.28715 1.30083 1.31261 1.31715 1.32942 1.33262 1.33833 1.35646 1.36084 1.37541 1.38529 1.40622 1.41260 1.42955 1.43407 1.44123 1.44640 1.45375 1.46522 1.47298 1.47799 1.48450 1.49542 1.49813 1.50855 1.51022 1.51448 1.51601 1.53131 1.54175 1.54752 1.55067 1.55511 1.56078 1.56765 1.56879 1.57581 1.57841 1.58930 1.59277 1.60627 1.61245 1.61557 1.61846 1.63821 1.64245 1.64853 1.65472 1.65747 1.66017 1.67238 1.67420 1.68080 1.68735 1.69217 1.70547 1.70907 1.71287 1.72675 1.74131 1.74528 1.75343 1.75884 1.76715 1.77004 1.77456 1.78202 1.78846 1.79449 1.80422 1.81149 1.81649 1.82188 1.83816 1.84545 1.84858 1.85672 1.87414 1.89127 1.89307 1.89639 1.90164 1.91372 1.91888 1.92571 1.92750 1.92954 1.93987 1.94811 1.95384 1.96210 1.96579 1.96983 1.98176 1.98768 1.99515 2.00443 2.00721 2.01033 2.02087 2.02476 2.03958 2.04419 2.05670 2.06573 2.07560 2.08018 2.08464 2.09135 2.09918 2.10330 2.10924 2.12945 2.13686 2.14695 2.17584 2.18398 2.19026 2.20853 2.21613 2.22920 2.23654 2.25050 2.26396 2.26567 2.26988 2.28682 2.29783 2.31682 2.32475 2.33044 2.33541 2.34834 2.37186 2.38967 2.39661 2.40340 2.40794 2.42393 2.43061 2.44066 2.45050 2.47617 2.47696 2.48562 2.49722 2.50611 2.51955 2.52518 2.54132 2.55652 2.56003 2.58264 2.58334 2.60488 2.61318 2.62650 2.63604 2.64452 2.65154 2.66058 2.66653 2.67501 2.68078 2.69758 2.70293 2.71116 2.71622 2.72223 2.72768 2.73917 2.74258 2.74796 2.75163 2.75341 2.75812 2.76375 2.76692 2.77885 2.78465 2.80084 2.80790 2.81649 2.82283 2.82601 2.83880 2.84272 2.84868 2.85637 2.86151 2.87290 2.87432 2.88452 2.89243 2.90171 2.90888 2.91446 2.92877 2.93381 2.94221 2.95041 2.96745 2.97702 2.98185 2.99601 3.01534 3.03510 3.04854 3.06317 3.06486 3.07369 3.07963 3.08664 3.10634 3.11343 3.11618 3.12739 3.14534 3.14984 3.17000 3.17383 3.19462 3.20502 3.21823 3.22492 3.26024 3.27533 3.28908 3.32655 3.34207 3.35723 3.36791 3.37206 3.38941 3.41861 3.44918 3.45258 3.50278 3.53305 3.54072 3.55921 3.61012 3.61148 3.63679 3.63729 3.66858 3.67881 3.70447 3.72360 3.77300 3.79295 3.82312 3.83260 3.86084 3.87726 3.94554 3.97560 3.97648 4.01092 4.02247 4.02588 4.06263 4.09585 4.13397 4.14002 4.15082 4.16823 4.18277 4.21590 4.25690 4.30000 4.30635 4.51784 4.53822 4.63095 4.82445 4.84683 5.11434 5.12483 5.14282 5.26707 5.41436 5.42874 5.66353 5.89091 5.89505 9.74638 9.77990 23.48874 23.59287 23.62621 23.74946 23.77943 23.86226 23.87334 23.93593 23.93766 23.95272 23.95580 23.97394 23.98747 23.99870 24.05850 24.06118 24.07903 24.08839 24.16675 24.17462 24.17847 24.34969 25.79537 25.86014 25.91496 26.04366 26.43281 26.53297 35.88312 49.92010 49.97229 50.02303 215.73636 215.77195 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.392041 0.547465 0.155067 -0.147742 0.036796 -0.245144 0.054247 0.884333 -0.232332 -0.659327 -0.630164 -0.730421 -0.787284 -0.624478 0.890123 0.401548 -0.561506 0.890017 -0.359631 -0.986484 -0.101711 -0.515389 -0.323137 -0.133928 0.064429 -0.041826 -0.037072 -0.176475 0.181371 0.177082 0.172151 0.183260 0.152350 0.154397 0.203335 0.126388 0.149457 0.226666 0.171315 0.125636 0.136623 0.135574 0.148628 0.139282 0.133609 0.130641 0.130220 -0.00000 4.24569144e-01 1.58235388e+00 -4.70051193e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0791 4.0219 -1.1948 4.3322 -190.2242 -179.9453 -185.4627 -2.9512 -11.2010 13.5337 -5.0135 5.2655 -0.2520 -2.9512 -11.2010 13.5337 67.5813 50.1303 -32.9700 -36.1771 -23.2285 -30.8267 -39.4694 63.9679 -57.3649 44.1481 -13259.7555 -5156.6764 -1714.1764 -182.1611 -261.1160 24.2097 252.6004 -57.2130 180.5634 -3119.9659 -2406.8550 -1291.9917 179.9171 -175.6420 146.1152 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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Gaussian 16 GINC-HAMILTON20 ALCAMI Optimization Cypermethrin CONF75 gas EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 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Optimization Cypermethrin CONF75 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 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 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.7447 1.7479 1.3713 1.436 1.2049 1.377 1.3835 1.152 1.5145 1.5351 1.5173 1.5176 1.5256 1.4728 1.0835 1.4768 1.083 1.0895 1.0937 1.0941 1.0944 1.0928 1.0913 1.3328 1.0837 1.5284 1.4687 1.0945 1.3916 1.3945 1.3949 1.0798 1.3929 1.0842 1.3934 1.3913 1.0836 1.0827 1.3949 1.3924 1.393 1.0829 1.3934 1.083 1.3953 1.084 1.3942 1.084 1.0836 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 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 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 116.0618 121.4099 117.4201 120.376 119.9929 115.87 113.3399 122.7243 114.0797 119.2953 113.231 115.5343 120.1688 115.3455 119.0048 118.0532 114.2366 112.4182 110.3946 109.2864 108.5163 108.3508 107.7437 110.0636 109.9762 112.9509 107.918 107.9292 107.844 125.6298 118.209 116.1608 123.054 109.5785 127.3274 114.0243 124.0407 121.9349 112.1969 106.4266 109.0681 111.4884 108.9945 108.567 120.2782 119.1404 120.5789 119.3397 120.4966 120.1636 119.4103 120.33 120.2586 123.1187 116.1444 120.6643 120.6689 119.7962 119.5349 119.3374 118.9926 121.6684 122.169 116.8594 120.8465 119.1671 119.8966 120.9363 119.4545 118.9066 121.6376 120.5575 119.3356 120.1038 120.3381 119.5062 120.1546 119.6303 120.146 120.2234 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A81 A82 6 6 17 17 15 15 23 23 -1 -2 180.4134 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.3968 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 47 6.4533 -171.3988 84.8384 -152.9692 -36.0238 23.47 -159.6166 49.3692 -134.6678 -141.6397 6.3965 3.5887 151.6249 1.5774 144.7773 -140.4479 2.7521 -33.0866 -154.4116 87.2569 36.4008 -84.9242 156.7442 179.3162 57.9911 -60.3404 -83.6384 157.5939 37.0631 -152.5775 88.6547 -31.8761 62.9019 -55.8659 -176.3967 136.8631 -8.9606 -4.279 -150.1027 138.3897 -41.3978 -149.5115 30.701 -9.2235 170.989 122.3735 -55.3624 -168.2736 13.9905 -21.2069 161.0572 0.0963 -179.91 179.8877 -0.1187 5.5851 -173.8395 -113.6811 66.8942 126.4897 -52.9349 -179.4734 0.5137 -0.0571 179.93 179.5702 -0.8013 0.1473 179.7758 176.6315 -0.1472 -3.3557 179.8657 -0.0349 179.9624 -179.6636 0.3336 -176.7372 2.8119 0.2575 179.8066 -0.1656 -179.7022 179.8372 0.3006 176.5548 -3.4607 0.7499 -179.2656 -176.1705 3.4175 -0.1506 179.4374 -0.713 179.919 179.3027 -0.0654 -0.4943 179.8974 179.9293 0.321 0.0808 -179.7015 179.444 -0.3383 0.5293 -179.6886 -179.8649 -0.0828 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00014 0.00071 0.00192 0.00237 0.00290 0.00444 0.01521 0.01569 0.01632 0.01723 0.01729 0.01762 0.01828 0.01849 0.01912 0.01962 0.02043 0.02133 0.02163 0.02259 0.02323 0.02373 0.02386 0.02549 0.02559 0.02636 0.02711 0.02850 0.02881 0.02960 0.02982 0.03195 0.03435 0.03869 0.04158 0.04270 0.04449 0.04577 0.04637 0.04773 0.05452 0.06114 0.06381 0.06428 0.06926 0.07646 0.08715 0.09613 0.10798 0.10903 0.11196 0.11272 0.11470 0.11809 0.11843 0.11923 0.12180 0.12209 0.12436 0.12508 0.12639 0.12754 0.12984 0.13893 0.14324 0.15160 0.15870 0.16114 0.16754 0.17662 0.18034 0.18251 0.18421 0.18536 0.18713 0.19025 0.19385 0.19641 0.20373 0.20691 0.21790 0.21980 0.22509 0.23414 0.24147 0.25372 0.26006 0.27064 0.27322 0.29512 0.29724 0.29996 0.30588 0.30755 0.31840 0.32554 0.32927 0.33033 0.33085 0.33519 0.33776 0.34241 0.34517 0.34605 0.34909 0.35445 0.35491 0.35529 0.35598 0.35697 0.35775 0.35800 0.35894 0.35958 0.36027 0.36129 0.36219 0.36902 0.38410 0.39276 0.39753 0.41013 0.43394 0.44995 0.46212 0.46328 0.46624 0.46673 0.49730 0.50911 0.52077 0.61928 0.86241 1.11414 1.25354 Angle between quadratic step and forces= 76.37 degrees. 1 2 0.00011558 0.00000003 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 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3.29695 3.30303 2.59142 2.71368 2.27690 2.60218 2.61450 2.17689 2.86205 2.90099 2.86733 2.86784 2.88287 2.78313 2.04757 2.79068 2.04651 2.05877 2.06676 2.06747 2.06813 2.06513 2.06221 2.51864 2.04787 2.88825 2.77539 2.06839 2.62984 2.63524 2.63594 2.04054 2.63227 2.04883 2.63319 2.62921 2.04779 2.04609 2.63602 2.63126 2.63239 2.04637 2.63308 2.04663 2.63676 2.04846 2.63466 2.04841 2.04768 2.02566 2.11900 2.04937 2.10096 2.09427 2.02231 1.97815 2.14194 1.99107 2.08210 1.97625 2.01645 2.09734 2.01316 2.07703 2.06042 1.99380 1.96207 1.92675 1.90741 1.89397 1.89108 1.88048 1.92097 1.91945 1.97137 1.88352 1.88372 1.88223 2.19265 2.06314 2.02739 2.14770 1.91251 2.22228 1.99010 2.16492 2.12817 1.95820 1.85750 1.90360 1.94584 1.90231 1.89485 2.09925 2.07939 2.10450 2.08287 2.10306 2.09725 2.08410 2.10015 2.09891 2.14883 2.02710 2.10599 2.10607 2.09084 2.08628 2.08283 2.07681 2.12351 2.13225 2.03958 2.10917 2.07986 2.09259 2.11074 2.08487 2.07531 2.12298 2.10413 2.08280 2.09621 2.10030 2.08578 2.09709 2.08794 2.09694 2.09829 3.14881 3.09616 0.11263 -2.99147 1.48071 -2.66982 -0.62873 0.40963 -2.78584 0.86165 -2.35040 -2.47208 0.11164 0.06263 2.64635 0.02753 2.52684 -2.45128 0.04803 -0.57747 -2.69499 1.52292 0.63531 -1.48221 2.73570 3.12966 1.01214 -1.05314 -1.45976 2.75053 0.64687 -2.66298 1.54732 -0.55634 1.09784 -0.97504 -3.07870 2.38871 -0.15639 -0.07468 -2.61979 2.41536 -0.72253 -2.60947 0.53583 -0.16098 2.98432 2.13582 -0.96626 -2.93693 0.24418 -0.37013 2.81098 0.00168 -3.14002 3.13963 -0.00207 0.09748 -3.03407 -1.98411 1.16752 2.20766 -0.92389 -3.13240 0.00897 -0.00100 3.14037 3.13409 -0.01399 0.00257 3.13768 3.08280 -0.00257 -0.05857 3.13925 -0.00061 3.14094 -3.13572 0.00582 -3.08465 0.04908 0.00449 3.13822 -0.00289 -3.13639 3.13875 0.00525 3.08146 -0.06040 0.01309 -3.12878 -3.07476 0.05965 -0.00263 3.13177 -0.01244 3.14018 3.12942 -0.00114 -0.00863 3.13980 3.14036 0.00560 0.00141 -3.13638 3.13189 -0.00590 0.00924 -3.13616 -3.13923 -0.00145 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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 0.00001 -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 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2.71371 2.27691 2.60217 2.61449 2.17689 2.86203 2.90099 2.86732 2.86786 2.88290 2.78313 2.04758 2.79067 2.04650 2.05877 2.06676 2.06747 2.06813 2.06513 2.06221 2.51865 2.04787 2.88824 2.77539 2.06839 2.62984 2.63524 2.63594 2.04054 2.63227 2.04883 2.63319 2.62921 2.04779 2.04609 2.63603 2.63126 2.63239 2.04637 2.63308 2.04663 2.63676 2.04846 2.63466 2.04841 2.04768 2.02563 2.11900 2.04942 2.10096 2.09430 2.02225 1.97813 2.14200 1.99104 2.08212 1.97621 2.01644 2.09732 2.01315 2.07699 2.06043 1.99384 1.96207 1.92675 1.90739 1.89397 1.89108 1.88049 1.92097 1.91944 1.97137 1.88352 1.88372 1.88225 2.19265 2.06314 2.02739 2.14769 1.91252 2.22227 1.99012 2.16491 2.12816 1.95824 1.85747 1.90358 1.94584 1.90233 1.89484 2.09929 2.07936 2.10449 2.08287 2.10308 2.09723 2.08411 2.10015 2.09890 2.14882 2.02711 2.10599 2.10607 2.09084 2.08628 2.08283 2.07681 2.12352 2.13226 2.03958 2.10916 2.07986 2.09259 2.11073 2.08488 2.07531 2.12297 2.10413 2.08280 2.09620 2.10029 2.08577 2.09710 2.08794 2.09694 2.09830 3.14879 3.09618 0.11273 -2.99136 1.48055 -2.66997 -0.62892 0.40978 -2.78570 0.86152 -2.35052 -2.47205 0.11169 0.06272 2.64646 0.02743 2.52676 -2.45128 0.04805 -0.57755 -2.69508 1.52283 0.63528 -1.48225 2.73566 3.12951 1.01199 -1.05329 -1.46013 2.75018 0.64650 -2.66334 1.54697 -0.55671 1.09756 -0.97532 -3.07899 2.38867 -0.15647 -0.07468 -2.61983 2.41524 -0.72268 -2.60955 0.53572 -0.16112 2.98415 2.13604 -0.96603 -2.93675 0.24437 -0.36992 2.81120 0.00170 -3.14008 3.13968 -0.00210 0.09738 -3.03413 -1.98420 1.16748 2.20757 -0.92393 -3.13235 0.00902 -0.00099 3.14038 3.13406 -0.01402 0.00258 3.13769 3.08276 -0.00259 -0.05861 3.13923 -0.00062 3.14092 -3.13574 0.00581 -3.08461 0.04911 0.00451 3.13823 -0.00289 -3.13639 3.13875 0.00525 3.08145 -0.06040 0.01306 -3.12879 -3.07475 0.05965 -0.00261 3.13179 -0.01243 3.14019 3.12942 -0.00114 -0.00863 3.13981 3.14036 0.00561 0.00141 -3.13638 3.13190 -0.00590 0.00923 -3.13616 -3.13925 -0.00146 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000557 0.000116 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.479712e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.7447 1.7479 1.3713 1.436 1.2049 1.377 1.3835 1.152 1.5145 1.5351 1.5173 1.5176 1.5256 1.4728 1.0835 1.4768 1.083 1.0895 1.0937 1.0941 1.0944 1.0928 1.0913 1.3328 1.0837 1.5284 1.4687 1.0945 1.3916 1.3945 1.3949 1.0798 1.3929 1.0842 1.3934 1.3913 1.0836 1.0827 1.3949 1.3924 1.393 1.0829 1.3934 1.083 1.3953 1.084 1.3942 1.084 1.0836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 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 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 116.0618 121.4099 117.4201 120.376 119.9929 115.87 113.3399 122.7243 114.0797 119.2953 113.231 115.5343 120.1688 115.3455 119.0048 118.0532 114.2366 112.4182 110.3946 109.2864 108.5163 108.3508 107.7437 110.0636 109.9762 112.9509 107.918 107.9292 107.844 125.6298 118.209 116.1608 123.054 109.5785 127.3274 114.0243 124.0407 121.9349 112.1969 106.4266 109.0681 111.4884 108.9945 108.567 120.2782 119.1404 120.5789 119.3397 120.4966 120.1636 119.4103 120.33 120.2586 123.1187 116.1444 120.6643 120.6689 119.7962 119.5349 119.3374 118.9926 121.6684 122.169 116.8594 120.8465 119.1671 119.8966 120.9363 119.4545 118.9066 121.6376 120.5575 119.3356 120.1038 120.3381 119.5062 120.1546 119.6303 120.146 120.2234 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A81 6 17 15 23 -1 180.4134 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 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-84.9242 156.7442 179.3162 57.9911 -60.3404 -83.6384 157.5939 37.0631 -152.5775 88.6547 -31.8761 62.9019 -55.8659 -176.3967 136.8631 -8.9606 -4.279 -150.1027 138.3897 -41.3978 -149.5115 30.701 -9.2235 170.989 122.3735 -55.3624 -168.2736 13.9905 -21.2069 161.0572 0.0963 -179.91 179.8877 -0.1187 5.5851 -173.8395 -113.6811 66.8942 126.4897 -52.9349 -179.4734 0.5137 -0.0571 179.93 179.5702 -0.8013 0.1473 179.7758 176.6315 -0.1472 -3.3557 179.8657 -0.0349 179.9624 -179.6636 0.3336 -176.7372 2.8119 0.2575 179.8066 -0.1656 -179.7022 179.8372 0.3006 176.5548 -3.4607 0.7499 -179.2656 -176.1705 3.4175 -0.1506 179.4374 -0.713 179.919 179.3027 -0.0654 -0.4943 179.8974 179.9293 0.321 0.0808 -179.7015 179.444 -0.3383 0.5293 -179.6886 -179.8649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 774 A 746 A 746 1194 774 108 108 2800.4322238177 47 47 47 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 -0.0566023212 0.000000 2.929512 0.000000 6.495247 7.271580 0.000000 5.118774 6.751711 2.265984 0.000000 9.512024 10.565797 5.037271 5.500534 0.000000 9.409215 9.940850 3.341810 5.107453 6.698487 0.000000 4.501534 5.250557 3.549532 3.179223 5.332178 6.853797 0.000000 3.177146 4.109718 3.739817 2.983719 6.624026 6.956642 1.514533 0.000000 4.594187 5.235256 2.327784 2.406332 5.658214 5.563092 1.535137 1.525550 0.000000 5.088878 6.406587 4.025914 3.149168 4.553278 7.285854 1.517325 2.590875 2.643430 0.000000 5.332914 5.365963 4.462214 4.610306 5.593583 7.553328 1.517594 2.630861 2.587043 2.535733 0.000000 2.724628 2.701110 4.781755 4.302534 7.899807 7.772461 2.621931 1.472768 2.587490 3.875957 3.079949 0.000000 5.258238 6.367413 1.371323 1.204885 5.259852 4.605324 2.610759 2.587062 1.476762 3.036221 3.850134 3.809695 0.000000 1.744672 1.747888 5.890820 5.105307 9.075507 8.790215 3.778002 2.496478 3.794944 4.817972 4.257943 1.332808 4.834756 0.000000 7.509769 8.556033 1.436017 2.677201 4.969780 2.620229 4.748766 4.958244 3.658535 4.883774 5.739761 6.091877 2.381808 7.119628 0.000000 8.314443 9.507456 2.460992 3.300546 3.687714 3.474319 5.034956 5.611830 4.346689 4.781037 5.932596 6.896801 3.170084 7.984750 1.528394 0.000000 8.515357 9.249108 2.326363 4.005381 5.859136 1.151959 5.864836 6.006028 4.625921 6.200291 6.675484 6.946256 3.551748 7.977784 1.468673 2.477402 0.000000 8.232630 9.303588 2.778250 3.592103 2.437370 4.461578 4.400954 5.317303 4.082744 4.023181 5.080399 6.617886 3.277109 7.789850 2.533284 1.391649 3.506188 0.000000 9.380236 10.763680 3.746178 4.268471 4.158736 3.866765 6.319954 6.856047 5.670759 5.888989 7.263191 8.176985 4.396392 9.203295 2.521183 1.394506 3.095505 2.419888 0.000000 9.244077 10.412524 4.171394 4.720279 1.377015 5.535209 5.296416 6.377798 5.271804 4.622956 5.836902 7.712154 4.556659 8.873191 3.811646 2.405135 4.680600 1.394877 2.784582 0.000000 10.272798 11.726553 4.864747 5.250095 3.631136 5.069543 6.963345 7.699371 6.570514 6.304788 7.799390 9.076481 5.412128 10.128429 3.802914 2.406794 4.382066 2.786533 1.392938 2.403563 0.000000 10.219878 11.576277 5.044582 5.449516 2.351328 5.797917 6.532485 7.500800 6.412310 5.762620 7.185176 8.880336 5.487996 9.989450 4.315771 2.787462 5.043844 2.422780 2.419320 1.393423 1.391316 0.000000 9.175168 9.894207 4.993326 5.676792 1.383532 6.917501 4.764935 6.181908 5.236649 4.232317 4.680870 7.304237 5.193899 8.530871 5.285134 4.281437 6.112338 2.899832 5.068750 2.407507 4.792754 3.617058 0.000000 9.499266 9.861258 4.814577 6.017496 2.432081 6.372845 5.016808 6.370209 5.237648 4.894505 4.723336 7.337668 5.296324 8.636026 5.196949 4.396944 5.732950 3.142431 5.292222 3.009259 5.202567 4.202073 1.394922 0.000000 8.880315 9.594542 5.749421 6.077980 2.365095 8.074004 4.581768 6.077891 5.437331 3.909514 4.303260 7.122599 5.654603 8.272170 6.235558 5.342943 7.201450 3.960090 6.180914 3.525771 5.900207 4.690148 1.392401 2.424122 0.000000 9.515169 9.500486 5.425633 6.689688 3.686945 7.122570 5.066111 6.432123 5.418453 5.210595 4.363343 7.165827 5.827419 8.462882 6.081780 5.527320 6.546954 4.311704 6.549598 4.355269 6.565703 5.588188 2.404217 1.393002 2.787875 0.000000 8.914071 9.237982 6.276169 6.755275 3.645280 8.677495 4.652050 6.157990 5.623717 4.317049 3.921536 6.960263 6.164920 8.106792 6.994336 6.309034 7.866257 4.943078 7.288153 4.728797 7.131623 5.964103 2.405885 2.792841 1.393364 2.411275 0.000000 9.231037 9.183324 6.130363 7.037562 4.163339 8.252310 4.893348 6.331527 5.611984 4.954707 3.949821 6.977513 6.243799 8.199394 6.927620 6.390681 7.576540 5.091200 7.450934 5.067291 7.421292 6.344348 2.782299 2.421505 2.418203 1.395311 1.394200 0.000000 2.748413 4.463338 4.013329 2.614816 6.837883 7.187080 2.192479 1.083530 2.192108 2.682435 3.520262 2.172283 2.686676 2.723332 5.015964 5.646243 6.179361 5.488298 6.761684 6.504105 7.602592 7.498846 6.591370 6.946617 6.486630 7.169562 6.740608 7.074690 0.000000 5.157757 5.216634 2.435981 3.273480 6.021211 5.309954 2.225491 2.248126 1.082965 3.519736 2.689438 2.780429 2.160247 4.049833 3.871319 4.676822 4.531131 4.417852 6.045127 5.650849 6.988103 6.831017 5.447909 5.168545 5.737256 5.172725 5.750719 5.473594 3.101189 0.000000 4.913517 6.649511 3.866412 2.444381 4.775949 7.051493 2.179454 2.733337 2.813826 1.089454 3.490524 4.148578 2.739332 4.951670 4.513481 4.451014 5.921787 3.951750 5.431773 4.598075 5.911606 5.556239 4.754146 5.484122 4.607302 5.997526 5.224428 5.886314 2.418790 3.841639 0.000000 6.165413 7.326179 3.997646 3.548135 3.503310 7.059060 2.157546 3.476059 3.111951 1.093680 2.779697 4.742432 3.324350 5.791444 4.718047 4.321745 5.994988 3.325644 5.396177 3.727382 5.642707 4.931992 3.157968 3.928602 2.882239 4.365059 3.471476 4.173481 3.677095 3.825759 1.771958 0.000000 5.030112 6.392606 5.105494 4.084775 5.156355 8.378542 2.143788 3.062248 3.515501 1.094057 2.780996 4.118751 4.064214 4.877880 5.969658 5.818213 7.293782 4.998376 6.867294 5.428147 7.176640 6.540272 4.770408 5.539479 4.136045 5.718864 4.394341 5.203870 3.085527 4.346411 1.770420 1.767036 0.000000 5.261860 5.290389 5.470287 5.324497 6.149102 8.622539 2.154152 3.088062 3.471865 2.813162 1.094405 3.338356 4.722018 4.285571 6.713436 6.835053 7.717769 5.925314 8.121791 6.545157 8.572507 7.878592 5.217158 5.415772 4.558948 4.968779 4.037205 4.266657 3.845961 3.685202 3.811036 3.164030 2.613486 0.000000 6.367030 6.428742 4.458796 4.909636 4.784182 7.360942 2.151861 3.507430 3.074692 2.756882 1.092821 4.113806 4.099586 5.330445 5.623944 5.591716 6.511033 4.566066 6.892971 5.170707 7.295231 6.554095 3.736826 3.714189 3.383718 3.298268 2.937732 2.884650 4.330941 3.089349 3.763942 2.551061 3.093690 1.768583 0.000000 5.379745 4.866745 4.589295 5.033459 6.360965 7.484519 2.187591 2.821381 2.718065 3.495488 1.091276 2.819409 4.123630 4.020810 5.968567 6.367646 6.717436 5.632280 7.744788 6.515047 8.396909 7.867090 5.391091 5.177507 5.146210 4.655108 4.633751 4.361095 3.863157 2.421139 4.343117 3.773994 3.798669 1.767460 1.765223 0.000000 3.690153 2.782418 4.915683 4.916909 8.022628 7.736489 2.927635 2.202787 2.821017 4.364435 2.905313 1.083688 4.191749 2.055325 6.312180 7.132402 7.007611 6.784728 8.473198 7.891874 9.373382 9.125754 7.281306 7.129435 7.128617 6.787929 6.800394 6.618564 3.118469 2.602384 4.814419 5.069245 4.646888 3.251102 3.877981 2.278162 0.000000 7.196250 8.527377 2.070544 2.336670 5.634631 3.138874 5.047197 5.011026 3.942008 5.085521 6.232720 6.163574 2.503503 7.039269 1.094545 2.150115 2.092545 3.268609 2.758198 4.443188 4.084438 4.777930 6.068387 6.141473 6.919749 7.043668 7.737345 7.793976 4.846733 4.331606 4.500336 5.088101 6.126812 7.136478 6.259560 6.498325 6.541333 0.000000 7.573076 8.427298 2.394705 3.379081 2.699458 4.676391 3.502045 4.522209 3.254229 3.350694 4.051285 5.748124 2.783003 6.974708 2.738113 2.151252 3.717452 1.079807 3.399801 2.150653 3.866333 3.399797 2.630271 2.714556 3.523465 3.639160 4.282151 4.332377 4.856987 3.514317 3.507600 2.678404 4.344452 4.940186 3.531495 4.568513 5.832653 3.544257 0.000000 9.655745 11.090587 4.114387 4.567482 5.242664 3.609392 6.985365 7.328116 6.170605 6.639946 8.015501 8.600812 4.794395 9.553515 2.715792 2.155713 2.995708 3.402338 1.084195 3.868770 2.153546 3.401087 6.134581 6.290659 7.241577 7.509947 8.324268 8.445556 7.161606 6.523183 6.081955 6.266262 7.634321 8.899043 7.733976 8.427712 8.929055 2.662901 4.296298 0.000000 11.153895 12.709352 5.836728 6.120631 4.493290 5.671023 8.000338 8.691042 7.594435 7.287246 8.867972 10.078963 6.379954 11.094081 4.668112 3.389588 5.108178 3.870176 2.148185 3.384932 1.083644 2.143943 5.728918 6.159733 6.814409 7.538744 8.082124 8.402399 8.529862 8.027026 6.830468 6.641536 8.124336 9.622995 8.366585 9.475507 10.407915 4.818386 4.949974 2.477757 0.000000 11.049275 12.441574 6.090870 6.411736 2.542034 6.800365 7.304158 8.357365 7.332064 6.418164 7.867421 9.743288 6.480445 10.848100 5.398325 3.869977 6.096396 3.394708 3.409271 2.139278 2.165611 1.082745 3.879771 4.584314 4.837120 5.952901 6.148797 6.626002 8.347466 7.764831 6.259201 5.522168 7.082399 8.477933 7.168912 8.605798 9.988117 5.840671 4.281153 4.307636 2.494043 0.000000 9.938189 10.309639 4.600620 6.066914 2.682125 5.606808 5.551147 6.776518 5.486839 5.500163 5.412135 7.764582 5.335009 9.077027 4.770015 3.948683 5.086944 2.901526 4.736499 2.836260 4.686461 3.850451 2.150415 1.082890 3.401452 2.159646 3.875646 3.407199 7.324257 5.345121 5.947867 4.577913 6.271017 6.218973 4.479984 5.762074 7.548436 5.776576 2.707624 5.675993 5.605553 4.311338 0.000000 8.867152 9.856432 6.205523 6.162336 2.557880 8.642674 4.838384 6.281089 5.815298 3.857787 4.754863 7.401626 5.941024 8.456628 6.601935 5.632255 7.699441 4.308845 6.345176 3.727140 5.954646 4.726429 2.137668 3.395122 1.083029 3.870630 2.167383 3.409242 6.531629 6.284178 4.434413 2.884068 3.912152 4.859285 3.992931 5.715004 7.547929 7.152557 4.020332 7.398438 6.797719 4.758086 4.280161 0.000000 9.968475 9.688701 5.678108 7.211802 4.569133 7.020654 5.632518 6.881207 5.789483 5.999702 4.846533 7.474154 6.241270 8.783546 6.359646 5.959030 6.599264 4.889243 6.991807 5.067574 7.105246 6.242637 3.385123 2.143615 3.871856 1.083996 3.395432 2.153880 7.699607 5.348053 6.777288 5.239447 6.558294 5.519407 3.858979 4.904376 6.964703 7.381243 4.214422 7.880295 8.063047 6.652979 2.480829 4.954555 0.000000 8.917302 9.219065 7.064017 7.314243 4.508520 9.642671 4.949253 6.412456 6.122242 4.558216 4.113280 7.113203 6.788731 8.156756 7.850621 7.207034 8.795015 5.854636 8.187914 5.630665 8.016271 6.832894 3.386693 3.876802 2.145746 3.395939 1.083972 2.153398 6.968808 6.306836 5.514915 3.864904 4.370184 3.933382 3.294074 4.862538 6.980102 8.524452 5.176473 9.219993 8.950003 6.962766 4.959580 2.495434 4.294686 0.000000 9.475753 9.122773 6.832379 7.774499 5.246699 8.952832 5.348823 6.707907 6.103878 5.596412 4.162575 7.144573 6.916510 8.321423 7.744540 7.333865 8.329446 6.076335 8.444526 6.132365 8.471211 7.417362 3.865882 3.402235 3.400353 2.153985 2.153804 1.083584 7.536765 5.851873 6.597387 4.950233 5.740463 4.345057 3.210634 4.391745 6.662814 8.615991 5.250372 9.414110 9.460257 7.702545 4.302602 4.308686 2.483197 2.484164 0.000000 C22H19Cl2NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.4344,-.8155,-1.5532;-6.5055,.2759,.9455;.4578,-1.8183,.9892;-.4984,-2.0738,-1.0492;3.8168,1.3371,-1.0441;2.3045,-3.9438,2.7893;-1.4463,.8733,-.3256;-2.6058,-.1007,-.2954;-1.3374,-.4238,.4883;-.6869,1.0153,-1.6315;-1.5021,2.158,.4802;-3.855,.1712,.4357;-.4675,-1.522,.0215;-5.0853,-.0902,-.0053;1.4963,-2.7346,.6097;2.6594,-2.0317,-.0898;1.9339,-3.4006,1.8434;2.6827,-.6438,-.1895;3.6876,-2.7995,-.6356;3.7481,-.0232,-.8417;4.7457,-2.1651,-1.2822;4.784,-.7783,-1.3878;3.1229,2.222,-.2382;3.1729,2.1542,1.1542;2.4329,3.2479,-.8787;2.508,3.1208,1.9053;1.7822,4.216,-.1166;1.8123,4.1537,1.2759;-2.7119,-.6898,-1.1985;-1.3577,-.2992,1.5639;-.646,.0819,-2.192;.3363,1.3522,-1.4427;-1.1768,1.7697,-2.2542;-2.0438,2.928,-.0778;-.4901,2.5265,.6658;-1.9949,2.0336,1.4459;-3.7857,.6257,1.417;1.0787,-3.4891,-.0644;1.8852,-.0506,.2327;3.6672,-3.8803,-.5524;5.5483,-2.7556,-1.7081;5.5961,-.2688,-1.8909;3.724,1.3564,1.6363;2.4221,3.2753,-1.9613;2.544,3.07,2.9875;1.2462,5.016,-.6143;1.3015,4.9048,1.8667; 0.2098770 0.0877496 0.0716155 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= 746 RedAO= T EigKep= 1.04D-06 NBF= 746 NBsUse= 744 1.00D-06 EigRej= 7.84D-07 NBFU= 744 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= 756 756 756 756 756 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.94425645217 -2050.94425645248 -0.000000000317 -2050.94425645 2 2.044032949150e+03 -1.041890015043e+04 3.523547323336e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414364904 LenY= 1413765054 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= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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. 14532 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 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= 750000000 NMat= 141 IRICut= 352 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 74.56% of shell-pairs survive, threshold= 0.20 IRatSp=75. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 6.87D-14 1.00D-09 XBig12= 3.03D+02 6.39D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 6.87D-14 1.00D-09 XBig12= 8.05D+01 9.96D-01. 141 vectors produced by pass 2 Test12= 6.87D-14 1.00D-09 XBig12= 1.12D+00 7.86D-02. 141 vectors produced by pass 3 Test12= 6.87D-14 1.00D-09 XBig12= 6.97D-03 5.01D-03. 141 vectors produced by pass 4 Test12= 6.87D-14 1.00D-09 XBig12= 2.47D-05 3.30D-04. 132 vectors produced by pass 5 Test12= 6.87D-14 1.00D-09 XBig12= 5.00D-08 1.22D-05. 56 vectors produced by pass 6 Test12= 6.87D-14 1.00D-09 XBig12= 6.02D-11 3.64D-07. 3 vectors produced by pass 7 Test12= 6.87D-14 1.00D-09 XBig12= 7.19D-14 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 896 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 296.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.244 -30.237 304.438 -13.005 3.978 250.924 444.273 -43.644 454.287 -16.579 3.429 436.467 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT140144.600S 2024-09-21T08:11:23.000 -101.57697 -101.57538 -19.19993 -19.18426 -19.13946 -14.33153 -10.33054 -10.30080 -10.29727 -10.26149 -10.25810 -10.22670 -10.22631 -10.21902 -10.21644 -10.21515 -10.21253 -10.19951 -10.19932 -10.19874 -10.19815 -10.19729 -10.19546 -10.19487 -10.19346 -10.19333 -10.18304 -10.17625 -9.49136 -9.48968 -7.25625 -7.25467 -7.24601 -7.24570 -7.24426 -7.24405 -1.14041 -1.10382 -1.05616 -0.93145 -0.92993 -0.90993 -0.89229 -0.87792 -0.84799 -0.82584 -0.78707 -0.78513 -0.77490 -0.76902 -0.75598 -0.74266 -0.71335 -0.68577 -0.66180 -0.64265 -0.63113 -0.61377 -0.60670 -0.58586 -0.57760 -0.57519 -0.54828 -0.53656 -0.53288 -0.51272 -0.50728 -0.50448 -0.49890 -0.49682 -0.49143 -0.48193 -0.47084 -0.46697 -0.45918 -0.45446 -0.44937 -0.44057 -0.43032 -0.42703 -0.42462 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2.60488 2.61318 2.62650 2.63604 2.64452 2.65154 2.66058 2.66653 2.67501 2.68078 2.69758 2.70293 2.71116 2.71622 2.72223 2.72768 2.73917 2.74258 2.74796 2.75163 2.75341 2.75812 2.76375 2.76692 2.77885 2.78465 2.80084 2.80790 2.81649 2.82283 2.82601 2.83880 2.84272 2.84868 2.85637 2.86151 2.87290 2.87432 2.88452 2.89243 2.90171 2.90888 2.91446 2.92877 2.93381 2.94221 2.95041 2.96745 2.97702 2.98185 2.99601 3.01534 3.03510 3.04854 3.06317 3.06486 3.07369 3.07963 3.08664 3.10634 3.11343 3.11618 3.12739 3.14534 3.14984 3.17000 3.17383 3.19462 3.20502 3.21823 3.22492 3.26024 3.27533 3.28908 3.32655 3.34207 3.35723 3.36791 3.37206 3.38941 3.41861 3.44918 3.45258 3.50278 3.53305 3.54072 3.55921 3.61012 3.61148 3.63679 3.63729 3.66858 3.67881 3.70447 3.72360 3.77300 3.79295 3.82312 3.83260 3.86084 3.87726 3.94554 3.97560 3.97648 4.01092 4.02247 4.02588 4.06263 4.09585 4.13397 4.14002 4.15082 4.16823 4.18277 4.21590 4.25690 4.30000 4.30635 4.51784 4.53822 4.63095 4.82445 4.84683 5.11434 5.12483 5.14282 5.26707 5.41436 5.42874 5.66353 5.89091 5.89505 9.74638 9.77990 23.48874 23.59287 23.62621 23.74946 23.77943 23.86226 23.87334 23.93593 23.93766 23.95272 23.95580 23.97394 23.98747 23.99870 24.05850 24.06118 24.07903 24.08839 24.16675 24.17462 24.17847 24.34969 25.79537 25.86014 25.91496 26.04366 26.43281 26.53297 35.88312 49.92010 49.97229 50.02303 215.73636 215.77195 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.392041 0.547465 0.155067 -0.147742 0.036796 -0.245144 0.054247 0.884333 -0.232332 -0.659327 -0.630164 -0.730421 -0.787284 -0.624478 0.890123 0.401548 -0.561506 0.890017 -0.359631 -0.986483 -0.101711 -0.515389 -0.323137 -0.133928 0.064429 -0.041826 -0.037072 -0.176475 0.181371 0.177082 0.172151 0.183260 0.152350 0.154397 0.203335 0.126388 0.149457 0.226666 0.171315 0.125636 0.136623 0.135574 0.148628 0.139282 0.133609 0.130641 0.130220 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C 0.392041 0.547465 0.155067 -0.147742 0.036796 -0.245144 0.054247 1.065705 -0.055250 -0.151566 -0.146044 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.1737 12.5663 20.0635 28.3860 34.4909 44.9870 59.5145 60.3511 70.0109 80.2621 99.9138 111.4544 146.1333 170.8478 172.7224 195.1668 215.7141 223.4214 226.2292 241.7340 253.0883 275.9812 278.6802 316.5657 328.3254 333.8502 353.4144 373.9597 388.0380 402.1070 423.1780 429.0517 440.2452 463.8900 468.9494 477.7708 501.5998 532.2666 563.7127 583.4795 603.4660 623.0753 635.2762 646.8860 663.0467 675.4903 704.2528 708.5186 741.1569 750.8671 769.8413 784.1082 811.3401 828.6747 845.9520 853.3686 864.9052 885.2966 900.1438 909.7243 927.1029 943.2807 960.3748 973.4403 984.1304 985.8490 991.0334 992.7254 1002.6977 1014.4903 1016.3016 1019.6980 1026.1857 1044.2584 1056.4432 1084.1582 1101.2259 1111.0399 1115.9880 1139.1100 1157.5345 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Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] 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 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4047,-5.064,-.5271;-4.4398,-4.5347,1.5126;1.3761,-.1702,1.4591;1.4408,-1.7003,-.211;1.4551,3.507,-1.9827;3.7221,.7149,3.6683;-1.5442,-.6455,-.5019;-1.5111,-2.0653,.0243;-.6676,-.9944,.7091;-.9033,-.3857,-1.8524;-2.7368,.2497,-.2201;-2.6384,-2.6705,.7537;.8019,-1.0441,.5719;-3.0882,-3.9149,.5937;2.7898,.037,1.3152;3.1135,1.104,.2699;3.2914,.4149,2.6428;2.0902,1.8305,-.3314;4.4443,1.3298,-.0803;2.4071,2.792,-1.2911;4.7451,2.2946,-1.039;3.733,3.0305,-1.6471;.1804,3.6882,-1.4763;-.045,4.1307,-.1728;-.8802,3.4911,-2.3568;-1.3523,4.3609,.2495;-2.1825,3.7368,-1.9266;-2.4241,4.1666,-.6225;-.9263,-2.7476,-.5811;-1.0125,-.6046,1.6588;-.0421,-1.0279,-2.0341;-.5811,.6567,-1.9272;-1.6391,-.5647,-2.642;-3.5302,.0588,-.9493;-2.4448,1.2992,-.3081;-3.1542,.1012,.7772;-3.16,-2.0642,1.4849;3.2611,-.9056,1.0199;1.0601,1.6538,-.0601;5.2387,.764,.3933;5.7772,2.4756,-1.3154;3.948,3.7809,-2.3975;.7921,4.2903,.4953;-.6686,3.1556,-3.3645;-1.5307,4.7036,1.2624;-3.0087,3.5852,-2.6118;-3.438,4.3523,-.2884; oldchk=opt-b3lyp-pople.chk #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 Cypermethrin CONF75 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 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 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 774 A 746 A 746 1194 774 108 108 2800.4322238177 47 47 47 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 -0.0566023212 0.000000 2.929512 0.000000 6.495247 7.271580 0.000000 5.118774 6.751711 2.265984 0.000000 9.512024 10.565797 5.037271 5.500534 0.000000 9.409215 9.940850 3.341810 5.107453 6.698487 0.000000 4.501534 5.250557 3.549532 3.179223 5.332178 6.853797 0.000000 3.177146 4.109718 3.739817 2.983719 6.624026 6.956642 1.514533 0.000000 4.594187 5.235256 2.327784 2.406332 5.658214 5.563092 1.535137 1.525550 0.000000 5.088878 6.406587 4.025914 3.149168 4.553278 7.285854 1.517325 2.590875 2.643430 0.000000 5.332914 5.365963 4.462214 4.610306 5.593583 7.553328 1.517594 2.630861 2.587043 2.535733 0.000000 2.724628 2.701110 4.781755 4.302534 7.899807 7.772461 2.621931 1.472768 2.587490 3.875957 3.079949 0.000000 5.258238 6.367413 1.371323 1.204885 5.259852 4.605324 2.610759 2.587062 1.476762 3.036221 3.850134 3.809695 0.000000 1.744672 1.747888 5.890820 5.105307 9.075507 8.790215 3.778002 2.496478 3.794944 4.817972 4.257943 1.332808 4.834756 0.000000 7.509769 8.556033 1.436017 2.677201 4.969780 2.620229 4.748766 4.958244 3.658535 4.883774 5.739761 6.091877 2.381808 7.119628 0.000000 8.314443 9.507456 2.460992 3.300546 3.687714 3.474319 5.034956 5.611830 4.346689 4.781037 5.932596 6.896801 3.170084 7.984750 1.528394 0.000000 8.515357 9.249108 2.326363 4.005381 5.859136 1.151959 5.864836 6.006028 4.625921 6.200291 6.675484 6.946256 3.551748 7.977784 1.468673 2.477402 0.000000 8.232630 9.303588 2.778250 3.592103 2.437370 4.461578 4.400954 5.317303 4.082744 4.023181 5.080399 6.617886 3.277109 7.789850 2.533284 1.391649 3.506188 0.000000 9.380236 10.763680 3.746178 4.268471 4.158736 3.866765 6.319954 6.856047 5.670759 5.888989 7.263191 8.176985 4.396392 9.203295 2.521183 1.394506 3.095505 2.419888 0.000000 9.244077 10.412524 4.171394 4.720279 1.377015 5.535209 5.296416 6.377798 5.271804 4.622956 5.836902 7.712154 4.556659 8.873191 3.811646 2.405135 4.680600 1.394877 2.784582 0.000000 10.272798 11.726553 4.864747 5.250095 3.631136 5.069543 6.963345 7.699371 6.570514 6.304788 7.799390 9.076481 5.412128 10.128429 3.802914 2.406794 4.382066 2.786533 1.392938 2.403563 0.000000 10.219878 11.576277 5.044582 5.449516 2.351328 5.797917 6.532485 7.500800 6.412310 5.762620 7.185176 8.880336 5.487996 9.989450 4.315771 2.787462 5.043844 2.422780 2.419320 1.393423 1.391316 0.000000 9.175168 9.894207 4.993326 5.676792 1.383532 6.917501 4.764935 6.181908 5.236649 4.232317 4.680870 7.304237 5.193899 8.530871 5.285134 4.281437 6.112338 2.899832 5.068750 2.407507 4.792754 3.617058 0.000000 9.499266 9.861258 4.814577 6.017496 2.432081 6.372845 5.016808 6.370209 5.237648 4.894505 4.723336 7.337668 5.296324 8.636026 5.196949 4.396944 5.732950 3.142431 5.292222 3.009259 5.202567 4.202073 1.394922 0.000000 8.880315 9.594542 5.749421 6.077980 2.365095 8.074004 4.581768 6.077891 5.437331 3.909514 4.303260 7.122599 5.654603 8.272170 6.235558 5.342943 7.201450 3.960090 6.180914 3.525771 5.900207 4.690148 1.392401 2.424122 0.000000 9.515169 9.500486 5.425633 6.689688 3.686945 7.122570 5.066111 6.432123 5.418453 5.210595 4.363343 7.165827 5.827419 8.462882 6.081780 5.527320 6.546954 4.311704 6.549598 4.355269 6.565703 5.588188 2.404217 1.393002 2.787875 0.000000 8.914071 9.237982 6.276169 6.755275 3.645280 8.677495 4.652050 6.157990 5.623717 4.317049 3.921536 6.960263 6.164920 8.106792 6.994336 6.309034 7.866257 4.943078 7.288153 4.728797 7.131623 5.964103 2.405885 2.792841 1.393364 2.411275 0.000000 9.231037 9.183324 6.130363 7.037562 4.163339 8.252310 4.893348 6.331527 5.611984 4.954707 3.949821 6.977513 6.243799 8.199394 6.927620 6.390681 7.576540 5.091200 7.450934 5.067291 7.421292 6.344348 2.782299 2.421505 2.418203 1.395311 1.394200 0.000000 2.748413 4.463338 4.013329 2.614816 6.837883 7.187080 2.192479 1.083530 2.192108 2.682435 3.520262 2.172283 2.686676 2.723332 5.015964 5.646243 6.179361 5.488298 6.761684 6.504105 7.602592 7.498846 6.591370 6.946617 6.486630 7.169562 6.740608 7.074690 0.000000 5.157757 5.216634 2.435981 3.273480 6.021211 5.309954 2.225491 2.248126 1.082965 3.519736 2.689438 2.780429 2.160247 4.049833 3.871319 4.676822 4.531131 4.417852 6.045127 5.650849 6.988103 6.831017 5.447909 5.168545 5.737256 5.172725 5.750719 5.473594 3.101189 0.000000 4.913517 6.649511 3.866412 2.444381 4.775949 7.051493 2.179454 2.733337 2.813826 1.089454 3.490524 4.148578 2.739332 4.951670 4.513481 4.451014 5.921787 3.951750 5.431773 4.598075 5.911606 5.556239 4.754146 5.484122 4.607302 5.997526 5.224428 5.886314 2.418790 3.841639 0.000000 6.165413 7.326179 3.997646 3.548135 3.503310 7.059060 2.157546 3.476059 3.111951 1.093680 2.779697 4.742432 3.324350 5.791444 4.718047 4.321745 5.994988 3.325644 5.396177 3.727382 5.642707 4.931992 3.157968 3.928602 2.882239 4.365059 3.471476 4.173481 3.677095 3.825759 1.771958 0.000000 5.030112 6.392606 5.105494 4.084775 5.156355 8.378542 2.143788 3.062248 3.515501 1.094057 2.780996 4.118751 4.064214 4.877880 5.969658 5.818213 7.293782 4.998376 6.867294 5.428147 7.176640 6.540272 4.770408 5.539479 4.136045 5.718864 4.394341 5.203870 3.085527 4.346411 1.770420 1.767036 0.000000 5.261860 5.290389 5.470287 5.324497 6.149102 8.622539 2.154152 3.088062 3.471865 2.813162 1.094405 3.338356 4.722018 4.285571 6.713436 6.835053 7.717769 5.925314 8.121791 6.545157 8.572507 7.878592 5.217158 5.415772 4.558948 4.968779 4.037205 4.266657 3.845961 3.685202 3.811036 3.164030 2.613486 0.000000 6.367030 6.428742 4.458796 4.909636 4.784182 7.360942 2.151861 3.507430 3.074692 2.756882 1.092821 4.113806 4.099586 5.330445 5.623944 5.591716 6.511033 4.566066 6.892971 5.170707 7.295231 6.554095 3.736826 3.714189 3.383718 3.298268 2.937732 2.884650 4.330941 3.089349 3.763942 2.551061 3.093690 1.768583 0.000000 5.379745 4.866745 4.589295 5.033459 6.360965 7.484519 2.187591 2.821381 2.718065 3.495488 1.091276 2.819409 4.123630 4.020810 5.968567 6.367646 6.717436 5.632280 7.744788 6.515047 8.396909 7.867090 5.391091 5.177507 5.146210 4.655108 4.633751 4.361095 3.863157 2.421139 4.343117 3.773994 3.798669 1.767460 1.765223 0.000000 3.690153 2.782418 4.915683 4.916909 8.022628 7.736489 2.927635 2.202787 2.821017 4.364435 2.905313 1.083688 4.191749 2.055325 6.312180 7.132402 7.007611 6.784728 8.473198 7.891874 9.373382 9.125754 7.281306 7.129435 7.128617 6.787929 6.800394 6.618564 3.118469 2.602384 4.814419 5.069245 4.646888 3.251102 3.877981 2.278162 0.000000 7.196250 8.527377 2.070544 2.336670 5.634631 3.138874 5.047197 5.011026 3.942008 5.085521 6.232720 6.163574 2.503503 7.039269 1.094545 2.150115 2.092545 3.268609 2.758198 4.443188 4.084438 4.777930 6.068387 6.141473 6.919749 7.043668 7.737345 7.793976 4.846733 4.331606 4.500336 5.088101 6.126812 7.136478 6.259560 6.498325 6.541333 0.000000 7.573076 8.427298 2.394705 3.379081 2.699458 4.676391 3.502045 4.522209 3.254229 3.350694 4.051285 5.748124 2.783003 6.974708 2.738113 2.151252 3.717452 1.079807 3.399801 2.150653 3.866333 3.399797 2.630271 2.714556 3.523465 3.639160 4.282151 4.332377 4.856987 3.514317 3.507600 2.678404 4.344452 4.940186 3.531495 4.568513 5.832653 3.544257 0.000000 9.655745 11.090587 4.114387 4.567482 5.242664 3.609392 6.985365 7.328116 6.170605 6.639946 8.015501 8.600812 4.794395 9.553515 2.715792 2.155713 2.995708 3.402338 1.084195 3.868770 2.153546 3.401087 6.134581 6.290659 7.241577 7.509947 8.324268 8.445556 7.161606 6.523183 6.081955 6.266262 7.634321 8.899043 7.733976 8.427712 8.929055 2.662901 4.296298 0.000000 11.153895 12.709352 5.836728 6.120631 4.493290 5.671023 8.000338 8.691042 7.594435 7.287246 8.867972 10.078963 6.379954 11.094081 4.668112 3.389588 5.108178 3.870176 2.148185 3.384932 1.083644 2.143943 5.728918 6.159733 6.814409 7.538744 8.082124 8.402399 8.529862 8.027026 6.830468 6.641536 8.124336 9.622995 8.366585 9.475507 10.407915 4.818386 4.949974 2.477757 0.000000 11.049275 12.441574 6.090870 6.411736 2.542034 6.800365 7.304158 8.357365 7.332064 6.418164 7.867421 9.743288 6.480445 10.848100 5.398325 3.869977 6.096396 3.394708 3.409271 2.139278 2.165611 1.082745 3.879771 4.584314 4.837120 5.952901 6.148797 6.626002 8.347466 7.764831 6.259201 5.522168 7.082399 8.477933 7.168912 8.605798 9.988117 5.840671 4.281153 4.307636 2.494043 0.000000 9.938189 10.309639 4.600620 6.066914 2.682125 5.606808 5.551147 6.776518 5.486839 5.500163 5.412135 7.764582 5.335009 9.077027 4.770015 3.948683 5.086944 2.901526 4.736499 2.836260 4.686461 3.850451 2.150415 1.082890 3.401452 2.159646 3.875646 3.407199 7.324257 5.345121 5.947867 4.577913 6.271017 6.218973 4.479984 5.762074 7.548436 5.776576 2.707624 5.675993 5.605553 4.311338 0.000000 8.867152 9.856432 6.205523 6.162336 2.557880 8.642674 4.838384 6.281089 5.815298 3.857787 4.754863 7.401626 5.941024 8.456628 6.601935 5.632255 7.699441 4.308845 6.345176 3.727140 5.954646 4.726429 2.137668 3.395122 1.083029 3.870630 2.167383 3.409242 6.531629 6.284178 4.434413 2.884068 3.912152 4.859285 3.992931 5.715004 7.547929 7.152557 4.020332 7.398438 6.797719 4.758086 4.280161 0.000000 9.968475 9.688701 5.678108 7.211802 4.569133 7.020654 5.632518 6.881207 5.789483 5.999702 4.846533 7.474154 6.241270 8.783546 6.359646 5.959030 6.599264 4.889243 6.991807 5.067574 7.105246 6.242637 3.385123 2.143615 3.871856 1.083996 3.395432 2.153880 7.699607 5.348053 6.777288 5.239447 6.558294 5.519407 3.858979 4.904376 6.964703 7.381243 4.214422 7.880295 8.063047 6.652979 2.480829 4.954555 0.000000 8.917302 9.219065 7.064017 7.314243 4.508520 9.642671 4.949253 6.412456 6.122242 4.558216 4.113280 7.113203 6.788731 8.156756 7.850621 7.207034 8.795015 5.854636 8.187914 5.630665 8.016271 6.832894 3.386693 3.876802 2.145746 3.395939 1.083972 2.153398 6.968808 6.306836 5.514915 3.864904 4.370184 3.933382 3.294074 4.862538 6.980102 8.524452 5.176473 9.219993 8.950003 6.962766 4.959580 2.495434 4.294686 0.000000 9.475753 9.122773 6.832379 7.774499 5.246699 8.952832 5.348823 6.707907 6.103878 5.596412 4.162575 7.144573 6.916510 8.321423 7.744540 7.333865 8.329446 6.076335 8.444526 6.132365 8.471211 7.417362 3.865882 3.402235 3.400353 2.153985 2.153804 1.083584 7.536765 5.851873 6.597387 4.950233 5.740463 4.345057 3.210634 4.391745 6.662814 8.615991 5.250372 9.414110 9.460257 7.702545 4.302602 4.308686 2.483197 2.484164 0.000000 C22H19Cl2NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.4344,-.8155,-1.5532;-6.5055,.2759,.9455;.4578,-1.8183,.9892;-.4984,-2.0738,-1.0492;3.8168,1.3371,-1.0441;2.3045,-3.9438,2.7893;-1.4463,.8733,-.3256;-2.6058,-.1007,-.2954;-1.3374,-.4238,.4883;-.6869,1.0153,-1.6315;-1.5021,2.158,.4802;-3.855,.1712,.4357;-.4675,-1.522,.0215;-5.0853,-.0902,-.0053;1.4963,-2.7346,.6097;2.6594,-2.0317,-.0898;1.9339,-3.4006,1.8434;2.6827,-.6438,-.1895;3.6876,-2.7995,-.6356;3.7481,-.0232,-.8417;4.7457,-2.1651,-1.2822;4.784,-.7783,-1.3878;3.1229,2.222,-.2382;3.1729,2.1542,1.1542;2.4329,3.2479,-.8787;2.508,3.1208,1.9053;1.7822,4.216,-.1166;1.8123,4.1537,1.2759;-2.7119,-.6898,-1.1985;-1.3577,-.2992,1.5639;-.646,.0819,-2.192;.3363,1.3522,-1.4427;-1.1768,1.7697,-2.2542;-2.0438,2.928,-.0778;-.4901,2.5265,.6658;-1.9949,2.0336,1.4459;-3.7857,.6257,1.417;1.0787,-3.4891,-.0644;1.8852,-.0506,.2327;3.6672,-3.8803,-.5524;5.5483,-2.7556,-1.7081;5.5961,-.2688,-1.8909;3.724,1.3564,1.6363;2.4221,3.2753,-1.9613;2.544,3.07,2.9875;1.2462,5.016,-.6143;1.3015,4.9048,1.8667; 0.2098770 0.0877496 0.0716155 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= 746 RedAO= T EigKep= 1.04D-06 NBF= 746 NBsUse= 744 1.00D-06 EigRej= 7.84D-07 NBFU= 744 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= 756 756 756 756 756 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.94425645263 -2050.94425645 1 2.044032948977e+03 -1.041890014989e+04 3.523547322961e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414364904 LenY= 1413765054 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. PT822.700S 2024-09-21T08:13:18.000 -101.57697 -101.57538 -19.19993 -19.18426 -19.13946 -14.33153 -10.33054 -10.30080 -10.29727 -10.26149 -10.25810 -10.22670 -10.22631 -10.21902 -10.21644 -10.21515 -10.21253 -10.19951 -10.19932 -10.19874 -10.19815 -10.19729 -10.19546 -10.19487 -10.19346 -10.19333 -10.18304 -10.17625 -9.49136 -9.48968 -7.25625 -7.25467 -7.24601 -7.24570 -7.24426 -7.24405 -1.14041 -1.10382 -1.05616 -0.93145 -0.92993 -0.90993 -0.89229 -0.87792 -0.84799 -0.82584 -0.78707 -0.78513 -0.77490 -0.76902 -0.75598 -0.74266 -0.71335 -0.68577 -0.66180 -0.64265 -0.63113 -0.61377 -0.60670 -0.58586 -0.57760 -0.57519 -0.54828 -0.53656 -0.53288 -0.51272 -0.50728 -0.50448 -0.49890 -0.49682 -0.49143 -0.48193 -0.47084 -0.46697 -0.45918 -0.45446 -0.44937 -0.44057 -0.43032 -0.42703 -0.42462 -0.42054 -0.41648 -0.40760 -0.40429 -0.39875 -0.39543 -0.39024 -0.38892 -0.38370 -0.37814 -0.37124 -0.36864 -0.36372 -0.35532 -0.35219 -0.35115 -0.34272 -0.33990 -0.33645 -0.32609 -0.31478 -0.30476 -0.28368 -0.27845 -0.27555 -0.25609 -0.24471 -0.04731 -0.04219 -0.03935 -0.03359 -0.02382 -0.02062 -0.01924 -0.01210 -0.00793 -0.00065 0.00089 0.00681 0.01375 0.01472 0.01723 0.01907 0.02295 0.02656 0.02870 0.03266 0.03360 0.03827 0.04613 0.04738 0.04841 0.05556 0.05771 0.06079 0.06682 0.06856 0.06941 0.07206 0.07841 0.08363 0.08491 0.08803 0.08965 0.09245 0.09440 0.09592 0.09869 0.09934 0.10309 0.10658 0.10854 0.11082 0.11384 0.11641 0.11847 0.11929 0.12150 0.12524 0.12752 0.12975 0.13307 0.13500 0.13513 0.14016 0.14162 0.14389 0.14524 0.14760 0.14913 0.15251 0.15276 0.15530 0.15801 0.16067 0.16285 0.16481 0.16828 0.17054 0.17411 0.17816 0.17833 0.18193 0.18377 0.18657 0.18769 0.18877 0.19216 0.19472 0.19704 0.19918 0.20034 0.20421 0.20658 0.20867 0.20901 0.21138 0.21276 0.21675 0.21844 0.22106 0.22413 0.22804 0.22954 0.23106 0.23268 0.23483 0.23725 0.23915 0.23927 0.24405 0.24576 0.24794 0.25061 0.25298 0.25502 0.25565 0.26074 0.26136 0.26695 0.26799 0.27087 0.27607 0.27700 0.27870 0.28238 0.28344 0.28542 0.28892 0.29078 0.29391 0.29565 0.30000 0.30588 0.30724 0.30983 0.31114 0.31354 0.31539 0.31724 0.32065 0.32229 0.32684 0.33202 0.33367 0.34019 0.34115 0.34587 0.35193 0.35388 0.35655 0.36090 0.36593 0.36874 0.37305 0.37616 0.38458 0.38690 0.39069 0.39473 0.39760 0.40212 0.40998 0.41404 0.42758 0.43337 0.43766 0.44003 0.44666 0.45223 0.45829 0.45958 0.46626 0.46728 0.47686 0.48596 0.48890 0.49164 0.49254 0.50194 0.51069 0.51775 0.52481 0.52823 0.53248 0.53513 0.54431 0.54958 0.55131 0.55517 0.55951 0.56295 0.56532 0.57203 0.57515 0.57594 0.57896 0.58415 0.59472 0.60148 0.60732 0.61137 0.61622 0.62099 0.62657 0.62887 0.63488 0.63883 0.64189 0.64319 0.65363 0.65582 0.65830 0.66480 0.66725 0.67140 0.67212 0.67544 0.68039 0.68399 0.68753 0.68875 0.69385 0.69544 0.70127 0.70373 0.70541 0.70671 0.71536 0.71661 0.71898 0.72737 0.72979 0.73152 0.73319 0.74299 0.74393 0.74876 0.75189 0.75633 0.75872 0.76296 0.76808 0.77385 0.78284 0.78854 0.79065 0.79629 0.79753 0.80421 0.81024 0.81388 0.81925 0.82814 0.83219 0.83428 0.83982 0.84232 0.84640 0.86084 0.86295 0.86618 0.87176 0.87886 0.88585 0.89133 0.90056 0.90323 0.90870 0.91339 0.91949 0.92742 0.93124 0.93502 0.93804 0.94670 0.95006 0.95412 0.95670 0.96158 0.96687 0.96873 0.97914 0.98368 0.99534 1.00121 1.00414 1.01447 1.01836 1.02714 1.03080 1.03810 1.04020 1.04090 1.04911 1.05783 1.06717 1.06954 1.07392 1.08590 1.09478 1.10517 1.11196 1.11457 1.12250 1.13591 1.13866 1.14072 1.15437 1.15633 1.15715 1.16965 1.18072 1.20161 1.21598 1.21702 1.22174 1.24376 1.24865 1.27123 1.28370 1.28715 1.30083 1.31261 1.31715 1.32942 1.33262 1.33833 1.35646 1.36084 1.37541 1.38529 1.40622 1.41260 1.42955 1.43407 1.44123 1.44640 1.45375 1.46522 1.47298 1.47799 1.48450 1.49542 1.49813 1.50855 1.51022 1.51448 1.51601 1.53131 1.54175 1.54752 1.55067 1.55511 1.56078 1.56765 1.56879 1.57581 1.57841 1.58930 1.59277 1.60627 1.61245 1.61557 1.61846 1.63821 1.64245 1.64853 1.65472 1.65747 1.66017 1.67238 1.67420 1.68080 1.68735 1.69217 1.70547 1.70907 1.71287 1.72675 1.74131 1.74528 1.75343 1.75884 1.76715 1.77004 1.77456 1.78202 1.78846 1.79449 1.80422 1.81149 1.81649 1.82188 1.83816 1.84545 1.84858 1.85672 1.87414 1.89127 1.89307 1.89639 1.90164 1.91372 1.91888 1.92571 1.92750 1.92954 1.93987 1.94811 1.95384 1.96210 1.96579 1.96983 1.98176 1.98768 1.99515 2.00443 2.00721 2.01033 2.02087 2.02476 2.03958 2.04419 2.05670 2.06573 2.07560 2.08018 2.08464 2.09135 2.09918 2.10330 2.10924 2.12945 2.13686 2.14695 2.17584 2.18398 2.19026 2.20853 2.21613 2.22920 2.23654 2.25050 2.26396 2.26567 2.26988 2.28682 2.29783 2.31682 2.32475 2.33044 2.33541 2.34834 2.37186 2.38967 2.39661 2.40340 2.40794 2.42393 2.43061 2.44066 2.45050 2.47617 2.47696 2.48562 2.49722 2.50611 2.51955 2.52518 2.54132 2.55652 2.56003 2.58264 2.58334 2.60488 2.61318 2.62650 2.63604 2.64452 2.65154 2.66058 2.66653 2.67501 2.68078 2.69758 2.70293 2.71116 2.71622 2.72223 2.72768 2.73917 2.74258 2.74796 2.75163 2.75341 2.75812 2.76375 2.76692 2.77885 2.78465 2.80084 2.80790 2.81649 2.82283 2.82601 2.83880 2.84272 2.84868 2.85637 2.86151 2.87290 2.87432 2.88452 2.89243 2.90171 2.90888 2.91446 2.92877 2.93381 2.94221 2.95041 2.96745 2.97702 2.98185 2.99601 3.01534 3.03510 3.04854 3.06317 3.06486 3.07369 3.07963 3.08664 3.10634 3.11343 3.11618 3.12739 3.14534 3.14984 3.17000 3.17383 3.19462 3.20502 3.21823 3.22492 3.26024 3.27533 3.28908 3.32655 3.34207 3.35723 3.36791 3.37206 3.38941 3.41861 3.44918 3.45258 3.50278 3.53305 3.54072 3.55921 3.61012 3.61148 3.63679 3.63729 3.66858 3.67881 3.70447 3.72360 3.77300 3.79295 3.82312 3.83260 3.86084 3.87726 3.94554 3.97560 3.97648 4.01092 4.02247 4.02588 4.06263 4.09585 4.13397 4.14002 4.15082 4.16823 4.18277 4.21590 4.25690 4.30000 4.30635 4.51784 4.53822 4.63095 4.82445 4.84683 5.11434 5.12483 5.14282 5.26707 5.41436 5.42874 5.66353 5.89091 5.89505 9.74638 9.77990 23.48874 23.59287 23.62621 23.74946 23.77943 23.86226 23.87334 23.93593 23.93766 23.95272 23.95580 23.97394 23.98747 23.99870 24.05850 24.06118 24.07903 24.08839 24.16675 24.17462 24.17847 24.34969 25.79537 25.86014 25.91496 26.04366 26.43281 26.53297 35.88312 49.92010 49.97229 50.02303 215.73636 215.77195 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.392041 0.547465 0.155067 -0.147742 0.036796 -0.245144 0.054247 0.884333 -0.232332 -0.659327 -0.630164 -0.730421 -0.787284 -0.624478 0.890123 0.401548 -0.561506 0.890017 -0.359631 -0.986483 -0.101711 -0.515389 -0.323137 -0.133928 0.064429 -0.041826 -0.037072 -0.176475 0.181371 0.177082 0.172151 0.183260 0.152350 0.154397 0.203335 0.126388 0.149457 0.226666 0.171315 0.125636 0.136623 0.135574 0.148628 0.139282 0.133609 0.130641 0.130220 -0.00000 1.0791 4.0219 -1.1948 4.3322 -190.2242 -179.9453 -185.4627 -2.9512 -11.2010 13.5337 -5.0135 5.2655 -0.2520 -2.9512 -11.2010 13.5337 67.5813 50.1303 -32.9700 -36.1771 -23.2285 -30.8267 -39.4694 63.9679 -57.3649 44.1481 -13259.7553 -5156.6763 -1714.1764 -182.1611 -261.1160 24.2097 252.6004 -57.2130 180.5634 -3119.9659 -2406.8551 -1291.9917 179.9171 -175.6421 146.1152 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON20 ALCAMI 2024-09-21T00:00:00.000 0 Wavefunction Cypermethrin CONF75 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2050.9442565 RMSD=4.117e-09 Dipole=-0.8464809,1.0283303,-1.063512 Quadrupole=8.5571573,-3.7820887,-4.7750686,-6.5103932,-9.4825049,-1.6020921 PG=C01 [X(C22H19Cl2N1O3)] 0 -2.4046925339 -5.0639577038 -0.5271051592 0 -4.4397573868 -4.534702208 1.5126101276 0 1.3760669336 -0.1701632078 1.4590623085 0 1.4408079404 -1.7003208032 -0.2110009698 0 1.4550682804 3.5070374482 -1.9827479771 0 3.7220936267 0.714851349 3.6682712575 0 -1.5441898034 -0.6455073641 -0.5018872633 0 -1.511141004 -2.0653237246 0.0242694128 0 -0.6676378589 -0.9944444972 0.709122963 0 -0.9032771484 -0.3857215722 -1.8524488774 0 -2.7367592756 0.2497480491 -0.2201297158 0 -2.6383852324 -2.6705318279 0.7537140061 0 0.8018960847 -1.0441294334 0.5719115257 0 -3.0882389781 -3.9148849414 0.5937329002 0 2.7897552861 0.0370465165 1.3152042945 0 3.113522168 1.1040307967 0.2698783063 0 3.2913576711 0.4148862649 2.6428456267 0 2.0901582074 1.8305495966 -0.3314395839 0 4.4443181203 1.3298115572 -0.0803405889 0 2.4071311266 2.7919760327 -1.2910593661 0 4.745120361 2.2946132685 -1.0389608593 0 3.7330075489 3.0304892778 -1.6471346257 0 0.1803517067 3.6881961464 -1.476348252 0 -0.0449911589 4.1307336396 -0.1728187336 0 -0.880212517 3.4910601982 -2.356757971 0 -1.352316603 4.3608913401 0.2495343042 0 -2.182531976 3.7367685098 -1.9265774526 0 -2.4241127435 4.1665663275 -0.622465711 0 -0.9263428243 -2.7476375815 -0.5811194016 0 -1.0125356564 -0.6045556809 1.6587783402 0 -0.042141288 -1.0278735499 -2.0340963806 0 -0.5810911796 0.6567474032 -1.9272221191 0 -1.6391047343 -0.564745565 -2.6420493566 0 -3.5301902581 0.0587532603 -0.949314487 0 -2.4448228207 1.2991763216 -0.3080549481 0 -3.154165099 0.1011981109 0.7771609734 0 -3.1599909892 -2.0642202718 1.4849413625 0 3.2610996864 -0.9056296671 1.0198650956 0 1.0600548164 1.6538452901 -0.0600629692 0 5.2386690773 0.7640129075 0.3933219579 0 5.7771598168 2.4756226462 -1.315390788 0 3.9480467781 3.7808619547 -2.3974923689 0 0.7921373087 4.2903211647 0.4953126105 0 -0.6685803949 3.1556059838 -3.3645449547 0 -1.5306591558 4.7035579824 1.2623628471 0 -3.0086693856 3.5851802287 -2.6117884074 0 -3.438040425 4.3522565363 -0.2883635515 Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] 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 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4047,-5.064,-.5271;-4.4398,-4.5347,1.5126;1.3761,-.1702,1.4591;1.4408,-1.7003,-.211;1.4551,3.507,-1.9827;3.7221,.7149,3.6683;-1.5442,-.6455,-.5019;-1.5111,-2.0653,.0243;-.6676,-.9944,.7091;-.9033,-.3857,-1.8524;-2.7368,.2497,-.2201;-2.6384,-2.6705,.7537;.8019,-1.0441,.5719;-3.0882,-3.9149,.5937;2.7898,.037,1.3152;3.1135,1.104,.2699;3.2914,.4149,2.6428;2.0902,1.8305,-.3314;4.4443,1.3298,-.0803;2.4071,2.792,-1.2911;4.7451,2.2946,-1.039;3.733,3.0305,-1.6471;.1804,3.6882,-1.4763;-.045,4.1307,-.1728;-.8802,3.4911,-2.3568;-1.3523,4.3609,.2495;-2.1825,3.7368,-1.9266;-2.4241,4.1666,-.6225;-.9263,-2.7476,-.5811;-1.0125,-.6046,1.6588;-.0421,-1.0279,-2.0341;-.5811,.6567,-1.9272;-1.6391,-.5647,-2.642;-3.5302,.0588,-.9493;-2.4448,1.2992,-.3081;-3.1542,.1012,.7772;-3.16,-2.0642,1.4849;3.2611,-.9056,1.0199;1.0601,1.6538,-.0601;5.2387,.764,.3933;5.7772,2.4756,-1.3154;3.948,3.7809,-2.3975;.7921,4.2903,.4953;-.6686,3.1556,-3.3645;-1.5307,4.7036,1.2624;-3.0087,3.5852,-2.6118;-3.438,4.3523,-.2884; oldchk=opt-b3lyp-pople.chk #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 Cypermethrin CONF75 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 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 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 774 A 746 A 746 1194 774 108 108 2800.4322238177 47 47 47 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 -0.0566023212 0.000000 2.929512 0.000000 6.495247 7.271580 0.000000 5.118774 6.751711 2.265984 0.000000 9.512024 10.565797 5.037271 5.500534 0.000000 9.409215 9.940850 3.341810 5.107453 6.698487 0.000000 4.501534 5.250557 3.549532 3.179223 5.332178 6.853797 0.000000 3.177146 4.109718 3.739817 2.983719 6.624026 6.956642 1.514533 0.000000 4.594187 5.235256 2.327784 2.406332 5.658214 5.563092 1.535137 1.525550 0.000000 5.088878 6.406587 4.025914 3.149168 4.553278 7.285854 1.517325 2.590875 2.643430 0.000000 5.332914 5.365963 4.462214 4.610306 5.593583 7.553328 1.517594 2.630861 2.587043 2.535733 0.000000 2.724628 2.701110 4.781755 4.302534 7.899807 7.772461 2.621931 1.472768 2.587490 3.875957 3.079949 0.000000 5.258238 6.367413 1.371323 1.204885 5.259852 4.605324 2.610759 2.587062 1.476762 3.036221 3.850134 3.809695 0.000000 1.744672 1.747888 5.890820 5.105307 9.075507 8.790215 3.778002 2.496478 3.794944 4.817972 4.257943 1.332808 4.834756 0.000000 7.509769 8.556033 1.436017 2.677201 4.969780 2.620229 4.748766 4.958244 3.658535 4.883774 5.739761 6.091877 2.381808 7.119628 0.000000 8.314443 9.507456 2.460992 3.300546 3.687714 3.474319 5.034956 5.611830 4.346689 4.781037 5.932596 6.896801 3.170084 7.984750 1.528394 0.000000 8.515357 9.249108 2.326363 4.005381 5.859136 1.151959 5.864836 6.006028 4.625921 6.200291 6.675484 6.946256 3.551748 7.977784 1.468673 2.477402 0.000000 8.232630 9.303588 2.778250 3.592103 2.437370 4.461578 4.400954 5.317303 4.082744 4.023181 5.080399 6.617886 3.277109 7.789850 2.533284 1.391649 3.506188 0.000000 9.380236 10.763680 3.746178 4.268471 4.158736 3.866765 6.319954 6.856047 5.670759 5.888989 7.263191 8.176985 4.396392 9.203295 2.521183 1.394506 3.095505 2.419888 0.000000 9.244077 10.412524 4.171394 4.720279 1.377015 5.535209 5.296416 6.377798 5.271804 4.622956 5.836902 7.712154 4.556659 8.873191 3.811646 2.405135 4.680600 1.394877 2.784582 0.000000 10.272798 11.726553 4.864747 5.250095 3.631136 5.069543 6.963345 7.699371 6.570514 6.304788 7.799390 9.076481 5.412128 10.128429 3.802914 2.406794 4.382066 2.786533 1.392938 2.403563 0.000000 10.219878 11.576277 5.044582 5.449516 2.351328 5.797917 6.532485 7.500800 6.412310 5.762620 7.185176 8.880336 5.487996 9.989450 4.315771 2.787462 5.043844 2.422780 2.419320 1.393423 1.391316 0.000000 9.175168 9.894207 4.993326 5.676792 1.383532 6.917501 4.764935 6.181908 5.236649 4.232317 4.680870 7.304237 5.193899 8.530871 5.285134 4.281437 6.112338 2.899832 5.068750 2.407507 4.792754 3.617058 0.000000 9.499266 9.861258 4.814577 6.017496 2.432081 6.372845 5.016808 6.370209 5.237648 4.894505 4.723336 7.337668 5.296324 8.636026 5.196949 4.396944 5.732950 3.142431 5.292222 3.009259 5.202567 4.202073 1.394922 0.000000 8.880315 9.594542 5.749421 6.077980 2.365095 8.074004 4.581768 6.077891 5.437331 3.909514 4.303260 7.122599 5.654603 8.272170 6.235558 5.342943 7.201450 3.960090 6.180914 3.525771 5.900207 4.690148 1.392401 2.424122 0.000000 9.515169 9.500486 5.425633 6.689688 3.686945 7.122570 5.066111 6.432123 5.418453 5.210595 4.363343 7.165827 5.827419 8.462882 6.081780 5.527320 6.546954 4.311704 6.549598 4.355269 6.565703 5.588188 2.404217 1.393002 2.787875 0.000000 8.914071 9.237982 6.276169 6.755275 3.645280 8.677495 4.652050 6.157990 5.623717 4.317049 3.921536 6.960263 6.164920 8.106792 6.994336 6.309034 7.866257 4.943078 7.288153 4.728797 7.131623 5.964103 2.405885 2.792841 1.393364 2.411275 0.000000 9.231037 9.183324 6.130363 7.037562 4.163339 8.252310 4.893348 6.331527 5.611984 4.954707 3.949821 6.977513 6.243799 8.199394 6.927620 6.390681 7.576540 5.091200 7.450934 5.067291 7.421292 6.344348 2.782299 2.421505 2.418203 1.395311 1.394200 0.000000 2.748413 4.463338 4.013329 2.614816 6.837883 7.187080 2.192479 1.083530 2.192108 2.682435 3.520262 2.172283 2.686676 2.723332 5.015964 5.646243 6.179361 5.488298 6.761684 6.504105 7.602592 7.498846 6.591370 6.946617 6.486630 7.169562 6.740608 7.074690 0.000000 5.157757 5.216634 2.435981 3.273480 6.021211 5.309954 2.225491 2.248126 1.082965 3.519736 2.689438 2.780429 2.160247 4.049833 3.871319 4.676822 4.531131 4.417852 6.045127 5.650849 6.988103 6.831017 5.447909 5.168545 5.737256 5.172725 5.750719 5.473594 3.101189 0.000000 4.913517 6.649511 3.866412 2.444381 4.775949 7.051493 2.179454 2.733337 2.813826 1.089454 3.490524 4.148578 2.739332 4.951670 4.513481 4.451014 5.921787 3.951750 5.431773 4.598075 5.911606 5.556239 4.754146 5.484122 4.607302 5.997526 5.224428 5.886314 2.418790 3.841639 0.000000 6.165413 7.326179 3.997646 3.548135 3.503310 7.059060 2.157546 3.476059 3.111951 1.093680 2.779697 4.742432 3.324350 5.791444 4.718047 4.321745 5.994988 3.325644 5.396177 3.727382 5.642707 4.931992 3.157968 3.928602 2.882239 4.365059 3.471476 4.173481 3.677095 3.825759 1.771958 0.000000 5.030112 6.392606 5.105494 4.084775 5.156355 8.378542 2.143788 3.062248 3.515501 1.094057 2.780996 4.118751 4.064214 4.877880 5.969658 5.818213 7.293782 4.998376 6.867294 5.428147 7.176640 6.540272 4.770408 5.539479 4.136045 5.718864 4.394341 5.203870 3.085527 4.346411 1.770420 1.767036 0.000000 5.261860 5.290389 5.470287 5.324497 6.149102 8.622539 2.154152 3.088062 3.471865 2.813162 1.094405 3.338356 4.722018 4.285571 6.713436 6.835053 7.717769 5.925314 8.121791 6.545157 8.572507 7.878592 5.217158 5.415772 4.558948 4.968779 4.037205 4.266657 3.845961 3.685202 3.811036 3.164030 2.613486 0.000000 6.367030 6.428742 4.458796 4.909636 4.784182 7.360942 2.151861 3.507430 3.074692 2.756882 1.092821 4.113806 4.099586 5.330445 5.623944 5.591716 6.511033 4.566066 6.892971 5.170707 7.295231 6.554095 3.736826 3.714189 3.383718 3.298268 2.937732 2.884650 4.330941 3.089349 3.763942 2.551061 3.093690 1.768583 0.000000 5.379745 4.866745 4.589295 5.033459 6.360965 7.484519 2.187591 2.821381 2.718065 3.495488 1.091276 2.819409 4.123630 4.020810 5.968567 6.367646 6.717436 5.632280 7.744788 6.515047 8.396909 7.867090 5.391091 5.177507 5.146210 4.655108 4.633751 4.361095 3.863157 2.421139 4.343117 3.773994 3.798669 1.767460 1.765223 0.000000 3.690153 2.782418 4.915683 4.916909 8.022628 7.736489 2.927635 2.202787 2.821017 4.364435 2.905313 1.083688 4.191749 2.055325 6.312180 7.132402 7.007611 6.784728 8.473198 7.891874 9.373382 9.125754 7.281306 7.129435 7.128617 6.787929 6.800394 6.618564 3.118469 2.602384 4.814419 5.069245 4.646888 3.251102 3.877981 2.278162 0.000000 7.196250 8.527377 2.070544 2.336670 5.634631 3.138874 5.047197 5.011026 3.942008 5.085521 6.232720 6.163574 2.503503 7.039269 1.094545 2.150115 2.092545 3.268609 2.758198 4.443188 4.084438 4.777930 6.068387 6.141473 6.919749 7.043668 7.737345 7.793976 4.846733 4.331606 4.500336 5.088101 6.126812 7.136478 6.259560 6.498325 6.541333 0.000000 7.573076 8.427298 2.394705 3.379081 2.699458 4.676391 3.502045 4.522209 3.254229 3.350694 4.051285 5.748124 2.783003 6.974708 2.738113 2.151252 3.717452 1.079807 3.399801 2.150653 3.866333 3.399797 2.630271 2.714556 3.523465 3.639160 4.282151 4.332377 4.856987 3.514317 3.507600 2.678404 4.344452 4.940186 3.531495 4.568513 5.832653 3.544257 0.000000 9.655745 11.090587 4.114387 4.567482 5.242664 3.609392 6.985365 7.328116 6.170605 6.639946 8.015501 8.600812 4.794395 9.553515 2.715792 2.155713 2.995708 3.402338 1.084195 3.868770 2.153546 3.401087 6.134581 6.290659 7.241577 7.509947 8.324268 8.445556 7.161606 6.523183 6.081955 6.266262 7.634321 8.899043 7.733976 8.427712 8.929055 2.662901 4.296298 0.000000 11.153895 12.709352 5.836728 6.120631 4.493290 5.671023 8.000338 8.691042 7.594435 7.287246 8.867972 10.078963 6.379954 11.094081 4.668112 3.389588 5.108178 3.870176 2.148185 3.384932 1.083644 2.143943 5.728918 6.159733 6.814409 7.538744 8.082124 8.402399 8.529862 8.027026 6.830468 6.641536 8.124336 9.622995 8.366585 9.475507 10.407915 4.818386 4.949974 2.477757 0.000000 11.049275 12.441574 6.090870 6.411736 2.542034 6.800365 7.304158 8.357365 7.332064 6.418164 7.867421 9.743288 6.480445 10.848100 5.398325 3.869977 6.096396 3.394708 3.409271 2.139278 2.165611 1.082745 3.879771 4.584314 4.837120 5.952901 6.148797 6.626002 8.347466 7.764831 6.259201 5.522168 7.082399 8.477933 7.168912 8.605798 9.988117 5.840671 4.281153 4.307636 2.494043 0.000000 9.938189 10.309639 4.600620 6.066914 2.682125 5.606808 5.551147 6.776518 5.486839 5.500163 5.412135 7.764582 5.335009 9.077027 4.770015 3.948683 5.086944 2.901526 4.736499 2.836260 4.686461 3.850451 2.150415 1.082890 3.401452 2.159646 3.875646 3.407199 7.324257 5.345121 5.947867 4.577913 6.271017 6.218973 4.479984 5.762074 7.548436 5.776576 2.707624 5.675993 5.605553 4.311338 0.000000 8.867152 9.856432 6.205523 6.162336 2.557880 8.642674 4.838384 6.281089 5.815298 3.857787 4.754863 7.401626 5.941024 8.456628 6.601935 5.632255 7.699441 4.308845 6.345176 3.727140 5.954646 4.726429 2.137668 3.395122 1.083029 3.870630 2.167383 3.409242 6.531629 6.284178 4.434413 2.884068 3.912152 4.859285 3.992931 5.715004 7.547929 7.152557 4.020332 7.398438 6.797719 4.758086 4.280161 0.000000 9.968475 9.688701 5.678108 7.211802 4.569133 7.020654 5.632518 6.881207 5.789483 5.999702 4.846533 7.474154 6.241270 8.783546 6.359646 5.959030 6.599264 4.889243 6.991807 5.067574 7.105246 6.242637 3.385123 2.143615 3.871856 1.083996 3.395432 2.153880 7.699607 5.348053 6.777288 5.239447 6.558294 5.519407 3.858979 4.904376 6.964703 7.381243 4.214422 7.880295 8.063047 6.652979 2.480829 4.954555 0.000000 8.917302 9.219065 7.064017 7.314243 4.508520 9.642671 4.949253 6.412456 6.122242 4.558216 4.113280 7.113203 6.788731 8.156756 7.850621 7.207034 8.795015 5.854636 8.187914 5.630665 8.016271 6.832894 3.386693 3.876802 2.145746 3.395939 1.083972 2.153398 6.968808 6.306836 5.514915 3.864904 4.370184 3.933382 3.294074 4.862538 6.980102 8.524452 5.176473 9.219993 8.950003 6.962766 4.959580 2.495434 4.294686 0.000000 9.475753 9.122773 6.832379 7.774499 5.246699 8.952832 5.348823 6.707907 6.103878 5.596412 4.162575 7.144573 6.916510 8.321423 7.744540 7.333865 8.329446 6.076335 8.444526 6.132365 8.471211 7.417362 3.865882 3.402235 3.400353 2.153985 2.153804 1.083584 7.536765 5.851873 6.597387 4.950233 5.740463 4.345057 3.210634 4.391745 6.662814 8.615991 5.250372 9.414110 9.460257 7.702545 4.302602 4.308686 2.483197 2.484164 0.000000 C22H19Cl2NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.4344,-.8155,-1.5532;-6.5055,.2759,.9455;.4578,-1.8183,.9892;-.4984,-2.0738,-1.0492;3.8168,1.3371,-1.0441;2.3045,-3.9438,2.7893;-1.4463,.8733,-.3256;-2.6058,-.1007,-.2954;-1.3374,-.4238,.4883;-.6869,1.0153,-1.6315;-1.5021,2.158,.4802;-3.855,.1712,.4357;-.4675,-1.522,.0215;-5.0853,-.0902,-.0053;1.4963,-2.7346,.6097;2.6594,-2.0317,-.0898;1.9339,-3.4006,1.8434;2.6827,-.6438,-.1895;3.6876,-2.7995,-.6356;3.7481,-.0232,-.8417;4.7457,-2.1651,-1.2822;4.784,-.7783,-1.3878;3.1229,2.222,-.2382;3.1729,2.1542,1.1542;2.4329,3.2479,-.8787;2.508,3.1208,1.9053;1.7822,4.216,-.1166;1.8123,4.1537,1.2759;-2.7119,-.6898,-1.1985;-1.3577,-.2992,1.5639;-.646,.0819,-2.192;.3363,1.3522,-1.4427;-1.1768,1.7697,-2.2542;-2.0438,2.928,-.0778;-.4901,2.5265,.6658;-1.9949,2.0336,1.4459;-3.7857,.6257,1.417;1.0787,-3.4891,-.0644;1.8852,-.0506,.2327;3.6672,-3.8803,-.5524;5.5483,-2.7556,-1.7081;5.5961,-.2688,-1.8909;3.724,1.3564,1.6363;2.4221,3.2753,-1.9613;2.544,3.07,2.9875;1.2462,5.016,-.6143;1.3015,4.9048,1.8667; 0.2098770 0.0877496 0.0716155 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= 746 RedAO= T EigKep= 1.04D-06 NBF= 746 NBsUse= 744 1.00D-06 EigRej= 7.84D-07 NBFU= 744 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= 756 756 756 756 756 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.94425645262 -2050.94425645244 0.000000000184 -2050.94425645 2 2.044032949070e+03 -1.041890014993e+04 3.523547322907e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414364904 LenY= 1413765054 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.6452 266.91 0.0225 0.000 105 111 -0.12691 108 109 0.66645 -2050.77354833 2 Singlet-A 4.9442 250.77 0.1484 0.000 105 109 -0.11210 108 110 0.52650 108 111 -0.37735 108 112 0.20961 3 Singlet-A 4.9951 248.21 0.0148 0.000 104 111 0.14529 106 109 0.10557 108 110 -0.33152 108 111 -0.11426 108 112 0.53832 4 Singlet-A 5.0511 245.46 0.0475 0.000 108 109 -0.10049 108 110 0.28779 108 111 0.55403 108 112 0.26064 108 113 -0.11416 5 Singlet-A 5.2013 238.37 0.1210 0.000 107 109 0.49137 107 110 -0.39828 107 111 -0.13841 107 113 0.19760 107 114 0.17578 6 Singlet-A 5.3267 232.76 0.0188 0.000 107 109 0.49866 107 110 0.40260 107 111 0.12272 107 113 -0.14638 107 114 -0.19330 7 Singlet-A 5.4099 229.18 0.0321 0.000 107 110 0.29168 107 113 0.11728 107 114 0.42862 107 115 0.38857 107 116 0.21974 8 Singlet-A 5.4432 227.78 0.0109 0.000 106 109 0.45992 106 111 0.12255 106 112 0.10545 108 112 -0.14636 108 113 0.36015 108 114 -0.21057 9 Singlet-A 5.4812 226.20 0.0070 0.000 104 109 0.12027 104 110 0.15703 104 111 -0.17287 105 109 0.10922 106 109 -0.26053 107 111 0.25250 108 112 0.16565 108 113 0.37166 108 114 -0.22520 108 115 0.11931 10 Singlet-A 5.5096 225.03 0.0238 0.000 106 109 0.19871 107 110 -0.19147 107 111 0.60012 PT48892.100S 2024-09-21T09:55:58.000 -101.57697 -101.57538 -19.19993 -19.18426 -19.13946 -14.33153 -10.33054 -10.30080 -10.29727 -10.26149 -10.25810 -10.22670 -10.22631 -10.21902 -10.21644 -10.21515 -10.21253 -10.19951 -10.19932 -10.19874 -10.19815 -10.19729 -10.19546 -10.19487 -10.19346 -10.19333 -10.18304 -10.17625 -9.49136 -9.48968 -7.25625 -7.25467 -7.24601 -7.24570 -7.24426 -7.24405 -1.14041 -1.10382 -1.05616 -0.93145 -0.92993 -0.90993 -0.89229 -0.87792 -0.84799 -0.82584 -0.78707 -0.78513 -0.77490 -0.76902 -0.75598 -0.74266 -0.71335 -0.68577 -0.66180 -0.64265 -0.63113 -0.61377 -0.60670 -0.58586 -0.57760 -0.57519 -0.54828 -0.53656 -0.53288 -0.51272 -0.50728 -0.50448 -0.49890 -0.49682 -0.49143 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0.19704 0.19918 0.20034 0.20421 0.20658 0.20867 0.20901 0.21138 0.21276 0.21675 0.21844 0.22106 0.22413 0.22804 0.22954 0.23106 0.23268 0.23483 0.23725 0.23915 0.23927 0.24405 0.24576 0.24794 0.25061 0.25298 0.25502 0.25565 0.26074 0.26136 0.26695 0.26799 0.27087 0.27607 0.27700 0.27870 0.28238 0.28344 0.28542 0.28892 0.29078 0.29391 0.29565 0.30000 0.30588 0.30724 0.30983 0.31114 0.31354 0.31539 0.31724 0.32065 0.32229 0.32684 0.33202 0.33367 0.34019 0.34115 0.34587 0.35193 0.35388 0.35655 0.36090 0.36593 0.36874 0.37305 0.37616 0.38458 0.38690 0.39069 0.39473 0.39760 0.40212 0.40998 0.41404 0.42758 0.43337 0.43766 0.44003 0.44666 0.45223 0.45829 0.45958 0.46626 0.46728 0.47686 0.48596 0.48890 0.49164 0.49254 0.50194 0.51069 0.51775 0.52481 0.52823 0.53248 0.53513 0.54431 0.54958 0.55131 0.55517 0.55951 0.56295 0.56532 0.57203 0.57515 0.57594 0.57896 0.58415 0.59472 0.60148 0.60732 0.61137 0.61622 0.62099 0.62657 0.62887 0.63488 0.63883 0.64189 0.64319 0.65363 0.65582 0.65830 0.66480 0.66725 0.67140 0.67212 0.67544 0.68039 0.68399 0.68753 0.68875 0.69385 0.69544 0.70127 0.70373 0.70541 0.70671 0.71536 0.71661 0.71898 0.72737 0.72979 0.73152 0.73319 0.74299 0.74393 0.74876 0.75189 0.75633 0.75872 0.76296 0.76808 0.77385 0.78284 0.78854 0.79065 0.79629 0.79753 0.80421 0.81024 0.81388 0.81925 0.82814 0.83219 0.83428 0.83982 0.84232 0.84640 0.86084 0.86295 0.86618 0.87176 0.87886 0.88585 0.89133 0.90056 0.90323 0.90870 0.91339 0.91949 0.92742 0.93124 0.93502 0.93804 0.94670 0.95006 0.95412 0.95670 0.96158 0.96687 0.96873 0.97914 0.98368 0.99534 1.00121 1.00414 1.01447 1.01836 1.02714 1.03080 1.03810 1.04020 1.04090 1.04911 1.05783 1.06717 1.06954 1.07392 1.08590 1.09478 1.10517 1.11196 1.11457 1.12250 1.13591 1.13866 1.14072 1.15437 1.15633 1.15715 1.16965 1.18072 1.20161 1.21598 1.21702 1.22174 1.24376 1.24865 1.27123 1.28370 1.28715 1.30083 1.31261 1.31715 1.32942 1.33262 1.33833 1.35646 1.36084 1.37541 1.38529 1.40622 1.41260 1.42955 1.43407 1.44123 1.44640 1.45375 1.46522 1.47298 1.47799 1.48450 1.49542 1.49813 1.50855 1.51022 1.51448 1.51601 1.53131 1.54175 1.54752 1.55067 1.55511 1.56078 1.56765 1.56879 1.57581 1.57841 1.58930 1.59277 1.60627 1.61245 1.61557 1.61846 1.63821 1.64245 1.64853 1.65472 1.65747 1.66017 1.67238 1.67420 1.68080 1.68735 1.69217 1.70547 1.70907 1.71287 1.72675 1.74131 1.74528 1.75343 1.75884 1.76715 1.77004 1.77456 1.78202 1.78846 1.79449 1.80422 1.81149 1.81649 1.82188 1.83816 1.84545 1.84858 1.85672 1.87414 1.89127 1.89307 1.89639 1.90164 1.91372 1.91888 1.92571 1.92750 1.92954 1.93987 1.94811 1.95384 1.96210 1.96579 1.96983 1.98176 1.98768 1.99515 2.00443 2.00721 2.01033 2.02087 2.02476 2.03958 2.04419 2.05670 2.06573 2.07560 2.08018 2.08464 2.09135 2.09918 2.10330 2.10924 2.12945 2.13686 2.14695 2.17584 2.18398 2.19026 2.20853 2.21613 2.22920 2.23654 2.25050 2.26396 2.26567 2.26988 2.28682 2.29783 2.31682 2.32475 2.33044 2.33541 2.34834 2.37186 2.38967 2.39661 2.40340 2.40794 2.42393 2.43061 2.44066 2.45050 2.47617 2.47696 2.48562 2.49722 2.50611 2.51955 2.52518 2.54132 2.55652 2.56003 2.58264 2.58334 2.60488 2.61318 2.62650 2.63604 2.64452 2.65154 2.66058 2.66653 2.67501 2.68078 2.69758 2.70293 2.71116 2.71622 2.72223 2.72768 2.73917 2.74258 2.74796 2.75163 2.75341 2.75812 2.76375 2.76692 2.77885 2.78465 2.80084 2.80790 2.81649 2.82283 2.82601 2.83880 2.84272 2.84868 2.85637 2.86151 2.87290 2.87432 2.88452 2.89243 2.90171 2.90888 2.91446 2.92877 2.93381 2.94221 2.95041 2.96745 2.97702 2.98185 2.99601 3.01534 3.03510 3.04854 3.06317 3.06486 3.07369 3.07963 3.08664 3.10634 3.11343 3.11618 3.12739 3.14534 3.14984 3.17000 3.17383 3.19462 3.20502 3.21823 3.22492 3.26024 3.27533 3.28908 3.32655 3.34207 3.35723 3.36791 3.37206 3.38941 3.41861 3.44918 3.45258 3.50278 3.53305 3.54072 3.55921 3.61012 3.61148 3.63679 3.63729 3.66858 3.67881 3.70447 3.72360 3.77300 3.79295 3.82312 3.83260 3.86084 3.87726 3.94554 3.97560 3.97648 4.01092 4.02247 4.02588 4.06263 4.09585 4.13397 4.14002 4.15082 4.16823 4.18277 4.21590 4.25690 4.30000 4.30635 4.51784 4.53822 4.63095 4.82445 4.84683 5.11434 5.12483 5.14282 5.26707 5.41436 5.42874 5.66353 5.89091 5.89505 9.74638 9.77990 23.48874 23.59287 23.62621 23.74946 23.77943 23.86226 23.87334 23.93593 23.93766 23.95272 23.95580 23.97394 23.98747 23.99870 24.05850 24.06118 24.07903 24.08839 24.16675 24.17462 24.17847 24.34969 25.79537 25.86014 25.91496 26.04366 26.43281 26.53297 35.88312 49.92010 49.97229 50.02303 215.73636 215.77195 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.392041 0.547465 0.155067 -0.147742 0.036796 -0.245144 0.054247 0.884333 -0.232332 -0.659327 -0.630164 -0.730421 -0.787284 -0.624478 0.890123 0.401548 -0.561506 0.890017 -0.359631 -0.986483 -0.101711 -0.515389 -0.323137 -0.133928 0.064429 -0.041826 -0.037072 -0.176475 0.181371 0.177082 0.172151 0.183260 0.152350 0.154397 0.203335 0.126388 0.149457 0.226666 0.171315 0.125636 0.136623 0.135574 0.148628 0.139282 0.133609 0.130641 0.130220 -0.00000 1.0791 4.0219 -1.1948 4.3322 -190.2242 -179.9453 -185.4627 -2.9512 -11.2010 13.5337 -5.0135 5.2655 -0.2520 -2.9512 -11.2010 13.5337 67.5813 50.1303 -32.9700 -36.1771 -23.2285 -30.8266 -39.4694 63.9679 -57.3649 44.1481 -13259.7554 -5156.6764 -1714.1764 -182.1611 -261.1160 24.2097 252.6004 -57.2130 180.5634 -3119.9659 -2406.8551 -1291.9917 179.9171 -175.6421 146.1152 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON20 ALCAMI 2024-09-21T00:00:00.000 0 Electronic spectrum Cypermethrin CONF75 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2050.9442565 RMSD=6.712e-10 PG=C01[X(C22H19Cl2N1O3)] 0 -2.4046925339 -5.0639577038 -0.5271051592 0 -4.4397573868 -4.534702208 1.5126101276 0 1.3760669336 -0.1701632078 1.4590623085 0 1.4408079404 -1.7003208032 -0.2110009698 0 1.4550682804 3.5070374482 -1.9827479771 0 3.7220936267 0.714851349 3.6682712575 0 -1.5441898034 -0.6455073641 -0.5018872633 0 -1.511141004 -2.0653237246 0.0242694128 0 -0.6676378589 -0.9944444972 0.709122963 0 -0.9032771484 -0.3857215722 -1.8524488774 0 -2.7367592756 0.2497480491 -0.2201297158 0 -2.6383852324 -2.6705318279 0.7537140061 0 0.8018960847 -1.0441294334 0.5719115257 0 -3.0882389781 -3.9148849414 0.5937329002 0 2.7897552861 0.0370465165 1.3152042945 0 3.113522168 1.1040307967 0.2698783063 0 3.2913576711 0.4148862649 2.6428456267 0 2.0901582074 1.8305495966 -0.3314395839 0 4.4443181203 1.3298115572 -0.0803405889 0 2.4071311266 2.7919760327 -1.2910593661 0 4.745120361 2.2946132685 -1.0389608593 0 3.7330075489 3.0304892778 -1.6471346257 0 0.1803517067 3.6881961464 -1.476348252 0 -0.0449911589 4.1307336396 -0.1728187336 0 -0.880212517 3.4910601982 -2.356757971 0 -1.352316603 4.3608913401 0.2495343042 0 -2.182531976 3.7367685098 -1.9265774526 0 -2.4241127435 4.1665663275 -0.622465711 0 -0.9263428243 -2.7476375815 -0.5811194016 0 -1.0125356564 -0.6045556809 1.6587783402 0 -0.042141288 -1.0278735499 -2.0340963806 0 -0.5810911796 0.6567474032 -1.9272221191 0 -1.6391047343 -0.564745565 -2.6420493566 0 -3.5301902581 0.0587532603 -0.949314487 0 -2.4448228207 1.2991763216 -0.3080549481 0 -3.154165099 0.1011981109 0.7771609734 0 -3.1599909892 -2.0642202718 1.4849413625 0 3.2610996864 -0.9056296671 1.0198650956 0 1.0600548164 1.6538452901 -0.0600629692 0 5.2386690773 0.7640129075 0.3933219579 0 5.7771598168 2.4756226462 -1.315390788 0 3.9480467781 3.7808619547 -2.3974923689 0 0.7921373087 4.2903211647 0.4953126105 0 -0.6685803949 3.1556059838 -3.3645449547 0 -1.5306591558 4.7035579824 1.2623628471 0 -3.0086693856 3.5851802287 -2.6117884074 0 -3.438040425 4.3522565363 -0.2883635515 Gaussian 16 21-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] 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 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4047,-5.064,-.5271;-4.4398,-4.5347,1.5126;1.3761,-.1702,1.4591;1.4408,-1.7003,-.211;1.4551,3.507,-1.9827;3.7221,.7149,3.6683;-1.5442,-.6455,-.5019;-1.5111,-2.0653,.0243;-.6676,-.9944,.7091;-.9033,-.3857,-1.8524;-2.7368,.2497,-.2201;-2.6384,-2.6705,.7537;.8019,-1.0441,.5719;-3.0882,-3.9149,.5937;2.7898,.037,1.3152;3.1135,1.104,.2699;3.2914,.4149,2.6428;2.0902,1.8305,-.3314;4.4443,1.3298,-.0803;2.4071,2.792,-1.2911;4.7451,2.2946,-1.039;3.733,3.0305,-1.6471;.1804,3.6882,-1.4763;-.045,4.1307,-.1728;-.8802,3.4911,-2.3568;-1.3523,4.3609,.2495;-2.1825,3.7368,-1.9266;-2.4241,4.1666,-.6225;-.9263,-2.7476,-.5811;-1.0125,-.6046,1.6588;-.0421,-1.0279,-2.0341;-.5811,.6567,-1.9272;-1.6391,-.5647,-2.642;-3.5302,.0588,-.9493;-2.4448,1.2992,-.3081;-3.1542,.1012,.7772;-3.16,-2.0642,1.4849;3.2611,-.9056,1.0199;1.0601,1.6538,-.0601;5.2387,.764,.3933;5.7772,2.4756,-1.3154;3.948,3.7809,-2.3975;.7921,4.2903,.4953;-.6686,3.1556,-3.3645;-1.5307,4.7036,1.2624;-3.0087,3.5852,-2.6118;-3.438,4.3523,-.2884; oldchk=opt-b3lyp-pople.chk #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 Cypermethrin CONF75 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 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 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1447 A 1279 A 1279 1867 1447 108 108 2800.4322238177 47 47 47 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 -0.0566023212 0.000000 2.929512 0.000000 6.495247 7.271580 0.000000 5.118774 6.751711 2.265984 0.000000 9.512024 10.565797 5.037271 5.500534 0.000000 9.409215 9.940850 3.341810 5.107453 6.698487 0.000000 4.501534 5.250557 3.549532 3.179223 5.332178 6.853797 0.000000 3.177146 4.109718 3.739817 2.983719 6.624026 6.956642 1.514533 0.000000 4.594187 5.235256 2.327784 2.406332 5.658214 5.563092 1.535137 1.525550 0.000000 5.088878 6.406587 4.025914 3.149168 4.553278 7.285854 1.517325 2.590875 2.643430 0.000000 5.332914 5.365963 4.462214 4.610306 5.593583 7.553328 1.517594 2.630861 2.587043 2.535733 0.000000 2.724628 2.701110 4.781755 4.302534 7.899807 7.772461 2.621931 1.472768 2.587490 3.875957 3.079949 0.000000 5.258238 6.367413 1.371323 1.204885 5.259852 4.605324 2.610759 2.587062 1.476762 3.036221 3.850134 3.809695 0.000000 1.744672 1.747888 5.890820 5.105307 9.075507 8.790215 3.778002 2.496478 3.794944 4.817972 4.257943 1.332808 4.834756 0.000000 7.509769 8.556033 1.436017 2.677201 4.969780 2.620229 4.748766 4.958244 3.658535 4.883774 5.739761 6.091877 2.381808 7.119628 0.000000 8.314443 9.507456 2.460992 3.300546 3.687714 3.474319 5.034956 5.611830 4.346689 4.781037 5.932596 6.896801 3.170084 7.984750 1.528394 0.000000 8.515357 9.249108 2.326363 4.005381 5.859136 1.151959 5.864836 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3.490524 4.148578 2.739332 4.951670 4.513481 4.451014 5.921787 3.951750 5.431773 4.598075 5.911606 5.556239 4.754146 5.484122 4.607302 5.997526 5.224428 5.886314 2.418790 3.841639 0.000000 6.165413 7.326179 3.997646 3.548135 3.503310 7.059060 2.157546 3.476059 3.111951 1.093680 2.779697 4.742432 3.324350 5.791444 4.718047 4.321745 5.994988 3.325644 5.396177 3.727382 5.642707 4.931992 3.157968 3.928602 2.882239 4.365059 3.471476 4.173481 3.677095 3.825759 1.771958 0.000000 5.030112 6.392606 5.105494 4.084775 5.156355 8.378542 2.143788 3.062248 3.515501 1.094057 2.780996 4.118751 4.064214 4.877880 5.969658 5.818213 7.293782 4.998376 6.867294 5.428147 7.176640 6.540272 4.770408 5.539479 4.136045 5.718864 4.394341 5.203870 3.085527 4.346411 1.770420 1.767036 0.000000 5.261860 5.290389 5.470287 5.324497 6.149102 8.622539 2.154152 3.088062 3.471865 2.813162 1.094405 3.338356 4.722018 4.285571 6.713436 6.835053 7.717769 5.925314 8.121791 6.545157 8.572507 7.878592 5.217158 5.415772 4.558948 4.968779 4.037205 4.266657 3.845961 3.685202 3.811036 3.164030 2.613486 0.000000 6.367030 6.428742 4.458796 4.909636 4.784182 7.360942 2.151861 3.507430 3.074692 2.756882 1.092821 4.113806 4.099586 5.330445 5.623944 5.591716 6.511033 4.566066 6.892971 5.170707 7.295231 6.554095 3.736826 3.714189 3.383718 3.298268 2.937732 2.884650 4.330941 3.089349 3.763942 2.551061 3.093690 1.768583 0.000000 5.379745 4.866745 4.589295 5.033459 6.360965 7.484519 2.187591 2.821381 2.718065 3.495488 1.091276 2.819409 4.123630 4.020810 5.968567 6.367646 6.717436 5.632280 7.744788 6.515047 8.396909 7.867090 5.391091 5.177507 5.146210 4.655108 4.633751 4.361095 3.863157 2.421139 4.343117 3.773994 3.798669 1.767460 1.765223 0.000000 3.690153 2.782418 4.915683 4.916909 8.022628 7.736489 2.927635 2.202787 2.821017 4.364435 2.905313 1.083688 4.191749 2.055325 6.312180 7.132402 7.007611 6.784728 8.473198 7.891874 9.373382 9.125754 7.281306 7.129435 7.128617 6.787929 6.800394 6.618564 3.118469 2.602384 4.814419 5.069245 4.646888 3.251102 3.877981 2.278162 0.000000 7.196250 8.527377 2.070544 2.336670 5.634631 3.138874 5.047197 5.011026 3.942008 5.085521 6.232720 6.163574 2.503503 7.039269 1.094545 2.150115 2.092545 3.268609 2.758198 4.443188 4.084438 4.777930 6.068387 6.141473 6.919749 7.043668 7.737345 7.793976 4.846733 4.331606 4.500336 5.088101 6.126812 7.136478 6.259560 6.498325 6.541333 0.000000 7.573076 8.427298 2.394705 3.379081 2.699458 4.676391 3.502045 4.522209 3.254229 3.350694 4.051285 5.748124 2.783003 6.974708 2.738113 2.151252 3.717452 1.079807 3.399801 2.150653 3.866333 3.399797 2.630271 2.714556 3.523465 3.639160 4.282151 4.332377 4.856987 3.514317 3.507600 2.678404 4.344452 4.940186 3.531495 4.568513 5.832653 3.544257 0.000000 9.655745 11.090587 4.114387 4.567482 5.242664 3.609392 6.985365 7.328116 6.170605 6.639946 8.015501 8.600812 4.794395 9.553515 2.715792 2.155713 2.995708 3.402338 1.084195 3.868770 2.153546 3.401087 6.134581 6.290659 7.241577 7.509947 8.324268 8.445556 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7.880295 8.063047 6.652979 2.480829 4.954555 0.000000 8.917302 9.219065 7.064017 7.314243 4.508520 9.642671 4.949253 6.412456 6.122242 4.558216 4.113280 7.113203 6.788731 8.156756 7.850621 7.207034 8.795015 5.854636 8.187914 5.630665 8.016271 6.832894 3.386693 3.876802 2.145746 3.395939 1.083972 2.153398 6.968808 6.306836 5.514915 3.864904 4.370184 3.933382 3.294074 4.862538 6.980102 8.524452 5.176473 9.219993 8.950003 6.962766 4.959580 2.495434 4.294686 0.000000 9.475753 9.122773 6.832379 7.774499 5.246699 8.952832 5.348823 6.707907 6.103878 5.596412 4.162575 7.144573 6.916510 8.321423 7.744540 7.333865 8.329446 6.076335 8.444526 6.132365 8.471211 7.417362 3.865882 3.402235 3.400353 2.153985 2.153804 1.083584 7.536765 5.851873 6.597387 4.950233 5.740463 4.345057 3.210634 4.391745 6.662814 8.615991 5.250372 9.414110 9.460257 7.702545 4.302602 4.308686 2.483197 2.484164 0.000000 C22H19Cl2NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.4344,-.8155,-1.5532;-6.5055,.2759,.9455;.4578,-1.8183,.9892;-.4984,-2.0738,-1.0492;3.8168,1.3371,-1.0441;2.3045,-3.9438,2.7893;-1.4463,.8733,-.3256;-2.6058,-.1007,-.2954;-1.3374,-.4238,.4883;-.6869,1.0153,-1.6315;-1.5021,2.158,.4802;-3.855,.1712,.4357;-.4675,-1.522,.0215;-5.0853,-.0902,-.0053;1.4963,-2.7346,.6097;2.6594,-2.0317,-.0898;1.9339,-3.4006,1.8434;2.6827,-.6438,-.1895;3.6876,-2.7995,-.6356;3.7481,-.0232,-.8417;4.7457,-2.1651,-1.2822;4.784,-.7783,-1.3878;3.1229,2.222,-.2382;3.1729,2.1542,1.1542;2.4329,3.2479,-.8787;2.508,3.1208,1.9053;1.7822,4.216,-.1166;1.8123,4.1537,1.2759;-2.7119,-.6898,-1.1985;-1.3577,-.2992,1.5639;-.646,.0819,-2.192;.3363,1.3522,-1.4427;-1.1768,1.7697,-2.2542;-2.0438,2.928,-.0778;-.4901,2.5265,.6658;-1.9949,2.0336,1.4459;-3.7857,.6257,1.417;1.0787,-3.4891,-.0644;1.8852,-.0506,.2327;3.6672,-3.8803,-.5524;5.5483,-2.7556,-1.7081;5.5961,-.2688,-1.8909;3.724,1.3564,1.6363;2.4221,3.2753,-1.9613;2.544,3.07,2.9875;1.2462,5.016,-.6143;1.3015,4.9048,1.8667; 0.2098770 0.0877496 0.0716155 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= 1279 RedAO= T EigKep= 1.01D-06 NBF= 1279 NBsUse= 1274 1.00D-06 EigRej= 8.87D-07 NBFU= 1274 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= 1393 1393 1393 1393 1393 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.94947310020 -2051.03439220212 -0.084919101919 -2051.03395166315 0.000440538970 -2051.03496987619 -0.001018213035 -2051.03501016747 -0.000040291278 -2051.03501823462 -0.000008067158 -2051.03502062813 -0.000002393503 -2051.03502084079 -0.000000212664 -2051.03502086325 -0.000000022465 -2051.03502086498 -0.000000001723 -2051.03502086534 -0.000000000361 -2051.03502086495 0.000000000385 -2051.03502086519 -0.000000000232 -2051.03502087 13 2.043643702789e+03 -1.041906525345e+04 3.524010908295e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1411365380 LenY= 1409270124 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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14.42406 14.42934 14.46219 14.46554 14.48306 14.49268 14.57851 14.61251 14.69461 14.81628 14.95106 15.08180 15.10028 15.10890 15.22943 23.96972 24.05676 24.08131 24.32862 24.45042 24.56433 24.60116 24.65289 24.73662 24.95128 24.95918 24.96998 24.98449 25.16006 25.24748 25.36736 25.38134 25.39344 25.40739 25.68825 25.79056 25.80010 25.86735 26.03654 26.56576 26.61097 27.67048 28.24931 37.01772 50.24793 50.28992 50.51460 216.01542 216.05664 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.309649 -0.283712 -0.517086 -0.710036 -0.835331 -1.115406 0.574258 0.180381 -0.186835 -0.710668 -0.752832 0.416753 0.450506 -0.357228 1.019670 0.373803 0.755749 -0.600596 -0.350318 0.200682 -0.149371 -0.220100 1.098349 -0.508313 -0.535639 0.070854 0.171269 -0.528709 0.174690 0.132596 0.182266 0.319188 0.143394 0.153246 0.338126 0.146576 0.162760 0.194488 0.285302 0.143152 0.136662 0.142044 0.150208 0.156332 0.136499 0.128124 0.133898 -0.00000 1.0452 4.0345 -1.2443 4.3495 -189.0515 -179.9107 -185.0181 -2.2112 -11.0950 13.3246 -4.3914 4.7494 -0.3580 -2.2112 -11.0950 13.3246 62.3405 50.2517 -33.4578 -37.1458 -21.4826 -31.8916 -39.6328 62.9897 -57.5310 43.6561 -13190.6611 -5159.6990 -1713.0886 -161.0691 -248.7276 33.3169 251.8341 -58.1219 178.3729 -3109.3026 -2402.1134 -1291.1187 174.4341 -174.7547 146.2501 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON20 ALCAMI 2024-09-21T00:00:00.000 0 Single Point Cypermethrin CONF75 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2051.0350209 RMSD=2.197e-09 Dipole=-0.8540523,1.0143472,-1.081655 Quadrupole=7.9166797,-3.166706,-4.7499737,-6.2229582,-9.5347282,-1.7934437 PG=C01 [X(C22H19Cl2N1O3)] 0 -2.4046925339 -5.0639577038 -0.5271051592 0 -4.4397573868 -4.534702208 1.5126101276 0 1.3760669336 -0.1701632078 1.4590623085 0 1.4408079404 -1.7003208032 -0.2110009698 0 1.4550682804 3.5070374482 -1.9827479771 0 3.7220936267 0.714851349 3.6682712575 0 -1.5441898034 -0.6455073641 -0.5018872633 0 -1.511141004 -2.0653237246 0.0242694128 0 -0.6676378589 -0.9944444972 0.709122963 0 -0.9032771484 -0.3857215722 -1.8524488774 0 -2.7367592756 0.2497480491 -0.2201297158 0 -2.6383852324 -2.6705318279 0.7537140061 0 0.8018960847 -1.0441294334 0.5719115257 0 -3.0882389781 -3.9148849414 0.5937329002 0 2.7897552861 0.0370465165 1.3152042945 0 3.113522168 1.1040307967 0.2698783063 0 3.2913576711 0.4148862649 2.6428456267 0 2.0901582074 1.8305495966 -0.3314395839 0 4.4443181203 1.3298115572 -0.0803405889 0 2.4071311266 2.7919760327 -1.2910593661 0 4.745120361 2.2946132685 -1.0389608593 0 3.7330075489 3.0304892778 -1.6471346257 0 0.1803517067 3.6881961464 -1.476348252 0 -0.0449911589 4.1307336396 -0.1728187336 0 -0.880212517 3.4910601982 -2.356757971 0 -1.352316603 4.3608913401 0.2495343042 0 -2.182531976 3.7367685098 -1.9265774526 0 -2.4241127435 4.1665663275 -0.622465711 0 -0.9263428243 -2.7476375815 -0.5811194016 0 -1.0125356564 -0.6045556809 1.6587783402 0 -0.042141288 -1.0278735499 -2.0340963806 0 -0.5810911796 0.6567474032 -1.9272221191 0 -1.6391047343 -0.564745565 -2.6420493566 0 -3.5301902581 0.0587532603 -0.949314487 0 -2.4448228207 1.2991763216 -0.3080549481 0 -3.154165099 0.1011981109 0.7771609734 0 -3.1599909892 -2.0642202718 1.4849413625 0 3.2610996864 -0.9056296671 1.0198650956 0 1.0600548164 1.6538452901 -0.0600629692 0 5.2386690773 0.7640129075 0.3933219579 0 5.7771598168 2.4756226462 -1.315390788 0 3.9480467781 3.7808619547 -2.3974923689 0 0.7921373087 4.2903211647 0.4953126105 0 -0.6685803949 3.1556059838 -3.3645449547 0 -1.5306591558 4.7035579824 1.2623628471 0 -3.0086693856 3.5851802287 -2.6117884074 0 -3.438040425 4.3522565363 -0.2883635515