Gaussian 16 GINC-HAMILTON37 APULGAR Optimization Imiprothrin_RS CONF43 gas EM64L-G16RevC.01 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 85 85 638 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C17H22N2O4)] C1[X(C17H22N2O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 296.1928999999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9347,.9987,-.4906;2.4059,2.1047,-1.7418;-.9761,2.4906,1.7516;-2.1025,.0881,-1.9537;-1.2846,1.4756,-.2894;-3.1487,.3468,.0831;3.4026,-.035,1.0379;2.9707,-1.1038,.0908;3.1991,.3099,-.4279;4.8422,-.0394,1.4979;2.4528,.4666,2.0988;1.6482,-1.7718,.1976;2.1665,1.2255,-.9555;.8973,-2.1906,-.8205;-.385,-2.9301,-.591;1.2436,-1.9543,-2.2573;-.0798,1.8813,-.9332;-1.5928,1.7716,1.0184;-2.1811,.5594,-.8501;-2.8615,1.0032,1.3286;-4.1604,-.6654,-.0607;-3.9044,-1.8356,.7767;-3.6881,-2.7829,1.4797;3.7679,-1.7748,-.2238;4.1199,.4484,-.9829;5.1713,.9658,1.7665;4.9619,-.6748,2.3775;5.5167,-.4141,.727;1.4062,.3988,1.8193;2.5889,-.1164,3.012;2.6619,1.5089,2.3442;1.3045,-1.9803,1.207;-.6257,-3.021,.4676;-1.2197,-2.4285,-1.0849;-.3353,-3.9374,-1.0128;2.2012,-1.4551,-2.3909;1.2796,-2.8975,-2.8083;.4713,-1.3448,-2.7335;.1493,2.9107,-.6571;-.2155,1.8181,-2.0124;-2.6796,.2947,2.143;-3.6575,1.6843,1.6417;-4.1975,-.9573,-1.111;-5.1396,-.2461,.1869;-3.493,-3.631,2.0912; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6499840/Gau-821952.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6499840/" 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 Imiprothrin_RS CONF43 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 16 16 16 16 14 14 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 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 (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 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 14 14 15 15 15 16 16 16 17 17 18 20 20 21 21 21 22 23 13 17 13 18 19 17 18 19 19 20 21 8 9 10 11 9 12 24 13 25 26 27 28 29 30 31 14 32 15 16 33 34 35 36 37 38 39 40 20 41 42 22 43 44 23 45 1.3359 1.4157 1.2036 1.1979 1.2026 1.425 1.3758 1.3991 1.3611 1.4368 1.4384 1.492 1.5195 1.5113 1.5097 1.5231 1.4855 1.0884 1.4775 1.084 1.0913 1.0917 1.0907 1.0855 1.092 1.0911 1.3326 1.0865 1.498 1.4967 1.0894 1.0919 1.0931 1.0881 1.0929 1.0931 1.0902 1.0895 1.5153 1.0947 1.0934 1.4616 1.0907 1.0936 1.1993 1.0637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 17 17 18 19 19 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 26 26 27 7 7 7 29 29 30 8 8 14 1 1 2 12 12 15 14 14 14 33 33 34 14 14 14 36 36 37 1 1 1 5 5 39 3 3 5 4 4 5 6 6 6 18 18 41 6 6 6 22 22 43 1 5 5 5 6 6 6 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 17 18 19 19 20 21 21 10 11 10 11 11 12 24 12 24 24 13 25 13 25 25 26 27 28 27 28 28 29 30 31 30 31 31 14 32 32 2 9 9 15 16 16 33 34 35 34 35 35 36 37 38 37 38 38 5 39 40 39 40 40 5 20 20 5 6 6 18 41 42 41 42 42 22 43 44 43 44 44 116.4965 123.8904 123.1656 112.2308 112.3878 122.7788 123.2847 117.8342 120.1295 114.9515 121.209 112.7291 122.2922 114.398 125.125 111.3419 113.3069 125.364 114.1519 126.2979 114.8559 109.3672 111.0728 110.5705 112.0229 107.7392 107.6953 107.5575 113.8872 109.3847 110.7876 107.5922 107.5989 107.3386 126.0195 115.7687 118.113 122.3261 114.5156 123.1581 121.3659 123.6036 115.0263 112.2791 110.9944 110.9117 107.9987 107.9432 106.4729 113.1992 110.8182 110.0445 107.7601 108.2094 106.5468 106.6893 111.0285 111.2715 109.3978 109.0084 109.3797 126.5578 127.5995 105.8427 125.6353 127.9104 106.439 102.8032 112.486 112.7834 109.9546 110.6268 108.1254 112.5135 107.9683 109.7125 110.088 109.5181 106.8732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A80 A81 A82 A83 21 22 21 22 22 23 22 23 23 45 23 45 1 7 1 7 -1 -1 -2 -2 179.5814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9587 179.0006 180.7986 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 17 17 13 13 13 18 18 18 19 19 19 17 17 19 19 17 17 18 18 20 20 21 21 19 19 19 21 21 21 19 19 19 20 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 24 24 7 7 9 9 24 24 7 7 8 8 25 25 8 8 32 32 12 12 12 16 16 16 12 12 12 15 15 15 3 3 3 5 5 5 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 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 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 2 9 5 39 40 1 39 40 1 39 40 3 20 3 20 4 6 4 6 4 5 4 5 18 41 42 18 41 42 22 43 44 22 43 44 12 24 12 24 13 25 13 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 13 25 13 25 14 32 14 32 14 32 1 2 1 2 1 2 15 16 15 16 33 34 35 33 34 35 36 37 38 36 37 38 6 41 42 6 41 42 -2.2448 177.8845 -178.4605 -59.3349 62.7489 78.1945 -41.9858 -161.5492 -91.3699 148.4497 28.8864 7.0549 -172.9135 177.6275 -2.3409 -5.703 175.6274 -176.355 4.9754 175.6621 -5.7084 9.4474 -171.9231 4.2278 -113.9911 123.3901 170.3616 52.1427 -70.4762 103.8612 -17.8261 -133.9512 -60.8575 177.4552 61.3302 140.3342 -2.853 -3.9199 -147.1071 -136.0234 3.7866 5.2499 145.0598 153.0531 -87.3849 32.5732 84.3774 -156.0606 -36.1025 -60.1634 59.3985 179.3567 -29.1549 91.2592 -150.6094 42.8578 163.2718 -78.5968 -175.0923 -54.6782 63.4532 -2.5621 -145.0982 140.02 -2.5162 144.8593 -38.8421 70.3628 -113.3386 -71.5949 104.7037 -48.5794 131.5511 25.8453 -154.0242 170.0408 -9.8287 176.1458 -4.6309 -0.0749 179.1484 2.9843 123.9744 -117.8763 -176.3018 -55.3116 62.8377 3.3197 124.5183 -117.8968 -177.4123 -56.2136 61.3713 178.9865 -61.0287 58.3317 -1.0455 118.9392 -121.7003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 661 A 638 A 1004 661 2062.6023797904 45 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= 638 RedAO= T EigKep= 1.46D-06 NBF= 638 NBsUse= 638 1.00D-06 EigRej= -1.00D+00 NBFU= 638 Berny optimization. local minimum Step number 22 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00182 0.00390 0.00556 0.00642 0.00781 0.00835 0.01005 0.01107 0.01251 0.01479 0.01551 0.01658 0.01834 0.01848 0.02045 0.02199 0.02293 0.02527 0.03041 0.03381 0.03461 0.03679 0.03987 0.04537 0.04593 0.05150 0.05454 0.05524 0.05620 0.05786 0.05898 0.07008 0.07065 0.07130 0.07248 0.07346 0.07462 0.07560 0.07691 0.08113 0.08258 0.08379 0.08593 0.09532 0.09624 0.09768 0.09887 0.11206 0.13261 0.13914 0.15320 0.15902 0.15965 0.15985 0.15997 0.16000 0.16002 0.16003 0.16009 0.16018 0.16034 0.16073 0.16118 0.16147 0.16483 0.16933 0.19096 0.19602 0.22583 0.23104 0.23695 0.24129 0.24230 0.24306 0.24676 0.24871 0.24958 0.25007 0.25208 0.25645 0.27083 0.28949 0.30056 0.30603 0.30724 0.31480 0.31713 0.32987 0.33092 0.34268 0.34403 0.34414 0.34429 0.34475 0.34489 0.34603 0.34609 0.34630 0.34659 0.34698 0.34732 0.34749 0.34784 0.34876 0.34888 0.34957 0.35024 0.35185 0.35338 0.35519 0.35554 0.36815 0.37121 0.38154 0.38335 0.40315 0.40709 0.43319 0.44489 0.46861 0.50335 0.56878 0.61399 1.01443 1.03905 1.05523 1.05906 1.21137 -5.42146363e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 A83 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 2.56109 2.71502 2.29013 2.27796 2.28771 2.70643 2.61915 2.67563 2.58525 2.74298 2.74753 2.83718 2.90132 2.87156 2.86782 2.91811 2.81992 2.05738 2.79431 2.04714 2.06815 2.06922 2.06551 2.05410 2.06930 2.06746 2.52748 2.05566 2.84614 2.84409 2.06315 2.06720 2.07255 2.06001 2.07171 2.07037 2.05877 2.05670 2.88262 2.06812 2.06826 2.76711 2.06493 2.07164 2.26950 2.00905 2.02383 2.17015 2.13959 1.95895 1.96248 2.14300 2.16919 2.05722 2.09233 2.00530 2.10694 1.97305 2.14002 1.99811 2.17847 1.93349 1.98206 2.20147 2.00321 2.18838 2.00967 1.90385 1.93349 1.92311 1.95218 1.88404 1.88588 1.88296 1.96992 1.90946 1.92610 1.89294 1.88319 1.87975 2.20007 2.01670 2.06550 2.13165 1.99235 2.15915 2.12053 2.15747 2.00500 1.96112 1.92673 1.93096 1.89500 1.88740 1.85918 1.97075 1.93017 1.91149 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0.00002 0.00001 0.00002 0.00000 -0.00005 0.00003 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00003 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00002 0.00001 -0.00002 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00008 -0.00002 -0.00002 0.00001 -0.00003 0.00008 0.00002 0.00002 -0.00002 -0.00009 0.00005 -0.00009 0.00003 -0.00004 0.00009 0.00000 -0.00017 0.00010 0.00006 0.00012 -0.00007 -0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00002 -0.00002 0.00002 -0.00003 0.00002 -0.00002 0.00002 0.00005 -0.00005 -0.00000 -0.00000 0.00004 -0.00003 -0.00002 0.00000 0.00002 -0.00003 0.00003 -0.00002 0.00001 -0.00002 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00006 0.00004 0.00003 0.00001 -0.00004 0.00002 -0.00004 0.00004 -0.00000 0.00003 -0.00003 0.00000 -0.00000 0.00001 -0.00002 0.00004 -0.00005 0.00001 -0.00002 -0.00004 0.00006 -0.00000 -0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00000 -0.00005 0.00000 0.00034 0.00034 0.00040 -0.00061 -0.00062 -0.00063 0.00018 0.00016 0.00016 0.00044 0.00037 -0.00027 -0.00035 -0.00044 -0.00055 0.00027 0.00016 0.00000 0.00012 -0.00048 -0.00036 -0.00031 -0.00036 -0.00037 0.00016 0.00011 0.00010 0.00095 0.00099 0.00097 0.00042 0.00047 0.00044 0.00005 0.00014 -0.00011 -0.00002 0.00017 -0.00008 0.00011 -0.00014 -0.00023 -0.00024 -0.00023 -0.00020 -0.00020 -0.00020 -0.00009 -0.00009 -0.00009 0.00019 0.00022 0.00024 0.00013 0.00016 0.00018 0.00004 0.00007 0.00009 0.00014 -0.00003 0.00023 0.00006 -0.00008 -0.00015 -0.00003 -0.00010 -0.00015 -0.00022 -0.00041 -0.00036 -0.00045 -0.00039 -0.00023 -0.00017 -0.00011 -0.00004 -0.00004 0.00003 0.00048 0.00050 0.00054 0.00042 0.00044 0.00048 -0.00007 -0.00007 -0.00007 -0.00001 -0.00001 -0.00001 0.00031 0.00034 0.00035 0.00038 0.00041 0.00043 2.56108 2.71499 2.29017 2.27795 2.28771 2.70646 2.61923 2.67558 2.58528 2.74298 2.74754 2.83720 2.90133 2.87158 2.86782 2.91806 2.81994 2.05737 2.79430 2.04715 2.06815 2.06921 2.06550 2.05410 2.06929 2.06746 2.52747 2.05566 2.84617 2.84408 2.06316 2.06720 2.07255 2.06001 2.07171 2.07037 2.05876 2.05670 2.88259 2.06810 2.06828 2.76709 2.06493 2.07165 2.26950 2.00905 2.02383 2.17007 2.13956 1.95893 1.96249 2.14297 2.16927 2.05724 2.09234 2.00528 2.10685 1.97310 2.13993 1.99815 2.17843 1.93358 1.98207 2.20130 2.00330 2.18844 2.00979 1.90378 1.93347 1.92310 1.95215 1.88405 1.88590 1.88298 1.96991 1.90948 1.92608 1.89296 1.88318 1.87976 2.20012 2.01665 2.06549 2.13164 1.99239 2.15911 2.12051 2.15747 2.00502 1.96109 1.92676 1.93094 1.89502 1.88739 1.85920 1.97073 1.93018 1.91148 1.88881 1.89488 1.86438 1.86132 1.91789 1.92424 1.90956 1.91083 1.93837 2.21065 2.22559 1.84694 2.18746 2.23831 1.85731 1.79645 1.95872 1.96583 1.91899 1.92350 1.89854 1.96699 1.86325 1.91535 1.92864 1.91179 1.87518 3.13861 3.14079 3.11485 3.15776 0.01163 -3.12036 2.95576 -1.25938 0.88277 1.41798 -0.65551 -2.78348 -1.52635 2.68335 0.55537 0.13149 -3.01220 3.09373 -0.04997 -0.11894 3.03725 -3.08479 0.07140 3.09303 -0.06374 0.08546 -3.07131 0.03381 -2.02852 2.10492 3.03900 0.97667 -1.17306 2.00659 -0.11393 -2.14099 -0.98496 -3.10548 1.15065 2.45665 -0.06315 -0.06637 -2.58616 -2.39932 0.07043 0.06257 2.53231 2.67392 -1.52561 0.56877 1.46816 -2.73137 -0.63700 -1.04574 1.03792 3.13230 -0.57463 1.53471 -2.68322 0.68452 2.79386 -1.42407 -3.12535 -1.01601 1.04925 -0.05502 -2.51490 2.41815 -0.04173 2.52939 -0.65940 1.22842 -1.96038 -1.22889 1.86550 -0.74670 2.40467 0.54217 -2.58965 3.03585 -0.09597 3.07959 -0.08362 -0.01362 3.10636 0.08387 2.20207 -2.02752 -3.03788 -0.91968 1.13391 0.04462 2.16396 -2.06912 -3.11729 -0.99795 1.05216 -3.13342 -1.04340 1.04929 0.01030 2.10032 -2.09017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.001493 0.000388 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.690172e-08 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 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 14 14 15 15 15 16 16 16 17 17 18 20 20 21 21 21 22 23 13 17 13 18 19 17 18 19 19 20 21 8 9 10 11 9 12 24 13 25 26 27 28 29 30 31 14 32 15 16 33 34 35 36 37 38 39 40 20 41 42 22 43 44 23 45 1.3553 1.4367 1.2119 1.2054 1.2106 1.4322 1.386 1.4159 1.3681 1.4515 1.4539 1.5014 1.5353 1.5196 1.5176 1.5442 1.4922 1.0887 1.4787 1.0833 1.0944 1.095 1.093 1.087 1.095 1.0941 1.3375 1.0878 1.5061 1.505 1.0918 1.0939 1.0967 1.0901 1.0963 1.0956 1.0895 1.0884 1.5254 1.0944 1.0945 1.4643 1.0927 1.0963 1.201 1.0631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 17 17 18 19 19 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 26 26 27 7 7 7 29 29 30 8 8 14 1 1 2 12 12 15 14 14 14 33 33 34 14 14 14 36 36 37 1 1 1 5 5 39 3 3 5 4 4 5 6 6 6 18 18 41 6 6 6 22 22 43 1 5 5 5 6 6 6 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 17 18 19 19 20 21 21 10 11 10 11 11 12 24 12 24 24 13 25 13 25 25 26 27 28 27 28 28 29 30 31 30 31 31 14 32 32 2 9 9 15 16 16 33 34 35 34 35 35 36 37 38 37 38 38 5 39 40 39 40 40 5 20 20 5 6 6 18 41 42 41 42 42 22 43 44 43 44 44 115.9568 124.3403 122.5893 112.2394 112.4417 122.7848 124.2855 117.87 119.8815 114.895 120.7188 113.0475 122.614 114.4835 124.8173 110.7807 113.5639 126.135 114.7753 125.385 115.1457 109.0825 110.7808 110.186 111.8515 107.9475 108.0527 107.8856 112.8683 109.4041 110.3577 108.4574 107.899 107.7015 126.0547 115.5484 118.3442 122.1343 114.1531 123.7101 121.4974 123.614 114.8781 112.3638 110.3936 110.6361 108.5758 108.1402 106.523 112.9156 110.5908 109.5203 108.2202 108.5677 106.8208 106.649 109.8849 110.2496 109.4089 109.4845 111.0594 126.6632 127.515 105.8217 125.3304 128.2479 106.4155 102.9292 112.2256 112.6349 109.9475 110.2108 108.7774 112.7012 106.759 109.7381 110.5033 109.5376 107.4392 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A80 A81 A82 21 22 21 22 23 22 23 45 23 1 7 1 -1 -1 -2 179.8282 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.9543 178.4686 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 17 17 13 13 13 18 18 18 19 19 19 17 17 19 19 17 17 18 18 20 20 21 21 19 19 19 21 21 21 19 19 19 20 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 24 24 7 7 9 9 24 24 7 7 8 8 25 25 8 8 32 32 12 12 12 16 16 16 12 12 12 15 15 15 3 3 3 5 5 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 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 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 2 9 5 39 40 1 39 40 1 39 40 3 20 3 20 4 6 4 6 4 5 4 5 18 41 42 18 41 42 22 43 44 22 43 44 12 24 12 24 13 25 13 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 13 25 13 25 14 32 14 32 14 32 1 2 1 2 1 2 15 16 15 16 33 34 35 33 34 35 36 37 38 36 37 38 6 41 42 6 41 0.6691 -178.7838 169.3333 -72.1769 50.5562 81.2788 -37.5222 -159.4459 -87.4639 153.7352 31.8114 7.5088 -172.6074 177.273 -2.8432 -6.7899 174.0533 -176.761 4.0821 177.2173 -3.6586 4.9236 -175.9522 1.9547 -116.205 120.6248 174.1126 55.9529 -67.2174 114.9149 -6.5847 -122.7252 -56.4579 -177.9575 65.902 140.7526 -3.6259 -3.7963 -148.1749 -137.4807 4.0397 3.5786 145.099 153.2178 -87.3974 32.6012 84.1308 -156.4844 -36.4858 -59.911 59.4738 179.4724 -32.9349 87.9196 -153.7507 39.2127 160.0672 -81.6031 -179.0719 -58.2174 60.1123 -3.1605 -144.0918 138.5363 -2.3949 144.9282 -37.7725 70.3849 -112.3157 -70.4012 106.8981 -42.7592 137.7977 31.0896 -148.3535 173.9544 -5.4887 176.4533 -4.7889 -0.7781 177.9796 4.7775 126.1406 -116.1993 -174.0822 -52.7191 64.9411 2.5604 123.9896 -118.5479 -178.6071 -57.178 60.2845 -179.5494 -59.8017 60.1 0.5681 120.3158 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0532301158 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1928999999998 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2.762714 1.095027 3.371074 4.225237 4.651585 5.431095 5.729896 5.169821 5.190971 6.171683 5.995260 7.508918 7.242840 7.233072 3.825374 4.345248 3.123074 2.563974 3.766140 1.770393 0.000000 3.360213 4.280083 4.261675 6.620081 4.936963 6.550763 2.157589 3.484836 3.097478 2.791660 1.094053 4.084966 3.420690 5.227411 6.188645 5.987163 4.385619 4.800312 6.017343 5.970445 7.779146 7.832373 8.066628 4.327921 3.813060 2.609799 3.144662 3.796422 1.763368 1.767646 0.000000 3.429370 5.143642 5.140361 4.914822 4.527147 5.006324 2.876889 2.193226 3.405627 4.071549 2.851103 1.087810 3.953154 2.086553 2.661014 3.479448 4.607104 4.760610 4.646711 5.095724 5.642568 5.265317 5.249730 2.876153 4.332490 4.914859 4.082347 4.544459 2.497805 2.850229 3.928234 0.000000 4.415050 6.299250 5.567427 4.008805 4.463716 3.889590 5.077423 4.116761 5.174258 6.359370 4.952911 2.625086 5.263236 2.170632 1.091775 3.486025 5.073487 4.760151 3.885013 4.430165 3.954824 3.342980 3.282774 4.655319 6.078672 7.195299 6.403990 6.722750 4.249637 4.996421 5.945580 2.336914 0.000000 4.143987 5.768407 5.587281 2.560333 3.846573 3.196760 5.659673 4.568473 5.261409 7.052743 5.707350 3.227852 4.975487 2.147850 1.093913 2.751772 4.439040 4.554949 2.873993 4.239207 3.169219 3.162527 3.643017 5.113693 6.073780 7.821299 7.345542 7.291299 4.893596 6.054236 6.590197 3.469476 1.774691 0.000000 5.175408 6.622362 6.960346 4.228416 5.415592 4.861521 5.800395 4.502603 5.583443 6.976057 6.090058 3.178527 5.739549 2.153029 1.096746 2.847836 5.815737 6.048865 4.595891 5.756758 4.674948 4.248896 4.277780 4.715619 6.275019 7.906002 7.105625 7.070872 5.507856 6.234290 7.108614 3.387594 1.772125 1.755538 0.000000 3.414480 3.533600 6.634414 4.227437 4.928320 5.906702 3.914218 2.630601 2.828881 4.926900 4.905355 2.672584 3.020693 2.175106 3.491068 1.090108 4.297266 6.017486 4.810810 6.631784 6.518070 6.806545 7.268759 2.691636 3.045530 5.670152 5.583042 4.681336 4.662991 5.567650 5.644818 3.753467 4.328341 3.773007 3.832237 0.000000 4.625661 5.153173 7.435388 4.205183 5.548017 5.863219 5.263068 3.815048 4.449284 6.297347 6.089435 3.239469 4.600245 2.151172 2.787752 1.096304 5.317203 6.609136 4.975925 6.837535 6.072988 6.209258 6.583729 3.755815 4.760184 7.162525 6.755945 6.062892 5.706739 6.566689 6.969803 4.134745 3.814565 3.053544 2.658014 1.771314 0.000000 3.366065 3.990695 6.068604 2.645854 3.998157 4.569525 4.983927 3.799577 3.961074 6.256959 5.559815 3.197869 3.553897 2.137136 2.794286 1.095592 3.736856 5.201306 3.472418 5.558716 5.027462 5.509696 6.154042 4.173629 4.439527 6.940127 6.868818 6.216278 4.976227 6.237201 6.292931 4.084538 3.764938 2.561183 3.229447 1.774615 1.759930 0.000000 2.077465 2.786528 2.681952 3.873647 2.067616 4.278211 4.774728 5.021061 4.096970 6.042009 4.373027 5.001830 2.744544 5.162626 5.829753 5.273453 1.089452 2.671390 3.348856 4.096970 5.682706 6.520098 7.347351 5.998139 4.783244 6.007948 6.801535 6.568703 3.678586 5.349393 4.256894 5.330033 6.005185 5.489632 6.857697 5.179010 6.336748 4.778616 0.000000 2.081132 2.513037 3.918757 2.587865 2.067726 3.924976 5.047422 4.767124 3.992383 6.396756 5.064033 4.580922 2.595817 4.307846 4.955523 4.024998 1.088359 3.347023 2.634009 4.365522 5.097513 6.056596 6.974764 5.600239 4.581434 6.598900 7.201459 6.688115 4.334140 6.032668 5.265761 5.172413 5.426665 4.469594 5.856185 4.030539 4.995613 3.305140 1.795429 0.000000 4.581585 6.745516 2.813352 4.186583 3.066692 2.122825 6.366963 6.245482 6.534162 7.769331 5.375304 5.174886 5.926023 5.173683 4.613581 6.205899 4.361357 2.159555 3.075350 1.094402 2.883276 2.844386 3.312593 7.228725 7.597014 8.139547 7.922576 8.521894 4.337836 5.559708 5.814076 4.690684 4.025972 4.264903 5.552969 6.826655 6.960194 5.897235 4.767467 5.106811 0.000000 5.152234 7.040497 2.819048 4.236951 3.065706 2.127819 7.483774 7.413984 7.402769 8.917243 6.520952 6.462538 6.482894 6.311671 5.812551 7.054033 4.422825 2.162947 3.107508 1.094479 2.961302 3.583591 4.383923 8.433410 8.402930 9.160272 9.218525 9.647692 5.463722 6.893798 6.764071 6.172522 5.453126 5.195821 6.745975 7.641705 7.838271 6.496847 4.628823 5.021903 1.779529 0.000000 5.456238 7.089626 5.541447 2.462622 3.882035 2.055271 7.777640 6.960836 7.302613 9.273439 7.475980 5.700869 6.550709 4.786875 3.793144 5.120556 4.992194 4.346187 2.515094 3.425208 1.092714 2.111644 3.224192 7.673099 8.158536 9.867239 9.625783 9.645796 6.458833 7.890698 8.141002 5.776846 3.977636 2.769824 4.274462 6.060497 5.444400 4.437047 5.857596 4.941774 3.823526 3.886753 0.000000 6.239584 8.019759 5.283357 3.670757 4.244792 2.095777 8.636667 8.057204 8.323871 10.141741 8.045329 6.811973 7.481495 6.129886 5.141377 6.653732 5.587315 4.207200 3.201503 2.910628 1.096264 2.102287 3.199217 8.887445 9.259042 10.630725 10.440829 10.662181 6.971221 8.395309 8.583095 6.683332 5.019247 4.242442 5.724332 7.528185 7.092115 5.984232 6.224163 5.734880 3.322068 2.888856 1.764604 0.000000 7.207116 9.334437 6.710851 5.901597 6.227002 4.487168 8.194185 7.528686 8.490143 9.451792 7.585284 6.075084 8.353083 5.705899 4.363319 6.864071 7.397975 5.916208 5.446482 4.723017 3.728206 2.264042 1.063144 8.136422 9.482824 10.178818 9.313867 10.000410 6.755479 7.391832 8.416241 5.458257 3.575052 4.301483 4.562529 7.803072 7.060322 6.843226 8.160215 7.850730 4.000395 5.230908 4.245484 4.219988 0.000000 C17H22N2O4 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 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0551,-.9825,-.4743;-2.5716,-1.5823,-2.0212;.9914,-2.9283,1.4081;1.8773,.006,-2.0126;1.1572,-1.6148,-.4936;3.0818,-.5565,-.1099;-3.3953,.2348,1.1042;-2.7819,1.3476,.3044;-3.2016,.0427,-.4067;-4.8398,.3924,1.549;-2.5483,-.5374,2.0988;-1.3721,1.7959,.4997;-2.2789,-.9154,-1.0526;-.5445,2.2303,-.457;.8376,2.7335,-.133;-.8926,2.234,-1.9212;-.118,-1.8822,-1.088;1.5688,-2.1144,.7319;2.0385,-.6251,-.9921;2.8946,-1.4249,1.0381;4.1572,.4137,-.2362;4.1868,1.3719,.8707;4.2126,2.1357,1.7971;-3.4665,2.1581,.06;-4.1101,.1096,-.993;-5.3138,-.585,1.6822;-4.8847,.9224,2.5061;-5.4293,.9588,.8236;-1.512,-.6345,1.7853;-2.571,-.0287,3.0682;-2.9521,-1.5441,2.2418;-1.0196,1.8008,1.5288;1.0849,2.6172,.924;1.5862,2.2007,-.7267;.9328,3.7952,-.3912;-1.9072,1.8869,-2.1172;-.7883,3.2419,-2.3397;-.1925,1.5907,-2.4656;-.4045,-2.9129,-.8819;-.0651,-1.6978,-2.1593;2.8157,-.8628,1.9738;3.6924,-2.1673,1.1392;4.0047,.9312,-1.1864;5.1202,-.1067,-.2964;4.2323,2.8245,2.6067; 0.3893405 0.1877221 0.1682056 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= 659 659 659 659 659 MxSgAt= 45 MxSgA2= 45. 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= 638 RedAO= T EigKep= 1.35D-06 NBF= 638 NBsUse= 638 1.00D-06 EigRej= -1.00D+00 NBFU= 638 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= 660 658 658 658 660 MxSgAt= 45 MxSgA2= 45. 1 1.29410838e+00 7.45539639e-01 1.09722837e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 8 7 7 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 1 1 1 -0.004762421 -0.008671807 0.009000478 0.002449048 0.011790088 -0.010571360 0.007488286 0.008743593 0.009109641 0.001963496 -0.006577831 -0.013265203 0.004053910 0.003605027 -0.001100052 -0.004134966 0.000146942 -0.000239808 0.001884377 0.000577384 0.006242607 -0.000133420 -0.008675424 0.000234158 0.002522163 0.005391167 -0.007453636 0.004059259 -0.000007638 0.000606521 -0.003119525 0.001285974 0.002760436 0.000184758 -0.001362077 0.002738381 0.009647573 -0.006550617 0.002957413 -0.000724039 -0.000952842 -0.000363792 -0.003281429 -0.000845716 0.001203693 0.001506078 0.001315987 -0.003311261 -0.004727960 0.010175985 -0.006980391 -0.004459176 -0.002452959 0.000554837 -0.002354328 -0.000816962 0.000393944 -0.002272064 0.001572724 0.008003600 -0.005931856 -0.005270208 -0.001378521 -0.001181776 -0.000998704 -0.000449579 0.000909952 -0.003086725 0.002536299 0.000311857 -0.000259852 -0.000465487 -0.001011428 0.001071258 -0.000560731 0.000287120 0.002211381 0.000595839 -0.000227950 -0.001337392 0.001871452 0.000803858 -0.000621667 -0.001466597 -0.001177375 0.000304411 -0.002373663 0.000533729 -0.001336133 0.001680689 0.000568964 0.001964000 0.000082250 -0.000160897 0.000322772 0.001019626 -0.000262527 -0.000004119 0.001784790 -0.001583226 0.001698372 -0.001357302 0.000315503 -0.002117968 -0.001234357 0.001253130 0.000993054 0.000316998 -0.000300109 -0.002125896 -0.000855299 -0.001777428 0.001111508 -0.000681021 0.001642044 -0.000575548 0.001525013 0.000840644 -0.001667168 -0.000271741 0.000800158 -0.000641528 0.000324725 -0.000309894 0.001116094 0.000003680 0.001294259 0.000226404 -0.001526881 -0.001338449 0.000957072 0.000610809 -0.000087924 0.000375581 -0.000251196 0.013265203 0.003647542 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1071.75011280844 -1071.75011883195 -0.000006023518 -1071.75011882056 0.000000011391 -1071.75011888130 -0.000000060735 -1071.75011889145 -0.000000010152 -1071.75011889222 -0.000000000773 -1071.75011889222 -0.000000000003 -1071.75011889213 0.000000000090 -1071.75011889232 -0.000000000190 -1071.75011889 9 1.067353776550e+03 -6.613943633689e+03 2.417435353940e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414691044 LenY= 1414253462 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) PT181377.400S Mon Oct 7 19:06:28 2024 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 O O O O N N 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 H H H 0.041860 -0.244813 -0.291590 -0.319387 0.062318 0.081542 0.029703 0.109244 -0.264520 -0.214001 -0.607327 -0.640636 0.016987 0.819244 -0.659607 -0.749092 -0.021043 0.048441 -0.226845 -0.190233 -0.616044 1.494408 -1.268157 0.162469 0.168320 0.151668 0.149165 0.134249 0.147303 0.139862 0.155776 0.116407 0.131298 0.154465 0.142573 0.150631 0.144610 0.174284 0.212083 0.205241 0.210910 0.190266 0.219312 0.190241 0.158419 -0.00000 -19.17310 -19.13309 -19.12385 -19.10903 -14.38702 -14.38019 -10.33255 -10.31508 -10.30464 -10.28144 -10.26397 -10.25028 -10.20126 -10.20095 -10.19231 -10.19136 -10.19029 -10.17522 -10.16796 -10.16070 -10.16001 -10.15850 -10.15496 -1.12140 -1.10228 -1.07751 -1.02673 -1.00770 -0.95546 -0.88674 -0.82568 -0.80703 -0.77649 -0.75732 -0.74043 -0.72706 -0.70252 -0.69348 -0.68858 -0.65589 -0.64782 -0.60481 -0.58848 -0.56867 -0.56253 -0.54740 -0.53439 -0.52262 -0.51582 -0.50044 -0.49098 -0.48749 -0.48456 -0.47636 -0.47309 -0.46458 -0.45494 -0.45109 -0.44746 -0.44430 -0.44072 -0.42664 -0.42022 -0.41494 -0.41313 -0.40732 -0.39154 -0.38704 -0.38316 -0.38143 -0.36829 -0.36240 -0.35080 -0.33468 -0.32428 -0.31782 -0.31646 -0.31219 -0.30446 -0.30276 -0.29570 -0.29150 -0.28433 -0.26943 -0.23371 -0.03722 -0.01599 -0.01148 -0.00813 -0.00068 0.00327 0.00852 0.01344 0.01576 0.01967 0.02260 0.02386 0.02696 0.03388 0.04028 0.04099 0.04473 0.04545 0.04616 0.05517 0.05924 0.06032 0.06667 0.06788 0.07248 0.07607 0.07816 0.08196 0.08839 0.09211 0.09685 0.09882 0.10129 0.10543 0.10881 0.11066 0.11297 0.11788 0.12289 0.12434 0.12676 0.12987 0.13134 0.13417 0.13789 0.14092 0.14588 0.14776 0.14992 0.15152 0.15363 0.15548 0.16193 0.16246 0.16552 0.16737 0.17163 0.17263 0.17554 0.17778 0.18192 0.18394 0.18443 0.18957 0.19089 0.19503 0.19919 0.20018 0.20278 0.20512 0.20680 0.21112 0.21365 0.21424 0.21723 0.21954 0.22415 0.22614 0.22941 0.23059 0.23614 0.23860 0.24247 0.24317 0.24458 0.24948 0.24958 0.25367 0.25476 0.25846 0.26086 0.26188 0.26719 0.26881 0.27120 0.27534 0.27684 0.28085 0.28511 0.29093 0.29342 0.29758 0.29946 0.30139 0.30536 0.31105 0.31286 0.31763 0.32012 0.32128 0.32978 0.33112 0.33361 0.33842 0.34367 0.34593 0.34999 0.35194 0.35716 0.36308 0.36472 0.37006 0.37140 0.37419 0.38007 0.38520 0.39458 0.39801 0.40002 0.40112 0.40963 0.41257 0.41587 0.41771 0.42707 0.44071 0.44611 0.44900 0.45877 0.46333 0.46632 0.47450 0.48172 0.49163 0.49724 0.50351 0.50725 0.51527 0.51867 0.52723 0.53671 0.53944 0.54729 0.55686 0.56149 0.56827 0.57003 0.57975 0.59037 0.59068 0.59800 0.60170 0.60469 0.60749 0.61875 0.62496 0.62732 0.63306 0.63805 0.64838 0.64997 0.65292 0.65688 0.66318 0.66603 0.66892 0.67422 0.67617 0.68297 0.68893 0.69073 0.69339 0.69512 0.70260 0.70785 0.71114 0.71597 0.71989 0.72191 0.72623 0.73013 0.73395 0.74324 0.74778 0.75287 0.75488 0.76042 0.76532 0.76958 0.77267 0.78241 0.78992 0.79275 0.79532 0.80886 0.81577 0.81914 0.82697 0.83453 0.83945 0.85070 0.85713 0.87169 0.87760 0.88610 0.89604 0.90449 0.91004 0.92816 0.93362 0.94415 0.95277 0.96870 0.97457 0.98673 0.98884 1.00236 1.01078 1.02420 1.03741 1.04330 1.05585 1.06316 1.07908 1.08357 1.09267 1.10582 1.10823 1.12257 1.12979 1.13415 1.14857 1.16102 1.16650 1.17313 1.17856 1.19091 1.20071 1.21530 1.21839 1.22441 1.23009 1.23636 1.25716 1.25999 1.26332 1.26504 1.27334 1.28081 1.29160 1.29949 1.31947 1.32241 1.33624 1.33842 1.35668 1.36676 1.37306 1.38002 1.39122 1.40399 1.41497 1.41718 1.43071 1.44662 1.45325 1.45706 1.46490 1.46872 1.47671 1.48287 1.48474 1.49502 1.50775 1.51376 1.51987 1.52665 1.53843 1.54869 1.55482 1.55879 1.56713 1.57263 1.58007 1.58521 1.59049 1.59419 1.60532 1.60908 1.61614 1.62183 1.62885 1.63512 1.64066 1.64716 1.65411 1.65530 1.65842 1.66926 1.67119 1.68184 1.68848 1.69409 1.70480 1.71196 1.71725 1.72245 1.72679 1.73822 1.74128 1.75156 1.76068 1.78043 1.78709 1.78874 1.79466 1.80551 1.80760 1.81790 1.83058 1.83204 1.84675 1.85482 1.86097 1.87044 1.87230 1.88034 1.90114 1.90417 1.91547 1.92913 1.93380 1.94433 1.95228 1.95910 1.96702 1.97991 1.98380 1.99117 2.00418 2.01466 2.02601 2.05043 2.05607 2.06503 2.07559 2.08793 2.09742 2.11344 2.12048 2.12539 2.14010 2.14519 2.15855 2.16911 2.18326 2.19126 2.19506 2.20271 2.22035 2.23371 2.24972 2.25517 2.26162 2.31290 2.32850 2.33345 2.35251 2.38873 2.39969 2.40863 2.41729 2.43709 2.44590 2.45077 2.47134 2.47950 2.48664 2.48700 2.49651 2.50449 2.51051 2.51889 2.51916 2.52650 2.52956 2.54047 2.54935 2.55787 2.56249 2.56974 2.57773 2.58281 2.60051 2.61238 2.62204 2.62456 2.63385 2.64195 2.64490 2.65331 2.65757 2.67734 2.68314 2.68954 2.69784 2.70404 2.71718 2.72581 2.74536 2.75213 2.75943 2.76607 2.78291 2.78429 2.80269 2.81488 2.82543 2.82998 2.84494 2.84910 2.86660 2.87247 2.87958 2.89127 2.89980 2.90417 2.91043 2.91638 2.92314 2.93255 2.93369 2.94204 2.95415 2.95881 2.96681 2.98708 2.99207 3.00901 3.01327 3.01808 3.02424 3.03479 3.05439 3.07199 3.10630 3.11502 3.13105 3.15007 3.16028 3.18018 3.19531 3.22530 3.23620 3.24436 3.26219 3.27989 3.33511 3.34143 3.35443 3.36458 3.37510 3.38388 3.42512 3.48414 3.49076 3.50391 3.53914 3.54669 3.55099 3.58734 3.59292 3.60672 3.63719 3.68790 3.72513 3.73660 3.74366 3.75616 3.78753 3.79169 3.81268 3.81804 3.84195 3.84571 3.85007 3.85567 3.85906 3.87407 3.88873 3.94697 3.94986 3.99089 4.06940 4.08356 4.09796 4.12678 4.14994 4.21350 4.27457 4.30741 4.33570 4.57529 4.62154 4.68916 4.90480 4.95463 5.07670 5.08372 5.11719 5.12809 5.13492 5.23383 5.24437 5.34276 5.46043 5.66885 5.76713 5.85888 5.89371 23.55634 23.73052 23.81345 23.83886 23.85412 23.86204 23.87498 23.88981 23.90302 23.91880 23.95367 23.97032 23.99240 24.00351 24.00890 24.28853 25.12105 35.48965 35.58655 49.95069 50.01027 50.04220 50.06815 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 O O O O N N 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 H H H 0.038696 -0.236982 -0.292769 -0.309962 0.090961 0.062765 0.031678 0.083617 -0.223687 -0.232746 -0.580923 -0.611075 -0.037692 0.841307 -0.685673 -0.796513 -0.021366 0.022968 -0.263957 -0.171124 -0.570360 1.521350 -1.277662 0.163135 0.168483 0.151034 0.149533 0.134921 0.148874 0.141659 0.150614 0.117772 0.135492 0.139103 0.144202 0.151468 0.143640 0.186155 0.215880 0.201534 0.216197 0.191308 0.218710 0.191644 0.157788 -0.00000 1.35802008e+00 7.89606031e-01 1.04363535e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4517 2.0070 2.6527 4.7936 -121.2710 -142.6837 -145.1903 -7.0358 -2.2479 4.1702 15.1107 -6.3021 -8.8086 -7.0358 -2.2479 4.1702 42.8881 3.7862 22.2599 19.5648 -3.6865 27.6276 17.6083 22.6827 -13.0221 28.2300 -5844.2556 -2349.9258 -1513.5324 -146.0497 -56.6620 34.6877 80.7534 19.4600 39.9035 -1371.1527 -1277.9641 -627.4383 -20.8143 16.9132 17.7878 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1071.7501189 2.898E-9 6.829E-6 12.2491333,-4.9007331,-7.3484002,-3.6886694,0.9954808,-2.5826262 C01 [X(C17H22N2O4)] -1.2378176 -1.0597749 0.9495028 -0.000008502 -0.000015079 0.000009390 0.000001463 0.000009449 -0.000013795 -0.000003159 -0.000004566 -0.000009013 -0.000000256 -0.000005939 0.000003294 -0.000018191 0.000002265 -0.000024341 -0.000002073 0.000003635 0.000004904 -0.000006796 -0.000005220 0.000017746 0.000007941 -0.000005559 -0.000005812 0.000000863 0.000000055 -0.000014026 0.000009254 0.000001145 -0.000002252 -0.000006002 0.000003239 0.000000401 -0.000007253 0.000004227 -0.000007239 0.000016436 -0.000005820 0.000023938 0.000007984 0.000004028 0.000003642 -0.000008569 -0.000003126 -0.000002183 0.000001556 0.000000136 -0.000003406 0.000004535 0.000018779 -0.000002326 0.000002252 -0.000007917 0.000029310 0.000009228 0.000014001 -0.000003442 0.000010318 -0.000003230 0.000009695 -0.000007286 -0.000012666 -0.000004093 0.000000187 0.000003739 -0.000003119 0.000000079 -0.000001566 0.000001031 -0.000000167 0.000000880 0.000003229 -0.000003993 0.000006690 -0.000005067 -0.000002142 0.000000391 -0.000000854 -0.000001584 0.000002414 -0.000000944 -0.000003004 0.000001458 0.000000672 -0.000000553 0.000000870 -0.000002262 0.000002005 0.000002038 -0.000001747 -0.000001128 0.000000535 -0.000002574 0.000003305 -0.000000118 0.000000388 0.000001007 0.000000595 0.000001057 -0.000000805 -0.000000662 -0.000001331 0.000003423 0.000000837 0.000003133 0.000000680 -0.000000182 0.000001696 -0.000000002 0.000001268 0.000001101 -0.000001678 0.000000199 0.000001832 -0.000001396 -0.000002399 -0.000004349 -0.000002742 -0.000008358 0.000002401 -0.000001321 0.000000713 -0.000003525 -0.000000146 0.000001599 -0.000003785 0.000005001 -0.000000922 0.000003372 -0.000000145 -0.000000871 -0.000000963 0.000001374 -0.000000986 0.000000218 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9869,1.1094,-.3547;2.3883,2.0642,-1.8302;-1.1996,2.5633,1.7954;-1.867,.0174,-1.9688;-1.2793,1.4964,-.26;-3.0704,.1959,.008;3.4853,-.042,1.0174;2.9702,-1.1017,.0869;3.2304,.3218,-.4522;4.9501,-.0989,1.4176;2.5898,.4992,2.1166;1.6214,-1.721,.2411;2.1944,1.2501,-.9537;.8177,-2.1149,-.7529;-.4942,-2.8019,-.4787;1.1234,-1.8918,-2.2095;-.0563,1.9744,-.8317;-1.7068,1.786,1.0262;-2.0651,.4901,-.872;-2.9437,.9237,1.2574;-4.0409,-.8602,-.2299;-3.9387,-1.951,.7417;-3.8582,-2.8264,1.5599;3.7292,-1.7952,-.2715;4.1242,.4296,-1.0548;5.3223,.8984,1.6715;5.0772,-.7403,2.2959;5.5756,-.4999,.6158;1.5407,.5236,1.833;2.6929,-.125,3.0103;2.8893,1.5167,2.3851;1.3002,-1.8969,1.2654;-.7227,-2.8506,.5878;-1.3109,-2.2808,-.9867;-.4843,-3.8254,-.8729;2.09,-1.4148,-2.3722;1.114,-2.8424,-2.7555;.3446,-1.2628,-2.6548;.1258,2.9947,-.4959;-.1194,1.9254,-1.9171;-2.7801,.2572,2.11;-3.812,1.5563,1.4664;-3.8614,-1.2311,-1.2419;-5.0546,-.4434,-.2078;-3.7828,-3.6121,2.2721; Gaussian 16 GINC-HAMILTON37 APULGAR Optimization Imiprothrin_RS CONF43 gas EM64L-G16RevC.01 129 C1[X(C17H22N2O4)] 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 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9869,1.1094,-.3547;2.3883,2.0642,-1.8302;-1.1996,2.5633,1.7954;-1.867,.0174,-1.9688;-1.2793,1.4964,-.26;-3.0704,.1959,.008;3.4853,-.042,1.0174;2.9703,-1.1017,.0869;3.2304,.3218,-.4522;4.9501,-.0989,1.4176;2.5898,.4992,2.1166;1.6214,-1.721,.2411;2.1944,1.2501,-.9537;.8177,-2.1149,-.7529;-.4942,-2.802,-.4787;1.1234,-1.8918,-2.2096;-.0563,1.9744,-.8317;-1.7068,1.786,1.0262;-2.0651,.4901,-.872;-2.9437,.9237,1.2574;-4.0409,-.8602,-.2299;-3.9387,-1.951,.7417;-3.8582,-2.8264,1.5599;3.7292,-1.7952,-.2715;4.1242,.4296,-1.0548;5.3223,.8984,1.6715;5.0772,-.7403,2.2959;5.5756,-.4999,.6158;1.5407,.5236,1.833;2.6929,-.125,3.0103;2.8893,1.5167,2.3851;1.3002,-1.8969,1.2654;-.7227,-2.8506,.5878;-1.3109,-2.2808,-.9867;-.4843,-3.8254,-.8729;2.09,-1.4148,-2.3722;1.114,-2.8424,-2.7555;.3446,-1.2628,-2.6548;.1258,2.9947,-.4959;-.1194,1.9254,-1.9171;-2.7801,.2572,2.11;-3.812,1.5563,1.4664;-3.8614,-1.2311,-1.2419;-5.0546,-.4434,-.2078;-3.7828,-3.6121,2.2721; Optimization Imiprothrin_RS CONF43 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 16 16 16 16 14 14 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 14 14 15 15 15 16 16 16 17 17 18 20 20 21 21 21 22 23 13 17 13 18 19 17 18 19 19 20 21 8 9 10 11 9 12 24 13 25 26 27 28 29 30 31 14 32 15 16 33 34 35 36 37 38 39 40 20 41 42 22 43 44 23 45 1.3553 1.4367 1.2119 1.2054 1.2106 1.4322 1.386 1.4159 1.3681 1.4515 1.4539 1.5014 1.5353 1.5196 1.5176 1.5442 1.4922 1.0887 1.4787 1.0833 1.0944 1.095 1.093 1.087 1.095 1.0941 1.3375 1.0878 1.5061 1.505 1.0918 1.0939 1.0967 1.0901 1.0963 1.0956 1.0895 1.0884 1.5254 1.0944 1.0945 1.4643 1.0927 1.0963 1.201 1.0631 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 17 17 18 19 19 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 26 26 27 7 7 7 29 29 30 8 8 14 1 1 2 12 12 15 14 14 14 33 33 34 14 14 14 36 36 37 1 1 1 5 5 39 3 3 5 4 4 5 6 6 6 18 18 41 6 6 6 22 22 43 1 5 5 5 6 6 6 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 17 18 19 19 20 21 21 10 11 10 11 11 12 24 12 24 24 13 25 13 25 25 26 27 28 27 28 28 29 30 31 30 31 31 14 32 32 2 9 9 15 16 16 33 34 35 34 35 35 36 37 38 37 38 38 5 39 40 39 40 40 5 20 20 5 6 6 18 41 42 41 42 42 22 43 44 43 44 44 115.9568 124.3403 122.5893 112.2394 112.4417 122.7848 124.2855 117.87 119.8815 114.895 120.7188 113.0475 122.614 114.4835 124.8173 110.7807 113.5639 126.135 114.7753 125.385 115.1457 109.0825 110.7808 110.186 111.8515 107.9475 108.0527 107.8856 112.8683 109.4041 110.3577 108.4574 107.899 107.7015 126.0547 115.5484 118.3442 122.1343 114.1531 123.7101 121.4974 123.614 114.8781 112.3638 110.3936 110.6361 108.5758 108.1402 106.523 112.9156 110.5908 109.5203 108.2202 108.5677 106.8208 106.649 109.8849 110.2496 109.4089 109.4845 111.0594 126.6632 127.515 105.8217 125.3304 128.2479 106.4155 102.9292 112.2256 112.6349 109.9475 110.2108 108.7774 112.7012 106.759 109.7381 110.5033 109.5376 107.4392 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A80 A81 A82 A83 21 22 21 22 22 23 22 23 23 45 23 45 1 7 1 7 -1 -1 -2 -2 179.8282 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9543 178.4686 180.9262 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 17 17 13 13 13 18 18 18 19 19 19 17 17 19 19 17 17 18 18 20 20 21 21 19 19 19 21 21 21 19 19 19 20 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 24 24 7 7 9 9 24 24 7 7 8 8 25 25 8 8 32 32 12 12 12 16 16 16 12 12 12 15 15 15 3 3 3 5 5 5 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 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 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 2 9 5 39 40 1 39 40 1 39 40 3 20 3 20 4 6 4 6 4 5 4 5 18 41 42 18 41 42 22 43 44 22 43 44 12 24 12 24 13 25 13 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 13 25 13 25 14 32 14 32 14 32 1 2 1 2 1 2 15 16 15 16 33 34 35 33 34 35 36 37 38 36 37 38 6 41 42 6 41 42 0.6691 -178.7838 169.3333 -72.1769 50.5562 81.2788 -37.5222 -159.4459 -87.4639 153.7352 31.8114 7.5088 -172.6074 177.273 -2.8432 -6.7899 174.0533 -176.761 4.0821 177.2173 -3.6586 4.9236 -175.9522 1.9547 -116.205 120.6248 174.1126 55.9529 -67.2174 114.9149 -6.5847 -122.7252 -56.4579 -177.9575 65.902 140.7526 -3.6259 -3.7963 -148.1749 -137.4807 4.0397 3.5786 145.099 153.2178 -87.3974 32.6012 84.1308 -156.4844 -36.4858 -59.911 59.4738 179.4724 -32.9349 87.9196 -153.7507 39.2127 160.0672 -81.6031 -179.0719 -58.2174 60.1123 -3.1605 -144.0918 138.5363 -2.3949 144.9282 -37.7725 70.3849 -112.3157 -70.4012 106.8981 -42.7592 137.7977 31.0896 -148.3535 173.9544 -5.4887 176.4533 -4.7889 -0.7781 177.9796 4.7775 126.1406 -116.1993 -174.0822 -52.7191 64.9411 2.5604 123.9896 -118.5479 -178.6071 -57.178 60.2845 -179.5494 -59.8017 60.1 0.5681 120.3158 -119.7824 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00076 0.00159 0.00175 0.00183 0.00246 0.00273 0.00292 0.00328 0.00454 0.00532 0.00612 0.00959 0.01548 0.01679 0.01970 0.02068 0.02096 0.02259 0.02606 0.02847 0.03271 0.03487 0.03722 0.04186 0.04410 0.04506 0.04543 0.04599 0.04701 0.04764 0.05081 0.05269 0.05374 0.05591 0.05623 0.05819 0.05879 0.05953 0.06093 0.06285 0.06524 0.06800 0.07415 0.07625 0.08341 0.09012 0.09323 0.09354 0.10065 0.10496 0.11957 0.12099 0.12200 0.12451 0.12545 0.13803 0.13818 0.13876 0.14224 0.14307 0.14463 0.14661 0.14852 0.14916 0.15300 0.15621 0.16269 0.16562 0.17101 0.17718 0.18134 0.18959 0.19883 0.20521 0.21013 0.21470 0.21900 0.22345 0.23081 0.23825 0.24363 0.24999 0.25493 0.26329 0.26642 0.28097 0.29155 0.29803 0.31461 0.31514 0.31854 0.31993 0.32061 0.32429 0.32550 0.32578 0.32653 0.32724 0.32884 0.33076 0.33182 0.33443 0.33554 0.33567 0.33861 0.33978 0.34061 0.34079 0.34224 0.34347 0.34466 0.34710 0.34985 0.35303 0.35428 0.36099 0.37129 0.37782 0.39166 0.39798 0.41094 0.42871 0.45395 0.61708 0.82806 0.83398 0.86079 0.89493 1.09546 Angle between quadratic step and forces= 73.49 degrees. 1 2 0.00109140 0.00000072 0.00000021 0.00000005 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 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 A83 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 2.56109 2.71502 2.29013 2.27796 2.28771 2.70643 2.61915 2.67563 2.58525 2.74298 2.74753 2.83718 2.90132 2.87156 2.86782 2.91811 2.81992 2.05738 2.79431 2.04714 2.06815 2.06922 2.06551 2.05410 2.06930 2.06746 2.52748 2.05566 2.84614 2.84409 2.06315 2.06720 2.07255 2.06001 2.07171 2.07037 2.05877 2.05670 2.88262 2.06812 2.06826 2.76711 2.06493 2.07164 2.26950 2.00905 2.02383 2.17015 2.13959 1.95895 1.96248 2.14300 2.16919 2.05722 2.09233 2.00530 2.10694 1.97305 2.14002 1.99811 2.17847 1.93349 1.98206 2.20147 2.00321 2.18838 2.00967 1.90385 1.93349 1.92311 1.95218 1.88404 1.88588 1.88296 1.96992 1.90946 1.92610 1.89294 1.88319 1.87975 2.20007 2.01670 2.06550 2.13165 1.99235 2.15915 2.12053 2.15747 2.00500 1.96112 1.92673 1.93096 1.89500 1.88740 1.85918 1.97075 1.93017 1.91149 1.88880 1.89486 1.86437 1.86138 1.91785 1.92422 1.90955 1.91087 1.93835 2.21069 2.22556 1.84694 2.18743 2.23835 1.85730 1.79645 1.95871 1.96585 1.91895 1.92354 1.89852 1.96701 1.86330 1.91529 1.92865 1.91179 1.87517 3.13859 3.14080 3.11486 3.15776 0.01168 -3.12037 2.95542 -1.25972 0.88237 1.41858 -0.65489 -2.78286 -1.52653 2.68318 0.55521 0.13105 -3.01257 3.09400 -0.04962 -0.11851 3.03780 -3.08506 0.07125 3.09303 -0.06385 0.08593 -3.07095 0.03412 -2.02816 2.10530 3.03884 0.97656 -1.17316 2.00564 -0.11492 -2.14196 -0.98538 -3.10594 1.15021 2.45660 -0.06328 -0.06626 -2.58614 -2.39949 0.07051 0.06246 2.53245 2.67415 -1.52537 0.56900 1.46836 -2.73117 -0.63680 -1.04564 1.03801 3.13238 -0.57482 1.53449 -2.68346 0.68439 2.79370 -1.42424 -3.12539 -1.01609 1.04916 -0.05516 -2.51488 2.41792 -0.04180 2.52947 -0.65925 1.22845 -1.96028 -1.22873 1.86572 -0.74629 2.40502 0.54262 -2.58926 3.03608 -0.09580 3.07969 -0.08358 -0.01358 3.10633 0.08338 2.20157 -2.02806 -3.03831 -0.92012 1.13344 0.04469 2.16403 -2.06905 -3.11728 -0.99794 1.05216 -3.13373 -1.04374 1.04894 0.00992 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-0.00069 -0.00103 -0.00112 0.00059 0.00050 -0.00017 -0.00008 -0.00043 -0.00034 -0.00032 -0.00038 -0.00040 -0.00006 -0.00013 -0.00014 0.00122 0.00128 0.00125 0.00093 0.00100 0.00097 -0.00000 0.00013 -0.00020 -0.00007 0.00016 -0.00008 0.00007 -0.00017 -0.00018 -0.00018 -0.00017 -0.00013 -0.00014 -0.00013 0.00000 -0.00000 0.00000 0.00050 0.00053 0.00054 0.00044 0.00047 0.00048 0.00033 0.00036 0.00037 0.00024 -0.00002 0.00035 0.00009 -0.00052 -0.00057 -0.00054 -0.00058 -0.00066 -0.00070 -0.00058 -0.00052 -0.00067 -0.00061 -0.00038 -0.00032 -0.00003 0.00001 0.00001 0.00006 0.00067 0.00070 0.00072 0.00063 0.00066 0.00068 0.00021 0.00021 0.00018 0.00025 0.00025 0.00022 0.00054 0.00056 0.00060 0.00059 0.00061 0.00064 0.00001 0.00004 0.00002 -0.00002 0.00001 0.00003 0.00008 -0.00003 0.00000 0.00001 0.00004 0.00002 0.00006 0.00000 0.00000 -0.00004 0.00002 -0.00000 -0.00003 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 0.00001 0.00004 -0.00000 0.00000 0.00000 -0.00001 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-0.00043 -0.00034 -0.00032 -0.00038 -0.00040 -0.00006 -0.00013 -0.00014 0.00122 0.00128 0.00125 0.00093 0.00100 0.00097 -0.00000 0.00013 -0.00020 -0.00007 0.00016 -0.00008 0.00007 -0.00017 -0.00018 -0.00018 -0.00017 -0.00013 -0.00014 -0.00013 0.00000 -0.00000 0.00000 0.00050 0.00053 0.00054 0.00044 0.00047 0.00048 0.00033 0.00036 0.00037 0.00024 -0.00002 0.00035 0.00009 -0.00052 -0.00057 -0.00054 -0.00058 -0.00066 -0.00070 -0.00058 -0.00052 -0.00067 -0.00061 -0.00038 -0.00032 -0.00003 0.00001 0.00001 0.00006 0.00067 0.00070 0.00072 0.00063 0.00066 0.00068 0.00021 0.00021 0.00018 0.00025 0.00025 0.00022 0.00054 0.00056 0.00060 0.00059 0.00061 0.00064 2.56110 2.71505 2.29015 2.27794 2.28772 2.70645 2.61923 2.67560 2.58525 2.74299 2.74757 2.83720 2.90138 2.87156 2.86782 2.91808 2.81994 2.05738 2.79428 2.04714 2.06815 2.06921 2.06550 2.05409 2.06929 2.06746 2.52747 2.05567 2.84618 2.84409 2.06315 2.06720 2.07255 2.06000 2.07171 2.07037 2.05874 2.05670 2.88259 2.06809 2.06828 2.76707 2.06492 2.07165 2.26950 2.00905 2.02381 2.17002 2.13949 1.95890 1.96248 2.14295 2.16927 2.05724 2.09236 2.00527 2.10684 1.97310 2.13996 1.99808 2.17849 1.93353 1.98207 2.20125 2.00329 2.18843 2.00979 1.90384 1.93347 1.92310 1.95216 1.88405 1.88589 1.88298 1.96992 1.90946 1.92610 1.89296 1.88317 1.87976 2.20016 2.01661 2.06549 2.13162 1.99234 2.15918 2.12052 2.15749 2.00499 1.96111 1.92674 1.93093 1.89502 1.88739 1.85921 1.97074 1.93017 1.91147 1.88880 1.89491 1.86436 1.86125 1.91792 1.92421 1.90967 1.91078 1.93839 2.21065 2.22558 1.84695 2.18744 2.23832 1.85732 1.79644 1.95871 1.96583 1.91900 1.92349 1.89855 1.96697 1.86324 1.91536 1.92865 1.91180 1.87519 3.13861 3.14079 3.11485 3.15776 0.01153 -3.12046 2.95660 -1.25843 0.88374 1.41700 -0.65654 -2.78458 -1.52631 2.68334 0.55530 0.13206 -3.01161 3.09336 -0.05031 -0.11954 3.03669 -3.08447 0.07175 3.09286 -0.06393 0.08550 -3.07129 0.03380 -2.02854 2.10490 3.03877 0.97643 -1.17331 2.00686 -0.11364 -2.14070 -0.98444 -3.10495 1.15118 2.45659 -0.06316 -0.06645 -2.58621 -2.39933 0.07042 0.06253 2.53228 2.67398 -1.52555 0.56882 1.46823 -2.73131 -0.63693 -1.04564 1.03801 3.13239 -0.57432 1.53502 -2.68291 0.68483 2.79417 -1.42376 -3.12507 -1.01573 1.04952 -0.05493 -2.51490 2.41826 -0.04171 2.52895 -0.65982 1.22791 -1.96086 -1.22939 1.86502 -0.74687 2.40451 0.54195 -2.58986 3.03570 -0.09612 3.07966 -0.08357 -0.01357 3.10639 0.08405 2.20226 -2.02734 -3.03768 -0.91947 1.13412 0.04490 2.16423 -2.06888 -3.11703 -0.99770 1.05238 -3.13319 -1.04317 1.04954 0.01051 2.10052 -2.08995 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.004018 0.001091 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.584300e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 661 A 638 A 638 1004 661 85 85 2057.4585894901 45 45 45 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 -0.0542051835 0.000000 2.247812 0.000000 3.393737 5.125093 0.000000 3.455771 4.723962 4.593055 0.000000 2.300951 4.029758 2.317179 2.335111 0.000000 4.174645 6.055287 3.507047 2.321140 2.229595 0.000000 3.074152 3.707933 5.416743 6.129242 5.167185 6.637218 0.000000 3.002928 3.746600 5.808520 5.373703 4.992893 6.178951 1.501370 0.000000 2.379762 2.375765 5.449893 5.326907 4.664145 6.318857 1.535312 1.544199 0.000000 4.506441 4.668008 6.711873 7.612719 6.645665 8.148778 1.519563 2.587695 2.574964 0.000000 3.008074 4.250493 4.326969 6.065032 4.648860 6.047769 1.517583 2.612941 2.653422 2.533329 0.000000 2.961229 4.382531 5.359996 4.480427 4.360838 5.073655 2.626008 1.492236 2.691219 3.885327 3.063473 0.000000 1.355270 1.211884 4.560866 4.364053 3.550877 5.454779 2.687224 2.686174 1.478686 3.877688 3.185365 3.253217 0.000000 3.253158 4.592621 5.696364 3.637662 4.204950 4.586520 3.813979 2.522889 3.442178 5.084418 4.266994 1.337485 3.641227 0.000000 4.184203 5.815047 5.869844 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2.146237 3.094731 3.532373 2.762714 1.095027 3.371074 4.225237 4.651585 5.431095 5.729896 5.169821 5.190971 6.171683 5.995260 7.508918 7.242840 7.233072 3.825374 4.345248 3.123074 2.563974 3.766140 1.770393 0.000000 3.360213 4.280083 4.261675 6.620081 4.936963 6.550763 2.157589 3.484836 3.097478 2.791660 1.094053 4.084966 3.420690 5.227411 6.188645 5.987163 4.385619 4.800312 6.017343 5.970445 7.779146 7.832373 8.066628 4.327921 3.813060 2.609799 3.144662 3.796422 1.763368 1.767646 0.000000 3.429370 5.143642 5.140361 4.914822 4.527147 5.006324 2.876889 2.193226 3.405627 4.071549 2.851103 1.087810 3.953154 2.086553 2.661014 3.479448 4.607104 4.760610 4.646711 5.095724 5.642568 5.265317 5.249730 2.876153 4.332490 4.914859 4.082347 4.544459 2.497805 2.850229 3.928234 0.000000 4.415050 6.299250 5.567427 4.008805 4.463716 3.889590 5.077423 4.116761 5.174258 6.359370 4.952911 2.625086 5.263236 2.170632 1.091775 3.486025 5.073487 4.760151 3.885013 4.430165 3.954824 3.342980 3.282774 4.655319 6.078672 7.195299 6.403990 6.722750 4.249637 4.996421 5.945580 2.336914 0.000000 4.143987 5.768407 5.587281 2.560333 3.846573 3.196760 5.659673 4.568473 5.261409 7.052743 5.707350 3.227852 4.975487 2.147850 1.093913 2.751772 4.439040 4.554949 2.873993 4.239207 3.169219 3.162527 3.643017 5.113693 6.073780 7.821299 7.345542 7.291299 4.893596 6.054236 6.590197 3.469476 1.774691 0.000000 5.175408 6.622362 6.960346 4.228416 5.415592 4.861521 5.800395 4.502603 5.583443 6.976057 6.090058 3.178527 5.739549 2.153029 1.096746 2.847836 5.815737 6.048865 4.595891 5.756758 4.674948 4.248896 4.277780 4.715619 6.275019 7.906002 7.105625 7.070872 5.507856 6.234290 7.108614 3.387594 1.772125 1.755538 0.000000 3.414480 3.533600 6.634414 4.227437 4.928320 5.906702 3.914218 2.630601 2.828881 4.926900 4.905355 2.672584 3.020693 2.175106 3.491068 1.090108 4.297266 6.017486 4.810810 6.631784 6.518070 6.806545 7.268759 2.691636 3.045530 5.670152 5.583042 4.681336 4.662991 5.567650 5.644818 3.753467 4.328341 3.773007 3.832237 0.000000 4.625661 5.153173 7.435388 4.205183 5.548017 5.863219 5.263068 3.815048 4.449284 6.297347 6.089435 3.239469 4.600245 2.151172 2.787752 1.096304 5.317203 6.609136 4.975925 6.837535 6.072988 6.209258 6.583729 3.755815 4.760184 7.162525 6.755945 6.062892 5.706739 6.566689 6.969803 4.134745 3.814565 3.053544 2.658014 1.771314 0.000000 3.366065 3.990695 6.068604 2.645854 3.998157 4.569525 4.983927 3.799577 3.961074 6.256959 5.559815 3.197869 3.553897 2.137136 2.794286 1.095592 3.736856 5.201306 3.472418 5.558716 5.027462 5.509696 6.154042 4.173629 4.439527 6.940127 6.868818 6.216278 4.976227 6.237201 6.292931 4.084538 3.764938 2.561183 3.229447 1.774615 1.759930 0.000000 2.077465 2.786528 2.681952 3.873647 2.067616 4.278211 4.774728 5.021061 4.096970 6.042009 4.373027 5.001830 2.744544 5.162626 5.829753 5.273453 1.089452 2.671390 3.348856 4.096970 5.682706 6.520098 7.347351 5.998139 4.783244 6.007948 6.801535 6.568703 3.678586 5.349393 4.256894 5.330033 6.005185 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8.402930 9.160272 9.218525 9.647692 5.463722 6.893798 6.764071 6.172522 5.453126 5.195821 6.745975 7.641705 7.838271 6.496847 4.628823 5.021903 1.779529 0.000000 5.456238 7.089626 5.541447 2.462622 3.882035 2.055271 7.777640 6.960836 7.302613 9.273439 7.475980 5.700869 6.550709 4.786875 3.793144 5.120556 4.992194 4.346187 2.515094 3.425208 1.092714 2.111644 3.224192 7.673099 8.158536 9.867239 9.625783 9.645796 6.458833 7.890698 8.141002 5.776846 3.977636 2.769824 4.274462 6.060497 5.444400 4.437047 5.857596 4.941774 3.823526 3.886753 0.000000 6.239584 8.019759 5.283357 3.670757 4.244792 2.095777 8.636667 8.057204 8.323871 10.141741 8.045329 6.811973 7.481495 6.129886 5.141377 6.653732 5.587315 4.207200 3.201503 2.910628 1.096264 2.102287 3.199217 8.887445 9.259042 10.630725 10.440829 10.662181 6.971221 8.395309 8.583095 6.683332 5.019247 4.242442 5.724332 7.528185 7.092115 5.984232 6.224163 5.734880 3.322068 2.888856 1.764604 0.000000 7.207116 9.334437 6.710851 5.901597 6.227002 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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;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0551,-.9825,-.4743;-2.5716,-1.5823,-2.0212;.9914,-2.9283,1.4081;1.8773,.006,-2.0126;1.1572,-1.6148,-.4936;3.0818,-.5565,-.1099;-3.3953,.2348,1.1042;-2.7819,1.3476,.3044;-3.2016,.0427,-.4067;-4.8398,.3924,1.549;-2.5483,-.5374,2.0988;-1.3721,1.7959,.4997;-2.2789,-.9154,-1.0526;-.5445,2.2303,-.457;.8376,2.7335,-.133;-.8926,2.234,-1.9212;-.118,-1.8822,-1.088;1.5688,-2.1144,.7319;2.0385,-.6251,-.9921;2.8946,-1.4249,1.0381;4.1572,.4137,-.2362;4.1868,1.3719,.8707;4.2126,2.1357,1.7971;-3.4665,2.1581,.06;-4.1101,.1096,-.993;-5.3138,-.585,1.6822;-4.8847,.9224,2.5061;-5.4293,.9588,.8236;-1.512,-.6345,1.7853;-2.571,-.0287,3.0682;-2.9521,-1.5441,2.2418;-1.0196,1.8008,1.5288;1.0849,2.6172,.924;1.5862,2.2007,-.7267;.9328,3.7952,-.3912;-1.9072,1.8869,-2.1172;-.7883,3.2419,-2.3397;-.1925,1.5907,-2.4656;-.4045,-2.9129,-.8819;-.0651,-1.6978,-2.1593;2.8157,-.8628,1.9738;3.6924,-2.1673,1.1392;4.0047,.9312,-1.1864;5.1202,-.1067,-.2964;4.2323,2.8245,2.6067; 0.3893405 0.1877221 0.1682056 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= 638 RedAO= T EigKep= 1.35D-06 NBF= 638 NBsUse= 638 1.00D-06 EigRej= -1.00D+00 NBFU= 638 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= 660 658 658 658 660 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1071.75011889230 -1071.75011889 1 1.067353776514e+03 -6.613943631987e+03 2.417435352274e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414691044 LenY= 1414253462 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= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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. 13922 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= 810000000 NMat= 135 IRICut= 337 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 79.75% of shell-pairs survive, threshold= 0.20 IRatSp=80. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 4.70D-14 1.00D-09 XBig12= 2.03D+02 3.40D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 4.70D-14 1.00D-09 XBig12= 6.07D+01 7.95D-01. 135 vectors produced by pass 2 Test12= 4.70D-14 1.00D-09 XBig12= 6.47D-01 8.66D-02. 135 vectors produced by pass 3 Test12= 4.70D-14 1.00D-09 XBig12= 3.03D-03 5.14D-03. 135 vectors produced by pass 4 Test12= 4.70D-14 1.00D-09 XBig12= 8.00D-06 2.17D-04. 113 vectors produced by pass 5 Test12= 4.70D-14 1.00D-09 XBig12= 1.14D-08 6.13D-06. 39 vectors produced by pass 6 Test12= 4.70D-14 1.00D-09 XBig12= 1.33D-11 2.31D-07. 3 vectors produced by pass 7 Test12= 4.70D-14 1.00D-09 XBig12= 1.53D-14 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 830 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.233 18.142 204.325 0.578 -0.538 211.103 302.036 23.103 301.594 -0.457 3.145 350.032 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT108556.600S Mon Oct 7 22:56:22 2024 -19.17310 -19.13309 -19.12385 -19.10903 -14.38702 -14.38019 -10.33255 -10.31508 -10.30464 -10.28144 -10.26397 -10.25028 -10.20126 -10.20095 -10.19231 -10.19136 -10.19029 -10.17522 -10.16796 -10.16070 -10.16001 -10.15850 -10.15496 -1.12140 -1.10228 -1.07751 -1.02673 -1.00770 -0.95546 -0.88674 -0.82568 -0.80703 -0.77649 -0.75732 -0.74043 -0.72706 -0.70252 -0.69348 -0.68858 -0.65589 -0.64782 -0.60481 -0.58848 -0.56867 -0.56253 -0.54740 -0.53439 -0.52262 -0.51582 -0.50044 -0.49098 -0.48749 -0.48456 -0.47636 -0.47309 -0.46458 -0.45494 -0.45109 -0.44746 -0.44430 -0.44072 -0.42664 -0.42022 -0.41494 -0.41313 -0.40732 -0.39154 -0.38704 -0.38316 -0.38143 -0.36829 -0.36240 -0.35080 -0.33468 -0.32428 -0.31782 -0.31646 -0.31219 -0.30446 -0.30276 -0.29570 -0.29150 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2.24972 2.25517 2.26162 2.31290 2.32850 2.33345 2.35251 2.38873 2.39969 2.40863 2.41729 2.43709 2.44590 2.45077 2.47134 2.47950 2.48664 2.48700 2.49651 2.50449 2.51051 2.51889 2.51916 2.52650 2.52956 2.54047 2.54935 2.55787 2.56249 2.56974 2.57773 2.58281 2.60051 2.61238 2.62204 2.62456 2.63385 2.64195 2.64490 2.65331 2.65757 2.67734 2.68314 2.68954 2.69784 2.70404 2.71718 2.72581 2.74536 2.75213 2.75943 2.76607 2.78291 2.78429 2.80269 2.81488 2.82543 2.82998 2.84494 2.84910 2.86660 2.87247 2.87958 2.89127 2.89980 2.90417 2.91043 2.91638 2.92314 2.93255 2.93369 2.94204 2.95415 2.95881 2.96681 2.98708 2.99207 3.00901 3.01327 3.01808 3.02424 3.03479 3.05439 3.07199 3.10630 3.11502 3.13105 3.15007 3.16028 3.18018 3.19531 3.22530 3.23620 3.24436 3.26219 3.27989 3.33511 3.34143 3.35443 3.36458 3.37510 3.38388 3.42512 3.48414 3.49076 3.50391 3.53914 3.54669 3.55099 3.58734 3.59292 3.60672 3.63719 3.68790 3.72513 3.73660 3.74366 3.75616 3.78753 3.79169 3.81268 3.81804 3.84195 3.84571 3.85007 3.85567 3.85906 3.87407 3.88873 3.94697 3.94986 3.99089 4.06940 4.08356 4.09796 4.12678 4.14994 4.21350 4.27457 4.30741 4.33570 4.57529 4.62154 4.68916 4.90480 4.95463 5.07670 5.08372 5.11719 5.12809 5.13492 5.23383 5.24437 5.34276 5.46043 5.66885 5.76713 5.85888 5.89371 23.55634 23.73052 23.81345 23.83886 23.85412 23.86204 23.87498 23.88981 23.90302 23.91880 23.95367 23.97032 23.99240 24.00351 24.00890 24.28853 25.12105 35.48965 35.58655 49.95069 50.01027 50.04220 50.06815 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 O O O O N N 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 H H H 0.038696 -0.236982 -0.292769 -0.309961 0.090961 0.062765 0.031678 0.083617 -0.223687 -0.232746 -0.580923 -0.611075 -0.037692 0.841307 -0.685673 -0.796513 -0.021366 0.022968 -0.263957 -0.171124 -0.570360 1.521350 -1.277662 0.163135 0.168483 0.151034 0.149533 0.134921 0.148874 0.141659 0.150614 0.117772 0.135492 0.139103 0.144202 0.151468 0.143640 0.186155 0.215880 0.201534 0.216197 0.191308 0.218710 0.191644 0.157788 -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 O O O O N N C C C C C C C C C C C C C C C C C 0.038696 -0.236982 -0.292769 -0.309961 0.090961 0.062765 0.031678 0.246752 -0.055205 0.202743 -0.139776 -0.493303 -0.037692 0.841307 -0.266876 -0.315249 0.396048 0.022968 -0.263957 0.236381 -0.160005 1.521350 -1.119873 0.00000 1.35801994e+00 7.89606736e-01 1.04363337e+00 2.39233321e+02 1.81420866e+01 2.04324999e+02 5.77582227e-01 -5.37781784e-01 2.11102647e+02 -3.6429 -1.1082 -0.0003 -0.0003 0.0004 3.2375 14.0337 32.0172 37.0351 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.9720 32.0013 37.0313 41.1971 51.8809 64.1743 66.8381 83.9264 109.3917 111.9290 130.9957 148.8754 166.1167 173.3303 187.2059 198.6769 213.5816 216.7508 224.7780 247.3651 260.5947 267.3488 280.7627 302.9744 327.7538 330.4437 344.0531 379.0851 392.9396 411.6207 421.9524 464.5625 477.3186 497.2036 520.4009 581.1334 594.0101 602.3264 655.0499 664.9939 669.0972 681.9592 719.3715 738.6833 761.1888 780.7721 794.4618 831.5455 835.7907 860.3004 883.6979 903.2207 940.8150 964.0243 967.7425 973.7815 977.6500 988.2916 1010.0949 1011.7676 1013.4156 1017.5107 1037.8382 1053.0395 1083.9474 1095.7310 1106.8899 1118.4324 1149.5731 1174.5042 1194.9237 1203.5152 1206.6339 1214.7494 1224.0172 1260.2739 1292.6397 1321.4228 1334.9174 1351.2488 1354.8599 1380.1685 1385.0007 1408.0927 1410.6409 1413.5757 1419.9395 1420.7084 1429.4906 1438.0942 1454.2088 1472.8144 1475.6187 1487.1360 1489.0938 1490.6679 1493.1245 1496.5305 1498.6430 1502.6097 1513.1334 1513.7528 1722.4374 1755.5820 1786.8401 1844.4910 2223.4457 3007.4692 3012.5992 3013.3455 3016.8826 3023.2289 3033.9156 3057.2304 3064.1145 3071.4838 3072.3239 3075.3696 3084.6592 3085.9276 3090.5774 3091.6390 3102.4878 3116.8102 3120.4296 3152.9659 3153.8376 3165.7373 3471.8732 4.4833 5.2477 5.2294 5.1521 8.7733 3.6509 4.5807 4.1521 3.2045 5.7739 2.8266 3.8187 1.3302 2.2706 2.2950 1.8407 1.1907 3.1164 2.7765 1.8128 4.1918 2.7638 1.7489 2.7957 3.5398 2.5130 2.9380 8.2548 2.5874 4.4784 2.8365 2.3673 4.5879 3.8266 3.5297 3.6972 4.0269 4.5835 5.3982 4.0705 4.9717 1.2592 1.2625 3.6483 10.9397 4.3120 3.9200 3.4285 3.5183 2.2986 3.1330 3.1490 3.5335 1.9626 1.4202 1.6033 3.6380 1.4821 1.5548 1.3105 2.0488 2.3563 3.0447 2.3716 1.5078 1.4369 1.6635 4.2010 1.8017 2.2002 1.3704 1.6165 2.1654 2.2263 2.3426 1.9448 2.8033 1.9076 1.8303 1.4242 1.4207 1.3910 1.4948 3.0728 1.3997 1.3265 1.2525 1.5307 1.7229 1.5099 2.5159 1.0495 1.0799 1.0463 1.0779 1.0567 1.0603 1.1311 1.1396 1.0816 1.1129 1.0734 6.7521 10.8909 11.8650 12.0597 5.8619 1.0423 1.0414 1.0359 1.0684 1.0422 1.0572 1.0972 1.0903 1.1012 1.1068 1.1007 1.0930 1.0952 1.0930 1.0564 1.1018 1.0978 1.0879 1.0941 1.1123 1.0882 1.1645 0.0005 0.0032 0.0042 0.0052 0.0139 0.0089 0.0121 0.0172 0.0226 0.0426 0.0286 0.0499 0.0216 0.0402 0.0474 0.0428 0.0320 0.0863 0.0827 0.0654 0.1677 0.1164 0.0812 0.1512 0.2240 0.1617 0.2049 0.6989 0.2354 0.4471 0.2976 0.3010 0.6159 0.5574 0.5632 0.7357 0.8372 0.9797 1.3647 1.0605 1.3114 0.3450 0.3849 1.1729 3.7346 1.5487 1.4577 1.3968 1.4481 1.0023 1.4415 1.5136 1.8427 1.0746 0.7836 0.8957 2.0487 0.8529 0.9347 0.7904 1.2397 1.4373 1.9322 1.5495 1.0438 1.0165 1.2008 3.0961 1.4028 1.7882 1.1528 1.3795 1.8576 1.9356 2.0679 1.8200 2.7598 1.9625 1.9217 1.5321 1.5365 1.5611 1.6894 3.5896 1.6410 1.5617 1.4879 1.8203 2.0742 1.8399 3.1347 1.3413 1.3854 1.3633 1.4083 1.3834 1.3928 1.4925 1.5080 1.4389 1.5013 1.4492 11.8026 19.7768 22.3198 24.1735 17.0741 5.5544 5.5686 5.5420 5.7295 5.6123 5.7337 6.0421 6.0315 6.1209 6.1556 6.1335 6.1276 6.1447 6.1510 5.9490 6.2482 6.2834 6.2411 6.4083 6.5186 6.4254 8.2703 0.0275 0.6196 0.4296 0.0532 1.2577 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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 Imiprothrin_RS CONF43 gas Redundant internal coordinates found in file. 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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;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0551,-.9825,-.4743;-2.5716,-1.5823,-2.0212;.9914,-2.9283,1.4081;1.8773,.006,-2.0126;1.1572,-1.6148,-.4936;3.0818,-.5565,-.1099;-3.3953,.2348,1.1042;-2.7819,1.3476,.3044;-3.2016,.0427,-.4067;-4.8398,.3924,1.549;-2.5483,-.5374,2.0988;-1.3721,1.7959,.4997;-2.2789,-.9154,-1.0526;-.5445,2.2303,-.457;.8376,2.7335,-.133;-.8926,2.234,-1.9212;-.118,-1.8822,-1.088;1.5688,-2.1144,.7319;2.0385,-.6251,-.9921;2.8946,-1.4249,1.0381;4.1572,.4137,-.2362;4.1868,1.3719,.8707;4.2126,2.1357,1.7971;-3.4665,2.1581,.06;-4.1101,.1096,-.993;-5.3138,-.585,1.6822;-4.8847,.9224,2.5061;-5.4293,.9588,.8236;-1.512,-.6345,1.7853;-2.571,-.0287,3.0682;-2.9521,-1.5441,2.2418;-1.0196,1.8008,1.5288;1.0849,2.6172,.924;1.5862,2.2007,-.7267;.9328,3.7952,-.3912;-1.9072,1.8869,-2.1172;-.7883,3.2419,-2.3397;-.1925,1.5907,-2.4656;-.4045,-2.9129,-.8819;-.0651,-1.6978,-2.1593;2.8157,-.8628,1.9738;3.6924,-2.1673,1.1392;4.0047,.9312,-1.1864;5.1202,-.1067,-.2964;4.2323,2.8245,2.6067; 0.3893405 0.1877221 0.1682056 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= 638 RedAO= T EigKep= 1.35D-06 NBF= 638 NBsUse= 638 1.00D-06 EigRej= -1.00D+00 NBFU= 638 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= 660 659 659 659 660 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1071.75011889219 -1071.75011889223 -0.000000000039 -1071.75011889 2 1.067353776586e+03 -6.613943628304e+03 2.417435348519e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414691044 LenY= 1414253462 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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0.50725 0.51527 0.51867 0.52723 0.53671 0.53944 0.54729 0.55686 0.56149 0.56827 0.57003 0.57975 0.59037 0.59068 0.59800 0.60170 0.60469 0.60749 0.61875 0.62496 0.62732 0.63306 0.63805 0.64838 0.64997 0.65292 0.65688 0.66318 0.66603 0.66892 0.67422 0.67617 0.68297 0.68893 0.69073 0.69339 0.69512 0.70260 0.70785 0.71114 0.71597 0.71989 0.72191 0.72623 0.73013 0.73395 0.74324 0.74778 0.75287 0.75488 0.76042 0.76532 0.76958 0.77267 0.78241 0.78992 0.79275 0.79532 0.80886 0.81577 0.81914 0.82697 0.83453 0.83945 0.85070 0.85713 0.87169 0.87760 0.88610 0.89604 0.90449 0.91004 0.92816 0.93362 0.94415 0.95277 0.96870 0.97457 0.98673 0.98884 1.00236 1.01078 1.02420 1.03741 1.04330 1.05585 1.06316 1.07908 1.08357 1.09267 1.10582 1.10823 1.12257 1.12979 1.13415 1.14857 1.16102 1.16650 1.17313 1.17856 1.19091 1.20071 1.21530 1.21839 1.22441 1.23009 1.23636 1.25716 1.25999 1.26332 1.26504 1.27334 1.28081 1.29160 1.29949 1.31947 1.32241 1.33624 1.33842 1.35668 1.36676 1.37306 1.38002 1.39122 1.40399 1.41497 1.41718 1.43071 1.44662 1.45325 1.45706 1.46490 1.46872 1.47671 1.48287 1.48474 1.49502 1.50775 1.51376 1.51987 1.52665 1.53843 1.54869 1.55482 1.55879 1.56713 1.57263 1.58007 1.58521 1.59049 1.59419 1.60532 1.60908 1.61614 1.62183 1.62885 1.63512 1.64066 1.64716 1.65411 1.65530 1.65842 1.66926 1.67119 1.68184 1.68848 1.69409 1.70480 1.71196 1.71725 1.72245 1.72679 1.73822 1.74128 1.75156 1.76068 1.78043 1.78709 1.78874 1.79466 1.80551 1.80760 1.81790 1.83058 1.83204 1.84675 1.85482 1.86097 1.87044 1.87230 1.88034 1.90114 1.90417 1.91547 1.92913 1.93380 1.94433 1.95228 1.95910 1.96702 1.97991 1.98380 1.99117 2.00418 2.01466 2.02601 2.05043 2.05607 2.06503 2.07559 2.08793 2.09742 2.11344 2.12048 2.12539 2.14010 2.14519 2.15855 2.16911 2.18326 2.19126 2.19506 2.20271 2.22035 2.23371 2.24972 2.25517 2.26162 2.31290 2.32850 2.33345 2.35251 2.38873 2.39969 2.40863 2.41729 2.43709 2.44590 2.45077 2.47134 2.47950 2.48664 2.48700 2.49651 2.50449 2.51051 2.51889 2.51916 2.52650 2.52956 2.54047 2.54935 2.55787 2.56249 2.56974 2.57773 2.58281 2.60051 2.61238 2.62204 2.62456 2.63385 2.64195 2.64490 2.65331 2.65757 2.67734 2.68314 2.68954 2.69784 2.70404 2.71718 2.72581 2.74536 2.75213 2.75943 2.76607 2.78291 2.78429 2.80269 2.81488 2.82543 2.82998 2.84494 2.84910 2.86660 2.87247 2.87958 2.89127 2.89980 2.90417 2.91043 2.91638 2.92314 2.93255 2.93369 2.94204 2.95415 2.95881 2.96681 2.98708 2.99207 3.00901 3.01327 3.01808 3.02424 3.03479 3.05439 3.07199 3.10630 3.11502 3.13105 3.15007 3.16028 3.18018 3.19531 3.22530 3.23620 3.24436 3.26219 3.27989 3.33511 3.34143 3.35443 3.36458 3.37510 3.38388 3.42512 3.48414 3.49076 3.50391 3.53914 3.54669 3.55099 3.58734 3.59292 3.60672 3.63719 3.68790 3.72513 3.73660 3.74366 3.75616 3.78753 3.79169 3.81268 3.81804 3.84195 3.84571 3.85007 3.85567 3.85906 3.87407 3.88873 3.94697 3.94986 3.99089 4.06940 4.08356 4.09796 4.12678 4.14994 4.21350 4.27457 4.30741 4.33570 4.57529 4.62154 4.68916 4.90480 4.95463 5.07670 5.08372 5.11719 5.12809 5.13492 5.23383 5.24437 5.34276 5.46043 5.66885 5.76713 5.85888 5.89371 23.55634 23.73052 23.81345 23.83886 23.85412 23.86204 23.87498 23.88981 23.90302 23.91880 23.95367 23.97032 23.99240 24.00351 24.00890 24.28853 25.12105 35.48965 35.58655 49.95069 50.01027 50.04220 50.06815 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 O O O O N N 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 H H H 0.038696 -0.236982 -0.292769 -0.309962 0.090961 0.062765 0.031678 0.083617 -0.223687 -0.232746 -0.580923 -0.611075 -0.037692 0.841307 -0.685673 -0.796513 -0.021366 0.022968 -0.263957 -0.171124 -0.570360 1.521350 -1.277662 0.163135 0.168483 0.151034 0.149533 0.134921 0.148874 0.141659 0.150614 0.117772 0.135492 0.139103 0.144202 0.151468 0.143640 0.186155 0.215880 0.201534 0.216197 0.191308 0.218710 0.191644 0.157788 -0.00000 3.4517 2.0070 2.6527 4.7936 -121.2710 -142.6837 -145.1903 -7.0358 -2.2479 4.1702 15.1107 -6.3021 -8.8086 -7.0358 -2.2479 4.1702 42.8881 3.7862 22.2599 19.5648 -3.6865 27.6276 17.6083 22.6827 -13.0221 28.2300 -5844.2555 -2349.9258 -1513.5323 -146.0496 -56.6620 34.6878 80.7534 19.4601 39.9036 -1371.1526 -1277.9641 -627.4383 -20.8143 16.9132 17.7879 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON37 APULGAR 2024-10-07T00:00:00.000 0 Wavefunction Imiprothrin_RS CONF43 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1071.7501189 RMSD=5.513e-09 Dipole=-1.2378175,-1.059775,0.9495022 Quadrupole=12.2491312,-4.9007326,-7.3483986,-3.6886664,0.9954799,-2.5826278 PG=C01 [X(C17H22N2O4)] 0 0.986898805 1.1093871781 -0.3546860362 0 2.3882575672 2.0642419043 -1.8301876514 0 -1.1995915714 2.5632957289 1.7953971923 0 -1.8669680097 0.0173750427 -1.9687822883 0 -1.2792989042 1.4963730051 -0.2599955091 0 -3.0703996874 0.1958957271 0.007975719 0 3.4852899074 -0.0420347035 1.0174222982 0 2.9702497747 -1.1017050714 0.0868611487 0 3.2304199093 0.3217555517 -0.4522314848 0 4.950121499 -0.0989397618 1.4175501114 0 2.5897556266 0.4992314619 2.1165621879 0 1.6213978787 -1.7210496662 0.2410619558 0 2.1944366058 1.2500767523 -0.9536990247 0 0.8177379088 -2.1148755503 -0.7528689866 0 -0.4941868564 -2.8019496653 -0.4787211382 0 1.1233556271 -1.8917582876 -2.2095499688 0 -0.0563094321 1.974444981 -0.8317292069 0 -1.7068205824 1.7860173273 1.0262079732 0 -2.0651189961 0.4900909614 -0.8720431561 0 -2.9436696605 0.9236817003 1.2574482497 0 -4.0409338182 -0.8602250092 -0.2298865541 0 -3.9387005083 -1.9509604584 0.7417039731 0 -3.8581611879 -2.8263721945 1.5599273614 0 3.7291996953 -1.7951662718 -0.2714883167 0 4.1241960928 0.4295569823 -1.054797618 0 5.3223018413 0.8984303638 1.6714963037 0 5.0772379638 -0.7402674054 2.2959169679 0 5.575566576 -0.4998783141 0.6158265424 0 1.5406874948 0.5236397582 1.8330358383 0 2.6928986074 -0.1250096636 3.0103010744 0 2.8892625993 1.5166597176 2.3850536676 0 1.3002292251 -1.8968958646 1.265395699 0 -0.7227353525 -2.8506163782 0.5877538241 0 -1.3108883258 -2.28079789 -0.9867025456 0 -0.4843079162 -3.8253757745 -0.8728710412 0 2.0899751425 -1.4147724481 -2.372237288 0 1.1140125474 -2.8424198788 -2.7554777001 0 0.3446091752 -1.2627870004 -2.6548268072 0 0.1258188588 2.9947150649 -0.4958974787 0 -0.1194331621 1.9253851911 -1.9171474595 0 -2.7800935782 0.2572136625 2.1099620224 0 -3.8120127889 1.5563092537 1.4663643263 0 -3.8613527373 -1.2310771319 -1.2419358685 0 -5.0546064677 -0.4433643932 -0.2077783086 0 -3.7827979163 -3.612080997 2.2721476243 Gaussian 16 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C17H22N2O4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9869,1.1094,-.3547;2.3883,2.0642,-1.8302;-1.1996,2.5633,1.7954;-1.867,.0174,-1.9688;-1.2793,1.4964,-.26;-3.0704,.1959,.008;3.4853,-.042,1.0174;2.9703,-1.1017,.0869;3.2304,.3218,-.4522;4.9501,-.0989,1.4176;2.5898,.4992,2.1166;1.6214,-1.721,.2411;2.1944,1.2501,-.9537;.8177,-2.1149,-.7529;-.4942,-2.802,-.4787;1.1234,-1.8918,-2.2096;-.0563,1.9744,-.8317;-1.7068,1.786,1.0262;-2.0651,.4901,-.872;-2.9437,.9237,1.2574;-4.0409,-.8602,-.2299;-3.9387,-1.951,.7417;-3.8582,-2.8264,1.5599;3.7292,-1.7952,-.2715;4.1242,.4296,-1.0548;5.3223,.8984,1.6715;5.0772,-.7403,2.2959;5.5756,-.4999,.6158;1.5407,.5236,1.833;2.6929,-.125,3.0103;2.8893,1.5167,2.3851;1.3002,-1.8969,1.2654;-.7227,-2.8506,.5878;-1.3109,-2.2808,-.9867;-.4843,-3.8254,-.8729;2.09,-1.4148,-2.3722;1.114,-2.8424,-2.7555;.3446,-1.2628,-2.6548;.1258,2.9947,-.4959;-.1194,1.9254,-1.9171;-2.7801,.2572,2.11;-3.812,1.5563,1.4664;-3.8614,-1.2311,-1.2419;-5.0546,-.4434,-.2078;-3.7828,-3.6121,2.2721; 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 Imiprothrin_RS CONF43 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 16 16 16 16 14 14 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 661 A 638 A 638 1004 661 85 85 2057.4585894901 45 45 45 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 -0.0542051835 0.000000 2.247812 0.000000 3.393737 5.125093 0.000000 3.455771 4.723962 4.593055 0.000000 2.300951 4.029758 2.317179 2.335111 0.000000 4.174645 6.055287 3.507047 2.321140 2.229595 0.000000 3.074152 3.707933 5.416743 6.129242 5.167185 6.637218 0.000000 3.002928 3.746600 5.808520 5.373703 4.992893 6.178951 1.501370 0.000000 2.379762 2.375765 5.449893 5.326907 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5.970445 7.779146 7.832373 8.066628 4.327921 3.813060 2.609799 3.144662 3.796422 1.763368 1.767646 0.000000 3.429370 5.143642 5.140361 4.914822 4.527147 5.006324 2.876889 2.193226 3.405627 4.071549 2.851103 1.087810 3.953154 2.086553 2.661014 3.479448 4.607104 4.760610 4.646711 5.095724 5.642568 5.265317 5.249730 2.876153 4.332490 4.914859 4.082347 4.544459 2.497805 2.850229 3.928234 0.000000 4.415050 6.299250 5.567427 4.008805 4.463716 3.889590 5.077423 4.116761 5.174258 6.359370 4.952911 2.625086 5.263236 2.170632 1.091775 3.486025 5.073487 4.760151 3.885013 4.430165 3.954824 3.342980 3.282774 4.655319 6.078672 7.195299 6.403990 6.722750 4.249637 4.996421 5.945580 2.336914 0.000000 4.143987 5.768407 5.587281 2.560333 3.846573 3.196760 5.659673 4.568473 5.261409 7.052743 5.707350 3.227852 4.975487 2.147850 1.093913 2.751772 4.439040 4.554949 2.873993 4.239207 3.169219 3.162527 3.643017 5.113693 6.073780 7.821299 7.345542 7.291299 4.893596 6.054236 6.590197 3.469476 1.774691 0.000000 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0551,-.9825,-.4743;-2.5716,-1.5823,-2.0212;.9914,-2.9283,1.4081;1.8773,.006,-2.0126;1.1572,-1.6148,-.4936;3.0818,-.5565,-.1099;-3.3953,.2348,1.1042;-2.7819,1.3476,.3044;-3.2016,.0427,-.4067;-4.8398,.3924,1.549;-2.5483,-.5374,2.0988;-1.3721,1.7959,.4997;-2.2789,-.9154,-1.0526;-.5445,2.2303,-.457;.8376,2.7335,-.133;-.8926,2.234,-1.9212;-.118,-1.8822,-1.088;1.5688,-2.1144,.7319;2.0385,-.6251,-.9921;2.8946,-1.4249,1.0381;4.1572,.4137,-.2362;4.1868,1.3719,.8707;4.2126,2.1357,1.7971;-3.4665,2.1581,.06;-4.1101,.1096,-.993;-5.3138,-.585,1.6822;-4.8847,.9224,2.5061;-5.4293,.9588,.8236;-1.512,-.6345,1.7853;-2.571,-.0287,3.0682;-2.9521,-1.5441,2.2418;-1.0196,1.8008,1.5288;1.0849,2.6172,.924;1.5862,2.2007,-.7267;.9328,3.7952,-.3912;-1.9072,1.8869,-2.1172;-.7883,3.2419,-2.3397;-.1925,1.5907,-2.4656;-.4045,-2.9129,-.8819;-.0651,-1.6978,-2.1593;2.8157,-.8628,1.9738;3.6924,-2.1673,1.1392;4.0047,.9312,-1.1864;5.1202,-.1067,-.2964;4.2323,2.8245,2.6067; 0.3893405 0.1877221 0.1682056 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= 638 RedAO= T EigKep= 1.35D-06 NBF= 638 NBsUse= 638 1.00D-06 EigRej= -1.00D+00 NBFU= 638 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= 660 659 659 659 660 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1071.75011889219 -1071.75011889226 -0.000000000066 -1071.75011889 2 1.067353776586e+03 -6.613943628304e+03 2.417435348519e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414691044 LenY= 1414253462 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 4.7694 259.96 0.0032 0.000 85 86 0.70613 -1071.57484770 2 Singlet-A 5.3308 232.58 0.0006 0.000 75 86 0.10860 78 86 -0.14185 82 86 0.65829 3 Singlet-A 5.3498 231.75 0.0672 0.000 85 87 0.40920 85 88 0.54480 85 91 0.10690 4 Singlet-A 5.4366 228.05 0.0031 0.000 85 87 0.51006 85 88 -0.39779 85 89 0.15513 85 90 0.20506 5 Singlet-A 5.5508 223.36 0.0075 0.000 84 86 -0.19365 84 87 0.23943 84 88 0.54738 84 91 0.11952 6 Singlet-A 5.5772 222.31 0.0023 0.000 85 87 -0.20747 85 89 0.65313 85 90 0.11628 7 Singlet-A 5.7075 217.23 0.0046 0.000 85 87 -0.13306 85 88 0.11991 85 89 -0.16336 85 90 0.62992 85 91 -0.12440 85 94 -0.12276 8 Singlet-A 5.7439 215.85 0.0068 0.000 83 86 0.23406 84 86 0.63433 84 88 0.16532 9 Singlet-A 5.8795 210.88 0.0393 0.000 85 90 0.14100 85 91 0.66961 10 Singlet-A 5.9311 209.04 0.0391 0.000 83 86 0.65483 84 86 -0.23235 PT35107S Tue Oct 8 00:13:25 2024 -19.17310 -19.13309 -19.12385 -19.10903 -14.38702 -14.38019 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0.10543 0.10881 0.11066 0.11297 0.11788 0.12289 0.12434 0.12676 0.12987 0.13134 0.13417 0.13789 0.14092 0.14588 0.14776 0.14992 0.15152 0.15363 0.15548 0.16193 0.16246 0.16552 0.16737 0.17163 0.17263 0.17554 0.17778 0.18192 0.18394 0.18443 0.18957 0.19089 0.19503 0.19919 0.20018 0.20278 0.20512 0.20680 0.21112 0.21365 0.21424 0.21723 0.21954 0.22415 0.22614 0.22941 0.23059 0.23614 0.23860 0.24247 0.24317 0.24458 0.24948 0.24958 0.25367 0.25476 0.25846 0.26086 0.26188 0.26719 0.26881 0.27120 0.27534 0.27684 0.28085 0.28511 0.29093 0.29342 0.29758 0.29946 0.30139 0.30536 0.31105 0.31286 0.31763 0.32012 0.32128 0.32978 0.33112 0.33361 0.33842 0.34367 0.34593 0.34999 0.35194 0.35716 0.36308 0.36472 0.37006 0.37140 0.37419 0.38007 0.38520 0.39458 0.39801 0.40002 0.40112 0.40963 0.41257 0.41587 0.41771 0.42707 0.44071 0.44611 0.44900 0.45877 0.46333 0.46632 0.47450 0.48172 0.49163 0.49724 0.50351 0.50725 0.51527 0.51867 0.52723 0.53671 0.53944 0.54729 0.55686 0.56149 0.56827 0.57003 0.57975 0.59037 0.59068 0.59800 0.60170 0.60469 0.60749 0.61875 0.62496 0.62732 0.63306 0.63805 0.64838 0.64997 0.65292 0.65688 0.66318 0.66603 0.66892 0.67422 0.67617 0.68297 0.68893 0.69073 0.69339 0.69512 0.70260 0.70785 0.71114 0.71597 0.71989 0.72191 0.72623 0.73013 0.73395 0.74324 0.74778 0.75287 0.75488 0.76042 0.76532 0.76958 0.77267 0.78241 0.78992 0.79275 0.79532 0.80886 0.81577 0.81914 0.82697 0.83453 0.83945 0.85070 0.85713 0.87169 0.87760 0.88610 0.89604 0.90449 0.91004 0.92816 0.93362 0.94415 0.95277 0.96870 0.97457 0.98673 0.98884 1.00236 1.01078 1.02420 1.03741 1.04330 1.05585 1.06316 1.07908 1.08357 1.09267 1.10582 1.10823 1.12257 1.12979 1.13415 1.14857 1.16102 1.16650 1.17313 1.17856 1.19091 1.20071 1.21530 1.21839 1.22441 1.23009 1.23636 1.25716 1.25999 1.26332 1.26504 1.27334 1.28081 1.29160 1.29949 1.31947 1.32241 1.33624 1.33842 1.35668 1.36676 1.37306 1.38002 1.39122 1.40399 1.41497 1.41718 1.43071 1.44662 1.45325 1.45706 1.46490 1.46872 1.47671 1.48287 1.48474 1.49502 1.50775 1.51376 1.51987 1.52665 1.53843 1.54869 1.55482 1.55879 1.56713 1.57263 1.58007 1.58521 1.59049 1.59419 1.60532 1.60908 1.61614 1.62183 1.62885 1.63512 1.64066 1.64716 1.65411 1.65530 1.65842 1.66926 1.67119 1.68184 1.68848 1.69409 1.70480 1.71196 1.71725 1.72245 1.72679 1.73822 1.74128 1.75156 1.76068 1.78043 1.78709 1.78874 1.79466 1.80551 1.80760 1.81790 1.83058 1.83204 1.84675 1.85482 1.86097 1.87044 1.87230 1.88034 1.90114 1.90417 1.91547 1.92913 1.93380 1.94433 1.95228 1.95910 1.96702 1.97991 1.98380 1.99117 2.00418 2.01466 2.02601 2.05043 2.05607 2.06503 2.07559 2.08793 2.09742 2.11344 2.12048 2.12539 2.14010 2.14519 2.15855 2.16911 2.18326 2.19126 2.19506 2.20271 2.22035 2.23371 2.24972 2.25517 2.26162 2.31290 2.32850 2.33345 2.35251 2.38873 2.39969 2.40863 2.41729 2.43709 2.44590 2.45077 2.47134 2.47950 2.48664 2.48700 2.49651 2.50449 2.51051 2.51889 2.51916 2.52650 2.52956 2.54047 2.54935 2.55787 2.56249 2.56974 2.57773 2.58281 2.60051 2.61238 2.62204 2.62456 2.63385 2.64195 2.64490 2.65331 2.65757 2.67734 2.68314 2.68954 2.69784 2.70404 2.71718 2.72581 2.74536 2.75213 2.75943 2.76607 2.78291 2.78429 2.80269 2.81488 2.82543 2.82998 2.84494 2.84910 2.86660 2.87247 2.87958 2.89127 2.89980 2.90417 2.91043 2.91638 2.92314 2.93255 2.93369 2.94204 2.95415 2.95881 2.96681 2.98708 2.99207 3.00901 3.01327 3.01808 3.02424 3.03479 3.05439 3.07199 3.10630 3.11502 3.13105 3.15007 3.16028 3.18018 3.19531 3.22530 3.23620 3.24436 3.26219 3.27989 3.33511 3.34143 3.35443 3.36458 3.37510 3.38388 3.42512 3.48414 3.49076 3.50391 3.53914 3.54669 3.55099 3.58734 3.59292 3.60672 3.63719 3.68790 3.72513 3.73660 3.74366 3.75616 3.78753 3.79169 3.81268 3.81804 3.84195 3.84571 3.85007 3.85567 3.85906 3.87407 3.88873 3.94697 3.94986 3.99089 4.06940 4.08356 4.09796 4.12678 4.14994 4.21350 4.27457 4.30741 4.33570 4.57529 4.62154 4.68916 4.90480 4.95463 5.07670 5.08372 5.11719 5.12809 5.13492 5.23383 5.24437 5.34276 5.46043 5.66885 5.76713 5.85888 5.89371 23.55634 23.73052 23.81345 23.83886 23.85412 23.86204 23.87498 23.88981 23.90302 23.91880 23.95367 23.97032 23.99240 24.00351 24.00890 24.28853 25.12105 35.48965 35.58655 49.95069 50.01027 50.04220 50.06815 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 O O O O N N 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 H H H 0.038696 -0.236982 -0.292769 -0.309962 0.090961 0.062765 0.031678 0.083617 -0.223687 -0.232746 -0.580923 -0.611075 -0.037692 0.841307 -0.685673 -0.796513 -0.021366 0.022968 -0.263957 -0.171124 -0.570360 1.521350 -1.277662 0.163135 0.168483 0.151034 0.149533 0.134921 0.148874 0.141659 0.150614 0.117772 0.135492 0.139103 0.144202 0.151468 0.143640 0.186155 0.215880 0.201534 0.216197 0.191308 0.218710 0.191644 0.157788 -0.00000 3.4517 2.0070 2.6527 4.7936 -121.2710 -142.6837 -145.1903 -7.0358 -2.2479 4.1702 15.1107 -6.3021 -8.8086 -7.0358 -2.2479 4.1702 42.8881 3.7862 22.2599 19.5648 -3.6865 27.6276 17.6083 22.6827 -13.0221 28.2300 -5844.2555 -2349.9258 -1513.5323 -146.0496 -56.6620 34.6878 80.7534 19.4601 39.9036 -1371.1526 -1277.9641 -627.4383 -20.8143 16.9132 17.7879 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON37 APULGAR 2024-10-08T00:00:00.000 0 Electronic spectrum Imiprothrin_RS CONF43 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1071.7501189 RMSD=5.506e-09 PG=C01 [X(C17H22N2O4)] 0 0.986898805 1.1093871781 -0.3546860362 0 2.3882575672 2.0642419043 -1.8301876514 0 -1.1995915714 2.5632957289 1.7953971923 0 -1.8669680097 0.0173750427 -1.9687822883 0 -1.2792989042 1.4963730051 -0.2599955091 0 -3.0703996874 0.1958957271 0.007975719 0 3.4852899074 -0.0420347035 1.0174222982 0 2.9702497747 -1.1017050714 0.0868611487 0 3.2304199093 0.3217555517 -0.4522314848 0 4.950121499 -0.0989397618 1.4175501114 0 2.5897556266 0.4992314619 2.1165621879 0 1.6213978787 -1.7210496662 0.2410619558 0 2.1944366058 1.2500767523 -0.9536990247 0 0.8177379088 -2.1148755503 -0.7528689866 0 -0.4941868564 -2.8019496653 -0.4787211382 0 1.1233556271 -1.8917582876 -2.2095499688 0 -0.0563094321 1.974444981 -0.8317292069 0 -1.7068205824 1.7860173273 1.0262079732 0 -2.0651189961 0.4900909614 -0.8720431561 0 -2.9436696605 0.9236817003 1.2574482497 0 -4.0409338182 -0.8602250092 -0.2298865541 0 -3.9387005083 -1.9509604584 0.7417039731 0 -3.8581611879 -2.8263721945 1.5599273614 0 3.7291996953 -1.7951662718 -0.2714883167 0 4.1241960928 0.4295569823 -1.054797618 0 5.3223018413 0.8984303638 1.6714963037 0 5.0772379638 -0.7402674054 2.2959169679 0 5.575566576 -0.4998783141 0.6158265424 0 1.5406874948 0.5236397582 1.8330358383 0 2.6928986074 -0.1250096636 3.0103010744 0 2.8892625993 1.5166597176 2.3850536676 0 1.3002292251 -1.8968958646 1.265395699 0 -0.7227353525 -2.8506163782 0.5877538241 0 -1.3108883258 -2.28079789 -0.9867025456 0 -0.4843079162 -3.8253757745 -0.8728710412 0 2.0899751425 -1.4147724481 -2.372237288 0 1.1140125474 -2.8424198788 -2.7554777001 0 0.3446091752 -1.2627870004 -2.6548268072 0 0.1258188588 2.9947150649 -0.4958974787 0 -0.1194331621 1.9253851911 -1.9171474595 0 -2.7800935782 0.2572136625 2.1099620224 0 -3.8120127889 1.5563092537 1.4663643263 0 -3.8613527373 -1.2310771319 -1.2419358685 0 -5.0546064677 -0.4433643932 -0.2077783086 0 -3.7827979163 -3.612080997 2.2721476243 Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C17H22N2O4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9869,1.1094,-.3547;2.3883,2.0642,-1.8302;-1.1996,2.5633,1.7954;-1.867,.0174,-1.9688;-1.2793,1.4964,-.26;-3.0704,.1959,.008;3.4853,-.042,1.0174;2.9703,-1.1017,.0869;3.2304,.3218,-.4522;4.9501,-.0989,1.4176;2.5898,.4992,2.1166;1.6214,-1.721,.2411;2.1944,1.2501,-.9537;.8177,-2.1149,-.7529;-.4942,-2.802,-.4787;1.1234,-1.8918,-2.2096;-.0563,1.9744,-.8317;-1.7068,1.786,1.0262;-2.0651,.4901,-.872;-2.9437,.9237,1.2574;-4.0409,-.8602,-.2299;-3.9387,-1.951,.7417;-3.8582,-2.8264,1.5599;3.7292,-1.7952,-.2715;4.1242,.4296,-1.0548;5.3223,.8984,1.6715;5.0772,-.7403,2.2959;5.5756,-.4999,.6158;1.5407,.5236,1.833;2.6929,-.125,3.0103;2.8893,1.5167,2.3851;1.3002,-1.8969,1.2654;-.7227,-2.8506,.5878;-1.3109,-2.2808,-.9867;-.4843,-3.8254,-.8729;2.09,-1.4148,-2.3722;1.114,-2.8424,-2.7555;.3446,-1.2628,-2.6548;.1258,2.9947,-.4959;-.1194,1.9254,-1.9171;-2.7801,.2572,2.11;-3.812,1.5563,1.4664;-3.8614,-1.2311,-1.2419;-5.0546,-.4434,-.2078;-3.7828,-3.6121,2.2721; 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 Imiprothrin_RS CONF43 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 16 16 16 16 14 14 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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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 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0551,-.9825,-.4743;-2.5716,-1.5823,-2.0212;.9914,-2.9283,1.4081;1.8773,.006,-2.0126;1.1572,-1.6148,-.4936;3.0818,-.5565,-.1099;-3.3953,.2348,1.1042;-2.7819,1.3476,.3044;-3.2016,.0427,-.4067;-4.8398,.3924,1.549;-2.5483,-.5374,2.0988;-1.3721,1.7959,.4997;-2.2789,-.9154,-1.0526;-.5445,2.2303,-.457;.8376,2.7335,-.133;-.8926,2.234,-1.9212;-.118,-1.8822,-1.088;1.5688,-2.1144,.7319;2.0385,-.6251,-.9921;2.8946,-1.4249,1.0381;4.1572,.4137,-.2362;4.1868,1.3719,.8707;4.2126,2.1357,1.7971;-3.4665,2.1581,.06;-4.1101,.1096,-.993;-5.3138,-.585,1.6822;-4.8847,.9224,2.5061;-5.4293,.9588,.8236;-1.512,-.6345,1.7853;-2.571,-.0287,3.0682;-2.9521,-1.5441,2.2418;-1.0196,1.8008,1.5288;1.0849,2.6172,.924;1.5862,2.2007,-.7267;.9328,3.7952,-.3912;-1.9072,1.8869,-2.1172;-.7883,3.2419,-2.3397;-.1925,1.5907,-2.4656;-.4045,-2.9129,-.8819;-.0651,-1.6978,-2.1593;2.8157,-.8628,1.9738;3.6924,-2.1673,1.1392;4.0047,.9312,-1.1864;5.1202,-.1067,-.2964;4.2323,2.8245,2.6067; 0.3893405 0.1877221 0.1682056 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= 1095 RedAO= T EigKep= 1.99D-06 NBF= 1095 NBsUse= 1093 1.00D-06 EigRej= 9.81D-07 NBFU= 1093 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= 1215 1213 1215 1215 1215 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1071.75590046294 -1071.82266738887 -0.066766925926 -1071.82263189294 0.000035495926 -1071.82291518307 -0.000283290126 -1071.82299480693 -0.000079623859 -1071.82300020817 -0.000005401238 -1071.82300075390 -0.000000545729 -1071.82300081437 -0.000000060479 -1071.82300082619 -0.000000011812 -1071.82300082706 -0.000000000872 -1071.82300082725 -0.000000000196 -1071.82300083 11 1.067040743019e+03 -6.613993404664e+03 2.417725276512e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412515752 LenY= 1410994230 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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7.45292 7.46885 7.48703 7.50136 7.51580 7.52120 7.52992 7.55214 7.57171 7.57310 7.61230 7.62934 7.64542 7.65674 7.69100 7.71206 7.73218 7.73522 7.74386 7.77726 7.82976 7.83922 7.88336 7.92877 7.93685 7.95567 7.97522 7.98896 8.02195 8.04058 8.05435 8.06711 8.07722 8.10298 8.10964 8.12003 8.12367 8.13492 8.14759 8.16763 8.19153 8.19953 8.22369 8.25489 8.28889 8.33293 8.38126 8.39519 8.43521 8.47021 8.49761 8.52050 8.53784 8.61958 8.64144 8.69046 8.74438 8.76173 9.05620 10.51654 10.57405 10.62055 10.65782 10.78327 10.94699 11.14419 11.34500 11.37418 11.72727 14.38516 14.40957 14.42051 14.43309 14.46549 14.47698 14.51393 14.53175 14.59430 14.68861 14.70634 14.70942 14.82500 14.84775 14.88826 14.98826 15.06823 15.10008 15.11606 15.27133 24.01810 24.24634 24.34631 24.42855 24.44688 24.44834 24.46488 24.53655 24.55283 24.64462 24.66039 24.75323 25.13170 25.15126 25.26009 25.76789 27.02841 36.10294 36.19507 50.26001 50.46503 50.49653 50.51989 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 O O O O N N 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 H H H -0.169287 -0.744134 -0.768716 -0.726224 -0.710063 -0.674222 0.011371 0.023769 -0.171214 -0.293159 -0.507033 -0.638710 0.545293 0.558261 -0.504949 -0.753372 0.374689 0.598282 1.049208 0.230778 -0.168006 0.143484 -0.310164 0.129916 0.146350 0.146964 0.145944 0.142875 0.213895 0.139127 0.142882 0.128166 0.124061 0.187826 0.146186 0.161427 0.144095 0.190615 0.176254 0.189543 0.181007 0.160831 0.199668 0.167403 0.239085 -0.00000 3.3995 2.0239 2.6063 4.7376 -121.2186 -142.3461 -144.9003 -6.9696 -2.3763 4.1291 14.9364 -6.1911 -8.7453 -6.9696 -2.3763 4.1291 43.2096 3.2416 21.0580 19.2363 -4.0655 26.6371 17.2677 22.0872 -12.9937 28.0193 -5842.2688 -2344.6951 -1510.4359 -142.9699 -55.8087 33.4459 80.2041 19.0709 39.4574 -1368.7477 -1276.8705 -626.0941 -19.5030 16.0713 17.7085 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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) GINC-HAMILTON37 APULGAR 2024-10-08T00:00:00.000 0 Single Point Imiprothrin_RS CONF43 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1071.8230008 RMSD=6.214e-09 Dipole=-1.2171756,-1.0617767,0.9302483 Quadrupole=12.1168493,-4.8212637,-7.2955857,-3.674315,1.0949239,-2.5380488 PG=C01 [X(C17H22N2O4)] 0 0.986898805 1.1093871781 -0.3546860362 0 2.3882575672 2.0642419043 -1.8301876514 0 -1.1995915714 2.5632957289 1.7953971923 0 -1.8669680097 0.0173750427 -1.9687822883 0 -1.2792989042 1.4963730051 -0.2599955091 0 -3.0703996874 0.1958957271 0.007975719 0 3.4852899074 -0.0420347035 1.0174222982 0 2.9702497747 -1.1017050714 0.0868611487 0 3.2304199093 0.3217555517 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