Gaussian 16 GINC-HAMILTON04 ALCAMI Optimization Cypermethrin-beta CONF30 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:-3.8179,-.0675,1.7004;-4.6571,.514,-.9963;1.9692,-1.7145,-.3076;.9878,-1.8292,1.7078;2.0132,3.4071,.3847;5.003,-3.0394,-.5262;-1.2665,-3.3002,.0785;-1.6399,-1.8717,.3392;-.2932,-2.1959,-.2795;-1.0195,-4.1912,1.2705;-1.8845,-4.0331,-1.0886;-2.6298,-1.143,-.4626;.9197,-1.909,.5119;-3.5741,-.349,.0266;3.2093,-1.3168,.2713;3.5105,.1088,-.1304;4.2147,-2.2777,-.1833;2.6374,1.0901,.3266;4.5882,.452,-.9321;2.8327,2.4113,-.0451;4.7905,1.7832,-1.2705;3.9149,2.7641,-.8421;.66,3.2002,.4052;-.0451,3.6782,1.4987;-.0029,2.5854,-.6502;-1.4253,3.5448,1.5313;-1.3815,2.451,-.5992;-2.0989,2.9289,.4878;-1.5865,-1.5789,1.3815;-.1845,-2.0054,-1.3412;-.3161,-4.9867,1.0184;-1.9564,-4.6624,1.5714;-.6267,-3.6549,2.1303;-1.2675,-4.8883,-1.3669;-1.995,-3.4122,-1.977;-2.8738,-4.4081,-.8223;-2.5883,-1.2369,-1.5408;3.1519,-1.3889,1.3621;1.8096,.8331,.9772;5.2728,-.3038,-1.2934;5.6328,2.0544,-1.8923;4.0604,3.8003,-1.1168;.4873,4.1554,2.3109;.5487,2.2225,-1.5081;-1.9748,3.9207,2.384;-1.9015,1.9772,-1.4213;-3.1745,2.8241,.5172; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6491449/Gau-2462736.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6491449/" 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-beta CONF30 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 1.7147 1.7216 1.3457 1.4252 1.2005 1.3594 1.3691 1.1485 1.4993 1.5148 1.5086 1.5103 1.517 1.4676 1.0839 1.4763 1.0841 1.0914 1.091 1.0868 1.0907 1.0895 1.091 1.3272 1.0831 1.5114 1.4632 1.0947 1.3906 1.3863 1.3863 1.0838 1.3884 1.0819 1.3895 1.3829 1.0815 1.0819 1.3862 1.3896 1.387 1.082 1.3861 1.0826 1.3863 1.0819 1.3873 1.0819 1.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 47 118.1371 119.3341 117.7795 119.6553 120.8021 115.7278 113.0124 123.098 114.3536 118.8239 113.9653 115.1089 122.8765 115.08 117.9797 116.7963 114.1071 110.6985 109.4211 113.129 107.5971 108.0268 107.7782 110.2552 113.2696 110.4427 107.2234 107.7988 107.6404 125.1435 118.356 116.4914 123.5568 110.0212 126.4084 114.0942 123.9987 121.9013 109.1853 106.7623 109.924 113.5738 109.7217 107.5995 116.9426 122.8251 120.2261 119.732 120.6285 119.6378 119.4446 120.8071 119.748 121.8998 117.7038 120.3602 120.8155 119.6058 119.5685 119.3914 119.5748 121.0337 117.5421 121.8056 120.5984 119.4391 119.6023 120.9573 119.3065 120.4672 120.224 120.5687 119.3748 120.0553 120.6417 119.5069 119.8484 119.4429 120.3995 120.1572 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 -1 -2 179.6001 estimate D2E/DX2|estimate D2E/DX2 179.2796 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 -3.7586 174.9757 -111.0149 125.8209 9.3938 -42.4511 139.731 138.8621 -43.7938 -141.5975 6.7294 2.3406 150.6675 -1.1902 145.8926 -143.6087 3.4741 -151.9449 89.6375 -30.5378 -81.5296 160.0527 39.8775 61.8199 -56.5977 -176.773 158.9868 38.8374 -81.9826 89.8348 -30.3147 -151.1347 -55.4742 -175.6236 63.5564 132.6611 -9.1945 -8.1123 -149.9679 136.5051 -44.6339 -151.9502 26.9108 -11.6063 167.2547 135.676 -45.6346 -154.5368 24.1527 -11.6935 166.9959 -1.427 177.6385 179.6929 -1.2415 64.3286 -114.7645 -176.6595 4.2474 -56.204 124.703 -177.7975 2.6728 1.3204 -178.2093 179.2841 -0.8906 0.2199 -179.9549 -179.4467 -1.6857 0.0876 177.8487 -1.4222 179.7445 178.7507 -0.0827 178.3552 -1.5657 0.5021 -179.4188 1.0626 -179.0176 179.8964 -0.1838 177.0574 -2.5425 -0.3204 -179.9202 -177.3903 2.0683 -0.1263 179.3323 0.5738 -179.8287 -179.8319 -0.2344 0.3276 179.703 -179.1323 0.2431 -0.3761 179.8373 -179.9708 0.2425 -0.0789 179.7082 -179.4522 0.335 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2878.7222253034 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= 1.02D-06 NBF= 746 NBsUse= 744 1.00D-06 EigRej= 6.69D-07 NBFU= 744 Berny optimization. local minimum Step number 25 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00138 0.00313 0.00495 0.00752 0.00911 0.01609 0.01868 0.01958 0.02080 0.02122 0.02193 0.02242 0.02246 0.02250 0.02252 0.02255 0.02263 0.02264 0.02265 0.02268 0.02269 0.02272 0.02282 0.02285 0.02301 0.02389 0.02445 0.02636 0.02891 0.03152 0.04056 0.04526 0.04551 0.05291 0.05538 0.05639 0.05853 0.05936 0.06357 0.06700 0.07535 0.08059 0.08732 0.09452 0.10511 0.11135 0.12658 0.12942 0.15592 0.15897 0.15933 0.15970 0.15995 0.15999 0.16001 0.16001 0.16002 0.16003 0.16009 0.16011 0.16027 0.16046 0.16113 0.16127 0.16503 0.18146 0.18789 0.20606 0.21945 0.21974 0.22027 0.22573 0.22836 0.23378 0.23516 0.23666 0.24220 0.24355 0.24872 0.25267 0.25736 0.26801 0.27614 0.29062 0.30711 0.31215 0.31550 0.31960 0.32597 0.33334 0.34079 0.34497 0.34667 0.34702 0.34713 0.34817 0.34964 0.35432 0.35470 0.35506 0.35569 0.35646 0.35647 0.35755 0.35764 0.35770 0.35799 0.35809 0.35880 0.36132 0.36216 0.36866 0.37006 0.38029 0.40778 0.42756 0.43378 0.43502 0.43905 0.47298 0.47627 0.47705 0.47763 0.47929 0.48059 0.49217 0.49339 0.51908 0.54107 0.56951 0.62008 1.05442 1.36157 4.70714 -2.76760608e-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 3.29277 3.30534 2.57991 2.74621 2.28290 2.59982 2.62277 2.17656 2.85872 2.89301 2.86663 2.86854 2.89270 2.78176 2.04764 2.79287 2.04626 2.06825 2.06724 2.05830 2.06648 2.06226 2.06749 2.51756 2.04823 2.87042 2.76857 2.06746 2.64038 2.63267 2.62876 2.04608 2.63873 2.04652 2.63769 2.62573 2.04787 2.04637 2.62824 2.63632 2.63461 2.04664 2.63163 2.04695 2.63341 2.04839 2.63560 2.04774 2.04563 2.04057 2.08669 2.05074 2.08968 2.09533 2.02228 1.98129 2.15536 1.99001 2.07720 1.97525 2.01299 2.13130 2.01772 2.05460 2.05172 1.98977 1.92611 1.90956 1.95985 1.88326 1.89014 1.89305 1.92030 1.97090 1.92058 1.88106 1.88526 1.88324 2.18664 2.06623 2.03020 2.15521 1.91969 2.20815 1.99117 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0.00001 0.00000 0.00000 -0.00001 0.00010 0.00014 0.00011 0.00015 0.00012 0.00016 0.00004 0.00003 -0.00000 -0.00001 -0.00003 -0.00004 0.00001 -0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00000 -0.00000 0.00002 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 3.29277 3.30533 2.57995 2.74620 2.28288 2.59982 2.62278 2.17656 2.85872 2.89300 2.86664 2.86852 2.89272 2.78175 2.04763 2.79286 2.04626 2.06825 2.06724 2.05829 2.06648 2.06226 2.06749 2.51756 2.04823 2.87042 2.76856 2.06746 2.64039 2.63267 2.62875 2.04609 2.63873 2.04652 2.63769 2.62573 2.04787 2.04637 2.62823 2.63631 2.63462 2.04664 2.63162 2.04695 2.63340 2.04839 2.63560 2.04774 2.04563 2.04054 2.08665 2.05073 2.08971 2.09530 2.02229 1.98129 2.15534 1.99002 2.07718 1.97526 2.01301 2.13131 2.01772 2.05459 2.05170 1.98978 1.92611 1.90956 1.95985 1.88326 1.89013 1.89306 1.92029 1.97091 1.92059 1.88106 1.88525 1.88324 2.18665 2.06622 2.03019 2.15520 1.91968 2.20818 1.99116 2.16541 2.12651 1.91075 1.86800 1.88195 1.99442 1.91787 1.88717 2.03793 2.14466 2.10056 2.08650 2.10629 2.09035 2.08362 2.10294 2.09662 2.13382 2.04364 2.10467 2.10772 2.08789 2.08744 2.08264 2.07576 2.12477 2.04794 2.12195 2.11149 2.08195 2.07725 2.12398 2.07963 2.09127 2.11228 2.10182 2.08564 2.09571 2.10323 2.08904 2.09088 2.08823 2.09991 2.09505 3.14806 3.12694 -0.05053 3.07462 -1.86170 2.25105 0.22433 -0.62754 2.56333 2.37209 -0.83343 -2.48297 0.11658 0.04120 2.64075 -0.02013 2.53601 -2.50651 0.04963 -2.68286 1.53071 -0.57221 -1.46163 2.75195 0.64903 1.03903 -1.03058 -3.13350 2.74888 0.64643 -1.45901 1.54156 -0.56088 -2.66632 -0.98718 -3.08962 1.08813 2.32214 -0.16360 -0.12704 -2.61279 2.33242 -0.82682 -2.69559 0.42836 -0.26072 2.86322 2.32103 -0.83763 -2.75182 0.37271 -0.24359 2.88094 -0.02960 3.09569 3.12932 -0.02858 1.05212 -2.08140 -3.13640 0.01326 -1.01167 2.13799 -3.10658 0.02491 0.02716 -3.12454 3.13600 -0.00460 0.00275 -3.13784 -3.12811 -0.03748 0.02349 3.11412 -0.02294 3.13701 3.11766 -0.00558 3.11081 -0.03632 0.01762 -3.12951 0.01285 -3.12305 3.13609 0.00020 3.07692 -0.06115 -0.00115 -3.13922 -3.07967 0.05987 -0.00432 3.13522 0.00453 3.14092 -3.14069 -0.00429 0.00648 3.13886 -3.13304 -0.00066 -0.00239 3.13667 -3.13876 0.00031 -0.00318 3.14094 -3.13554 0.00857 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000004 0.001171 0.000191 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.153380e-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 1.7425 1.7491 1.3652 1.4532 1.2081 1.3758 1.3879 1.1518 1.5128 1.5309 1.517 1.518 1.5308 1.472 1.0836 1.4779 1.0828 1.0945 1.0939 1.0892 1.0935 1.0913 1.0941 1.3322 1.0839 1.519 1.4651 1.0941 1.3972 1.3932 1.3911 1.0827 1.3964 1.083 1.3958 1.3895 1.0837 1.0829 1.3908 1.3951 1.3942 1.083 1.3926 1.0832 1.3935 1.084 1.3947 1.0836 1.0825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 47 116.9162 119.5588 117.4987 119.7297 120.0537 115.8679 113.5197 123.4929 114.0194 119.0147 113.1734 115.3359 122.1146 115.6069 117.7197 117.5548 114.0054 110.3579 109.4098 112.2912 107.9029 108.2971 108.4637 110.0248 112.9244 110.0412 107.7769 108.0172 107.9016 125.2852 118.386 116.3216 123.4845 109.9902 126.5177 114.0858 124.0685 121.8398 109.4795 107.0277 107.8278 114.2712 109.8858 108.1268 116.7661 122.8792 120.3531 119.5479 120.6821 119.7674 119.3828 120.4899 120.1273 122.2585 117.092 120.5887 120.7635 119.6269 119.6013 119.3264 118.9324 121.7404 117.3369 121.5808 120.979 119.2871 119.0174 121.6951 119.154 119.8214 121.0245 120.4257 119.498 120.0757 120.5064 119.6925 119.799 119.6465 120.316 120.0373 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 -1 180.3703 -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 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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|-DE/DX = 0.0 1 Grimme-D3 -0.0568119601 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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0.1942229 0.1189482 0.0823979 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= 757 757 757 757 757 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= 1.01D-06 NBF= 746 NBsUse= 744 1.00D-06 EigRej= 7.27D-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= 760 760 760 760 760 MxSgAt= 47 MxSgA2= 47. 1 8.54101301e-01 -3.00392768e-01 -5.07093336e-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 -0.002024129 0.002407172 0.014523953 -0.008805483 0.006942499 -0.009055712 -0.001421738 -0.001291227 -0.013073030 0.000160871 0.000858685 0.014365286 0.004582587 0.011013418 0.003708001 0.005435324 -0.004900689 -0.002479361 -0.001725028 -0.006544095 0.000356651 -0.006394324 0.005604570 0.004126543 0.007311178 0.002731042 -0.005638023 0.000797135 -0.002181323 0.003956917 -0.001440980 -0.001726415 -0.003960198 0.003448795 -0.002222780 -0.003349039 -0.010085283 -0.002235001 -0.002873159 0.004309026 -0.003248243 -0.002606810 0.011808192 0.000817636 0.003847688 -0.000063100 -0.000584324 0.001317196 -0.002128331 0.001838711 0.002742214 -0.003482498 -0.001535639 0.004648935 0.004302718 -0.003409523 -0.002369519 0.004176421 -0.004723177 -0.003679099 0.003948475 0.001169379 -0.003124691 0.001947342 0.005196701 -0.001159137 -0.006579447 -0.001624782 0.001415259 0.001573785 0.003014015 0.004095501 0.001666476 -0.001778831 -0.005195713 -0.002676817 0.001809723 0.004369148 -0.002772659 -0.002394877 -0.004055072 -0.005562533 -0.000462349 -0.000159163 0.001112093 -0.000285086 -0.000341100 0.001054559 0.000292031 0.000928386 0.001435707 -0.001428988 -0.000809175 -0.002066638 -0.000922756 0.000168349 0.001450130 0.002083190 0.000458216 0.001383907 -0.001609548 -0.000054194 -0.000138316 0.001184133 -0.000812306 -0.001862552 -0.000653127 0.000957266 0.000022121 -0.000115000 -0.000398818 -0.002556139 -0.000653679 -0.000316736 -0.000599201 -0.000119899 -0.000804837 0.000113269 -0.001073998 0.000024876 0.001274827 0.000406864 -0.000885548 -0.001104454 0.001101370 0.000418414 0.001593755 0.000079863 0.000017551 0.001398953 -0.000093358 0.000362031 -0.000821705 0.000497009 0.001266305 -0.000815025 -0.000763566 -0.000963240 -0.001181268 -0.000465729 0.000088997 0.014523953 0.003848133 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2050.94678013026 -2050.94678214327 -0.000002013019 -2050.94678212057 0.000000022701 -2050.94678216593 -0.000000045355 -2050.94678216784 -0.000000001914 -2050.94678216841 -0.000000000564 -2050.94678216847 -0.000000000063 -2050.94678216833 0.000000000143 -2050.94678216878 -0.000000000450 -2050.94678216872 0.000000000051 -2050.94678217 10 2.044049392990e+03 -1.055377245342e+04 3.591108961617e+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) PT290731.100S 2024-09-20T23:23:49.000 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 0.134730 0.207809 0.312562 -0.190285 0.046718 -0.242084 0.309041 0.437598 0.094277 -0.530705 -0.455160 -1.326737 -0.850431 0.368775 0.328718 0.642028 -0.643357 1.104463 -0.371153 -0.895128 -0.403360 -0.248240 -0.874581 0.046935 0.291443 -0.421124 0.229115 0.031183 0.182198 0.159754 0.150878 0.148297 0.166832 0.157425 0.124769 0.155584 0.147485 0.249421 0.163496 0.148021 0.135207 0.131534 0.128775 0.134291 0.130263 0.119835 0.132884 -0.00000 -101.58145 -101.58091 -19.19904 -19.17647 -19.13914 -14.33406 -10.33173 -10.30121 -10.29760 -10.25689 -10.24809 -10.22854 -10.22789 -10.21800 -10.21774 -10.21673 -10.21647 -10.19729 -10.19588 -10.19339 -10.19274 -10.18867 -10.18797 -10.18780 -10.18687 -10.18519 -10.18134 -10.17761 -9.49594 -9.49551 -7.26085 -7.26039 -7.25055 -7.25031 -7.25012 -7.24986 -1.13794 -1.09659 -1.05433 -0.93629 -0.93274 -0.91216 -0.88885 -0.86889 -0.85344 -0.82486 -0.78912 -0.78037 -0.76791 -0.76369 -0.75335 -0.73896 -0.71517 -0.68471 -0.65608 -0.63523 -0.62572 -0.61485 -0.60890 -0.58837 -0.57851 -0.57151 -0.54263 -0.53482 -0.53019 -0.51055 -0.50529 -0.50175 -0.49905 -0.49341 -0.48658 -0.47525 -0.47371 -0.45988 -0.45780 -0.45549 -0.44248 -0.44040 -0.42934 -0.42470 -0.42398 -0.41980 -0.41389 -0.40839 -0.40352 -0.39890 -0.39356 -0.38705 -0.38528 -0.37971 -0.37592 -0.37304 -0.36587 -0.35964 -0.35807 -0.35576 -0.34772 -0.34339 -0.34174 -0.33586 -0.33114 -0.31756 -0.30772 -0.27925 -0.27110 -0.26916 -0.25896 -0.24001 -0.05211 -0.04387 -0.03278 -0.02708 -0.02542 -0.02250 -0.01340 -0.01244 -0.00077 0.00229 0.00472 0.00872 0.01104 0.01184 0.01640 0.02169 0.02393 0.02921 0.03410 0.03613 0.04037 0.04258 0.04528 0.04905 0.04971 0.05259 0.05787 0.06254 0.06762 0.06996 0.07101 0.07422 0.07884 0.08196 0.08318 0.08664 0.09049 0.09423 0.09550 0.09747 0.10275 0.10307 0.10621 0.10774 0.11058 0.11155 0.11523 0.11815 0.12121 0.12227 0.12541 0.12840 0.12927 0.12947 0.13553 0.13646 0.13729 0.14208 0.14528 0.14570 0.14900 0.15167 0.15323 0.15639 0.15859 0.15992 0.16146 0.16475 0.16573 0.17175 0.17298 0.17756 0.17783 0.17848 0.18174 0.18558 0.19082 0.19147 0.19407 0.19633 0.19938 0.20086 0.20261 0.20400 0.20824 0.21099 0.21338 0.21506 0.21590 0.22014 0.22098 0.22450 0.22564 0.23024 0.23123 0.23236 0.23471 0.23627 0.23734 0.23772 0.24036 0.24210 0.24507 0.24918 0.25035 0.25137 0.25401 0.25743 0.25900 0.26344 0.26409 0.26699 0.26819 0.26919 0.27465 0.27692 0.27787 0.27937 0.28003 0.28109 0.28429 0.28647 0.28968 0.29859 0.29900 0.30272 0.30348 0.30532 0.30961 0.31092 0.31331 0.31763 0.32100 0.32726 0.32967 0.33306 0.33515 0.33577 0.34299 0.34360 0.34702 0.34940 0.35021 0.35614 0.35970 0.36648 0.36889 0.37132 0.37700 0.38154 0.38445 0.38688 0.39229 0.39910 0.40148 0.41018 0.41549 0.41966 0.42922 0.43557 0.44585 0.45065 0.45471 0.46003 0.46459 0.46928 0.48126 0.48647 0.49044 0.49241 0.49851 0.50229 0.50446 0.51219 0.51878 0.52425 0.52794 0.53116 0.54183 0.54394 0.54882 0.55513 0.55741 0.55898 0.56337 0.56599 0.57304 0.57813 0.58389 0.58554 0.59108 0.60188 0.60428 0.60669 0.61175 0.61589 0.61918 0.62251 0.62667 0.62770 0.63462 0.64363 0.64595 0.65231 0.65514 0.65629 0.66287 0.66768 0.66969 0.67276 0.67575 0.67929 0.68333 0.68537 0.68744 0.69466 0.69708 0.69835 0.70220 0.70703 0.71178 0.71625 0.71984 0.72080 0.73151 0.73701 0.74042 0.74457 0.74968 0.75212 0.75710 0.76022 0.76747 0.76783 0.77005 0.77279 0.77837 0.78258 0.78350 0.78870 0.79268 0.80772 0.80966 0.81751 0.81871 0.83148 0.83560 0.83723 0.84810 0.84940 0.85529 0.85840 0.86298 0.87407 0.87683 0.88440 0.88645 0.89277 0.89861 0.89944 0.90373 0.90911 0.91568 0.91878 0.92572 0.92884 0.93926 0.94333 0.94847 0.95188 0.95562 0.96301 0.96878 0.97147 0.97521 0.98097 0.98695 0.99607 0.99926 1.00713 1.01397 1.02277 1.02496 1.03355 1.03735 1.04634 1.04868 1.04998 1.06016 1.06219 1.07610 1.07967 1.08657 1.08992 1.09689 1.10534 1.11077 1.11843 1.12597 1.13186 1.14202 1.15398 1.16235 1.16876 1.18270 1.18943 1.20265 1.20911 1.21381 1.22296 1.23848 1.24904 1.25878 1.27779 1.29328 1.29619 1.30571 1.31251 1.32239 1.32570 1.34003 1.34720 1.36031 1.36763 1.38052 1.40614 1.40705 1.42222 1.42720 1.43529 1.43849 1.45188 1.46622 1.46802 1.47572 1.48667 1.48966 1.49974 1.50194 1.50803 1.51552 1.52043 1.52890 1.53857 1.54457 1.54959 1.55564 1.56053 1.56813 1.57441 1.58186 1.58741 1.58955 1.59317 1.60624 1.60960 1.61516 1.62716 1.64305 1.64864 1.65022 1.65266 1.65853 1.66549 1.66899 1.67680 1.68114 1.68706 1.69316 1.70494 1.70640 1.71646 1.72307 1.72752 1.73150 1.73804 1.75158 1.75282 1.76054 1.76972 1.78584 1.78719 1.79817 1.80217 1.81384 1.82910 1.83204 1.83775 1.84958 1.85654 1.86222 1.87337 1.87690 1.89057 1.89822 1.90050 1.90944 1.91960 1.92396 1.92811 1.93645 1.94150 1.95518 1.96312 1.96547 1.97055 1.97273 1.98135 1.99098 1.99471 2.00737 2.01229 2.01386 2.02329 2.02491 2.03860 2.04084 2.04426 2.05568 2.06990 2.07258 2.08312 2.08544 2.09998 2.10424 2.10780 2.12530 2.13382 2.14640 2.15683 2.16673 2.18404 2.20517 2.22308 2.22875 2.24567 2.26278 2.27146 2.28660 2.30188 2.30706 2.31502 2.32994 2.33538 2.34169 2.34954 2.35087 2.38170 2.39535 2.39708 2.40609 2.40828 2.42956 2.43640 2.45458 2.46798 2.46930 2.48202 2.49051 2.49573 2.50065 2.50951 2.51863 2.53084 2.54119 2.55135 2.56202 2.59392 2.60690 2.61661 2.61871 2.62179 2.63524 2.64240 2.64873 2.65724 2.66306 2.66922 2.69466 2.70024 2.70640 2.70829 2.71474 2.71862 2.72787 2.73551 2.74437 2.74982 2.75438 2.76280 2.77226 2.77717 2.78459 2.78722 2.79502 2.80025 2.80939 2.81544 2.82450 2.83197 2.83777 2.84833 2.85764 2.86183 2.86804 2.88003 2.88370 2.90396 2.90573 2.91264 2.91982 2.93118 2.93773 2.95091 2.95648 2.96002 2.98090 2.99058 2.99741 3.00975 3.02845 3.03660 3.04881 3.05531 3.07032 3.08313 3.09409 3.09940 3.10894 3.12655 3.14443 3.15243 3.15672 3.16789 3.17931 3.18363 3.20355 3.22420 3.23474 3.24445 3.27573 3.28964 3.30752 3.35441 3.36448 3.36810 3.38810 3.38881 3.40800 3.45558 3.46300 3.52132 3.53982 3.55160 3.55861 3.60030 3.61167 3.63131 3.64238 3.66522 3.67694 3.69949 3.72098 3.76966 3.78209 3.81113 3.82239 3.83770 3.86907 3.94274 3.98605 3.99661 4.01179 4.02628 4.03568 4.05791 4.09784 4.14023 4.14470 4.15078 4.17132 4.17807 4.21902 4.24550 4.29237 4.32141 4.51910 4.54398 4.60721 4.83829 4.84676 5.10235 5.13717 5.15284 5.29957 5.38426 5.43899 5.64040 5.88481 5.89377 9.78584 9.80160 23.52354 23.58104 23.61690 23.76001 23.78177 23.85770 23.86218 23.93554 23.94733 23.95564 23.95848 23.97005 23.97460 23.99868 24.06333 24.07180 24.08231 24.09490 24.17270 24.17529 24.19195 24.35857 25.93784 25.96468 26.03926 26.12913 26.61367 26.69865 35.88470 49.91105 49.98333 50.01395 215.78400 215.79993 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 0.120038 0.178627 0.284595 -0.180782 0.042421 -0.232410 0.301169 0.517029 0.036536 -0.526615 -0.440431 -1.461853 -0.906715 0.473537 0.457294 0.728349 -0.660743 1.160933 -0.470393 -0.920701 -0.377484 -0.355605 -0.868477 0.087422 0.271831 -0.461332 0.223541 0.075930 0.185466 0.161632 0.150373 0.150518 0.165337 0.159034 0.126460 0.156344 0.151255 0.252403 0.174653 0.149311 0.136767 0.133425 0.130710 0.134408 0.132215 0.121140 0.132840 -0.00000 8.90666496e-01 -2.02252155e-01 -4.35629169e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2638 -0.5141 -1.1073 2.5720 -188.4578 -185.7068 -175.9391 20.7083 0.7047 -2.2553 -5.0899 -2.3389 7.4288 20.7083 0.7047 -2.2553 29.7646 -8.4031 2.5406 103.9546 -89.2053 -10.5839 20.5836 -11.5080 21.1277 -25.2689 -10256.2730 -6439.2960 -1106.2904 522.2482 127.0492 360.4113 -40.6176 -15.3632 -30.6324 -2989.8549 -1811.3077 -1177.8229 96.3776 3.1763 -6.9362 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2050.9467822 2.539E-9 3.676E-6 -6.9707367,1.392735,5.5780017,14.9198503,0.720489,0.3265003 C01 [X(C22H19Cl2N1O3)] -0.9380932 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Gaussian 16 GINC-HAMILTON04 ALCAMI Optimization Cypermethrin-beta CONF30 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-beta CONF30 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 1.7425 1.7491 1.3652 1.4532 1.2081 1.3758 1.3879 1.1518 1.5128 1.5309 1.517 1.518 1.5308 1.472 1.0836 1.4779 1.0828 1.0945 1.0939 1.0892 1.0935 1.0913 1.0941 1.3322 1.0839 1.519 1.4651 1.0941 1.3972 1.3932 1.3911 1.0827 1.3964 1.083 1.3958 1.3895 1.0837 1.0829 1.3908 1.3951 1.3942 1.083 1.3926 1.0832 1.3935 1.084 1.3947 1.0836 1.0825 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 47 116.9162 119.5588 117.4987 119.7297 120.0537 115.8679 113.5197 123.4929 114.0194 119.0147 113.1734 115.3359 122.1146 115.6069 117.7197 117.5548 114.0054 110.3579 109.4098 112.2912 107.9029 108.2971 108.4637 110.0248 112.9244 110.0412 107.7769 108.0172 107.9016 125.2852 118.386 116.3216 123.4845 109.9902 126.5177 114.0858 124.0685 121.8398 109.4795 107.0277 107.8278 114.2712 109.8858 108.1268 116.7661 122.8792 120.3531 119.5479 120.6821 119.7674 119.3828 120.4899 120.1273 122.2585 117.092 120.5887 120.7635 119.6269 119.6013 119.3264 118.9324 121.7404 117.3369 121.5808 120.979 119.2871 119.0174 121.6951 119.154 119.8214 121.0245 120.4257 119.498 120.0757 120.5064 119.6925 119.799 119.6465 120.316 120.0373 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 31 31 -1 -2 180.3703 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.1609 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 -2.8933 176.1648 -106.6584 128.9857 12.8633 -35.9638 146.8607 135.9258 -47.7364 -142.2606 6.682 2.3617 151.3043 -1.1527 145.3018 -143.614 2.8406 -153.7281 87.6919 -32.796 -83.7559 157.6641 37.1763 59.523 -59.057 -179.5449 157.5001 37.0386 -83.5938 88.3274 -32.1342 -152.7665 -56.5614 -177.023 62.3446 133.0484 -9.3747 -7.2785 -149.7016 133.6344 -47.3771 -154.4481 24.5404 -14.9412 164.0472 132.9853 -47.9922 -157.6676 21.3548 -13.9555 165.0669 -1.6964 177.3698 179.2965 -1.6374 60.2764 -119.2635 -179.7087 0.7514 -57.9711 122.489 -177.9959 1.4258 1.5563 -179.022 179.6811 -0.2609 0.1572 -179.7849 -179.2262 -2.1473 1.3468 178.4257 -1.3136 179.7378 178.6287 -0.3199 178.2347 -2.0824 1.0092 -179.3078 0.7361 -178.9376 179.6849 0.0112 176.2955 -3.5026 -0.0656 -179.8638 -176.4533 3.4295 -0.2479 179.6349 0.2596 179.9615 -179.9479 -0.2459 0.3719 179.8439 -179.5095 -0.0375 -0.1373 179.718 -179.8375 0.0177 -0.1822 179.9621 -179.6537 0.4907 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00072 0.00125 0.00184 0.00246 0.00286 0.00366 0.01550 0.01594 0.01650 0.01727 0.01741 0.01768 0.01807 0.01851 0.01952 0.02020 0.02057 0.02138 0.02194 0.02236 0.02264 0.02351 0.02432 0.02563 0.02619 0.02734 0.02782 0.02857 0.02885 0.02957 0.03068 0.03169 0.03327 0.04063 0.04435 0.04532 0.04608 0.04741 0.05622 0.05840 0.06345 0.06471 0.06997 0.07257 0.07751 0.08391 0.09503 0.10093 0.10778 0.10884 0.11194 0.11261 0.11483 0.11839 0.11867 0.12050 0.12152 0.12222 0.12423 0.12586 0.12626 0.12767 0.13001 0.13934 0.14349 0.15068 0.15816 0.16094 0.17222 0.17681 0.18176 0.18304 0.18464 0.18957 0.19052 0.19390 0.19601 0.19798 0.20908 0.20993 0.21912 0.22044 0.22792 0.23489 0.23671 0.25713 0.26202 0.27130 0.28892 0.29817 0.29937 0.30440 0.30872 0.31817 0.32086 0.32919 0.32950 0.33102 0.33203 0.33425 0.33711 0.34177 0.34393 0.34887 0.35156 0.35460 0.35538 0.35598 0.35714 0.35760 0.35834 0.35877 0.35979 0.36018 0.36066 0.36234 0.36331 0.37021 0.38749 0.39477 0.40585 0.41567 0.43489 0.46167 0.46385 0.46613 0.46719 0.48478 0.49672 0.50932 0.52028 0.62128 0.84932 1.25611 2.02702 Angle between quadratic step and forces= 84.03 degrees. 1 2 0.00032192 0.00000007 0.00000003 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 3.29277 3.30534 2.57991 2.74621 2.28290 2.59982 2.62277 2.17656 2.85872 2.89301 2.86663 2.86854 2.89270 2.78176 2.04764 2.79287 2.04626 2.06825 2.06724 2.05830 2.06648 2.06226 2.06749 2.51756 2.04823 2.87042 2.76857 2.06746 2.64038 2.63267 2.62876 2.04608 2.63873 2.04652 2.63769 2.62573 2.04787 2.04637 2.62824 2.63632 2.63461 2.04664 2.63163 2.04695 2.63341 2.04839 2.63560 2.04774 2.04563 2.04057 2.08669 2.05074 2.08968 2.09533 2.02228 1.98129 2.15536 1.99001 2.07720 1.97525 2.01299 2.13130 2.01772 2.05460 2.05172 1.98977 1.92611 1.90956 1.95985 1.88326 1.89014 1.89305 1.92030 1.97090 1.92058 1.88106 1.88526 1.88324 2.18664 2.06623 2.03020 2.15521 1.91969 2.20815 1.99117 2.16540 2.12651 1.91078 1.86799 1.88195 1.99441 1.91787 1.88717 2.03795 2.14465 2.10056 2.08651 2.10630 2.09034 2.08362 2.10295 2.09662 2.13381 2.04364 2.10467 2.10772 2.08788 2.08744 2.08264 2.07576 2.12477 2.04791 2.12199 2.11148 2.08195 2.07725 2.12398 2.07963 2.09128 2.11228 2.10182 2.08563 2.09572 2.10323 2.08903 2.09089 2.08823 2.09991 2.09505 3.14806 3.12695 -0.05050 3.07466 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2.146753 3.392098 1.083617 2.149777 4.369471 4.245784 7.422506 7.130754 6.609555 6.796674 5.339394 6.416961 3.147360 6.659557 4.479791 7.675293 7.758671 6.405295 4.955853 2.487683 4.289701 0.000000 3.086024 3.126549 6.879446 6.164778 5.248467 10.127268 6.279708 4.775216 5.714110 7.195902 7.046067 3.983360 6.128343 3.123380 7.617172 7.280374 9.012316 6.075458 8.331775 6.095422 8.342922 7.320267 3.862780 3.400959 3.399203 2.153290 2.151386 1.082502 4.561357 5.897233 8.169680 7.442844 6.948052 8.047523 6.719420 7.257074 4.473431 7.613007 5.329533 9.279148 9.302337 7.590938 4.309526 4.300733 2.483176 2.475088 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:4.071,-.3899,1.2999;4.6433,-.9657,-1.5151;-1.7565,1.9344,-.2823;-.621,1.7277,1.6699;-2.2619,-3.1868,.2723;-4.6687,3.5911,-.2064;1.6732,3.1053,-.0159;1.9151,1.62,.1381;.5639,2.1161,-.3828;1.565,3.9324,1.2512;2.3032,3.8543,-1.1762;2.784,.8411,-.7593;-.6213,1.9108,.4758;3.7048,-.0381,-.367;-3.0096,1.6609,.4009;-3.5012,.2746,.0217;-3.9333,2.7435,.0528;-2.6628,-.7981,.3359;-4.719,.0526,-.6174;-3.0368,-2.089,-.0228;-5.0962,-1.253,-.9386;-4.2599,-2.3251,-.6525;-.8787,-3.0795,.2315;-.1623,-3.6557,1.2752;-.2234,-2.4877,-.8485;1.2312,-3.6402,1.236;1.1689,-2.4732,-.8721;1.9006,-3.0494,.1661;1.8747,1.2705,1.163;.3649,2.0078,-1.4417;.9578,4.8253,1.0723;2.5626,4.2601,1.5578;1.1179,3.3737,2.0723;1.7418,4.7704,-1.3795;2.3292,3.2683,-2.0964;3.3308,4.1354,-.9273;2.6676,.9701,-1.8291;-2.8212,1.7073,1.4776;-1.7225,-.6332,.8467;-5.3689,.8827,-.8651;-6.0445,-1.4306,-1.432;-4.529,-3.342,-.9098;-.7035,-4.1083,2.0969;-.8,-2.0497,-1.6542;1.7929,-4.0877,2.0479;1.6869,-2.0181,-1.708;2.9827,-3.0343,.1397; 0.1942229 0.1189482 0.0823979 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= 1.01D-06 NBF= 746 NBsUse= 744 1.00D-06 EigRej= 7.27D-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= 760 760 760 760 760 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.94678216863 -2050.94678216874 -0.000000000110 -2050.94678217 2 2.044049392695e+03 -1.055377245287e+04 3.591108961361e+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. 14497 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= 760000000 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 74.63% 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= 3.60D+02 6.08D+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= 7.66D+01 1.54D+00. 141 vectors produced by pass 2 Test12= 6.87D-14 1.00D-09 XBig12= 1.31D+00 7.61D-02. 141 vectors produced by pass 3 Test12= 6.87D-14 1.00D-09 XBig12= 7.64D-03 6.12D-03. 141 vectors produced by pass 4 Test12= 6.87D-14 1.00D-09 XBig12= 2.26D-05 3.78D-04. 137 vectors produced by pass 5 Test12= 6.87D-14 1.00D-09 XBig12= 3.56D-08 1.56D-05. 54 vectors produced by pass 6 Test12= 6.87D-14 1.00D-09 XBig12= 4.72D-11 3.78D-07. 3 vectors produced by pass 7 Test12= 6.87D-14 1.00D-09 XBig12= 6.12D-14 2.19D-08. 1 vectors produced by pass 8 Test12= 6.87D-14 1.00D-09 XBig12= 9.38D-17 1.21D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 900 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 294.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 358.035 -29.560 300.584 15.711 -10.677 225.872 503.907 -52.151 436.509 38.678 -31.941 401.989 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT147025.200S 2024-09-21T04:31:31.000 -101.58145 -101.58091 -19.19904 -19.17647 -19.13914 -14.33406 -10.33173 -10.30121 -10.29760 -10.25689 -10.24809 -10.22854 -10.22789 -10.21800 -10.21774 -10.21673 -10.21647 -10.19729 -10.19588 -10.19339 -10.19274 -10.18867 -10.18797 -10.18780 -10.18687 -10.18519 -10.18134 -10.17761 -9.49594 -9.49551 -7.26085 -7.26039 -7.25055 -7.25031 -7.25012 -7.24986 -1.13794 -1.09659 -1.05433 -0.93629 -0.93274 -0.91216 -0.88885 -0.86889 -0.85344 -0.82486 -0.78912 -0.78037 -0.76791 -0.76369 -0.75335 -0.73896 -0.71517 -0.68471 -0.65608 -0.63523 -0.62572 -0.61485 -0.60890 -0.58837 -0.57851 -0.57151 -0.54263 -0.53482 -0.53019 -0.51055 -0.50529 -0.50175 -0.49905 -0.49341 -0.48658 -0.47525 -0.47371 -0.45988 -0.45780 -0.45549 -0.44248 -0.44040 -0.42934 -0.42470 -0.42398 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0.23024 0.23123 0.23236 0.23471 0.23627 0.23734 0.23772 0.24036 0.24210 0.24507 0.24918 0.25035 0.25137 0.25401 0.25743 0.25900 0.26344 0.26409 0.26699 0.26819 0.26919 0.27465 0.27692 0.27787 0.27937 0.28003 0.28109 0.28429 0.28647 0.28968 0.29859 0.29900 0.30272 0.30348 0.30532 0.30961 0.31092 0.31331 0.31763 0.32100 0.32726 0.32967 0.33306 0.33515 0.33577 0.34299 0.34360 0.34702 0.34940 0.35021 0.35614 0.35970 0.36648 0.36889 0.37132 0.37700 0.38154 0.38445 0.38688 0.39229 0.39910 0.40148 0.41018 0.41549 0.41966 0.42922 0.43557 0.44585 0.45065 0.45471 0.46003 0.46459 0.46928 0.48126 0.48647 0.49044 0.49241 0.49851 0.50229 0.50446 0.51219 0.51878 0.52425 0.52794 0.53116 0.54183 0.54394 0.54882 0.55513 0.55741 0.55898 0.56337 0.56599 0.57304 0.57813 0.58389 0.58554 0.59108 0.60188 0.60428 0.60669 0.61175 0.61589 0.61918 0.62251 0.62667 0.62770 0.63462 0.64363 0.64595 0.65231 0.65514 0.65629 0.66287 0.66768 0.66969 0.67276 0.67575 0.67929 0.68333 0.68537 0.68744 0.69466 0.69708 0.69835 0.70220 0.70703 0.71178 0.71625 0.71984 0.72080 0.73151 0.73701 0.74042 0.74457 0.74968 0.75212 0.75710 0.76022 0.76747 0.76783 0.77005 0.77279 0.77837 0.78258 0.78350 0.78870 0.79268 0.80772 0.80966 0.81751 0.81871 0.83148 0.83560 0.83723 0.84810 0.84940 0.85529 0.85840 0.86298 0.87407 0.87683 0.88440 0.88645 0.89277 0.89861 0.89944 0.90373 0.90911 0.91568 0.91878 0.92572 0.92884 0.93926 0.94333 0.94847 0.95188 0.95562 0.96301 0.96878 0.97147 0.97521 0.98097 0.98695 0.99607 0.99926 1.00713 1.01397 1.02277 1.02496 1.03355 1.03735 1.04634 1.04868 1.04998 1.06016 1.06219 1.07610 1.07967 1.08657 1.08992 1.09689 1.10534 1.11077 1.11843 1.12597 1.13186 1.14202 1.15398 1.16235 1.16876 1.18270 1.18943 1.20265 1.20911 1.21381 1.22296 1.23848 1.24904 1.25878 1.27779 1.29328 1.29619 1.30571 1.31251 1.32239 1.32570 1.34003 1.34720 1.36031 1.36763 1.38052 1.40614 1.40705 1.42222 1.42720 1.43529 1.43849 1.45188 1.46622 1.46802 1.47572 1.48667 1.48966 1.49974 1.50194 1.50803 1.51552 1.52043 1.52890 1.53857 1.54457 1.54959 1.55564 1.56053 1.56813 1.57441 1.58186 1.58741 1.58955 1.59317 1.60624 1.60960 1.61516 1.62716 1.64305 1.64864 1.65022 1.65266 1.65853 1.66549 1.66899 1.67680 1.68114 1.68706 1.69316 1.70494 1.70640 1.71646 1.72307 1.72752 1.73150 1.73804 1.75158 1.75282 1.76054 1.76972 1.78584 1.78719 1.79817 1.80217 1.81384 1.82910 1.83204 1.83775 1.84958 1.85654 1.86222 1.87337 1.87690 1.89057 1.89822 1.90050 1.90944 1.91960 1.92396 1.92811 1.93645 1.94150 1.95518 1.96312 1.96547 1.97055 1.97273 1.98135 1.99098 1.99471 2.00737 2.01229 2.01386 2.02329 2.02491 2.03860 2.04084 2.04426 2.05568 2.06990 2.07258 2.08312 2.08544 2.09998 2.10424 2.10780 2.12530 2.13382 2.14640 2.15683 2.16673 2.18404 2.20517 2.22308 2.22875 2.24567 2.26278 2.27146 2.28660 2.30188 2.30706 2.31502 2.32994 2.33538 2.34169 2.34954 2.35087 2.38170 2.39535 2.39708 2.40609 2.40828 2.42956 2.43640 2.45458 2.46798 2.46930 2.48202 2.49051 2.49573 2.50065 2.50951 2.51863 2.53084 2.54119 2.55135 2.56202 2.59392 2.60690 2.61661 2.61871 2.62179 2.63524 2.64240 2.64873 2.65724 2.66306 2.66922 2.69466 2.70024 2.70640 2.70829 2.71474 2.71862 2.72787 2.73551 2.74437 2.74982 2.75438 2.76280 2.77226 2.77717 2.78459 2.78722 2.79502 2.80025 2.80939 2.81544 2.82450 2.83197 2.83777 2.84833 2.85764 2.86183 2.86804 2.88003 2.88370 2.90396 2.90573 2.91264 2.91982 2.93118 2.93773 2.95091 2.95648 2.96002 2.98090 2.99058 2.99741 3.00975 3.02845 3.03660 3.04881 3.05531 3.07032 3.08313 3.09409 3.09940 3.10894 3.12655 3.14443 3.15243 3.15672 3.16789 3.17931 3.18363 3.20355 3.22420 3.23474 3.24445 3.27573 3.28964 3.30752 3.35441 3.36448 3.36810 3.38810 3.38881 3.40800 3.45558 3.46300 3.52132 3.53982 3.55160 3.55861 3.60030 3.61167 3.63131 3.64238 3.66522 3.67694 3.69949 3.72098 3.76966 3.78209 3.81113 3.82239 3.83770 3.86907 3.94274 3.98605 3.99661 4.01179 4.02628 4.03568 4.05791 4.09784 4.14023 4.14470 4.15078 4.17132 4.17807 4.21902 4.24550 4.29237 4.32141 4.51910 4.54398 4.60721 4.83829 4.84676 5.10235 5.13717 5.15284 5.29957 5.38426 5.43899 5.64040 5.88481 5.89377 9.78584 9.80160 23.52354 23.58104 23.61690 23.76001 23.78177 23.85770 23.86218 23.93554 23.94733 23.95564 23.95848 23.97005 23.97460 23.99868 24.06333 24.07180 24.08231 24.09490 24.17270 24.17529 24.19195 24.35857 25.93784 25.96468 26.03926 26.12913 26.61367 26.69865 35.88470 49.91105 49.98333 50.01395 215.78400 215.79993 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 0.120038 0.178627 0.284595 -0.180782 0.042421 -0.232410 0.301169 0.517029 0.036536 -0.526615 -0.440431 -1.461853 -0.906715 0.473537 0.457294 0.728349 -0.660743 1.160933 -0.470393 -0.920701 -0.377484 -0.355605 -0.868477 0.087422 0.271831 -0.461332 0.223541 0.075930 0.185466 0.161632 0.150373 0.150518 0.165337 0.159034 0.126460 0.156344 0.151255 0.252403 0.174653 0.149311 0.136767 0.133425 0.130710 0.134408 0.132215 0.121140 0.132840 -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 0.120038 0.178627 0.284595 -0.180782 0.042421 -0.232410 0.301169 0.702496 0.198168 -0.060388 0.001408 -1.310598 -0.906715 0.473537 0.709697 0.728349 -0.660743 1.335586 -0.321082 -0.920701 -0.240717 -0.222181 -0.868477 0.218131 0.406239 -0.329117 0.344681 0.208771 0.00000 8.90666435e-01 -2.02252255e-01 -4.35629087e-01 3.58034580e+02 -2.95600750e+01 3.00583559e+02 1.57112883e+01 -1.06770717e+01 2.25871795e+02 -2.3638 -1.6930 -0.0017 -0.0004 0.0010 2.2494 14.1362 16.9573 22.3563 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.1007 16.9404 22.3532 36.5703 38.9879 48.7348 58.3802 67.5999 74.1471 81.7336 106.2526 112.5286 142.8652 151.6168 178.9625 188.8962 210.9233 223.0537 226.8353 239.3908 253.2057 273.2141 280.4450 315.2057 326.4110 335.8577 352.0957 366.9760 389.9121 404.2550 423.0556 424.4624 443.2236 466.6901 475.4748 482.7610 495.6687 534.7913 549.2987 581.8906 597.7357 629.5703 645.6481 649.3219 662.1701 677.1268 704.9194 708.0724 736.8681 757.7278 773.3429 787.5848 821.9403 830.0472 840.5168 852.8468 865.7960 882.7273 904.5363 917.6649 924.7350 937.0555 947.9588 959.9298 980.7639 981.8094 988.4410 994.0564 1004.8941 1008.0574 1015.4977 1017.2048 1034.7408 1045.1790 1049.9042 1078.3928 1101.1449 1111.7278 1112.5151 1138.3860 1159.1407 1173.7170 1179.1736 1189.3515 1192.4101 1198.3029 1228.6906 1251.6758 1272.8357 1307.0241 1308.4788 1314.8543 1323.2799 1330.8083 1349.2078 1351.0784 1359.8285 1389.6528 1419.5253 1433.0897 1460.3514 1471.3170 1486.4948 1488.4835 1493.9502 1512.4733 1515.7269 1517.4263 1523.8033 1626.8181 1628.6488 1641.1680 1644.4918 1675.2012 1775.2739 2363.3206 3023.6064 3027.8167 3056.1756 3079.1450 3086.4987 3104.9485 3131.4405 3166.2564 3170.7025 3172.5875 3175.6296 3176.0275 3180.0035 3190.2749 3192.2946 3193.8167 3194.6631 3200.2685 3202.4786 6.1665 7.1029 5.8293 6.8977 6.0075 6.2511 7.1461 6.7285 8.6623 5.7623 7.1459 10.1122 3.6473 4.5126 4.0722 2.3610 1.9419 3.0179 5.1017 2.5196 1.9064 5.9553 5.7574 4.7613 5.4173 7.1273 4.0064 5.3540 4.3935 3.7249 3.0112 4.1780 5.4153 3.6993 4.8157 4.2753 3.6601 3.6834 4.7172 7.6407 6.2152 6.2788 5.8962 6.2159 4.7018 5.1388 2.5245 2.0589 5.3481 4.5015 2.3266 1.8170 2.2246 4.8296 1.2572 4.6119 3.3447 1.9285 1.6880 1.4918 1.5715 3.4673 3.5108 4.9736 1.5117 1.3566 1.6846 1.3195 1.2853 1.6966 5.9008 5.9354 2.2488 2.0518 2.7470 1.7261 1.5039 1.5852 1.6622 1.8915 2.0947 1.8399 3.1041 1.1674 1.2024 1.1912 3.0371 2.1086 4.1368 2.2354 1.3458 1.7136 2.1099 1.6248 1.9105 1.3825 2.6584 1.4545 1.3047 1.2527 2.0830 2.8711 2.2960 1.0466 1.0484 1.0708 1.1134 2.2560 2.3988 5.7815 5.7842 6.1467 5.7221 7.5926 11.6333 12.6735 1.0380 1.0371 1.0813 1.1016 1.1017 1.1007 1.0983 1.0896 1.0864 1.0886 1.0876 1.0885 1.0872 1.0924 1.0916 1.0915 1.0937 1.0963 1.0974 0.0007 0.0012 0.0017 0.0054 0.0054 0.0087 0.0143 0.0181 0.0281 0.0227 0.0475 0.0754 0.0439 0.0611 0.0768 0.0496 0.0509 0.0885 0.1547 0.0851 0.0720 0.2619 0.2668 0.2787 0.3401 0.4737 0.2926 0.4248 0.3935 0.3587 0.3175 0.4435 0.6268 0.4747 0.6414 0.5871 0.5298 0.6207 0.8386 1.5243 1.3084 1.4663 1.4482 1.5441 1.2147 1.3882 0.7391 0.6082 1.7109 1.5228 0.8198 0.6640 0.8855 1.9605 0.5233 1.9764 1.4772 0.8853 0.8137 0.7402 0.7918 1.7938 1.8588 2.7002 0.8567 0.7705 0.9697 0.7682 0.7647 1.0158 3.5852 3.6184 1.4186 1.3206 1.7841 1.1827 1.0744 1.1544 1.2121 1.4442 1.6583 1.4934 2.5430 0.9729 1.0073 1.0078 2.7014 1.9464 3.9487 2.2499 1.3576 1.7455 2.1768 1.6954 2.0491 1.4868 2.8963 1.6549 1.5490 1.5158 2.6173 3.6620 2.9891 1.3662 1.3786 1.4432 1.5072 3.0606 3.2818 9.0151 9.0395 9.7544 9.1174 12.5538 21.6016 41.7055 5.5914 5.6017 5.9507 6.1538 6.1834 6.2520 6.3454 6.4361 6.4353 6.4558 6.4624 6.4691 6.4777 6.5504 6.5540 6.5596 6.5767 6.6152 6.6313 0.2688 0.0961 0.7690 0.8347 0.8420 0.5050 0.4927 1.5588 0.3928 0.2469 0.7483 4.6225 1.2131 0.2574 0.4072 0.4814 0.4176 3.0559 2.0834 1.6325 3.4757 4.8318 4.7463 3.8058 0.6710 1.2443 2.3682 3.1975 4.3489 5.0034 0.2047 0.9800 10.0175 11.0720 7.7459 8.1968 7.9829 6.6195 0.8896 1.2218 3.0886 0.6298 5.4247 5.7835 2.8399 3.6563 19.5758 36.5033 0.0470 15.5281 13.2898 65.4939 30.7979 37.7846 1.4832 34.8836 52.8326 74.0289 9.4538 4.0513 10.0962 52.0247 31.8406 26.4228 17.7971 1.0635 16.0855 0.1380 1.3359 41.0885 1.6396 0.5645 8.3035 8.0869 47.4965 28.4061 7.8953 3.4058 32.7537 169.6705 153.9788 21.3937 153.8619 11.4264 30.9541 3.6240 111.6026 26.1934 348.1835 25.2692 16.4288 30.1439 16.7928 10.7525 4.2256 8.6297 9.2977 96.0866 14.9879 11.0943 62.2478 45.1432 7.8489 2.3693 8.7446 8.8635 2.2232 157.1340 24.6906 127.0759 5.8787 23.2989 10.1024 14.6100 169.5998 2.3888 16.8200 45.2672 21.9102 10.4094 26.5961 23.4912 4.7821 0.3203 5.7777 1.3876 6.5084 4.9200 3.0184 6.0232 2.0719 0.8876 7.6643 4.8974 4.5712 -0.04 0.03 0.10 0.05 -0.03 0.13 0.02 -0.06 0.02 0.06 0.07 0.01 -0.01 -0.05 -0.19 0.05 0.00 0.17 -0.01 0.03 -0.13 0.04 0.05 -0.02 0.01 -0.03 -0.03 -0.02 0.13 -0.19 -0.06 -0.03 -0.19 0.05 0.01 0.03 0.03 0.00 0.00 0.02 0.01 0.08 0.04 -0.05 0.06 -0.00 -0.03 0.04 0.05 -0.02 0.12 0.02 -0.04 -0.07 -0.06 0.01 0.13 -0.02 -0.03 -0.08 -0.09 0.02 0.12 -0.08 0.00 0.01 -0.01 -0.03 -0.13 -0.04 -0.01 -0.10 0.01 -0.02 -0.11 -0.04 0.02 -0.04 0.01 0.01 -0.06 -0.01 0.03 -0.02 0.06 0.13 0.01 0.00 -0.12 -0.02 -0.05 0.09 -0.24 -0.03 0.18 -0.22 0.01 0.17 -0.14 -0.09 -0.06 -0.25 -0.06 -0.10 -0.15 -0.06 0.02 -0.23 0.09 -0.01 0.03 0.07 -0.07 0.05 0.06 -0.07 -0.14 -0.07 0.02 0.21 -0.13 0.04 0.19 -0.10 0.01 0.00 -0.06 -0.01 -0.11 0.03 -0.04 -0.13 -0.06 0.04 -0.02 0.04 0.01 -0.04 -0.01 0.05 0.02 0.19 0.12 -0.05 0.04 0.01 -0.06 -0.01 -0.03 0.02 0.00 -0.11 0.01 -0.06 -0.04 -0.16 0.02 0.01 0.09 -0.00 -0.07 0.03 -0.01 -0.08 -0.01 -0.00 -0.06 0.01 0.01 -0.10 0.04 -0.00 -0.05 0.04 -0.01 -0.06 -0.03 -0.00 -0.07 0.01 0.07 0.01 -0.05 -0.01 -0.03 0.02 -0.03 -0.02 -0.02 0.01 -0.01 0.06 -0.03 -0.03 -0.07 -0.04 0.02 -0.00 -0.05 -0.02 -0.10 -0.06 0.03 -0.04 -0.07 0.01 -0.08 -0.05 0.01 -0.03 -0.12 0.14 0.08 0.01 -0.06 -0.03 -0.12 0.20 0.20 0.01 0.00 0.09 -0.05 0.13 0.21 0.00 -0.10 -0.01 -0.01 -0.04 0.01 0.01 -0.09 0.06 0.01 -0.11 0.05 0.01 -0.11 0.03 -0.00 -0.05 0.05 -0.00 -0.04 0.03 -0.00 -0.06 0.04 -0.09 -0.11 -0.03 -0.00 -0.07 0.02 -0.02 -0.06 -0.08 -0.04 0.03 0.03 -0.07 0.05 -0.03 -0.08 0.02 -0.11 -0.17 0.19 0.08 0.05 -0.16 -0.11 -0.17 0.30 0.29 0.06 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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:-3.9183,-.0772,1.7098;-4.7651,.5166,-1.0313;1.9769,-1.7239,-.3881;.982,-1.6956,1.6497;1.9918,3.4037,.3173;5.0418,-3.0643,-.5914;-1.2821,-3.2588,.0898;-1.6635,-1.8126,.3165;-.3131,-2.1474,-.3219;-.9903,-4.1064,1.3136;-1.9199,-4.0362,-1.0474;-2.6757,-1.1044,-.484;.908,-1.8428,.4529;-3.649,-.3394,.0084;3.2445,-1.3392,.2094;3.559,.1018,-.1536;4.2451,-2.3072,-.2467;2.6413,1.0701,.262;4.6936,.4702,-.8731;2.8506,2.4033,-.0755;4.9075,1.8171,-1.1728;3.9898,2.7858,-.7854;.6282,3.1517,.3759;-.0602,3.618,1.4907;-.0448,2.5255,-.6736;-1.4435,3.4562,1.5551;-1.4257,2.3643,-.5937;-2.1297,2.8292,.5169;-1.5795,-1.4908,1.3477;-.2097,-1.9878,-1.3879;-.3099,-4.9243,1.0568;-1.9217,-4.5467,1.6813;-.5406,-3.5276,2.1193;-1.2844,-4.8813,-1.326;-2.0782,-3.4296,-1.9407;-2.8904,-4.4317,-.7331;-2.6305,-1.189,-1.5636;3.1465,-1.4367,1.2947;1.7658,.7916,.835;5.4046,-.2788,-1.1993;5.791,2.1085,-1.7286;4.1314,3.8325,-1.0241;.4938,4.1013,2.286;.5093,2.1748,-1.5357;-1.9833,3.8178,2.4228;-1.9576,1.8814,-1.405;-3.2032,2.7004,.5708; 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-beta CONF30 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 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7.019381 2.497036 4.958029 0.000000 4.169204 3.143991 5.432516 5.546819 4.569549 8.608878 5.395657 4.086069 4.484312 6.646819 5.928552 3.206072 5.053049 3.128962 6.327724 5.930011 7.573630 4.958474 6.820034 5.015796 6.869342 6.047596 3.386887 3.873092 2.146753 3.392098 1.083617 2.149777 4.369471 4.245784 7.422506 7.130754 6.609555 6.796674 5.339394 6.416961 3.147360 6.659557 4.479791 7.675293 7.758671 6.405295 4.955853 2.487683 4.289701 0.000000 3.086024 3.126549 6.879446 6.164778 5.248467 10.127268 6.279708 4.775216 5.714110 7.195902 7.046067 3.983360 6.128343 3.123380 7.617172 7.280374 9.012316 6.075458 8.331775 6.095422 8.342922 7.320267 3.862780 3.400959 3.399203 2.153290 2.151386 1.082502 4.561357 5.897233 8.169680 7.442844 6.948052 8.047523 6.719420 7.257074 4.473431 7.613007 5.329533 9.279148 9.302337 7.590938 4.309526 4.300733 2.483176 2.475088 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:4.071,-.3899,1.2999;4.6433,-.9657,-1.5151;-1.7565,1.9344,-.2823;-.621,1.7277,1.6699;-2.2619,-3.1868,.2723;-4.6687,3.5911,-.2064;1.6732,3.1053,-.0159;1.9151,1.62,.1381;.5639,2.1161,-.3828;1.565,3.9324,1.2512;2.3032,3.8543,-1.1762;2.784,.8411,-.7593;-.6213,1.9108,.4758;3.7048,-.0381,-.367;-3.0096,1.6609,.4009;-3.5012,.2746,.0217;-3.9333,2.7435,.0528;-2.6628,-.7981,.3359;-4.719,.0526,-.6174;-3.0368,-2.089,-.0228;-5.0962,-1.253,-.9386;-4.2599,-2.3251,-.6525;-.8787,-3.0795,.2315;-.1623,-3.6557,1.2752;-.2234,-2.4877,-.8485;1.2312,-3.6402,1.236;1.1689,-2.4732,-.8721;1.9006,-3.0494,.1661;1.8747,1.2705,1.163;.3649,2.0078,-1.4417;.9578,4.8253,1.0723;2.5626,4.2601,1.5578;1.1179,3.3737,2.0723;1.7418,4.7704,-1.3795;2.3292,3.2683,-2.0964;3.3308,4.1354,-.9273;2.6676,.9701,-1.8291;-2.8212,1.7073,1.4776;-1.7225,-.6332,.8467;-5.3689,.8827,-.8651;-6.0445,-1.4306,-1.432;-4.529,-3.342,-.9098;-.7035,-4.1083,2.0969;-.8,-2.0497,-1.6542;1.7929,-4.0877,2.0479;1.6869,-2.0181,-1.708;2.9827,-3.0343,.1397; 0.1942229 0.1189482 0.0823979 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= 1.01D-06 NBF= 746 NBsUse= 744 1.00D-06 EigRej= 7.27D-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= 760 760 760 760 760 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.94678216869 -2050.94678216883 -0.000000000140 -2050.94678217 2 2.044049392770e+03 -1.055377245351e+04 3.591108961923e+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. 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2.78722 2.79502 2.80025 2.80939 2.81544 2.82450 2.83197 2.83777 2.84833 2.85764 2.86183 2.86804 2.88003 2.88370 2.90396 2.90573 2.91264 2.91982 2.93118 2.93773 2.95091 2.95648 2.96002 2.98090 2.99058 2.99741 3.00975 3.02845 3.03660 3.04881 3.05531 3.07032 3.08313 3.09409 3.09940 3.10894 3.12655 3.14443 3.15243 3.15672 3.16789 3.17931 3.18363 3.20355 3.22420 3.23474 3.24445 3.27573 3.28964 3.30752 3.35441 3.36448 3.36810 3.38810 3.38881 3.40800 3.45558 3.46300 3.52132 3.53982 3.55160 3.55861 3.60030 3.61167 3.63131 3.64238 3.66522 3.67694 3.69949 3.72098 3.76966 3.78209 3.81113 3.82239 3.83770 3.86907 3.94274 3.98605 3.99661 4.01179 4.02628 4.03568 4.05791 4.09784 4.14023 4.14470 4.15078 4.17132 4.17807 4.21902 4.24550 4.29237 4.32141 4.51910 4.54398 4.60721 4.83829 4.84676 5.10235 5.13717 5.15284 5.29957 5.38426 5.43899 5.64040 5.88481 5.89377 9.78584 9.80160 23.52354 23.58104 23.61690 23.76001 23.78177 23.85770 23.86218 23.93554 23.94733 23.95564 23.95848 23.97005 23.97460 23.99868 24.06333 24.07180 24.08231 24.09490 24.17270 24.17529 24.19195 24.35857 25.93784 25.96468 26.03926 26.12913 26.61367 26.69865 35.88470 49.91105 49.98333 50.01395 215.78400 215.79993 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 0.120038 0.178627 0.284595 -0.180782 0.042421 -0.232410 0.301169 0.517029 0.036536 -0.526615 -0.440431 -1.461853 -0.906715 0.473537 0.457294 0.728349 -0.660743 1.160933 -0.470393 -0.920701 -0.377484 -0.355605 -0.868477 0.087422 0.271831 -0.461332 0.223541 0.075930 0.185466 0.161632 0.150373 0.150518 0.165337 0.159034 0.126460 0.156344 0.151255 0.252403 0.174653 0.149311 0.136767 0.133425 0.130710 0.134408 0.132215 0.121140 0.132840 -0.00000 2.2638 -0.5141 -1.1073 2.5720 -188.4578 -185.7068 -175.9391 20.7083 0.7047 -2.2553 -5.0899 -2.3389 7.4288 20.7083 0.7047 -2.2553 29.7646 -8.4031 2.5406 103.9546 -89.2053 -10.5839 20.5836 -11.5080 21.1277 -25.2689 -10256.2730 -6439.2960 -1106.2904 522.2482 127.0492 360.4113 -40.6176 -15.3632 -30.6324 -2989.8549 -1811.3077 -1177.8229 96.3776 3.1763 -6.9362 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON04 ALCAMI 2024-09-21T00:00:00.000 0 Wavefunction Cypermethrin-beta CONF30 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2050.9467822 RMSD=3.110e-10 Dipole=-0.9380932,0.1193724,-0.3601344 Quadrupole=-6.9707377,1.3927356,5.5780021,14.9198518,0.7204897,0.3264997 PG=C01 [X(C22H19Cl2N1O3)] 0 -3.9182640022 -0.0771831729 1.7097956445 0 -4.7651132119 0.5166132337 -1.0312644289 0 1.9768584567 -1.7238851641 -0.3880954664 0 0.9819811876 -1.6956118927 1.6496777209 0 1.9917634238 3.4036900953 0.3173144209 0 5.0417588813 -3.0642783916 -0.5914153987 0 -1.2820825756 -3.2588441165 0.0897685164 0 -1.6634773069 -1.8126085067 0.3164933407 0 -0.3130945576 -2.1474176029 -0.3219200761 0 -0.9902761558 -4.1063856289 1.3135635488 0 -1.9199431285 -4.0361918501 -1.0473679165 0 -2.675669473 -1.1043581539 -0.4839812175 0 0.9080136944 -1.8427988916 0.4529049809 0 -3.6489531444 -0.339399099 0.0083618217 0 3.2444784188 -1.3391851154 0.2094164918 0 3.5589525452 0.1018456685 -0.1535884658 0 4.2450998919 -2.3072372835 -0.2466967624 0 2.6412761149 1.0700586142 0.2619633717 0 4.693611815 0.470169877 -0.8731394025 0 2.8505824011 2.4032578396 -0.0754862543 0 4.907538156 1.8171110924 -1.1727946234 0 3.9898325051 2.7858258501 -0.7854295184 0 0.6281817675 3.1516883748 0.3758587542 0 -0.0602173618 3.6180390891 1.4907386042 0 -0.0447930353 2.5255343062 -0.6735609797 0 -1.4434650731 3.4561753133 1.5551425984 0 -1.4257179958 2.3643118413 -0.5936757649 0 -2.1297298302 2.8292094432 0.5169207519 0 -1.5794966899 -1.4907794956 1.3477468574 0 -0.2096705155 -1.987818755 -1.3879244855 0 -0.3098514557 -4.9242979835 1.0568308797 0 -1.9217048209 -4.5466992661 1.6813435489 0 -0.5405903113 -3.5276233816 2.119282268 0 -1.2844060965 -4.8813478023 -1.3259754733 0 -2.0782263447 -3.4296365304 -1.9406604547 0 -2.8904103394 -4.4317021547 -0.7331251367 0 -2.6305097123 -1.1890384546 -1.5636004947 0 3.1464953089 -1.4366748953 1.2947018292 0 1.7657949674 0.7916448499 0.8349786655 0 5.4045595464 -0.2788218094 -1.1993210702 0 5.7910140888 2.1085149995 -1.7286085569 0 4.1314290163 3.832542623 -1.0241499798 0 0.4937782514 4.1013374406 2.2860252048 0 0.5092921983 2.1747544184 -1.535690656 0 -1.9833363559 3.8177948456 2.4227520582 0 -1.9575779421 1.8814462141 -1.4049662326 0 -3.203187497 2.700404952 0.5708439503 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:-3.9183,-.0772,1.7098;-4.7651,.5166,-1.0313;1.9769,-1.7239,-.3881;.982,-1.6956,1.6497;1.9918,3.4037,.3173;5.0418,-3.0643,-.5914;-1.2821,-3.2588,.0898;-1.6635,-1.8126,.3165;-.3131,-2.1474,-.3219;-.9903,-4.1064,1.3136;-1.9199,-4.0362,-1.0474;-2.6757,-1.1044,-.484;.908,-1.8428,.4529;-3.649,-.3394,.0084;3.2445,-1.3392,.2094;3.559,.1018,-.1536;4.2451,-2.3072,-.2467;2.6413,1.0701,.262;4.6936,.4702,-.8731;2.8506,2.4033,-.0755;4.9075,1.8171,-1.1728;3.9898,2.7858,-.7854;.6282,3.1517,.3759;-.0602,3.618,1.4907;-.0448,2.5255,-.6736;-1.4435,3.4562,1.5551;-1.4257,2.3643,-.5937;-2.1297,2.8292,.5169;-1.5795,-1.4908,1.3477;-.2097,-1.9878,-1.3879;-.3099,-4.9243,1.0568;-1.9217,-4.5467,1.6813;-.5406,-3.5276,2.1193;-1.2844,-4.8813,-1.326;-2.0782,-3.4296,-1.9407;-2.8904,-4.4317,-.7331;-2.6305,-1.189,-1.5636;3.1465,-1.4367,1.2947;1.7658,.7916,.835;5.4046,-.2788,-1.1993;5.791,2.1085,-1.7286;4.1314,3.8325,-1.0241;.4938,4.1013,2.286;.5093,2.1748,-1.5357;-1.9833,3.8178,2.4228;-1.9576,1.8814,-1.405;-3.2032,2.7004,.5708; 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-beta CONF30 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 2867.7247736421 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 -0.0574569959 0.000000 2.929703 0.000000 6.470336 7.133560 0.000000 5.160943 6.716434 2.267840 0.000000 6.998850 7.470560 5.175892 5.366352 0.000000 9.721128 10.449449 3.351359 4.835033 7.208528 0.000000 4.438120 5.257594 3.633889 3.162751 7.426924 6.363398 0.000000 3.168131 4.106321 3.708957 2.964712 6.369502 6.881219 1.512767 0.000000 4.627201 5.236478 2.329730 2.401780 6.044484 5.439459 1.530913 1.530752 0.000000 4.996457 6.412467 4.168434 3.132826 8.141640 6.410958 1.516955 2.590128 2.640253 0.000000 5.221972 5.368732 4.578915 4.601471 8.515612 7.043991 1.517964 2.621110 2.583739 2.538347 0.000000 2.722460 2.700526 4.694574 4.275569 6.538310 7.963136 2.629274 1.472043 2.587662 3.883798 3.079639 0.000000 5.290570 6.320914 1.365229 1.208056 5.358969 4.435140 2.633168 2.575284 1.477921 3.077022 3.880610 3.777014 0.000000 1.742459 1.749112 5.807214 5.096939 6.776714 9.127605 3.759237 2.491466 3.808670 4.791900 4.215485 1.332233 4.819105 0.000000 7.426215 8.314856 1.453229 2.705603 4.906710 2.616772 4.918248 4.931899 3.686717 5.177807 5.960252 5.965241 2.402495 6.968457 0.000000 7.707984 8.380478 2.427202 3.622624 3.685106 3.523457 5.898227 5.582104 4.481101 6.368456 6.923907 6.358821 3.343195 7.223215 1.518959 0.000000 8.685707 9.474894 2.346319 3.823384 6.165251 1.151785 5.618586 5.955932 4.561616 5.751566 6.452760 7.028533 3.441118 8.139626 1.465062 2.506621 0.000000 6.814686 7.538789 2.944512 3.511117 2.422966 4.856266 5.844809 5.181085 4.406969 6.410118 6.970858 5.792619 3.394907 6.451191 2.484164 1.397229 3.773210 0.000000 9.007528 9.460161 3.525605 4.983113 4.162055 3.562710 7.109266 6.858490 5.676506 7.617947 8.004796 7.545654 4.630224 8.427979 2.558453 1.393150 2.882288 2.420828 0.000000 7.426783 7.903908 4.230181 4.823753 1.375764 5.912816 7.011821 6.189015 5.547813 7.684863 8.072731 6.558178 4.699124 7.055010 3.773884 2.409229 4.915563 1.391079 2.787443 0.000000 9.475888 9.760713 4.662970 5.976251 3.638599 4.917721 8.103752 7.653175 6.610331 8.720895 8.993964 8.155641 5.659862 8.902764 3.826027 2.408236 4.278637 2.784342 1.396355 2.403897 0.000000 8.772740 9.047587 4.954537 5.921166 2.364335 5.947093 8.068277 7.370193 6.562539 8.758415 9.029617 7.723556 5.696951 8.291452 4.308246 2.790812 5.127834 2.420639 2.421830 1.395804 1.389476 0.000000 5.733687 6.165326 5.116031 5.024352 1.387908 7.684629 6.695214 5.468041 5.427101 7.495221 7.757844 5.456069 5.002914 5.533230 5.200063 4.262778 6.577959 2.898052 5.027749 2.388080 4.742606 3.575352 0.000000 5.346698 6.173766 6.017961 5.417225 2.373498 8.661345 7.123707 5.782839 6.048981 7.782232 8.275737 5.748143 5.642280 5.544167 6.094003 5.307148 7.527505 3.911542 6.172187 3.521578 5.917461 4.719791 1.390803 0.000000 5.240067 5.142484 4.714460 4.926437 2.429106 7.558159 5.964276 4.734958 4.693838 6.987486 6.834630 4.487045 4.610759 4.654335 5.151215 4.373971 6.476193 3.195087 5.168833 2.959028 5.027592 4.044560 1.395079 2.424458 0.000000 4.316616 5.134576 6.504446 5.694966 3.651817 9.443631 6.874944 5.416894 6.016756 7.579978 7.945795 5.145369 5.901145 4.654363 6.839830 6.260629 8.295982 4.904179 7.244066 4.712370 7.103761 5.953853 2.403153 1.394174 2.790967 0.000000 4.180869 3.841489 5.322889 5.226149 3.686379 8.443806 5.666358 4.281542 4.654835 6.759963 6.435569 3.688642 4.923557 3.551799 6.014281 5.491755 7.355402 4.352890 6.411870 4.307758 6.383176 5.435313 2.403843 2.789482 1.392598 2.410374 0.000000 3.615097 3.832783 6.197886 5.607129 4.166123 9.348361 6.161604 4.669479 5.363826 7.073576 7.044483 4.095462 5.573118 3.550599 6.808244 6.344226 8.222205 5.091376 7.352233 5.033477 7.307710 6.256760 2.780282 2.419392 2.420006 1.393539 1.394700 0.000000 2.756659 4.453928 3.964234 2.587332 6.145854 7.076530 2.190209 1.083564 2.196073 2.681370 3.511638 2.169365 2.666902 2.720713 4.958781 5.585170 6.093831 5.054873 6.937546 6.067513 7.705640 7.338748 5.231722 5.331856 4.750976 4.953169 4.319085 4.433434 0.000000 5.196159 5.210705 2.418724 3.276041 6.068156 5.419474 2.224668 2.247063 1.082836 3.520754 2.690138 2.771059 2.158449 4.061474 3.860488 4.482500 4.609708 4.494512 5.508983 5.510825 6.380407 6.386432 5.497951 6.303545 4.572511 6.310385 4.588098 5.524384 3.099576 0.000000 6.077954 7.335735 4.190405 3.527706 8.671776 5.900519 2.157355 3.473185 3.100327 1.094473 2.794419 4.750067 3.368020 5.768031 5.119024 6.457157 5.412557 6.728542 7.606557 8.059997 8.811298 9.018160 8.158749 8.556992 7.652745 8.471465 7.556002 7.982502 3.672285 3.822274 0.000000 4.895266 6.409395 5.239242 4.069532 8.965740 7.473475 2.144947 3.066716 3.515287 1.093937 2.776056 4.136038 4.102127 4.845991 6.256530 7.417112 6.838275 7.374510 8.686586 8.611799 9.761288 9.736384 8.214097 8.376420 7.686668 8.018145 7.292722 7.470153 3.093063 4.347337 1.769369 0.000000 4.845812 6.642920 3.984716 2.427966 7.596250 6.222957 2.177379 2.729872 2.813573 1.089204 3.491265 4.148223 2.777391 4.927746 4.771121 5.928342 5.476315 5.891739 7.234211 7.175821 8.311802 8.295886 7.001340 7.189320 6.684797 7.064480 6.546640 6.745536 2.413157 3.844607 1.769956 1.771379 0.000000 6.263634 6.429631 4.635195 4.913241 9.059555 6.622815 2.153336 3.501223 3.070171 2.766631 1.093535 4.112204 4.147758 5.291582 5.951062 7.047328 6.194056 7.304230 8.036199 8.469199 9.123212 9.321767 8.431127 9.037261 7.538182 8.822723 7.283942 7.972674 4.328028 3.087297 2.574756 3.092266 3.775663 0.000000 5.286824 4.859964 4.665164 5.026156 8.267867 7.255904 2.187614 2.807408 2.716633 3.497370 1.091299 2.808162 4.143047 3.976863 6.109337 6.887872 6.641818 6.882769 7.887071 7.860960 8.770341 8.762869 7.483632 8.094232 6.419069 7.748417 5.984143 6.724248 3.849873 2.424017 3.787627 3.793579 4.342472 1.765065 0.000000 5.097664 5.299927 5.580468 5.306539 9.291524 8.050418 2.153942 3.076803 3.468372 2.811632 1.094067 3.343562 4.747327 4.227545 6.934617 7.904632 7.460930 7.865057 9.031353 8.950316 10.002449 9.971619 8.433158 8.817817 7.516929 8.339570 6.953458 7.406895 3.833738 3.686149 3.178974 2.604088 3.804634 1.770001 1.766896 0.000000 3.689127 2.783732 4.784947 4.861262 6.782065 7.957724 2.972538 2.204256 2.798334 4.413542 2.979544 1.083876 4.124905 2.056740 6.138536 6.477959 7.089331 6.018964 7.541383 6.720227 8.124766 7.761058 5.763895 6.248471 4.612608 5.719584 3.875381 4.552545 3.109923 2.555264 5.119012 4.722918 4.837393 3.937208 2.338262 3.357396 0.000000 7.206341 8.474609 2.069383 2.208660 5.071275 3.130264 4.938063 4.922810 3.884248 4.923473 6.157238 6.096864 2.425770 7.002628 1.094052 2.152838 2.083440 2.757809 3.275540 4.087794 4.447126 4.782016 5.314062 5.989288 5.455042 6.713833 6.238478 6.829441 4.726599 4.331754 4.915936 5.958892 4.318171 6.194078 6.460432 7.037507 6.450194 0.000000 5.816244 6.797887 2.805058 2.732132 2.672418 5.256870 5.123608 4.337150 3.781307 5.640538 6.358923 5.006105 2.796795 5.593036 2.668008 2.160672 4.113398 1.082741 3.404868 2.145462 3.866948 3.398356 2.659842 3.428242 2.925798 4.232931 3.834070 4.407714 4.082079 4.070526 6.085189 6.543081 5.062107 6.793842 6.348219 7.170952 5.385516 2.661407 0.000000 9.768247 10.202118 3.807286 5.448237 5.244831 2.874011 7.433268 7.389678 6.078902 7.865034 8.233423 8.153731 5.039325 9.133907 2.788344 2.155163 2.523155 3.404492 1.082973 3.870317 2.154221 3.400709 6.087970 7.230887 6.151120 8.272407 7.348854 8.328917 7.532160 5.871611 7.702283 8.954728 7.544047 8.120440 8.152871 9.288180 8.094661 3.558037 4.304054 0.000000 10.529482 10.698236 5.570642 7.000785 4.505284 5.349054 9.063318 8.667589 7.573102 9.688431 9.883338 9.140918 6.649479 9.905672 4.703979 3.389618 4.907625 3.868025 2.149487 3.386122 1.083686 2.143033 5.672022 6.846880 5.945055 8.058343 7.309906 8.264381 8.760326 7.273530 9.718009 10.742704 9.309218 9.953987 9.625021 10.914786 9.045615 5.357449 4.950608 2.475655 0.000000 9.357242 9.494414 5.993382 6.901367 2.561564 6.970086 8.990811 8.200366 7.483772 9.732592 9.926562 8.426231 6.691905 8.888505 5.390282 3.873462 6.189851 3.392044 3.412390 2.140884 2.164811 1.082891 3.833579 4.892911 4.389990 6.154173 5.763930 6.525618 8.159554 7.270081 10.036818 10.685121 9.267199 10.264222 9.598909 10.848441 8.439852 5.840533 4.277808 4.307536 2.494545 0.000000 6.103949 7.177088 6.579032 5.852171 2.570310 8.961576 7.883495 6.596026 6.819044 8.397310 9.119043 6.694595 6.234154 6.486148 6.440337 5.598477 7.845822 4.230511 6.387824 3.743626 6.054948 4.835990 2.137436 1.083037 3.395934 2.168717 3.872261 3.410401 6.037434 7.146368 9.144333 8.999374 7.700569 9.843634 9.010863 9.663372 7.250439 6.220065 3.831139 7.446422 6.938972 4.925649 0.000000 5.933604 5.551867 4.320893 5.034853 2.672383 6.991593 5.947700 4.904139 4.564069 7.058305 6.686965 4.690699 4.500470 5.098634 4.782720 3.937967 5.975451 2.999545 4.566521 2.768763 4.427660 3.612542 2.150013 3.400983 1.083201 3.874087 2.160460 3.406752 5.110126 4.226790 7.601889 7.838176 6.854064 7.283537 6.186150 7.473109 4.601547 5.292295 3.018586 5.486057 5.285659 4.016194 4.279892 0.000000 4.407165 5.528681 7.368461 6.307805 4.517274 10.285918 7.484209 6.019973 6.775448 8.062822 8.586667 5.758126 6.654512 5.087811 7.669638 7.152816 9.134298 5.797077 8.164014 5.622178 8.025886 6.858290 3.384302 2.146378 3.874925 1.083963 3.394464 2.151958 5.431361 7.167447 9.005025 8.397514 7.491914 9.498239 8.460120 8.878995 6.432590 7.429477 5.072928 9.191446 8.977525 7.019381 2.497036 4.958029 0.000000 4.169204 3.143991 5.432516 5.546819 4.569549 8.608878 5.395657 4.086069 4.484312 6.646819 5.928552 3.206072 5.053049 3.128962 6.327724 5.930011 7.573630 4.958474 6.820034 5.015796 6.869342 6.047596 3.386887 3.873092 2.146753 3.392098 1.083617 2.149777 4.369471 4.245784 7.422506 7.130754 6.609555 6.796674 5.339394 6.416961 3.147360 6.659557 4.479791 7.675293 7.758671 6.405295 4.955853 2.487683 4.289701 0.000000 3.086024 3.126549 6.879446 6.164778 5.248467 10.127268 6.279708 4.775216 5.714110 7.195902 7.046067 3.983360 6.128343 3.123380 7.617172 7.280374 9.012316 6.075458 8.331775 6.095422 8.342922 7.320267 3.862780 3.400959 3.399203 2.153290 2.151386 1.082502 4.561357 5.897233 8.169680 7.442844 6.948052 8.047523 6.719420 7.257074 4.473431 7.613007 5.329533 9.279148 9.302337 7.590938 4.309526 4.300733 2.483176 2.475088 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:4.071,-.3899,1.2999;4.6433,-.9657,-1.5151;-1.7565,1.9344,-.2823;-.621,1.7277,1.6699;-2.2619,-3.1868,.2723;-4.6687,3.5911,-.2064;1.6732,3.1053,-.0159;1.9151,1.62,.1381;.5639,2.1161,-.3828;1.565,3.9324,1.2512;2.3032,3.8543,-1.1762;2.784,.8411,-.7593;-.6213,1.9108,.4758;3.7048,-.0381,-.367;-3.0096,1.6609,.4009;-3.5012,.2746,.0217;-3.9333,2.7435,.0528;-2.6628,-.7981,.3359;-4.719,.0526,-.6174;-3.0368,-2.089,-.0228;-5.0962,-1.253,-.9386;-4.2599,-2.3251,-.6525;-.8787,-3.0795,.2315;-.1623,-3.6557,1.2752;-.2234,-2.4877,-.8485;1.2312,-3.6402,1.236;1.1689,-2.4732,-.8721;1.9006,-3.0494,.1661;1.8747,1.2705,1.163;.3649,2.0078,-1.4417;.9578,4.8253,1.0723;2.5626,4.2601,1.5578;1.1179,3.3737,2.0723;1.7418,4.7704,-1.3795;2.3292,3.2683,-2.0964;3.3308,4.1354,-.9273;2.6676,.9701,-1.8291;-2.8212,1.7073,1.4776;-1.7225,-.6332,.8467;-5.3689,.8827,-.8651;-6.0445,-1.4306,-1.432;-4.529,-3.342,-.9098;-.7035,-4.1083,2.0969;-.8,-2.0497,-1.6542;1.7929,-4.0877,2.0479;1.6869,-2.0181,-1.708;2.9827,-3.0343,.1397; 0.1942229 0.1189482 0.0823979 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= 1.01D-06 NBF= 746 NBsUse= 744 1.00D-06 EigRej= 7.27D-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= 760 760 760 760 760 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.94678216871 -2050.94678216876 -0.000000000053 -2050.94678217 2 2.044049392770e+03 -1.055377245351e+04 3.591108961923e+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 4.4605 277.96 0.0291 0.000 108 109 0.66600 108 110 -0.16446 -2050.78286038 2 Singlet-A 4.7657 260.16 0.0060 0.000 108 109 0.18663 108 110 0.67031 3 Singlet-A 5.0143 247.26 0.0626 0.000 107 109 -0.15239 108 111 0.66121 4 Singlet-A 5.0555 245.24 0.0153 0.000 104 111 -0.13821 105 115 0.10519 106 109 0.10263 106 110 -0.11780 106 111 -0.12014 106 115 -0.12097 107 109 -0.21122 107 111 0.12449 108 112 -0.21236 108 113 0.44174 108 114 -0.28016 5 Singlet-A 5.1249 241.93 0.1417 0.000 107 109 0.58689 107 110 0.10620 107 112 -0.15824 108 111 0.15575 108 113 0.16970 6 Singlet-A 5.2309 237.02 0.0058 0.000 104 111 -0.10065 105 109 0.24049 106 109 0.38156 107 110 0.15414 107 112 -0.13733 108 112 0.40211 108 114 -0.14256 7 Singlet-A 5.2709 235.22 0.0202 0.000 106 109 -0.30674 107 110 -0.13290 107 112 0.11357 108 112 0.47591 108 113 0.18131 108 114 -0.22714 8 Singlet-A 5.3296 232.63 0.0017 0.000 105 109 -0.26089 107 109 -0.24564 107 110 0.34510 107 112 -0.29068 107 113 -0.27828 107 114 -0.11903 9 Singlet-A 5.3737 230.72 0.0007 0.000 105 109 0.10794 107 110 -0.19904 108 112 0.13457 108 113 0.39820 108 114 0.47946 10 Singlet-A 5.3820 230.37 0.0024 0.000 105 109 0.42888 106 109 -0.33186 107 110 -0.13453 107 112 -0.17925 107 113 -0.23434 107 114 -0.19956 108 113 -0.10180 PT55950.300S 2024-09-21T06:31:40.000 -101.58145 -101.58091 -19.19904 -19.17647 -19.13914 -14.33406 -10.33173 -10.30121 -10.29760 -10.25689 -10.24809 -10.22854 -10.22789 -10.21800 -10.21774 -10.21673 -10.21647 -10.19729 -10.19588 -10.19339 -10.19274 -10.18867 -10.18797 -10.18780 -10.18687 -10.18519 -10.18134 -10.17761 -9.49594 -9.49551 -7.26085 -7.26039 -7.25055 -7.25031 -7.25012 -7.24986 -1.13794 -1.09659 -1.05433 -0.93629 -0.93274 -0.91216 -0.88885 -0.86889 -0.85344 -0.82486 -0.78912 -0.78037 -0.76791 -0.76369 -0.75335 -0.73896 -0.71517 -0.68471 -0.65608 -0.63523 -0.62572 -0.61485 -0.60890 -0.58837 -0.57851 -0.57151 -0.54263 -0.53482 -0.53019 -0.51055 -0.50529 -0.50175 -0.49905 -0.49341 -0.48658 -0.47525 -0.47371 -0.45988 -0.45780 -0.45549 -0.44248 -0.44040 -0.42934 -0.42470 -0.42398 -0.41980 -0.41389 -0.40839 -0.40352 -0.39890 -0.39356 -0.38705 -0.38528 -0.37971 -0.37592 -0.37304 -0.36587 -0.35964 -0.35807 -0.35576 -0.34772 -0.34339 -0.34174 -0.33586 -0.33114 -0.31756 -0.30772 -0.27925 -0.27110 -0.26916 -0.25896 -0.24001 -0.05211 -0.04387 -0.03278 -0.02708 -0.02542 -0.02250 -0.01340 -0.01244 -0.00077 0.00229 0.00472 0.00872 0.01104 0.01184 0.01640 0.02169 0.02393 0.02921 0.03410 0.03613 0.04037 0.04258 0.04528 0.04905 0.04971 0.05259 0.05787 0.06254 0.06762 0.06996 0.07101 0.07422 0.07884 0.08196 0.08318 0.08664 0.09049 0.09423 0.09550 0.09747 0.10275 0.10307 0.10621 0.10774 0.11058 0.11155 0.11523 0.11815 0.12121 0.12227 0.12541 0.12840 0.12927 0.12947 0.13553 0.13646 0.13729 0.14208 0.14528 0.14570 0.14900 0.15167 0.15323 0.15639 0.15859 0.15992 0.16146 0.16475 0.16573 0.17175 0.17298 0.17756 0.17783 0.17848 0.18174 0.18558 0.19082 0.19147 0.19407 0.19633 0.19938 0.20086 0.20261 0.20400 0.20824 0.21099 0.21338 0.21506 0.21590 0.22014 0.22098 0.22450 0.22564 0.23024 0.23123 0.23236 0.23471 0.23627 0.23734 0.23772 0.24036 0.24210 0.24507 0.24918 0.25035 0.25137 0.25401 0.25743 0.25900 0.26344 0.26409 0.26699 0.26819 0.26919 0.27465 0.27692 0.27787 0.27937 0.28003 0.28109 0.28429 0.28647 0.28968 0.29859 0.29900 0.30272 0.30348 0.30532 0.30961 0.31092 0.31331 0.31763 0.32100 0.32726 0.32967 0.33306 0.33515 0.33577 0.34299 0.34360 0.34702 0.34940 0.35021 0.35614 0.35970 0.36648 0.36889 0.37132 0.37700 0.38154 0.38445 0.38688 0.39229 0.39910 0.40148 0.41018 0.41549 0.41966 0.42922 0.43557 0.44585 0.45065 0.45471 0.46003 0.46459 0.46928 0.48126 0.48647 0.49044 0.49241 0.49851 0.50229 0.50446 0.51219 0.51878 0.52425 0.52794 0.53116 0.54183 0.54394 0.54882 0.55513 0.55741 0.55898 0.56337 0.56599 0.57304 0.57813 0.58389 0.58554 0.59108 0.60188 0.60428 0.60669 0.61175 0.61589 0.61918 0.62251 0.62667 0.62770 0.63462 0.64363 0.64595 0.65231 0.65514 0.65629 0.66287 0.66768 0.66969 0.67276 0.67575 0.67929 0.68333 0.68537 0.68744 0.69466 0.69708 0.69835 0.70220 0.70703 0.71178 0.71625 0.71984 0.72080 0.73151 0.73701 0.74042 0.74457 0.74968 0.75212 0.75710 0.76022 0.76747 0.76783 0.77005 0.77279 0.77837 0.78258 0.78350 0.78870 0.79268 0.80772 0.80966 0.81751 0.81871 0.83148 0.83560 0.83723 0.84810 0.84940 0.85529 0.85840 0.86298 0.87407 0.87683 0.88440 0.88645 0.89277 0.89861 0.89944 0.90373 0.90911 0.91568 0.91878 0.92572 0.92884 0.93926 0.94333 0.94847 0.95188 0.95562 0.96301 0.96878 0.97147 0.97521 0.98097 0.98695 0.99607 0.99926 1.00713 1.01397 1.02277 1.02496 1.03355 1.03735 1.04634 1.04868 1.04998 1.06016 1.06219 1.07610 1.07967 1.08657 1.08992 1.09689 1.10534 1.11077 1.11843 1.12597 1.13186 1.14202 1.15398 1.16235 1.16876 1.18270 1.18943 1.20265 1.20911 1.21381 1.22296 1.23848 1.24904 1.25878 1.27779 1.29328 1.29619 1.30571 1.31251 1.32239 1.32570 1.34003 1.34720 1.36031 1.36763 1.38052 1.40614 1.40705 1.42222 1.42720 1.43529 1.43849 1.45188 1.46622 1.46802 1.47572 1.48667 1.48966 1.49974 1.50194 1.50803 1.51552 1.52043 1.52890 1.53857 1.54457 1.54959 1.55564 1.56053 1.56813 1.57441 1.58186 1.58741 1.58955 1.59317 1.60624 1.60960 1.61516 1.62716 1.64305 1.64864 1.65022 1.65266 1.65853 1.66549 1.66899 1.67680 1.68114 1.68706 1.69316 1.70494 1.70640 1.71646 1.72307 1.72752 1.73150 1.73804 1.75158 1.75282 1.76054 1.76972 1.78584 1.78719 1.79817 1.80217 1.81384 1.82910 1.83204 1.83775 1.84958 1.85654 1.86222 1.87337 1.87690 1.89057 1.89822 1.90050 1.90944 1.91960 1.92396 1.92811 1.93645 1.94150 1.95518 1.96312 1.96547 1.97055 1.97273 1.98135 1.99098 1.99471 2.00737 2.01229 2.01386 2.02329 2.02491 2.03860 2.04084 2.04426 2.05568 2.06990 2.07258 2.08312 2.08544 2.09998 2.10424 2.10780 2.12530 2.13382 2.14640 2.15683 2.16673 2.18404 2.20517 2.22308 2.22875 2.24567 2.26278 2.27146 2.28660 2.30188 2.30706 2.31502 2.32994 2.33538 2.34169 2.34954 2.35087 2.38170 2.39535 2.39708 2.40609 2.40828 2.42956 2.43640 2.45458 2.46798 2.46930 2.48202 2.49051 2.49573 2.50065 2.50951 2.51863 2.53084 2.54119 2.55135 2.56202 2.59392 2.60690 2.61661 2.61871 2.62179 2.63524 2.64240 2.64873 2.65724 2.66306 2.66922 2.69466 2.70024 2.70640 2.70829 2.71474 2.71862 2.72787 2.73551 2.74437 2.74982 2.75438 2.76280 2.77226 2.77717 2.78459 2.78722 2.79502 2.80025 2.80939 2.81544 2.82450 2.83197 2.83777 2.84833 2.85764 2.86183 2.86804 2.88003 2.88370 2.90396 2.90573 2.91264 2.91982 2.93118 2.93773 2.95091 2.95648 2.96002 2.98090 2.99058 2.99741 3.00975 3.02845 3.03660 3.04881 3.05531 3.07032 3.08313 3.09409 3.09940 3.10894 3.12655 3.14443 3.15243 3.15672 3.16789 3.17931 3.18363 3.20355 3.22420 3.23474 3.24445 3.27573 3.28964 3.30752 3.35441 3.36448 3.36810 3.38810 3.38881 3.40800 3.45558 3.46300 3.52132 3.53982 3.55160 3.55861 3.60030 3.61167 3.63131 3.64238 3.66522 3.67694 3.69949 3.72098 3.76966 3.78209 3.81113 3.82239 3.83770 3.86907 3.94274 3.98605 3.99661 4.01179 4.02628 4.03568 4.05791 4.09784 4.14023 4.14470 4.15078 4.17132 4.17807 4.21902 4.24550 4.29237 4.32141 4.51910 4.54398 4.60721 4.83829 4.84676 5.10235 5.13717 5.15284 5.29957 5.38426 5.43899 5.64040 5.88481 5.89377 9.78584 9.80160 23.52354 23.58104 23.61690 23.76001 23.78177 23.85770 23.86218 23.93554 23.94733 23.95564 23.95848 23.97005 23.97460 23.99868 24.06333 24.07180 24.08231 24.09490 24.17270 24.17529 24.19195 24.35857 25.93784 25.96468 26.03926 26.12913 26.61367 26.69865 35.88470 49.91105 49.98333 50.01395 215.78400 215.79993 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 0.120038 0.178627 0.284595 -0.180782 0.042421 -0.232410 0.301169 0.517029 0.036536 -0.526615 -0.440431 -1.461853 -0.906715 0.473537 0.457294 0.728349 -0.660743 1.160933 -0.470393 -0.920701 -0.377484 -0.355605 -0.868477 0.087422 0.271831 -0.461332 0.223541 0.075930 0.185466 0.161632 0.150373 0.150518 0.165337 0.159034 0.126460 0.156344 0.151255 0.252403 0.174653 0.149311 0.136767 0.133425 0.130710 0.134408 0.132215 0.121140 0.132840 -0.00000 2.2638 -0.5141 -1.1073 2.5720 -188.4578 -185.7068 -175.9391 20.7083 0.7047 -2.2553 -5.0899 -2.3389 7.4288 20.7083 0.7047 -2.2553 29.7646 -8.4031 2.5406 103.9546 -89.2053 -10.5839 20.5836 -11.5080 21.1277 -25.2689 -10256.2730 -6439.2960 -1106.2904 522.2482 127.0492 360.4113 -40.6176 -15.3632 -30.6324 -2989.8549 -1811.3077 -1177.8229 96.3776 3.1763 -6.9362 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON04 ALCAMI 2024-09-21T00:00:00.000 0 Electronic spectrum Cypermethrin-beta CONF30 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2050.9467822 RMSD=3.199e-10 PG=C01 [X(C22H19Cl2N1O3)] 0 -3.9182640022 -0.0771831729 1.7097956445 0 -4.7651132119 0.5166132337 -1.0312644289 0 1.9768584567 -1.7238851641 -0.3880954664 0 0.9819811876 -1.6956118927 1.6496777209 0 1.9917634238 3.4036900953 0.3173144209 0 5.0417588813 -3.0642783916 -0.5914153987 0 -1.2820825756 -3.2588441165 0.0897685164 0 -1.6634773069 -1.8126085067 0.3164933407 0 -0.3130945576 -2.1474176029 -0.3219200761 0 -0.9902761558 -4.1063856289 1.3135635488 0 -1.9199431285 -4.0361918501 -1.0473679165 0 -2.675669473 -1.1043581539 -0.4839812175 0 0.9080136944 -1.8427988916 0.4529049809 0 -3.6489531444 -0.339399099 0.0083618217 0 3.2444784188 -1.3391851154 0.2094164918 0 3.5589525452 0.1018456685 -0.1535884658 0 4.2450998919 -2.3072372835 -0.2466967624 0 2.6412761149 1.0700586142 0.2619633717 0 4.693611815 0.470169877 -0.8731394025 0 2.8505824011 2.4032578396 -0.0754862543 0 4.907538156 1.8171110924 -1.1727946234 0 3.9898325051 2.7858258501 -0.7854295184 0 0.6281817675 3.1516883748 0.3758587542 0 -0.0602173618 3.6180390891 1.4907386042 0 -0.0447930353 2.5255343062 -0.6735609797 0 -1.4434650731 3.4561753133 1.5551425984 0 -1.4257179958 2.3643118413 -0.5936757649 0 -2.1297298302 2.8292094432 0.5169207519 0 -1.5794966899 -1.4907794956 1.3477468574 0 -0.2096705155 -1.987818755 -1.3879244855 0 -0.3098514557 -4.9242979835 1.0568308797 0 -1.9217048209 -4.5466992661 1.6813435489 0 -0.5405903113 -3.5276233816 2.119282268 0 -1.2844060965 -4.8813478023 -1.3259754733 0 -2.0782263447 -3.4296365304 -1.9406604547 0 -2.8904103394 -4.4317021547 -0.7331251367 0 -2.6305097123 -1.1890384546 -1.5636004947 0 3.1464953089 -1.4366748953 1.2947018292 0 1.7657949674 0.7916448499 0.8349786655 0 5.4045595464 -0.2788218094 -1.1993210702 0 5.7910140888 2.1085149995 -1.7286085569 0 4.1314290163 3.832542623 -1.0241499798 0 0.4937782514 4.1013374406 2.2860252048 0 0.5092921983 2.1747544184 -1.535690656 0 -1.9833363559 3.8177948456 2.4227520582 0 -1.9575779421 1.8814462141 -1.4049662326 0 -3.203187497 2.700404952 0.5708439503 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:-3.9183,-.0772,1.7098;-4.7651,.5166,-1.0313;1.9769,-1.7239,-.3881;.982,-1.6956,1.6497;1.9918,3.4037,.3173;5.0418,-3.0643,-.5914;-1.2821,-3.2588,.0898;-1.6635,-1.8126,.3165;-.3131,-2.1474,-.3219;-.9903,-4.1064,1.3136;-1.9199,-4.0362,-1.0474;-2.6757,-1.1044,-.484;.908,-1.8428,.4529;-3.649,-.3394,.0084;3.2445,-1.3392,.2094;3.559,.1018,-.1536;4.2451,-2.3072,-.2467;2.6413,1.0701,.262;4.6936,.4702,-.8731;2.8506,2.4033,-.0755;4.9075,1.8171,-1.1728;3.9898,2.7858,-.7854;.6282,3.1517,.3759;-.0602,3.618,1.4907;-.0448,2.5255,-.6736;-1.4435,3.4562,1.5551;-1.4257,2.3643,-.5937;-2.1297,2.8292,.5169;-1.5795,-1.4908,1.3477;-.2097,-1.9878,-1.3879;-.3099,-4.9243,1.0568;-1.9217,-4.5467,1.6813;-.5406,-3.5276,2.1193;-1.2844,-4.8813,-1.326;-2.0782,-3.4296,-1.9407;-2.8904,-4.4317,-.7331;-2.6305,-1.189,-1.5636;3.1465,-1.4367,1.2947;1.7658,.7916,.835;5.4046,-.2788,-1.1993;5.791,2.1085,-1.7286;4.1314,3.8325,-1.0241;.4938,4.1013,2.286;.5093,2.1748,-1.5357;-1.9833,3.8178,2.4228;-1.9576,1.8814,-1.405;-3.2032,2.7004,.5708; 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-beta CONF30 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 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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:4.071,-.3899,1.2999;4.6433,-.9657,-1.5151;-1.7565,1.9344,-.2823;-.621,1.7277,1.6699;-2.2619,-3.1868,.2723;-4.6687,3.5911,-.2064;1.6732,3.1053,-.0159;1.9151,1.62,.1381;.5639,2.1161,-.3828;1.565,3.9324,1.2512;2.3032,3.8543,-1.1762;2.784,.8411,-.7593;-.6213,1.9108,.4758;3.7048,-.0381,-.367;-3.0096,1.6609,.4009;-3.5012,.2746,.0217;-3.9333,2.7435,.0528;-2.6628,-.7981,.3359;-4.719,.0526,-.6174;-3.0368,-2.089,-.0228;-5.0962,-1.253,-.9386;-4.2599,-2.3251,-.6525;-.8787,-3.0795,.2315;-.1623,-3.6557,1.2752;-.2234,-2.4877,-.8485;1.2312,-3.6402,1.236;1.1689,-2.4732,-.8721;1.9006,-3.0494,.1661;1.8747,1.2705,1.163;.3649,2.0078,-1.4417;.9578,4.8253,1.0723;2.5626,4.2601,1.5578;1.1179,3.3737,2.0723;1.7418,4.7704,-1.3795;2.3292,3.2683,-2.0964;3.3308,4.1354,-.9273;2.6676,.9701,-1.8291;-2.8212,1.7073,1.4776;-1.7225,-.6332,.8467;-5.3689,.8827,-.8651;-6.0445,-1.4306,-1.432;-4.529,-3.342,-.9098;-.7035,-4.1083,2.0969;-.8,-2.0497,-1.6542;1.7929,-4.0877,2.0479;1.6869,-2.0181,-1.708;2.9827,-3.0343,.1397; 0.1942229 0.1189482 0.0823979 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= 1.18D-06 NBF= 1279 NBsUse= 1273 1.00D-06 EigRej= 9.00D-07 NBFU= 1273 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= 1413 1413 1413 1413 1413 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.95209976905 -2051.03675065309 -0.084650884040 -2051.03624913899 0.000501514102 -2051.03734855111 -0.001099412123 -2051.03738829909 -0.000039747976 -2051.03739599970 -0.000007700613 -2051.03739856661 -0.000002566907 -2051.03739878494 -0.000000218330 -2051.03739880817 -0.000000023230 -2051.03739880951 -0.000000001346 -2051.03739880968 -0.000000000166 -2051.03739880974 -0.000000000057 -2051.03739881 12 2.043662526411e+03 -1.055394365920e+04 3.591576417330e+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. PT51364S 2024-09-21T08:19:22.000 -101.57911 -101.57866 -19.19824 -19.17638 -19.13698 -14.33121 -10.32822 -10.29859 -10.29501 -10.25483 -10.24629 -10.22651 -10.22628 -10.21608 -10.21584 -10.21474 -10.21450 -10.19563 -10.19395 -10.19153 -10.19097 -10.18708 -10.18659 -10.18618 -10.18529 -10.18366 -10.17973 -10.17602 -9.49358 -9.49326 -7.25772 -7.25737 -7.24862 -7.24837 -7.24832 -7.24801 -1.13367 -1.09368 -1.05014 -0.93215 -0.92824 -0.90968 -0.88648 -0.86694 -0.85019 -0.82219 -0.78682 -0.77824 -0.76597 -0.76208 -0.75154 -0.73699 -0.71413 -0.68259 -0.65400 -0.63337 -0.62408 -0.61272 -0.60707 -0.58639 -0.57668 -0.56967 -0.54080 -0.53296 -0.52852 -0.50860 -0.50370 -0.50007 -0.49725 -0.49179 -0.48517 -0.47322 -0.47196 -0.45856 -0.45653 -0.45409 -0.44056 -0.43901 -0.42830 -0.42392 -0.42282 -0.41892 -0.41301 -0.40764 -0.40260 -0.39775 -0.39195 -0.38562 -0.38387 -0.37879 -0.37472 -0.37193 -0.36444 -0.35858 -0.35657 -0.35432 -0.34695 -0.34275 -0.34093 -0.33477 -0.33004 -0.31654 -0.30668 -0.27884 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0.27393 0.27644 0.27774 0.28060 0.28315 0.28790 0.28998 0.29071 0.29256 0.29669 0.29816 0.30217 0.30480 0.30961 0.31187 0.31473 0.31709 0.31855 0.32283 0.32448 0.32660 0.32870 0.33283 0.33456 0.33820 0.34031 0.34246 0.34361 0.35142 0.35237 0.35340 0.35543 0.35761 0.36002 0.36217 0.36432 0.36766 0.37211 0.37297 0.37993 0.38432 0.38734 0.38988 0.39507 0.39661 0.39890 0.39964 0.40330 0.40522 0.40856 0.41676 0.41757 0.42261 0.42407 0.42849 0.42912 0.43144 0.43716 0.43933 0.44106 0.44618 0.44885 0.45011 0.45527 0.46124 0.46510 0.46545 0.46741 0.47155 0.47526 0.47938 0.48042 0.48163 0.48529 0.49011 0.49498 0.50405 0.50754 0.50837 0.50978 0.51357 0.51941 0.52201 0.52373 0.52700 0.52978 0.53369 0.53519 0.53801 0.54107 0.54250 0.54458 0.54729 0.55073 0.55204 0.55418 0.55588 0.56181 0.56420 0.56501 0.56851 0.57198 0.57272 0.57363 0.57553 0.57733 0.58457 0.58597 0.58900 0.59051 0.59319 0.59449 0.59820 0.60099 0.60162 0.60564 0.61074 0.61380 0.61561 0.62037 0.62177 0.62298 0.62734 0.62909 0.63188 0.63507 0.63830 0.64243 0.64397 0.65372 0.65588 0.66034 0.66417 0.66727 0.66911 0.67400 0.67742 0.67903 0.68385 0.68524 0.68856 0.69011 0.69723 0.70018 0.70651 0.70744 0.70912 0.71364 0.71523 0.71640 0.72247 0.72501 0.72932 0.73058 0.73463 0.73907 0.74228 0.74918 0.75073 0.76129 0.76461 0.76545 0.76974 0.77121 0.77236 0.77968 0.78320 0.78698 0.79372 0.79489 0.79942 0.80035 0.80745 0.80945 0.81456 0.81912 0.82114 0.82802 0.82978 0.83353 0.83543 0.83837 0.84420 0.84770 0.85389 0.85660 0.86261 0.86444 0.87164 0.87645 0.87797 0.88551 0.88887 0.89161 0.90184 0.90438 0.91061 0.91141 0.91695 0.92035 0.92872 0.93522 0.93906 0.94312 0.94546 0.95039 0.95769 0.96575 0.96774 0.97459 0.98320 0.98896 0.99046 0.99732 0.99834 1.00009 1.00605 1.01157 1.01922 1.02413 1.02997 1.03377 1.03909 1.04702 1.05208 1.05592 1.06351 1.06444 1.06974 1.07474 1.07693 1.08015 1.09095 1.09450 1.09671 1.10199 1.10575 1.11016 1.11346 1.11438 1.12352 1.12422 1.12811 1.13565 1.13632 1.14024 1.14865 1.15116 1.15477 1.15831 1.16063 1.16125 1.16650 1.17394 1.17727 1.17962 1.18376 1.18500 1.19210 1.19598 1.19840 1.20072 1.20427 1.20480 1.20725 1.21295 1.21507 1.21963 1.22097 1.22717 1.23073 1.23540 1.23789 1.24093 1.24516 1.24650 1.25697 1.25820 1.26356 1.26778 1.27017 1.27192 1.27884 1.28278 1.28740 1.28963 1.29196 1.29589 1.30516 1.30652 1.30967 1.30998 1.31627 1.31666 1.32108 1.32289 1.32876 1.33423 1.33493 1.33618 1.33997 1.34374 1.34909 1.35229 1.35378 1.35879 1.36493 1.37075 1.37473 1.37609 1.37787 1.37867 1.38605 1.38784 1.38941 1.39256 1.39533 1.40332 1.40518 1.41043 1.41250 1.41965 1.42256 1.42435 1.42963 1.43278 1.43709 1.43828 1.44312 1.44703 1.45153 1.45810 1.46084 1.46561 1.47062 1.47171 1.47453 1.47822 1.49044 1.49336 1.49668 1.50287 1.50653 1.51344 1.51546 1.52096 1.52343 1.53075 1.53424 1.53784 1.54086 1.54741 1.54941 1.55694 1.56273 1.56994 1.57217 1.57812 1.58078 1.58444 1.59076 1.59709 1.60090 1.60686 1.61145 1.61491 1.61783 1.62440 1.62655 1.63630 1.64212 1.64707 1.65410 1.65986 1.66495 1.67218 1.67954 1.68763 1.69445 1.69857 1.70457 1.70979 1.73368 1.73505 1.73616 1.74583 1.74881 1.75777 1.76254 1.76564 1.77941 1.78493 1.78959 1.79445 1.79827 1.80478 1.81666 1.82752 1.83266 1.83380 1.84395 1.85055 1.85798 1.87125 1.87176 1.88041 1.88488 1.89524 1.89731 1.90191 1.90980 1.92612 1.93188 1.93508 1.93653 1.96008 1.96240 1.96717 1.97705 1.97950 1.98955 1.99474 2.00257 2.00939 2.01349 2.02091 2.02955 2.03550 2.03612 2.04445 2.05417 2.05715 2.06134 2.06671 2.06742 2.07384 2.08024 2.08915 2.09589 2.10246 2.10762 2.11361 2.11618 2.12281 2.12509 2.13428 2.14326 2.14747 2.14890 2.16465 2.16934 2.17538 2.18499 2.18947 2.20094 2.20542 2.21669 2.22211 2.22586 2.23000 2.23436 2.26017 2.26584 2.26955 2.28216 2.28840 2.29768 2.31447 2.31484 2.32269 2.33816 2.35557 2.35733 2.36854 2.37742 2.38394 2.39260 2.39568 2.40040 2.40792 2.41018 2.41157 2.42697 2.43449 2.43522 2.44009 2.44549 2.45404 2.45838 2.46522 2.47516 2.48710 2.49350 2.49735 2.51027 2.51683 2.51935 2.53512 2.54990 2.55070 2.56860 2.59802 2.60330 2.62886 2.63517 2.63974 2.64972 2.65396 2.67449 2.67733 2.68990 2.69445 2.71529 2.73550 2.75619 2.75696 2.76757 2.77128 2.78017 2.78614 2.79238 2.79473 2.79956 2.80410 2.80914 2.81593 2.82374 2.82848 2.83019 2.83888 2.84636 2.85119 2.85165 2.85960 2.86373 2.86594 2.87405 2.87974 2.88394 2.88656 2.89410 2.89868 2.90642 2.91139 2.91996 2.92257 2.92629 2.92710 2.93360 2.93838 2.94688 2.95490 2.95967 2.96274 2.96647 2.97503 2.97778 2.98616 2.99492 2.99968 3.00368 3.00810 3.01508 3.01852 3.02103 3.03069 3.03644 3.03890 3.04283 3.05229 3.05419 3.07301 3.07649 3.08078 3.08450 3.08981 3.09337 3.09987 3.11300 3.11821 3.12005 3.13009 3.13428 3.15471 3.15906 3.16566 3.16626 3.17620 3.18241 3.19868 3.19966 3.20448 3.20811 3.21455 3.21994 3.22589 3.23367 3.24300 3.24675 3.24922 3.25042 3.25560 3.26351 3.26555 3.27216 3.27492 3.28940 3.29692 3.29850 3.30421 3.31008 3.31728 3.32186 3.32418 3.33348 3.33955 3.34660 3.35254 3.36321 3.37300 3.37388 3.37619 3.38322 3.39572 3.40412 3.41161 3.41411 3.41730 3.42427 3.42622 3.43996 3.44150 3.44467 3.45395 3.46903 3.48053 3.48581 3.49803 3.50045 3.50861 3.51490 3.51735 3.53433 3.54052 3.54548 3.55148 3.55576 3.55819 3.56747 3.57783 3.58056 3.58570 3.59331 3.60356 3.60781 3.61540 3.62779 3.63024 3.64275 3.65096 3.65699 3.66372 3.66933 3.67135 3.67943 3.68295 3.68900 3.68968 3.69963 3.70606 3.71142 3.72805 3.73136 3.73473 3.74932 3.75414 3.76659 3.77199 3.78518 3.78921 3.79558 3.80452 3.81280 3.81426 3.82218 3.82416 3.83834 3.85147 3.85789 3.86467 3.87554 3.88148 3.89281 3.89953 3.91512 3.92185 3.93657 3.97681 3.97864 3.98651 3.99357 4.00571 4.01136 4.03237 4.03782 4.05729 4.06482 4.11242 4.11657 4.13356 4.14958 4.16525 4.17560 4.18069 4.18483 4.18832 4.19450 4.20329 4.20860 4.21723 4.22679 4.23850 4.24116 4.26900 4.27275 4.27756 4.29714 4.30051 4.30981 4.31532 4.31835 4.32937 4.33581 4.33819 4.34161 4.34260 4.34930 4.35623 4.35903 4.36389 4.37234 4.37305 4.37819 4.38524 4.38986 4.39674 4.40108 4.40316 4.40905 4.42786 4.43219 4.45597 4.46324 4.46647 4.47898 4.48083 4.48471 4.49341 4.49912 4.50163 4.51120 4.51680 4.52300 4.52721 4.53043 4.54450 4.55098 4.55664 4.56129 4.57123 4.57893 4.58442 4.60087 4.60708 4.62246 4.62725 4.63168 4.65768 4.67551 4.68758 4.69627 4.70747 4.71204 4.72226 4.73849 4.75000 4.76761 4.77006 4.78924 4.80582 4.80916 4.82601 4.84196 4.84753 4.87727 4.88324 4.89438 4.90257 4.95377 4.96993 4.98004 4.98973 5.01367 5.07117 5.09036 5.12909 5.15991 5.17313 5.17580 5.18418 5.18570 5.18898 5.22529 5.23404 5.24294 5.25821 5.27748 5.29575 5.30107 5.31345 5.32983 5.33695 5.36321 5.37275 5.38675 5.39801 5.44431 5.46596 5.47433 5.49597 5.50283 5.53013 5.55628 5.56058 5.56416 5.59364 5.60610 5.61942 5.62752 5.68046 5.69067 5.71208 5.71369 5.73442 5.75220 5.77614 5.78255 5.81249 5.81942 5.82223 5.84230 5.84545 5.88863 5.88963 5.90039 5.92744 5.93927 5.94861 5.95538 5.97222 5.97970 6.00173 6.01006 6.01362 6.03257 6.12135 6.15632 6.20940 6.21179 6.25899 6.35501 6.47633 6.49835 6.60964 6.65106 6.68328 6.77419 6.85405 6.93678 7.02915 7.03882 7.07782 7.08643 7.09266 7.10396 7.12642 7.13333 7.15664 7.16248 7.17126 7.17857 7.18483 7.19946 7.20806 7.21232 7.22446 7.24488 7.26705 7.27173 7.27956 7.28289 7.29623 7.30443 7.32415 7.32637 7.33646 7.34166 7.35251 7.35408 7.36507 7.36752 7.39444 7.40162 7.43080 7.43877 7.44204 7.44782 7.45504 7.45970 7.46528 7.47633 7.48616 7.49741 7.50887 7.53137 7.54616 7.55497 7.57026 7.58006 7.60472 7.62472 7.63460 7.63845 7.65331 7.67254 7.68982 7.69379 7.71059 7.71469 7.73932 7.78599 7.81036 7.82637 7.86285 7.86500 7.88647 7.89317 7.90700 7.93714 7.94099 7.94984 7.95803 7.96385 7.97517 7.98067 8.00860 8.01133 8.02372 8.03192 8.05433 8.08051 8.09948 8.10637 8.12072 8.15311 8.18613 8.20739 8.24670 8.27345 8.27832 8.28789 8.29325 8.29910 8.32516 8.34355 8.38790 8.44362 8.45675 8.48018 8.52139 8.57778 8.58864 8.59948 8.67819 8.71319 8.72604 8.88240 9.01909 9.37670 9.39204 10.05419 10.07678 10.20235 10.21371 10.89138 10.91580 11.17219 14.42077 14.43697 14.46825 14.47600 14.47873 14.48865 14.60174 14.63268 14.69126 14.79965 14.94760 15.07135 15.09005 15.11433 15.20280 23.97622 24.06562 24.07413 24.31238 24.42776 24.56654 24.61386 24.65403 24.73747 24.96403 24.96815 24.97315 24.97898 25.15783 25.25411 25.37750 25.38735 25.40257 25.40748 25.69754 25.79310 25.80813 26.19935 26.27392 26.63467 26.68860 27.85526 28.41109 37.02353 50.23079 50.29055 50.50899 216.07015 216.11333 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 -0.858329 -0.838647 -0.494188 -0.689281 -0.792690 -1.054327 0.365626 0.165597 0.020018 -0.524150 -0.398016 0.313489 0.295911 0.915164 0.542744 0.634673 0.540210 -0.602555 -0.319333 0.507703 -0.097682 -0.242881 0.420240 -0.317762 -0.066405 -0.061504 0.177890 -0.416109 0.155194 0.124407 0.151139 0.141991 0.175858 0.148383 0.144956 0.151254 0.154002 0.221787 0.192377 0.154289 0.138534 0.146394 0.145414 0.149044 0.132919 0.124986 0.121664 -0.00000 2.3134 -0.6230 -1.0855 2.6302 -188.1634 -185.0219 -175.5615 20.9888 0.6279 -2.2863 -5.2478 -2.1063 7.3541 20.9888 0.6279 -2.2863 36.5953 -11.2010 2.7382 103.1355 -89.9938 -9.2509 20.2511 -11.0462 20.3217 -24.3150 -10236.2006 -6422.2340 -1105.2591 523.9131 118.0268 362.8543 -38.5028 -15.6134 -29.0098 -2986.0773 -1807.4987 -1177.8809 93.8638 1.3991 -6.8159 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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) GINC-HAMILTON04 ALCAMI 2024-09-21T00:00:00.000 0 Single Point Cypermethrin-beta CONF30 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2051.0373988 RMSD=7.128e-09 Dipole=-0.9611669,0.1596471,-0.3485478 Quadrupole=-7.1189709,1.6044267,5.5145442,15.0938574,0.7872254,0.3497452 PG=C01 [X(C22H19Cl2N1O3)] 0 -3.9182640022 -0.0771831729 1.7097956445 0 -4.7651132119 0.5166132337 -1.0312644289 0 1.9768584567 -1.7238851641 -0.3880954664 0 0.9819811876 -1.6956118927 1.6496777209 0 1.9917634238 3.4036900953 0.3173144209 0 5.0417588813 -3.0642783916 -0.5914153987 0 -1.2820825756 -3.2588441165 0.0897685164 0 -1.6634773069 -1.8126085067 0.3164933407 0 -0.3130945576 -2.1474176029 -0.3219200761 0 -0.9902761558 -4.1063856289 1.3135635488 0 -1.9199431285 -4.0361918501 -1.0473679165 0 -2.675669473 -1.1043581539 -0.4839812175 0 0.9080136944 -1.8427988916 0.4529049809 0 -3.6489531444 -0.339399099 0.0083618217 0 3.2444784188 -1.3391851154 0.2094164918 0 3.5589525452 0.1018456685 -0.1535884658 0 4.2450998919 -2.3072372835 -0.2466967624 0 2.6412761149 1.0700586142 0.2619633717 0 4.693611815 0.470169877 -0.8731394025 0 2.8505824011 2.4032578396 -0.0754862543 0 4.907538156 1.8171110924 -1.1727946234 0 3.9898325051 2.7858258501 -0.7854295184 0 0.6281817675 3.1516883748 0.3758587542 0 -0.0602173618 3.6180390891 1.4907386042 0 -0.0447930353 2.5255343062 -0.6735609797 0 -1.4434650731 3.4561753133 1.5551425984 0 -1.4257179958 2.3643118413 -0.5936757649 0 -2.1297298302 2.8292094432 0.5169207519 0 -1.5794966899 -1.4907794956 1.3477468574 0 -0.2096705155 -1.987818755 -1.3879244855 0 -0.3098514557 -4.9242979835 1.0568308797 0 -1.9217048209 -4.5466992661 1.6813435489 0 -0.5405903113 -3.5276233816 2.119282268 0 -1.2844060965 -4.8813478023 -1.3259754733 0 -2.0782263447 -3.4296365304 -1.9406604547 0 -2.8904103394 -4.4317021547 -0.7331251367 0 -2.6305097123 -1.1890384546 -1.5636004947 0 3.1464953089 -1.4366748953 1.2947018292 0 1.7657949674 0.7916448499 0.8349786655 0 5.4045595464 -0.2788218094 -1.1993210702 0 5.7910140888 2.1085149995 -1.7286085569 0 4.1314290163 3.832542623 -1.0241499798 0 0.4937782514 4.1013374406 2.2860252048 0 0.5092921983 2.1747544184 -1.535690656 0 -1.9833363559 3.8177948456 2.4227520582 0 -1.9575779421 1.8814462141 -1.4049662326 0 -3.203187497 2.700404952 0.5708439503