Gaussian 16 GINC-DEPAZ10 APULGAR Optimization Imiprothrin_RR CONF273 water EM64L-G16RevC.01 9-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 scrf=(smd,Solvent=Water) 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:.1011,1.113,1.1597;-.3524,3.0378,.1026;2.612,-1.039,2.2764;2.195,1.7001,-1.3323;2.3305,.6232,.7115;3.4071,-.2362,-1.0218;-2.0567,.1436,-.9282;-2.4631,-.0313,.5063;-1.9625,1.3163,.0341;-3.109,.2599,-2.0034;-.805,-.5527,-1.4067;-3.8751,-.1522,.9235;-.6738,1.9168,.4196;-4.3781,-1.0476,1.7802;-5.8367,-1.0395,2.1286;-3.584,-2.1164,2.4662;1.4432,1.4843,1.4314;2.7762,-.5924,1.1674;2.6036,.7851,-.6512;3.4997,-1.2346,.0173;3.6322,-.5675,-2.4107;2.591,-1.4374,-2.9532;1.725,-2.1563,-3.3739;-1.7533,-.6027,1.0924;-2.7198,2.0764,-.1269;-2.6989,.7592,-2.883;-3.4474,-.7306,-2.3138;-3.9829,.8254,-1.6834;-.2958,.0382,-2.1702;-.0936,-.7664,-.6101;-1.0725,-1.5089,-1.8611;-4.5612,.5711,.4918;-5.981,-.9053,3.2041;-6.3805,-.2466,1.6145;-6.3068,-1.9927,1.8722;-4.0132,-3.1005,2.2604;-2.5366,-2.1467,2.1714;-3.6215,-1.9861,3.5514;1.6443,2.5201,1.1706;1.6131,1.3509,2.4964;4.5328,-1.4651,.283;2.9975,-2.1674,-.2574;4.6029,-1.0566,-2.4986;3.6973,.3525,-2.991;.9667,-2.8068,-3.75; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6500890/Gau-2981041.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6500890/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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_RR CONF273 water 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 1.3396 1.4187 1.2084 1.2068 1.2117 1.4308 1.3727 1.3991 1.3512 1.444 1.4455 1.5012 1.5199 1.5089 1.5102 1.5131 1.4772 1.0834 1.4731 1.085 1.0915 1.0918 1.089 1.0915 1.0892 1.0919 1.3374 1.0865 1.4996 1.4978 1.0934 1.0903 1.0933 1.0932 1.0886 1.0937 1.0869 1.0867 1.5029 1.0914 1.0944 1.4612 1.0906 1.0896 1.2015 1.0676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 44 119.7337 124.5563 122.7843 111.2558 111.3041 121.958 121.5332 120.0722 118.258 115.7807 120.3296 112.8163 122.561 113.6433 118.5087 114.9437 115.4798 122.3105 113.7834 124.8106 116.0553 111.3369 110.3347 110.4123 112.9724 107.6024 107.5078 107.8108 111.0185 113.5838 109.4227 108.25 107.2961 107.0079 126.5318 115.9047 117.5602 123.206 113.9551 122.837 120.7365 124.8639 114.3996 110.95 112.3005 111.0387 107.9839 106.3193 107.9974 110.3651 113.9543 110.5624 107.5632 106.2975 107.7575 109.4401 112.242 107.6647 109.7601 108.8 108.8538 126.0694 127.6377 106.2927 124.6801 128.104 107.2034 102.9663 112.4538 112.2928 111.0793 109.5907 108.3887 112.4733 108.5902 109.1166 109.7121 110.3369 106.4139 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -2 178.9192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.7998 180.7631 180.3662 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 -9.8578 170.6366 -109.7628 12.3561 132.1342 -86.3191 150.0868 31.0731 78.9625 -44.6317 -163.6453 -8.7038 171.4268 -175.4544 4.6763 4.8403 -176.3584 171.8658 -9.3329 -170.9906 10.2621 -16.1792 165.0735 -7.2636 -126.9004 110.5285 -162.1982 78.165 -44.4061 -84.566 153.8167 38.2152 67.7102 -53.9072 -169.5086 2.5574 149.3559 -142.5223 4.2762 -134.4193 4.1002 6.9794 145.4989 157.7487 -83.433 37.3798 88.838 -152.3437 -31.5309 -55.414 63.4043 -175.7829 -146.7999 -24.5375 94.9577 -76.7381 45.5243 165.0195 65.7093 -172.0282 -52.5331 136.4725 -9.9604 -5.9514 -152.3842 134.1365 -46.5468 -154.3358 24.9808 -12.1069 167.2097 -67.5989 112.8934 5.2237 -174.284 152.9968 -26.5109 179.0598 -0.8448 -0.2468 179.8486 -121.1191 -0.1645 120.8703 58.795 179.7495 -59.2156 -124.0612 -2.9214 118.6192 56.0288 177.1687 -61.2908 -178.4692 -57.886 61.8525 1.3974 121.9806 -118.2809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2001.7668275129 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= 1.23D-06 NBF= 638 NBsUse= 638 1.00D-06 EigRej= -1.00D+00 NBFU= 638 Berny optimization. local minimum Step number 29 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00158 0.00205 0.00263 0.00638 0.00759 0.00792 0.01009 0.01108 0.01399 0.01491 0.01589 0.01651 0.01834 0.01946 0.02064 0.02141 0.02423 0.02645 0.02888 0.03046 0.03525 0.03786 0.04064 0.04576 0.04898 0.05316 0.05501 0.05574 0.05894 0.05910 0.05954 0.06731 0.06909 0.07048 0.07071 0.07350 0.07440 0.07457 0.07664 0.07782 0.08175 0.08267 0.08623 0.09410 0.09839 0.10236 0.10410 0.11404 0.12400 0.14124 0.15193 0.15981 0.15984 0.15997 0.16000 0.16001 0.16002 0.16003 0.16007 0.16014 0.16029 0.16072 0.16109 0.16170 0.16199 0.17061 0.18306 0.18721 0.22326 0.22423 0.23254 0.23349 0.23676 0.24560 0.24758 0.24905 0.24990 0.25142 0.25614 0.26051 0.26722 0.28960 0.30544 0.31234 0.31416 0.31773 0.32489 0.32631 0.32843 0.34318 0.34389 0.34414 0.34427 0.34441 0.34544 0.34614 0.34646 0.34651 0.34663 0.34779 0.34796 0.34863 0.34902 0.35032 0.35121 0.35157 0.35215 0.35375 0.35405 0.35539 0.35905 0.36685 0.36867 0.37362 0.38026 0.38849 0.40169 0.42929 0.43362 0.47701 0.51924 0.56738 0.58831 0.59576 0.98204 1.00301 1.01325 1.05451 -8.93766662e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 2.56569 2.72079 2.30501 2.29992 2.30719 2.71952 2.60813 2.67798 2.56535 2.75630 2.76057 2.85324 2.91260 2.86634 2.86758 2.89726 2.79843 2.04543 2.77838 2.04712 2.06802 2.06918 2.06088 2.06664 2.05842 2.06781 2.53756 2.05422 2.84937 2.84669 2.07232 2.06441 2.07229 2.07196 2.05983 2.07169 2.05183 2.05274 2.85353 2.06301 2.06791 2.76901 2.06371 2.06166 2.27251 2.01518 2.08193 2.16382 2.14652 1.93977 1.94329 2.13302 2.13304 2.09874 2.06602 2.01519 2.09407 1.97100 2.15038 1.97633 2.07582 1.97861 2.02154 2.12828 1.99393 2.16051 2.03795 1.94984 1.91878 1.91837 1.96821 1.88239 1.88557 1.88818 1.93289 1.96713 1.90714 1.89193 1.87895 1.88313 2.21054 2.02003 2.05262 2.14341 1.98036 2.15942 2.10830 2.18181 1.99307 1.93135 1.95741 1.93105 1.89145 1.85788 1.89131 1.92056 1.98609 1.92313 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2.04543 2.77839 2.04712 2.06802 2.06918 2.06088 2.06665 2.05842 2.06781 2.53757 2.05421 2.84937 2.84669 2.07232 2.06441 2.07229 2.07196 2.05982 2.07169 2.05183 2.05274 2.85352 2.06301 2.06791 2.76901 2.06371 2.06166 2.27251 2.01518 2.08192 2.16382 2.14653 1.93977 1.94331 2.13304 2.13306 2.09876 2.06600 2.01521 2.09407 1.97100 2.15038 1.97633 2.07582 1.97861 2.02154 2.12829 1.99392 2.16053 2.03793 1.94984 1.91878 1.91837 1.96821 1.88239 1.88557 1.88818 1.93290 1.96713 1.90714 1.89193 1.87895 1.88313 2.21058 2.02001 2.05259 2.14340 1.98037 2.15941 2.10829 2.18183 1.99306 1.93135 1.95741 1.93105 1.89145 1.85787 1.89131 1.92056 1.98610 1.92312 1.88445 1.85697 1.88768 1.89734 1.93877 1.86969 1.91519 1.90207 1.93958 2.19841 2.22622 1.85855 2.17160 2.24218 1.86915 1.79769 1.96203 1.95276 1.93549 1.90841 1.90522 1.97191 1.88868 1.88413 1.91920 1.92272 1.87416 3.12343 3.13838 3.15407 3.13474 -0.25227 2.89105 -1.94845 0.16057 2.28180 -1.37621 2.78351 0.65605 1.46747 -0.65601 -2.78347 -0.17613 2.96039 -3.05058 0.08595 0.12431 -3.03998 3.00187 -0.16243 -2.99219 0.17332 -0.24635 2.91916 -0.11922 -2.20348 1.92854 -2.86506 1.33387 -0.81729 -1.52048 2.63338 0.61010 1.18282 -0.94651 -2.96979 0.05879 2.64112 -2.48675 0.09558 -2.36237 0.07019 0.09183 2.52440 2.75686 -1.45683 0.65154 1.55132 -2.66237 -0.55400 -0.95080 1.11869 -3.05612 -2.54686 -0.42404 1.66940 -1.32099 0.80183 2.89528 1.14926 -3.01111 -0.91766 2.37504 -0.18602 -0.09219 -2.65324 2.40137 -0.73834 -2.61910 0.52437 -0.16785 2.97562 -1.06283 2.08051 0.18562 -2.95422 2.77200 -0.36784 -3.14000 -0.00323 -0.00032 3.13645 -2.11363 0.00072 2.11468 1.03229 -3.13654 -1.02258 -2.10353 0.01385 2.13733 1.03352 -3.13228 -1.00881 -3.12988 -1.02732 1.07445 0.01689 2.11945 -2.06196 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.001635 0.000305 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.155479e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 1.3577 1.4398 1.2198 1.2171 1.2209 1.4391 1.3802 1.4171 1.3575 1.4586 1.4608 1.5099 1.5413 1.5168 1.5175 1.5332 1.4809 1.0824 1.4703 1.0833 1.0943 1.095 1.0906 1.0936 1.0893 1.0942 1.3428 1.087 1.5078 1.5064 1.0966 1.0924 1.0966 1.0964 1.09 1.0963 1.0858 1.0863 1.51 1.0917 1.0943 1.4653 1.0921 1.091 1.2026 1.0664 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 44 119.2861 123.9779 122.9867 111.1407 111.3424 122.2129 122.2142 120.2492 118.3742 115.462 119.9816 112.9301 123.2079 113.2354 118.9359 113.3657 115.8255 121.9414 114.244 123.7879 116.7658 111.7178 109.9379 109.9147 112.77 107.8529 108.0352 108.1847 110.7466 112.7083 109.271 108.3993 107.6557 107.8955 126.6547 115.739 117.6062 122.8081 113.4663 123.7254 120.7968 125.0083 114.1944 110.6581 112.1513 110.641 108.372 106.4485 108.3643 110.0397 113.7945 110.1875 107.9708 106.3964 108.1568 108.71 111.0841 107.1254 109.7316 108.9799 111.1301 125.9593 127.5529 106.487 124.4234 128.4665 107.0951 102.9997 112.4163 111.8845 110.8958 109.3435 109.1616 112.982 108.2138 107.9527 109.9625 110.1633 107.3815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -2 178.9582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.8162 180.7151 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 -14.455 165.645 -111.635 9.2023 130.741 -78.8502 159.4833 37.5891 84.0804 -37.5861 -159.4803 -10.0916 169.6171 -174.7853 4.9234 7.1214 -174.1804 171.9934 -9.3083 -171.4366 9.9348 -14.121 167.2504 -6.8353 -126.255 110.4923 -164.1506 76.4297 -46.823 -87.1119 150.8859 34.9604 67.7649 -54.2373 -170.1627 3.3695 151.3265 -142.4811 5.4759 -135.3559 4.0205 5.2586 144.6349 157.9456 -83.4813 37.3193 88.8743 -152.5526 -31.752 -54.4859 64.0872 -175.1121 -145.9232 -24.2949 95.6513 -75.6856 45.9427 165.8889 65.8478 -172.5239 -52.5777 136.0791 -10.6586 -5.281 -152.0187 137.5568 -42.3363 -150.0944 30.0125 -9.6493 170.4576 -60.8906 119.2104 10.6398 -169.2592 158.8284 -21.0705 -179.912 -0.186 -0.0207 179.7053 -121.1015 0.0415 121.1627 59.1445 -179.7124 -58.5912 -120.5428 0.7733 122.4403 59.1992 -179.4848 -57.8177 -179.3264 -58.8586 61.5647 0.971 121.4388 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0498431831 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:.1011,1.113,1.1597;-.3524,3.0378,.1026;2.612,-1.039,2.2764;2.195,1.7001,-1.3323;2.3305,.6232,.7115;3.4071,-.2362,-1.0218;-2.0567,.1436,-.9282;-2.4631,-.0313,.5063;-1.9625,1.3163,.0341;-3.109,.2599,-2.0034;-.805,-.5527,-1.4067;-3.8751,-.1522,.9235;-.6738,1.9169,.4196;-4.3782,-1.0476,1.7802;-5.8367,-1.0395,2.1286;-3.584,-2.1164,2.4662;1.4432,1.4843,1.4314;2.7762,-.5924,1.1673;2.6036,.785,-.6512;3.4997,-1.2346,.0173;3.6322,-.5674,-2.4107;2.591,-1.4374,-2.9532;1.725,-2.1563,-3.3739;-1.7533,-.6027,1.0924;-2.7198,2.0764,-.1269;-2.6989,.7592,-2.883;-3.4474,-.7306,-2.3138;-3.9829,.8254,-1.6834;-.2958,.0382,-2.1702;-.0936,-.7664,-.6102;-1.0725,-1.5089,-1.8611;-4.5612,.5711,.4918;-5.981,-.9053,3.2041;-6.3805,-.2466,1.6145;-6.3068,-1.9927,1.8722;-4.0132,-3.1005,2.2604;-2.5366,-2.1467,2.1714;-3.6215,-1.9861,3.5514;1.6443,2.5201,1.1706;1.6131,1.3509,2.4964;4.5328,-1.4651,.283;2.9975,-2.1674,-.2574;4.603,-1.0566,-2.4986;3.6973,.3525,-2.991;.9667,-2.8068,-3.75; 0.000000 2.242302 0.000000 3.490368 5.489344 0.000000 3.307473 3.215236 4.549627 0.000000 2.326194 3.660434 2.300260 2.314072 0.000000 4.184390 5.110484 3.486390 2.305360 2.213998 0.000000 3.155227 3.513358 5.784956 4.545696 4.708154 5.477862 0.000000 2.883017 3.746671 5.468671 5.298730 4.842507 6.069363 1.501162 0.000000 2.359424 2.358143 5.612633 4.393110 4.401064 5.688415 1.519870 1.513119 0.000000 4.586670 4.444175 7.261801 5.536860 6.090201 6.608277 1.508871 2.607716 2.565448 0.000000 3.190965 3.921064 5.047586 3.752428 3.962453 4.241508 1.510214 2.584742 2.628482 2.514898 0.000000 4.179304 4.822813 6.685747 6.735416 6.257462 7.538022 2.612034 1.477243 2.570118 3.053426 3.875015 0.000000 1.339590 1.208440 4.793911 3.368488 3.284052 4.834014 2.621712 2.646573 1.473079 3.813944 3.074332 3.844845 0.000000 5.011672 5.975909 7.007786 7.774590 6.995740 8.313879 3.760808 2.514580 3.804235 4.199540 4.813437 1.337428 4.935682 0.000000 6.389815 7.127909 8.450040 9.164735 8.454408 9.798951 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3.074786 1.094350 2.738139 4.123178 4.060881 5.344377 6.249243 6.237141 5.943533 6.649521 5.606787 6.778603 6.245847 5.422221 4.961946 4.316224 3.077059 0.000000 5.249511 5.523435 7.237039 6.255546 6.500311 6.734581 2.151992 3.079072 3.471844 1.094965 2.812610 3.342194 4.724842 4.289331 5.117858 5.112310 6.474348 6.813049 6.332715 6.966184 6.864596 5.861422 5.189444 3.826766 3.660736 1.769539 0.000000 4.972885 4.675450 7.644577 6.306025 6.660365 7.312283 2.184140 2.813110 2.708448 1.090568 3.488006 2.822832 4.084021 4.026742 4.699653 5.197381 6.273965 7.243725 6.595559 7.667978 7.614947 6.856670 6.405763 3.850577 2.384891 1.768031 1.770203 0.000000 3.414458 3.842576 5.060444 3.095000 3.700973 3.611765 2.162036 3.455200 3.051080 2.838549 1.093621 4.756633 3.219973 5.827117 7.139840 6.148288 4.079553 4.234619 3.166942 4.199789 3.808685 3.191856 3.123404 3.630253 3.772848 2.607444 3.264487 3.809263 0.000000 2.462164 3.916176 3.575927 3.526417 2.888455 3.423619 2.182969 2.718973 2.874109 3.484260 1.089267 4.129461 2.917434 4.931283 6.387674 4.882676 3.240323 3.042729 3.041043 3.392389 4.146150 3.747176 3.806477 2.373927 3.901379 3.777264 3.770848 4.340840 1.770456 0.000000 4.073203 5.079257 5.113309 4.626701 4.535781 4.436175 2.143841 3.137186 3.541215 2.713553 1.094239 4.204727 4.143445 5.005874 6.287676 5.158728 4.963095 4.582323 4.336129 4.507819 4.636123 3.681547 3.178950 3.187434 4.335315 2.970099 2.551957 3.749741 1.766145 1.765326 0.000000 4.794154 4.957751 7.375564 7.230941 6.900016 8.073992 2.907501 2.184669 2.783050 2.890932 4.356131 1.087044 4.160161 2.082706 2.639497 3.489358 6.226717 7.327602 7.289207 8.098308 8.713229 8.107148 7.763180 3.109294 2.531484 3.862255 3.249508 2.260897 5.058272 4.782949 4.681599 0.000000 6.765206 7.503978 8.521275 9.872919 8.860801 10.326359 5.828741 4.537284 5.595541 6.111220 6.989482 3.205310 6.618144 2.154714 1.096623 2.793789 8.084411 8.940616 9.647143 9.930453 11.190585 10.646851 10.312339 4.769164 5.555584 7.166278 6.135570 5.603494 7.921643 7.044728 7.147175 3.410633 0.000000 6.693472 7.067410 8.870755 9.431658 8.823507 10.078388 5.053426 4.090869 4.986617 4.934288 6.373483 2.611092 6.254572 2.170051 1.092441 3.482720 8.109357 9.058889 9.373123 9.895229 10.764863 10.092042 9.651022 4.690914 4.738214 5.940841 4.941478 4.257657 7.198513 6.696893 6.490489 2.300411 1.775159 0.000000 7.151765 8.007976 8.691119 9.950563 9.059921 10.196075 5.565397 4.536607 5.801459 5.598247 6.609061 3.205448 7.016359 2.154488 1.096607 2.789346 8.525562 9.024486 9.687473 9.788509 10.884569 10.137002 9.624929 4.827554 5.850416 6.674789 5.320147 5.205200 7.576369 6.810716 6.505029 3.410904 1.756744 1.775061 0.000000 5.889379 7.400427 6.551885 8.723462 7.399904 8.497529 4.977414 3.840548 5.346222 5.591443 5.527165 3.233858 6.235829 2.145547 2.784272 1.096432 7.082025 7.058813 8.182147 7.816153 9.305446 8.675649 8.292523 3.530275 5.860687 6.648991 5.299357 5.656606 6.611808 5.372795 5.376634 4.110316 3.141696 3.785421 2.593751 0.000000 4.203057 5.899728 4.948253 7.168222 5.716183 7.013801 3.961787 2.709319 4.102367 4.983187 4.388898 2.718515 4.720047 2.186855 3.493500 1.090014 5.339275 5.445395 6.598725 6.359297 7.964640 7.534028 7.356399 2.043693 4.807595 5.953740 4.966225 5.185711 5.444155 4.010039 4.508434 3.794750 3.800104 4.337277 3.800913 1.768548 0.000000 5.433657 6.873404 6.339450 8.656885 7.174484 8.673054 5.288656 3.858522 5.141821 6.121617 5.995562 3.245317 5.805193 2.147305 2.776023 1.096292 6.564332 6.968534 8.155261 8.010447 9.681407 9.285061 9.098940 3.466951 5.585298 7.160302 6.131692 6.040567 7.024791 5.685162 6.154435 4.121162 2.589657 3.782681 3.119569 1.755742 1.770520 0.000000 2.092041 2.317738 3.902169 2.641235 2.074857 3.950092 4.793926 4.867309 3.952173 6.068745 4.538819 6.163776 2.506554 7.036907 8.394573 7.064279 1.085783 3.344622 2.678470 4.373003 5.138268 5.808757 6.541200 4.567296 4.585540 6.086276 6.880137 6.491875 4.387698 3.948794 5.561355 6.612114 8.675107 8.590038 9.188214 7.952070 6.231974 7.374189 0.000000 2.043037 3.516928 2.648334 3.897279 2.065876 4.283671 5.117045 4.760198 4.368177 6.580279 4.830480 5.966515 3.155833 6.532369 7.923064 6.209836 1.086263 2.659813 3.365863 4.083420 5.689208 6.300928 6.976275 4.110935 5.178190 6.856328 7.229961 7.013423 5.040402 3.953304 5.712732 6.653692 8.075509 8.332520 8.654652 7.072373 5.303982 6.368727 1.791435 0.000000 5.168261 6.737833 2.815889 4.277192 3.073874 2.129233 6.626058 6.969485 6.964333 7.839880 5.316112 8.352295 6.212755 8.863185 10.362939 8.254661 4.441070 2.155897 3.120637 1.091695 3.000403 3.799611 4.688605 6.235795 7.983985 7.855646 8.028903 8.758396 5.267095 4.468013 5.539859 9.140117 10.825126 10.881531 10.703696 8.613476 7.174665 8.780214 5.057681 4.647197 0.000000 4.536317 6.215532 2.807627 4.118195 3.038556 2.124795 5.256238 5.685006 5.887515 6.379922 3.870413 7.015841 5.472172 7.524772 8.998958 6.985406 4.316126 2.138291 3.016763 1.094290 2.799689 2.878033 3.423996 5.012814 6.927391 6.470676 6.430906 7.345683 3.986347 3.105745 3.895337 7.797024 9.569891 9.497800 9.254744 7.246493 5.948123 7.660750 5.078557 4.716316 1.781434 0.000000 6.243449 7.100784 5.215946 3.855740 4.299942 2.079402 6.832045 7.720122 7.420959 7.636471 5.387423 9.144455 6.809336 9.932508 11.387766 9.672818 5.678137 4.152155 3.294984 2.785244 1.092066 2.105311 3.212047 7.328178 8.281425 7.280362 7.808071 8.647406 4.844540 5.030145 5.493150 9.696576 12.046698 11.691857 11.711371 9.995378 8.678040 10.405277 5.929092 6.327955 2.830171 3.031316 0.000000 5.611616 5.941413 5.581483 2.602713 3.963027 2.075271 6.088828 7.135493 6.529406 6.776736 4.813934 8.570424 5.869678 9.540341 10.957547 9.530711 5.104855 4.377872 2.607045 3.428223 1.090983 2.106991 3.216940 6.945884 7.246181 6.255174 7.133781 7.713665 4.002388 4.662730 5.149798 8.963943 11.636229 11.114635 11.392738 9.979573 8.600803 10.277698 5.091959 5.957775 3.855786 3.812428 1.759173 0.000000 6.465439 7.229210 6.600681 5.329302 5.891969 4.495355 5.002386 6.190442 6.306795 5.096652 3.738353 7.241056 6.592321 8.009874 9.211088 8.059008 6.852382 5.781498 5.080777 4.855530 3.734029 2.268929 1.066386 6.180834 7.003772 4.769204 4.767308 6.171797 3.429764 4.159108 3.075335 7.602558 10.125466 9.370183 9.277490 8.089363 7.362175 9.065597 7.293563 7.683175 5.579414 4.150166 4.238888 4.241842 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:-.16,-1.4979,.7525;-.2544,-1.0484,2.9695;1.6058,-2.4354,-1.9839;2.7888,-.045,1.7453;2.0856,-1.5437,.0978;3.5847,.0215,-.4359;-1.482,1.3102,.5728;-2.3976,.1939,.131;-1.7249,.1078,1.506;-2.0598,2.6303,1.0462;-.1459,1.4674,-.1292;-3.8703,.3325,.0612;-.6582,-.8487,1.8359;-4.6722,-.1156,-.9182;-6.163,.1012,-.8553;-4.2066,-.8509,-2.1479;1.0795,-2.2205,.8729;2.2022,-1.6474,-1.2735;2.8309,-.4446,.5924;3.1982,-.5955,-1.6997;4.2728,1.3088,-.3761;3.4325,2.4274,-.8117;2.7251,3.3282,-1.178;-1.9499,-.4586,-.6076;-2.3438,.3306,2.3667;-1.3315,3.1527,1.6741;-2.2816,3.2703,.1859;-2.9766,2.5068,1.6239;.6187,1.8215,.568;.2037,.5399,-.5807;-.2411,2.2134,-.924;-4.3354,.8537,.8941;-6.6947,-.8577,-.8771;-6.4631,.6409,.0459;-6.5084,.6677,-1.7284;-4.4949,-.2965,-3.0488;-3.1291,-1.0118,-2.1824;-4.7002,-1.8275,-2.2143;1.396,-2.2831,1.9096;.9156,-3.2089,.4531;4.0454,-1.0488,-2.218;2.7077,.118,-2.3689;5.1659,1.2478,-1.0014;4.6044,1.4654,.6514;2.0961,4.1288,-1.4951; 0.3870515 0.1521039 0.1450510 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= 658 657 658 658 658 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= 1.37D-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= 658 658 658 658 658 MxSgAt= 45 MxSgA2= 45. 1 7.38310156e-01 8.97851622e-01 -2.37515960e+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 -0.002709579 -0.011268743 0.005129051 0.004754062 0.016888397 -0.004019632 -0.002440350 -0.006445936 0.015345445 -0.005183301 0.012068015 -0.008882133 -0.001569380 0.001863356 0.004951925 0.004053566 0.000354010 -0.001974262 0.001211347 -0.003939821 -0.006452596 -0.002411106 -0.006334712 0.006399113 0.000550745 0.009544028 0.002558102 -0.003447194 0.000967637 -0.002953694 0.003885925 -0.002305871 -0.000930529 -0.000164728 0.002634979 -0.000923487 -0.011723924 -0.005579906 -0.002584708 -0.000905248 -0.000600065 0.000571269 -0.003759632 0.000636472 0.000277707 0.003203685 -0.002596481 0.001474380 0.008760243 0.007996727 0.007301357 0.002763430 0.000019338 -0.007288651 0.003037808 -0.002473815 -0.000477847 0.003369625 -0.007210248 0.002731614 0.002952172 -0.001711725 -0.007385466 -0.000819723 -0.000528281 -0.002132261 -0.001913543 -0.002627076 -0.000979086 0.000636241 0.001444169 -0.000359145 0.001389765 0.000312961 0.000165582 0.001425015 0.000823463 -0.001557836 -0.000244004 -0.002248509 -0.000303460 -0.000792015 0.000621752 0.000758202 0.000867610 0.001274056 -0.000937875 0.000795013 0.001850829 0.001912878 -0.000896118 -0.001511521 -0.000869226 -0.000060703 0.000319933 -0.000434421 0.000122822 0.000066933 0.002346821 -0.000477775 0.001319458 -0.000907094 -0.000537650 -0.002237898 -0.000460055 -0.001256808 -0.001707515 -0.000464246 0.001093717 0.000319124 -0.000515353 -0.000599580 0.000373949 0.001959572 -0.002171394 -0.000267010 -0.002342123 -0.000630760 -0.002011641 0.000205822 0.000506896 0.000134898 0.000875747 -0.000987692 0.000082583 -0.000063782 0.001154483 -0.000920241 0.000512976 -0.001057095 0.001544530 0.000371421 0.000225132 0.001065418 0.000349990 0.016888397 0.003924534 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1071.77455507267 -1071.77501773785 -0.000462665177 -1071.77502035399 -0.000002616138 -1071.77502134918 -0.000000995190 -1071.77502167808 -0.000000328903 -1071.77502170096 -0.000000022884 -1071.77502170383 -0.000000002862 -1071.77502170432 -0.000000000496 -1071.77502170417 0.000000000155 -1071.77502170431 -0.000000000147 -1071.77502170427 0.000000000047 -1071.77502170 11 1.067264644843e+03 -6.495357570027e+03 2.358151855714e+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) PT247030.500S Wed Oct 9 22:00:12 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 0.015074 -0.369652 -0.443075 -0.441990 0.059591 0.140876 0.774231 0.303992 -0.445762 -0.429720 -1.083789 -0.181265 0.064329 0.052354 -0.605361 -0.777261 -0.052843 0.257830 0.001206 -0.298733 -0.711611 1.303943 -1.180240 0.184513 0.199196 0.162722 0.158731 0.153410 0.173484 0.161005 0.161944 0.138928 0.157388 0.149493 0.158719 0.161169 0.149792 0.162900 0.222656 0.226321 0.235680 0.243691 0.234680 0.239004 0.212450 -0.00000 -19.18011 -19.13349 -19.12440 -19.12337 -14.38348 -14.36952 -10.32918 -10.31832 -10.31320 -10.27648 -10.24090 -10.22922 -10.19900 -10.18835 -10.18566 -10.18419 -10.17571 -10.17490 -10.16078 -10.15626 -10.15553 -10.15494 -10.15388 -1.12399 -1.09860 -1.07324 -1.03647 -1.00112 -0.94665 -0.88486 -0.81060 -0.80588 -0.76606 -0.74952 -0.73484 -0.71828 -0.69707 -0.68811 -0.68582 -0.65267 -0.64162 -0.60584 -0.57805 -0.55748 -0.54705 -0.54174 -0.53060 -0.51913 -0.50412 -0.49945 -0.49577 -0.48531 -0.47824 -0.47048 -0.46536 -0.46107 -0.45059 -0.44246 -0.43813 -0.43510 -0.42948 -0.42668 -0.42223 -0.40691 -0.40320 -0.39799 -0.38786 -0.37840 -0.37759 -0.37593 -0.36890 -0.36268 -0.34977 -0.33974 -0.32845 -0.32296 -0.32033 -0.30985 -0.30287 -0.29955 -0.29156 -0.28912 -0.28051 -0.27483 -0.22674 -0.03407 -0.02017 0.00139 0.00461 0.00902 0.01299 0.01785 0.01920 0.02182 0.02692 0.03068 0.03442 0.04166 0.04213 0.04643 0.04714 0.05212 0.05437 0.05644 0.06216 0.06356 0.06606 0.07248 0.07572 0.07735 0.07997 0.08328 0.08808 0.08928 0.09404 0.09601 0.10435 0.10789 0.11042 0.11371 0.11489 0.11540 0.11975 0.12449 0.12542 0.13236 0.13354 0.13623 0.13830 0.13924 0.14561 0.14634 0.15153 0.15401 0.15851 0.15949 0.16269 0.16414 0.16657 0.16870 0.17482 0.17638 0.17737 0.18024 0.18325 0.18407 0.18875 0.18961 0.19529 0.19616 0.19965 0.20499 0.20602 0.20786 0.21055 0.21267 0.21343 0.21634 0.22275 0.22465 0.22629 0.22928 0.23488 0.23586 0.23632 0.23656 0.23912 0.24189 0.24588 0.24784 0.24871 0.25362 0.25451 0.25800 0.26111 0.26351 0.26783 0.26827 0.27610 0.27797 0.28297 0.28492 0.28511 0.28843 0.29178 0.29604 0.29783 0.30311 0.30762 0.31020 0.31188 0.31564 0.31720 0.32246 0.32356 0.32451 0.32615 0.33181 0.33461 0.33804 0.34363 0.34807 0.35108 0.35359 0.35779 0.36077 0.36337 0.37112 0.37477 0.37890 0.38887 0.39839 0.39872 0.40340 0.40783 0.41437 0.42165 0.42634 0.43314 0.43602 0.43816 0.44307 0.44617 0.45099 0.45767 0.45903 0.46394 0.47369 0.47502 0.48656 0.50153 0.50991 0.51167 0.51807 0.52506 0.53382 0.54658 0.55494 0.55831 0.56565 0.56841 0.57691 0.58231 0.58779 0.59505 0.60049 0.60458 0.61099 0.61781 0.62274 0.62609 0.63339 0.64041 0.64319 0.64643 0.65775 0.66060 0.66413 0.66854 0.67417 0.67683 0.67894 0.68275 0.68721 0.69422 0.69812 0.70050 0.70460 0.71072 0.71276 0.71922 0.72229 0.72394 0.72777 0.73087 0.73271 0.73485 0.73947 0.74327 0.74989 0.75394 0.76500 0.76838 0.77295 0.77679 0.78136 0.78404 0.78982 0.79468 0.80170 0.80356 0.81417 0.82872 0.83621 0.83977 0.84774 0.86395 0.86720 0.87774 0.88417 0.90009 0.90142 0.91983 0.93530 0.93847 0.94668 0.94852 0.96388 0.98014 0.99189 0.99423 1.00312 1.01908 1.02123 1.03051 1.03461 1.04620 1.06344 1.06922 1.07732 1.08225 1.08998 1.09910 1.11356 1.13004 1.13366 1.14765 1.15694 1.16131 1.16883 1.17101 1.18536 1.19546 1.20062 1.20641 1.21425 1.21702 1.22570 1.24233 1.24573 1.26074 1.26720 1.27491 1.28429 1.29051 1.30265 1.31226 1.31629 1.33084 1.33625 1.35034 1.36908 1.38076 1.39086 1.39312 1.39979 1.40693 1.42303 1.42638 1.42935 1.43704 1.44587 1.46194 1.47099 1.47415 1.47776 1.49032 1.49298 1.50094 1.51257 1.52412 1.53038 1.53203 1.54721 1.55542 1.56378 1.56833 1.58150 1.58809 1.59006 1.59720 1.60106 1.60478 1.61098 1.61822 1.62299 1.62842 1.63066 1.64164 1.65464 1.65939 1.66339 1.67035 1.67615 1.68907 1.70033 1.70330 1.70640 1.71176 1.71386 1.71842 1.73002 1.73349 1.73715 1.75273 1.75979 1.76687 1.77119 1.77331 1.78624 1.78766 1.79814 1.80843 1.81811 1.82493 1.83293 1.83945 1.84678 1.84935 1.85330 1.86655 1.88480 1.89203 1.91319 1.91931 1.92735 1.92988 1.95247 1.96283 1.97103 1.98174 1.99022 1.99920 2.00922 2.01805 2.02482 2.03821 2.04412 2.05459 2.06355 2.07687 2.08562 2.09585 2.10739 2.11119 2.12717 2.14949 2.15395 2.16780 2.18107 2.19047 2.20236 2.21077 2.21995 2.22628 2.23131 2.24053 2.25682 2.29009 2.31704 2.32834 2.35092 2.36098 2.38218 2.38907 2.39953 2.41525 2.43136 2.44052 2.44518 2.45577 2.46282 2.47857 2.48987 2.51037 2.51192 2.51983 2.52768 2.52980 2.53198 2.54339 2.54678 2.55485 2.56110 2.56255 2.57019 2.58421 2.59142 2.60586 2.61228 2.61616 2.62121 2.63185 2.64203 2.65104 2.65796 2.67334 2.68198 2.68734 2.69495 2.70407 2.71529 2.72346 2.73269 2.74341 2.75527 2.77394 2.77940 2.78112 2.79522 2.80326 2.81044 2.82446 2.83283 2.84441 2.85885 2.87129 2.87381 2.87833 2.88658 2.89030 2.90051 2.90451 2.90996 2.91749 2.92557 2.93676 2.95476 2.95991 2.96647 2.97835 2.98121 2.99573 3.00500 3.01647 3.03118 3.03768 3.04971 3.06456 3.07412 3.08415 3.09819 3.10734 3.13138 3.16203 3.16974 3.18309 3.21319 3.22552 3.24500 3.24967 3.27844 3.30015 3.33660 3.34200 3.35607 3.35906 3.36183 3.40564 3.44379 3.46943 3.50526 3.52618 3.53706 3.54623 3.57442 3.58587 3.58950 3.66384 3.68992 3.69346 3.71434 3.75546 3.76900 3.77413 3.81381 3.83490 3.83609 3.83932 3.84685 3.85736 3.86117 3.86905 3.86970 3.89837 3.93226 3.95482 4.02646 4.07905 4.10141 4.11393 4.13808 4.16058 4.17708 4.28020 4.31380 4.40416 4.56298 4.59670 4.69380 4.89732 4.94351 5.07493 5.08583 5.09074 5.11061 5.13097 5.22253 5.23595 5.33902 5.40772 5.65570 5.76329 5.84367 5.89332 23.57089 23.70291 23.80116 23.82156 23.85566 23.86818 23.88224 23.89481 23.89841 23.91102 23.94343 23.98087 23.99837 24.01356 24.02781 24.25015 25.12806 35.49815 35.59844 49.91412 50.00226 50.02402 50.05561 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 -0.010580 -0.381048 -0.433515 -0.444722 0.066701 0.136570 0.766467 0.346957 -0.456187 -0.403320 -1.031103 -0.316043 0.026040 0.120292 -0.598893 -0.761741 -0.092218 0.270388 0.008762 -0.311689 -0.723580 1.367912 -1.232015 0.185637 0.198559 0.165587 0.162375 0.153970 0.177012 0.163528 0.163421 0.139602 0.159048 0.151165 0.159699 0.164784 0.152301 0.161560 0.223860 0.229908 0.238615 0.246360 0.236666 0.239646 0.213260 -0.00000 7.40648222e-01 1.26764922e+00 -2.45418698e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8825 3.2220 -6.2379 7.2689 -106.8702 -135.2307 -159.0360 -2.8154 -11.5961 -5.5678 26.8421 -1.5184 -25.3237 -2.8154 -11.5961 -5.5678 90.5512 4.7737 -56.0215 1.8817 -12.0505 -53.9171 -15.0106 29.2636 20.2968 -19.4832 -6820.8918 -1992.0793 -1864.1049 -18.0243 -138.4482 -33.7687 -140.8243 -32.1806 15.8051 -1662.7373 -1487.6055 -669.6364 53.4425 41.3725 -11.8005 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1071.7750217 1.696E-9 2.569E-6 20.4373912,-15.6785565,-4.7588347,-3.2242381,-4.3502986,10.0227303 C01[X(C17H22N2O4)] 0.6402143 -2.6821671 -0.7580459 -0.000000163 0.000005735 -0.000002586 0.000002050 0.000000032 -0.000004002 0.000001139 0.000002704 -0.000001031 0.000000828 -0.000007610 -0.000000430 -0.000002602 0.000003148 -0.000001749 -0.000000577 -0.000001394 0.000000484 -0.000001042 0.000002901 0.000000549 -0.000003660 0.000001245 -0.000000090 0.000002984 -0.000003672 -0.000002675 -0.000001721 -0.000001887 0.000000045 -0.000000384 -0.000002904 0.000001238 0.000002472 0.000000201 0.000000836 0.000001301 -0.000002279 -0.000000727 0.000002252 0.000003697 0.000004835 0.000000467 0.000002946 0.000004092 0.000001229 0.000002121 0.000003466 0.000002465 -0.000002297 -0.000003398 0.000000551 0.000000293 -0.000001017 -0.000000437 0.000005782 -0.000009704 0.000000266 0.000001323 -0.000001370 -0.000002008 -0.000002782 -0.000002739 -0.000001806 -0.000003471 -0.000001227 -0.000001239 -0.000004680 0.000000350 0.000001213 0.000000957 -0.000000108 -0.000000525 0.000000077 -0.000001357 -0.000001691 -0.000003334 0.000000274 -0.000000942 -0.000002283 0.000002393 -0.000000488 -0.000001743 0.000001660 -0.000000839 -0.000001761 -0.000000739 -0.000000820 -0.000000212 -0.000000865 -0.000001461 -0.000001452 0.000002626 -0.000000047 -0.000000238 0.000000755 0.000001672 0.000003744 0.000003586 0.000001066 0.000001915 0.000003529 0.000001206 0.000002607 0.000005256 0.000001630 0.000002906 0.000004648 0.000000618 0.000003260 0.000003869 0.000001498 0.000004409 0.000002882 0.000000080 0.000002260 -0.000004491 0.000001315 0.000003051 -0.000003189 0.000000010 -0.000000067 -0.000001204 -0.000000341 -0.000000603 0.000000351 -0.000002006 -0.000004070 -0.000001550 -0.000001131 -0.000003825 -0.000003147 -0.000002382 -0.000004749 0.000001669 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:.0884,1.1338,1.206;-.4147,3.1251,.2534;2.3844,-1.1494,2.2066;2.3283,1.7879,-1.3134;2.3122,.6092,.7029;3.3396,-.2883,-1.0637;-1.9671,.1086,-.8889;-2.45,-.0328,.5346;-1.962,1.3354,.0441;-2.963,.1628,-2.0318;-.6586,-.5552,-1.2759;-3.877,-.1977,.8944;-.712,1.9665,.4924;-4.3804,-1.04,1.8111;-5.8644,-1.1009,2.0711;-3.567,-1.9895,2.6514;1.4599,1.5044,1.44;2.6273,-.6699,1.1147;2.6321,.7994,-.6645;3.3154,-1.3382,-.0515;3.605,-.5705,-2.4723;2.5353,-1.3399,-3.1131;1.6466,-1.9757,-3.6153;-1.7402,-.5363,1.1783;-2.7231,2.0715,-.1847;-2.5065,.6442,-2.9021;-3.2522,-.8524,-2.3229;-3.8684,.7147,-1.7769;-.127,.042,-2.0221;.0027,-.7094,-.4242;-.8674,-1.5329,-1.7208;-4.5766,.4328,.3517;-6.0832,-.8697,3.1205;-6.4218,-.4036,1.4414;-6.2474,-2.1123,1.8896;-3.8887,-3.0218,2.47;-2.4945,-1.9338,2.4646;-3.7388,-1.7944,3.7164;1.6465,2.5277,1.1288;1.6487,1.3775,2.5022;4.3171,-1.6716,.2264;2.7258,-2.2019,-.3738;4.5485,-1.1164,-2.5391;3.7426,.3821,-2.9859;.8555,-2.5327,-4.0638; Gaussian 16 GINC-DEPAZ10 APULGAR Optimization Imiprothrin_RR CONF273 water 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:.0884,1.1338,1.206;-.4147,3.1251,.2534;2.3844,-1.1494,2.2066;2.3283,1.7879,-1.3134;2.3122,.6092,.7029;3.3396,-.2883,-1.0637;-1.9671,.1086,-.8889;-2.45,-.0328,.5346;-1.962,1.3354,.0441;-2.963,.1628,-2.0318;-.6586,-.5552,-1.2759;-3.877,-.1977,.8944;-.712,1.9665,.4924;-4.3804,-1.04,1.8111;-5.8644,-1.1009,2.0711;-3.567,-1.9895,2.6514;1.4599,1.5044,1.44;2.6273,-.6699,1.1147;2.6321,.7994,-.6645;3.3154,-1.3382,-.0515;3.605,-.5705,-2.4723;2.5353,-1.3399,-3.1131;1.6466,-1.9757,-3.6153;-1.7402,-.5363,1.1783;-2.7231,2.0715,-.1847;-2.5065,.6442,-2.9021;-3.2521,-.8524,-2.3229;-3.8684,.7147,-1.7769;-.127,.042,-2.0221;.0027,-.7094,-.4242;-.8674,-1.5329,-1.7208;-4.5766,.4328,.3517;-6.0832,-.8697,3.1205;-6.4218,-.4036,1.4414;-6.2474,-2.1123,1.8896;-3.8887,-3.0218,2.47;-2.4945,-1.9338,2.4646;-3.7388,-1.7944,3.7164;1.6465,2.5277,1.1288;1.6487,1.3775,2.5022;4.3171,-1.6716,.2264;2.7258,-2.2019,-.3738;4.5485,-1.1164,-2.5391;3.7426,.3821,-2.9859;.8555,-2.5327,-4.0638; Optimization Imiprothrin_RR CONF273 water 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 1.3577 1.4398 1.2198 1.2171 1.2209 1.4391 1.3802 1.4171 1.3575 1.4586 1.4608 1.5099 1.5413 1.5168 1.5175 1.5332 1.4809 1.0824 1.4703 1.0833 1.0943 1.095 1.0906 1.0936 1.0893 1.0942 1.3428 1.087 1.5078 1.5064 1.0966 1.0924 1.0966 1.0964 1.09 1.0963 1.0858 1.0863 1.51 1.0917 1.0943 1.4653 1.0921 1.091 1.2026 1.0664 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 44 119.2861 123.9779 122.9867 111.1407 111.3424 122.2129 122.2142 120.2492 118.3742 115.462 119.9816 112.9301 123.2079 113.2354 118.9359 113.3657 115.8255 121.9414 114.244 123.7879 116.7658 111.7178 109.9379 109.9147 112.77 107.8529 108.0352 108.1847 110.7466 112.7083 109.271 108.3993 107.6557 107.8955 126.6547 115.739 117.6062 122.8081 113.4663 123.7254 120.7968 125.0083 114.1944 110.6581 112.1513 110.641 108.372 106.4485 108.3643 110.0397 113.7945 110.1875 107.9708 106.3964 108.1568 108.71 111.0841 107.1254 109.7316 108.9799 111.1301 125.9593 127.5529 106.487 124.4234 128.4665 107.0951 102.9997 112.4163 111.8845 110.8958 109.3435 109.1616 112.982 108.2138 107.9527 109.9625 110.1633 107.3815 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -2 178.9582 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.8162 180.7151 179.607 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 -14.455 165.645 -111.635 9.2023 130.741 -78.8502 159.4833 37.5891 84.0804 -37.5861 -159.4803 -10.0916 169.6171 -174.7853 4.9234 7.1214 -174.1804 171.9934 -9.3083 -171.4366 9.9348 -14.121 167.2504 -6.8353 -126.255 110.4923 -164.1506 76.4297 -46.823 -87.1119 150.8859 34.9604 67.7649 -54.2373 -170.1627 3.3695 151.3265 -142.4811 5.4759 -135.3559 4.0205 5.2586 144.6349 157.9456 -83.4813 37.3193 88.8743 -152.5526 -31.752 -54.4859 64.0872 -175.1121 -145.9232 -24.2949 95.6513 -75.6856 45.9427 165.8889 65.8478 -172.5239 -52.5777 136.0791 -10.6586 -5.281 -152.0187 137.5568 -42.3363 -150.0944 30.0125 -9.6493 170.4576 -60.8906 119.2104 10.6398 -169.2592 158.8284 -21.0705 -179.912 -0.186 -0.0207 179.7053 -121.1015 0.0415 121.1627 59.1445 -179.7124 -58.5912 -120.5428 0.7733 122.4403 59.1992 -179.4848 -57.8177 -179.3264 -58.8586 61.5647 0.971 121.4388 -118.1379 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00011 0.00081 0.00117 0.00184 0.00191 0.00244 0.00273 0.00313 0.00416 0.00522 0.00677 0.00831 0.01478 0.01767 0.01860 0.01901 0.02053 0.02159 0.02451 0.02707 0.02917 0.03074 0.03367 0.04095 0.04294 0.04359 0.04481 0.04549 0.04605 0.04702 0.04921 0.05111 0.05429 0.05545 0.05556 0.05723 0.05748 0.05866 0.06218 0.06271 0.06362 0.06541 0.07495 0.07612 0.08462 0.09103 0.09476 0.09638 0.09828 0.10023 0.11866 0.12003 0.12033 0.12373 0.12430 0.13206 0.13642 0.13780 0.14011 0.14062 0.14226 0.14381 0.14619 0.14645 0.14674 0.15009 0.15683 0.15906 0.16513 0.17013 0.17930 0.18067 0.18734 0.19128 0.19348 0.21168 0.21349 0.22082 0.22326 0.23253 0.24755 0.25103 0.25930 0.26202 0.26485 0.26860 0.28403 0.29740 0.30248 0.30990 0.31477 0.31806 0.32263 0.32316 0.32424 0.32862 0.33015 0.33140 0.33232 0.33294 0.33400 0.33537 0.33672 0.33881 0.34036 0.34101 0.34201 0.34450 0.34609 0.34779 0.34866 0.35046 0.35180 0.35350 0.35538 0.36387 0.37142 0.37443 0.38688 0.40239 0.40718 0.43542 0.45944 0.60807 0.67167 0.76733 0.77661 0.79507 1.08479 Angle between quadratic step and forces= 84.07 degrees. 1 2 3 0.00501025 0.00001147 0.00000000 0.00000618 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 2.56569 2.72079 2.30501 2.29992 2.30719 2.71952 2.60813 2.67798 2.56535 2.75630 2.76057 2.85324 2.91260 2.86634 2.86758 2.89726 2.79843 2.04543 2.77838 2.04712 2.06802 2.06918 2.06088 2.06664 2.05842 2.06781 2.53756 2.05422 2.84937 2.84669 2.07232 2.06441 2.07229 2.07196 2.05983 2.07169 2.05183 2.05274 2.85353 2.06301 2.06791 2.76901 2.06371 2.06166 2.27251 2.01518 2.08193 2.16382 2.14652 1.93977 1.94329 2.13302 2.13304 2.09874 2.06602 2.01519 2.09407 1.97100 2.15038 1.97633 2.07582 1.97861 2.02154 2.12828 1.99393 2.16051 2.03795 1.94984 1.91878 1.91837 1.96821 1.88239 1.88557 1.88818 1.93289 1.96713 1.90714 1.89193 1.87895 1.88313 2.21054 2.02003 2.05262 2.14341 1.98036 2.15942 2.10830 2.18181 1.99307 1.93135 1.95741 1.93105 1.89145 1.85788 1.89131 1.92056 1.98609 1.92313 1.88445 1.85697 1.88769 1.89735 1.93878 1.86969 1.91518 1.90206 1.93959 2.19840 2.22622 1.85855 2.17160 2.24216 1.86916 1.79768 1.96203 1.95275 1.93550 1.90840 1.90523 1.97191 1.88869 1.88413 1.91921 1.92271 1.87416 3.12341 3.13838 3.15407 3.13473 -0.25229 2.89105 -1.94840 0.16061 2.28186 -1.37620 2.78351 0.65605 1.46748 -0.65600 -2.78346 -0.17613 2.96038 -3.05058 0.08593 0.12429 -3.04002 3.00185 -0.16246 -2.99213 0.17340 -0.24646 2.91907 -0.11930 -2.20357 1.92845 -2.86497 1.33395 -0.81721 -1.52039 2.63345 0.61017 1.18272 -0.94662 -2.96990 0.05881 2.64115 -2.48676 0.09557 -2.36241 0.07017 0.09178 2.52436 2.75667 -1.45702 0.65134 1.55115 -2.66255 -0.55418 -0.95096 1.11853 -3.05628 -2.54684 -0.42403 1.66943 -1.32096 0.80185 2.89531 1.14926 -3.01111 -0.91765 2.37503 -0.18603 -0.09217 -2.65323 2.40082 -0.73891 -2.61964 0.52382 -0.16841 2.97505 -1.06274 2.08061 0.18570 -2.95413 2.77208 -0.36775 -3.14006 -0.00325 -0.00036 3.13645 -2.11362 0.00073 2.11469 1.03227 -3.13657 -1.02261 -2.10387 0.01350 2.13699 1.03322 -3.13260 -1.00911 -3.12984 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0.00075 -0.00004 -0.00010 -0.00000 -0.00006 -0.00004 -0.00005 -0.00010 -0.00011 0.00024 0.00025 0.00041 0.00042 -0.00028 -0.00029 -0.00033 -0.00042 -0.00043 -0.00047 0.00064 0.00064 0.00066 0.00081 0.00082 0.00083 -0.00009 0.00012 -0.00019 0.00001 -0.00001 0.00022 -0.00030 -0.00007 0.00026 0.00023 0.00030 0.00009 0.00006 0.00013 0.00038 0.00035 0.00042 0.00029 0.00025 0.00029 0.00037 0.00032 0.00037 0.00012 0.00008 0.00012 -0.00020 -0.00008 -0.00014 -0.00002 0.00535 0.00522 0.00531 0.00518 0.00518 0.00504 0.00016 0.00022 0.00007 0.00013 -0.00005 0.00001 0.00037 0.00036 0.00050 0.00050 0.00001 0.00004 0.00002 0.00002 0.00005 0.00003 0.00182 0.00202 0.00184 0.00181 0.00201 0.00183 0.00014 0.00014 0.00017 0.00020 0.00020 0.00023 0.00004 -0.00005 -0.00001 0.00000 -0.00001 0.00005 0.00001 0.00002 -0.00002 0.00000 -0.00002 -0.00005 -0.00004 0.00001 0.00002 0.00019 -0.00010 -0.00001 -0.00003 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00002 0.00000 0.00003 -0.00001 0.00002 -0.00001 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-0.00011 0.00024 0.00025 0.00041 0.00042 -0.00028 -0.00029 -0.00033 -0.00042 -0.00043 -0.00047 0.00064 0.00064 0.00066 0.00081 0.00082 0.00083 -0.00009 0.00012 -0.00019 0.00001 -0.00001 0.00022 -0.00030 -0.00007 0.00026 0.00023 0.00030 0.00009 0.00006 0.00013 0.00038 0.00035 0.00042 0.00029 0.00025 0.00029 0.00037 0.00032 0.00037 0.00012 0.00008 0.00012 -0.00020 -0.00008 -0.00014 -0.00002 0.00535 0.00522 0.00531 0.00518 0.00518 0.00504 0.00016 0.00022 0.00007 0.00013 -0.00005 0.00001 0.00037 0.00036 0.00050 0.00050 0.00001 0.00004 0.00002 0.00002 0.00005 0.00003 0.00182 0.00202 0.00184 0.00181 0.00201 0.00183 0.00014 0.00014 0.00017 0.00020 0.00020 0.00023 2.56573 2.72074 2.30500 2.29992 2.30718 2.71956 2.60814 2.67800 2.56533 2.75630 2.76054 2.85320 2.91256 2.86635 2.86760 2.89746 2.79833 2.04542 2.77836 2.04712 2.06802 2.06918 2.06087 2.06664 2.05840 2.06781 2.53759 2.05420 2.84938 2.84668 2.07231 2.06441 2.07229 2.07196 2.05981 2.07168 2.05184 2.05273 2.85354 2.06300 2.06792 2.76900 2.06371 2.06166 2.27251 2.01518 2.08199 2.16376 2.14660 1.93974 1.94331 2.13299 2.13311 2.09889 2.06603 2.01521 2.09396 1.97092 2.15047 1.97627 2.07580 1.97849 2.02161 2.12833 1.99397 2.16037 2.03795 1.94990 1.91873 1.91838 1.96827 1.88239 1.88553 1.88820 1.93284 1.96714 1.90716 1.89192 1.87896 1.88315 2.21071 2.01998 2.05249 2.14340 1.98032 2.15947 2.10824 2.18195 1.99299 1.93137 1.95742 1.93103 1.89145 1.85787 1.89131 1.92063 1.98614 1.92300 1.88453 1.85698 1.88760 1.89743 1.93883 1.86957 1.91514 1.90207 1.93960 2.19838 2.22622 1.85857 2.17164 2.24214 1.86915 1.79765 1.96204 1.95275 1.93552 1.90838 1.90526 1.97195 1.88865 1.88415 1.91920 1.92269 1.87415 3.12341 3.13836 3.15408 3.13471 -0.25262 2.89078 -1.94685 0.16220 2.28342 -1.37531 2.78431 0.65685 1.46831 -0.65526 -2.78271 -0.17617 2.96028 -3.05058 0.08587 0.12425 -3.04008 3.00175 -0.16257 -2.99189 0.17365 -0.24604 2.91949 -0.11958 -2.20385 1.92812 -2.86539 1.33352 -0.81769 -1.51975 2.63410 0.61084 1.18353 -0.94580 -2.96907 0.05872 2.64126 -2.48696 0.09559 -2.36242 0.07039 0.09147 2.52428 2.75693 -1.45680 0.65165 1.55124 -2.66248 -0.55404 -0.95058 1.11888 -3.05586 -2.54655 -0.42378 1.66972 -1.32059 0.80217 2.89567 1.14938 -3.01103 -0.91754 2.37483 -0.18611 -0.09231 -2.65324 2.40617 -0.73369 -2.61433 0.52899 -0.16323 2.98009 -1.06258 2.08084 0.18577 -2.95400 2.77203 -0.36774 -3.13969 -0.00289 0.00014 3.13695 -2.11361 0.00076 2.11471 1.03228 -3.13653 -1.02258 -2.10205 0.01552 2.13882 1.03503 -3.13059 -1.00728 -3.12970 -1.02714 1.07468 0.01714 2.11970 -2.06166 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.022276 0.005011 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.315566e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 661 A 638 A 638 1004 661 85 85 1998.2006106958 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 -0.0505275790 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.264020 0.000000 3.388983 5.469967 0.000000 3.433928 3.430266 4.584854 0.000000 2.339506 3.737325 2.314914 2.335604 0.000000 4.212321 5.242161 3.514128 2.322826 2.232073 0.000000 3.108858 3.579618 5.486391 4.631513 4.593196 5.324410 0.000000 2.873192 3.767425 5.235745 5.437105 4.808216 6.011579 1.509872 0.000000 2.365338 2.375049 5.453529 4.522651 4.385222 5.654238 1.541282 1.533166 0.000000 4.553793 4.526662 6.948350 5.581665 5.958658 6.392409 1.516802 2.624464 2.585799 0.000000 3.093655 3.992831 4.662711 3.796504 3.754696 4.012725 1.517455 2.600007 2.648725 2.529203 0.000000 4.194584 4.841405 6.467728 6.879146 6.244496 7.478050 2.630931 1.480864 2.596256 3.086749 3.898212 0.000000 1.357707 1.219756 4.715367 3.540659 3.321523 4.890912 2.633431 2.649417 1.470258 3.832953 3.080396 3.855175 0.000000 5.006204 5.958270 6.777174 7.922511 6.981321 8.272117 3.799159 2.523964 3.822731 4.268908 4.859686 1.342820 4.922901 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6.611808 5.372795 5.376634 4.110316 3.141696 3.785421 2.593751 0.000000 4.203057 5.899728 4.948253 7.168222 5.716183 7.013801 3.961787 2.709319 4.102367 4.983187 4.388898 2.718515 4.720047 2.186855 3.493500 1.090014 5.339275 5.445395 6.598725 6.359297 7.964640 7.534028 7.356399 2.043693 4.807595 5.953740 4.966225 5.185711 5.444155 4.010039 4.508434 3.794750 3.800104 4.337277 3.800913 1.768548 0.000000 5.433657 6.873404 6.339450 8.656885 7.174484 8.673054 5.288656 3.858522 5.141821 6.121617 5.995562 3.245317 5.805193 2.147305 2.776023 1.096292 6.564332 6.968534 8.155261 8.010447 9.681407 9.285061 9.098940 3.466951 5.585298 7.160302 6.131692 6.040567 7.024791 5.685162 6.154435 4.121162 2.589657 3.782681 3.119569 1.755742 1.770520 0.000000 2.092041 2.317738 3.902169 2.641235 2.074857 3.950092 4.793926 4.867309 3.952173 6.068745 4.538819 6.163776 2.506554 7.036907 8.394573 7.064279 1.085783 3.344622 2.678470 4.373003 5.138268 5.808757 6.541200 4.567296 4.585540 6.086276 6.880137 6.491875 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0.000000 6.465439 7.229210 6.600681 5.329302 5.891969 4.495355 5.002386 6.190442 6.306795 5.096652 3.738353 7.241056 6.592321 8.009874 9.211088 8.059008 6.852382 5.781498 5.080777 4.855530 3.734029 2.268929 1.066386 6.180834 7.003772 4.769204 4.767308 6.171797 3.429764 4.159108 3.075335 7.602558 10.125466 9.370183 9.277490 8.089363 7.362175 9.065597 7.293563 7.683175 5.579414 4.150166 4.238888 4.241842 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:-.16,-1.4979,.7525;-.2544,-1.0484,2.9695;1.6058,-2.4354,-1.9839;2.7888,-.045,1.7453;2.0856,-1.5437,.0978;3.5847,.0215,-.4359;-1.482,1.3102,.5728;-2.3976,.1939,.131;-1.7249,.1078,1.506;-2.0598,2.6303,1.0462;-.1459,1.4674,-.1292;-3.8703,.3325,.0612;-.6582,-.8487,1.8359;-4.6722,-.1156,-.9182;-6.163,.1012,-.8553;-4.2066,-.8509,-2.1479;1.0795,-2.2205,.8729;2.2022,-1.6474,-1.2735;2.8309,-.4446,.5924;3.1982,-.5955,-1.6997;4.2728,1.3088,-.3761;3.4325,2.4274,-.8117;2.7251,3.3282,-1.178;-1.9499,-.4586,-.6076;-2.3438,.3306,2.3667;-1.3315,3.1527,1.6741;-2.2816,3.2703,.1859;-2.9766,2.5068,1.6239;.6187,1.8215,.568;.2037,.5399,-.5807;-.2411,2.2134,-.924;-4.3354,.8537,.8941;-6.6947,-.8577,-.8771;-6.4631,.6409,.0459;-6.5084,.6677,-1.7284;-4.4949,-.2965,-3.0488;-3.1291,-1.0118,-2.1824;-4.7002,-1.8275,-2.2143;1.396,-2.2831,1.9096;.9156,-3.2089,.4531;4.0454,-1.0488,-2.218;2.7077,.118,-2.3689;5.1659,1.2478,-1.0014;4.6044,1.4654,.6514;2.0961,4.1288,-1.4951; 0.3870515 0.1521039 0.1450510 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= 1.37D-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= 658 658 658 658 658 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1071.77502170418 -1071.77502170 1 1.067264644678e+03 -6.495357569761e+03 2.358151855613e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 13957 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= 780000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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= 1.94D+02 4.44D+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= 3.10D+01 8.47D-01. 135 vectors produced by pass 2 Test12= 4.70D-14 1.00D-09 XBig12= 3.40D-01 1.01D-01. 135 vectors produced by pass 3 Test12= 4.70D-14 1.00D-09 XBig12= 1.19D-03 3.00D-03. 135 vectors produced by pass 4 Test12= 4.70D-14 1.00D-09 XBig12= 3.65D-06 1.08D-04. 115 vectors produced by pass 5 Test12= 4.70D-14 1.00D-09 XBig12= 6.63D-09 4.59D-06. 35 vectors produced by pass 6 Test12= 4.70D-14 1.00D-09 XBig12= 1.00D-11 3.15D-07. 3 vectors produced by pass 7 Test12= 4.70D-14 1.00D-09 XBig12= 1.32D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 828 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 318.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.846 4.741 303.864 26.375 9.709 335.918 308.725 -0.396 304.737 30.665 8.355 344.900 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT117313.300S 2024-10-10T02:08:23.000 -19.18011 -19.13349 -19.12440 -19.12337 -14.38348 -14.36952 -10.32918 -10.31832 -10.31320 -10.27648 -10.24090 -10.22922 -10.19900 -10.18835 -10.18566 -10.18419 -10.17571 -10.17490 -10.16078 -10.15626 -10.15553 -10.15494 -10.15388 -1.12399 -1.09860 -1.07324 -1.03647 -1.00112 -0.94665 -0.88486 -0.81060 -0.80588 -0.76606 -0.74952 -0.73484 -0.71828 -0.69707 -0.68811 -0.68582 -0.65267 -0.64162 -0.60584 -0.57805 -0.55748 -0.54705 -0.54174 -0.53060 -0.51913 -0.50412 -0.49945 -0.49577 -0.48531 -0.47824 -0.47048 -0.46536 -0.46107 -0.45059 -0.44246 -0.43813 -0.43510 -0.42948 -0.42668 -0.42223 -0.40691 -0.40320 -0.39799 -0.38786 -0.37840 -0.37759 -0.37593 -0.36890 -0.36268 -0.34977 -0.33974 -0.32845 -0.32296 -0.32033 -0.30985 -0.30287 -0.29955 -0.29156 -0.28912 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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 -0.010580 -0.381048 -0.433515 -0.444722 0.066701 0.136570 0.766467 0.346958 -0.456187 -0.403320 -1.031103 -0.316043 0.026040 0.120292 -0.598893 -0.761741 -0.092218 0.270388 0.008762 -0.311689 -0.723580 1.367912 -1.232015 0.185637 0.198559 0.165587 0.162375 0.153970 0.177012 0.163528 0.163421 0.139602 0.159048 0.151165 0.159699 0.164785 0.152301 0.161560 0.223860 0.229908 0.238615 0.246360 0.236666 0.239646 0.213260 -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 -0.010580 -0.381048 -0.433515 -0.444722 0.066701 0.136570 0.766467 0.532595 -0.257628 0.078611 -0.527142 -0.176441 0.026040 0.120292 -0.128981 -0.283096 0.361550 0.270388 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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:.0884,1.1338,1.206;-.4147,3.1251,.2534;2.3844,-1.1494,2.2066;2.3283,1.7879,-1.3134;2.3122,.6092,.7029;3.3396,-.2883,-1.0637;-1.9671,.1086,-.8889;-2.45,-.0328,.5346;-1.962,1.3354,.0441;-2.963,.1628,-2.0318;-.6586,-.5552,-1.2759;-3.877,-.1977,.8944;-.712,1.9665,.4924;-4.3804,-1.04,1.8111;-5.8644,-1.1009,2.0711;-3.567,-1.9895,2.6514;1.4599,1.5044,1.44;2.6273,-.6699,1.1147;2.6321,.7994,-.6645;3.3154,-1.3382,-.0515;3.605,-.5705,-2.4723;2.5353,-1.3399,-3.1131;1.6466,-1.9757,-3.6153;-1.7402,-.5363,1.1783;-2.7231,2.0715,-.1847;-2.5065,.6442,-2.9021;-3.2522,-.8524,-2.3229;-3.8684,.7147,-1.7769;-.127,.042,-2.0221;.0027,-.7094,-.4242;-.8674,-1.5329,-1.7208;-4.5766,.4328,.3517;-6.0832,-.8697,3.1205;-6.4218,-.4036,1.4414;-6.2474,-2.1123,1.8896;-3.8887,-3.0218,2.47;-2.4945,-1.9338,2.4646;-3.7388,-1.7944,3.7164;1.6465,2.5277,1.1288;1.6487,1.3775,2.5022;4.3171,-1.6716,.2264;2.7258,-2.2019,-.3738;4.5485,-1.1164,-2.5391;3.7426,.3821,-2.9859;.8555,-2.5327,-4.0638; Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C17H22N2O4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1928999999998 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:.0884,1.1338,1.206;-.4147,3.1251,.2534;2.3844,-1.1494,2.2066;2.3283,1.7879,-1.3134;2.3122,.6092,.7029;3.3396,-.2883,-1.0637;-1.9671,.1086,-.8889;-2.45,-.0328,.5346;-1.962,1.3354,.0441;-2.963,.1628,-2.0318;-.6586,-.5552,-1.2759;-3.877,-.1977,.8944;-.712,1.9665,.4924;-4.3804,-1.04,1.8111;-5.8644,-1.1009,2.0711;-3.567,-1.9895,2.6514;1.4599,1.5044,1.44;2.6273,-.6699,1.1147;2.6321,.7994,-.6645;3.3154,-1.3382,-.0515;3.605,-.5705,-2.4723;2.5353,-1.3399,-3.1131;1.6466,-1.9757,-3.6153;-1.7402,-.5363,1.1783;-2.7231,2.0715,-.1847;-2.5065,.6442,-2.9021;-3.2521,-.8524,-2.3229;-3.8684,.7147,-1.7769;-.127,.042,-2.0221;.0027,-.7094,-.4242;-.8674,-1.5329,-1.7208;-4.5766,.4328,.3517;-6.0832,-.8697,3.1205;-6.4218,-.4036,1.4414;-6.2474,-2.1123,1.8896;-3.8887,-3.0218,2.47;-2.4945,-1.9338,2.4646;-3.7388,-1.7944,3.7164;1.6465,2.5277,1.1288;1.6487,1.3775,2.5022;4.3171,-1.6716,.2264;2.7258,-2.2019,-.3738;4.5485,-1.1164,-2.5391;3.7426,.3821,-2.9859;.8555,-2.5327,-4.0638; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Imiprothrin_RR CONF273 water 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 1998.2006106958 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 -0.0505275790 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.264020 0.000000 3.388983 5.469967 0.000000 3.433928 3.430266 4.584854 0.000000 2.339506 3.737325 2.314914 2.335604 0.000000 4.212321 5.242161 3.514128 2.322826 2.232073 0.000000 3.108858 3.579618 5.486391 4.631513 4.593196 5.324410 0.000000 2.873192 3.767425 5.235745 5.437105 4.808216 6.011579 1.509872 0.000000 2.365338 2.375049 5.453529 4.522651 4.385222 5.654238 1.541282 1.533166 0.000000 4.553793 4.526662 6.948350 5.581665 5.958658 6.392409 1.516802 2.624464 2.585799 0.000000 3.093655 3.992831 4.662711 3.796504 3.754696 4.012725 1.517455 2.600007 2.648725 2.529203 0.000000 4.194584 4.841405 6.467728 6.879146 6.244496 7.478050 2.630931 1.480864 2.596256 3.086749 3.898212 0.000000 1.357707 1.219756 4.715367 3.540659 3.321523 4.890912 2.633431 2.649417 1.470258 3.832953 3.080396 3.855175 0.000000 5.006204 5.958270 6.777174 7.922511 6.981321 8.272117 3.799159 2.523964 3.822731 4.268908 4.859686 1.342820 4.922901 0.000000 6.417049 7.131750 8.249996 9.323084 8.464808 9.757068 5.041155 3.893541 5.027178 5.181527 6.212901 2.479918 6.200643 1.507821 0.000000 5.020569 6.468837 6.026752 8.046256 6.716720 8.024750 4.415386 3.091439 4.519780 5.189321 5.093082 2.528515 5.334956 1.506403 2.530723 0.000000 1.439779 2.747520 2.912834 2.900973 1.439106 3.607717 4.372258 4.297640 3.699509 5.780572 4.013286 5.628222 2.414289 6.381255 7.799407 6.240490 0.000000 3.115616 4.939319 1.217065 3.467764 1.380162 2.323461 5.072382 5.149827 5.121366 6.468714 4.065124 6.525061 4.299826 7.051896 8.556203 6.516999 2.489165 0.000000 3.174986 3.941371 3.478771 1.220913 1.417127 1.357524 4.656244 5.287532 4.679246 5.794824 3.610788 6.767017 3.726095 7.660742 9.126040 7.563134 2.509970 2.307358 0.000000 4.254998 5.824687 2.449828 3.512680 2.316878 1.458572 5.540730 5.940300 5.916749 6.752206 4.231438 7.343401 5.238011 7.923605 9.424973 7.422722 3.707782 1.510021 2.326271 0.000000 5.366577 6.102806 4.870004 2.921476 3.625597 1.460830 5.832420 6.781862 6.399717 6.623487 4.428341 8.213033 5.819131 9.073855 10.516321 8.927645 4.920621 3.719133 2.468026 2.556008 0.000000 5.546190 6.322292 5.325220 3.614579 4.290786 2.439801 5.226544 6.314035 6.111523 5.801571 3.767201 7.647322 5.871684 8.494942 9.873529 8.419507 5.475133 4.281490 3.252944 3.159365 1.465296 0.000000 5.944904 6.725604 5.926403 4.464137 5.076652 3.496306 4.983685 6.146503 6.113702 5.322543 3.578387 7.349123 6.162598 8.163783 9.461294 8.151928 6.140235 5.003988 4.168916 3.986482 2.667697 1.202558 0.000000 2.476626 4.002196 4.294771 5.306834 4.237900 5.558049 2.177331 1.082396 2.199655 3.505456 2.682012 2.181988 2.791289 2.761348 4.257359 2.760281 3.804352 4.369936 4.929131 5.264424 6.472914 6.110706 6.043272 0.000000 3.273848 2.575000 6.494488 5.183745 5.317947 6.564869 2.218169 2.240545 1.083291 2.666921 3.514622 2.765012 2.124594 4.051077 5.002012 5.024640 4.523138 6.150602 5.525125 6.935929 7.228999 6.918375 6.873424 3.102290 0.000000 4.883566 4.526243 7.296269 5.216045 6.018050 6.198810 2.151825 3.503197 3.074786 1.094350 2.738139 4.123178 4.060881 5.344377 6.249243 6.237141 5.943533 6.649521 5.606787 6.778603 6.245847 5.422221 4.961946 4.316224 3.077059 0.000000 5.249511 5.523435 7.237039 6.255546 6.500311 6.734581 2.151992 3.079072 3.471844 1.094965 2.812610 3.342194 4.724842 4.289331 5.117858 5.112310 6.474348 6.813049 6.332715 6.966184 6.864596 5.861422 5.189444 3.826766 3.660736 1.769539 0.000000 4.972885 4.675450 7.644577 6.306025 6.660365 7.312283 2.184140 2.813110 2.708448 1.090568 3.488006 2.822832 4.084021 4.026742 4.699653 5.197381 6.273965 7.243725 6.595559 7.667978 7.614947 6.856670 6.405763 3.850577 2.384891 1.768031 1.770203 0.000000 3.414458 3.842576 5.060444 3.095000 3.700973 3.611765 2.162036 3.455200 3.051080 2.838549 1.093621 4.756633 3.219973 5.827117 7.139840 6.148288 4.079553 4.234619 3.166942 4.199789 3.808685 3.191856 3.123404 3.630253 3.772848 2.607444 3.264487 3.809263 0.000000 2.462164 3.916176 3.575927 3.526417 2.888455 3.423619 2.182969 2.718973 2.874109 3.484260 1.089267 4.129461 2.917434 4.931283 6.387674 4.882676 3.240323 3.042729 3.041043 3.392389 4.146150 3.747176 3.806477 2.373927 3.901379 3.777264 3.770848 4.340840 1.770456 0.000000 4.073203 5.079257 5.113309 4.626701 4.535781 4.436175 2.143841 3.137186 3.541215 2.713553 1.094239 4.204727 4.143445 5.005874 6.287676 5.158728 4.963095 4.582323 4.336129 4.507819 4.636123 3.681547 3.178950 3.187434 4.335315 2.970099 2.551957 3.749741 1.766145 1.765326 0.000000 4.794154 4.957751 7.375564 7.230941 6.900016 8.073992 2.907501 2.184669 2.783050 2.890932 4.356131 1.087044 4.160161 2.082706 2.639497 3.489358 6.226717 7.327602 7.289207 8.098308 8.713229 8.107148 7.763180 3.109294 2.531484 3.862255 3.249508 2.260897 5.058272 4.782949 4.681599 0.000000 6.765206 7.503978 8.521275 9.872919 8.860801 10.326359 5.828741 4.537284 5.595541 6.111220 6.989482 3.205310 6.618144 2.154714 1.096623 2.793789 8.084411 8.940616 9.647143 9.930453 11.190585 10.646851 10.312339 4.769164 5.555584 7.166278 6.135570 5.603494 7.921643 7.044728 7.147175 3.410633 0.000000 6.693472 7.067410 8.870755 9.431658 8.823507 10.078388 5.053426 4.090869 4.986617 4.934288 6.373483 2.611092 6.254572 2.170051 1.092441 3.482720 8.109357 9.058889 9.373123 9.895229 10.764863 10.092042 9.651022 4.690914 4.738214 5.940841 4.941478 4.257657 7.198513 6.696893 6.490489 2.300411 1.775159 0.000000 7.151765 8.007976 8.691119 9.950563 9.059921 10.196075 5.565397 4.536607 5.801459 5.598247 6.609061 3.205448 7.016359 2.154488 1.096607 2.789346 8.525562 9.024486 9.687473 9.788509 10.884569 10.137002 9.624929 4.827554 5.850416 6.674789 5.320147 5.205200 7.576369 6.810716 6.505029 3.410904 1.756744 1.775061 0.000000 5.889379 7.400427 6.551885 8.723462 7.399904 8.497529 4.977414 3.840548 5.346222 5.591443 5.527165 3.233858 6.235829 2.145547 2.784272 1.096432 7.082025 7.058813 8.182147 7.816153 9.305446 8.675649 8.292523 3.530275 5.860687 6.648991 5.299357 5.656606 6.611808 5.372795 5.376634 4.110316 3.141696 3.785421 2.593751 0.000000 4.203057 5.899728 4.948253 7.168222 5.716183 7.013801 3.961787 2.709319 4.102367 4.983187 4.388898 2.718515 4.720047 2.186855 3.493500 1.090014 5.339275 5.445395 6.598725 6.359297 7.964640 7.534028 7.356399 2.043693 4.807595 5.953740 4.966225 5.185711 5.444155 4.010039 4.508434 3.794750 3.800104 4.337277 3.800913 1.768548 0.000000 5.433657 6.873404 6.339450 8.656885 7.174484 8.673054 5.288656 3.858522 5.141821 6.121617 5.995562 3.245317 5.805193 2.147305 2.776023 1.096292 6.564332 6.968534 8.155261 8.010447 9.681407 9.285061 9.098940 3.466951 5.585298 7.160302 6.131692 6.040567 7.024791 5.685162 6.154435 4.121162 2.589657 3.782681 3.119569 1.755742 1.770520 0.000000 2.092041 2.317738 3.902169 2.641235 2.074857 3.950092 4.793926 4.867309 3.952173 6.068745 4.538819 6.163776 2.506554 7.036907 8.394573 7.064279 1.085783 3.344622 2.678470 4.373003 5.138268 5.808757 6.541200 4.567296 4.585540 6.086276 6.880137 6.491875 4.387698 3.948794 5.561355 6.612114 8.675107 8.590038 9.188214 7.952070 6.231974 7.374189 0.000000 2.043037 3.516928 2.648334 3.897279 2.065876 4.283671 5.117045 4.760198 4.368177 6.580279 4.830480 5.966515 3.155833 6.532369 7.923064 6.209836 1.086263 2.659813 3.365863 4.083420 5.689208 6.300928 6.976275 4.110935 5.178190 6.856328 7.229961 7.013423 5.040402 3.953304 5.712732 6.653692 8.075509 8.332520 8.654652 7.072373 5.303982 6.368727 1.791435 0.000000 5.168261 6.737833 2.815889 4.277192 3.073874 2.129233 6.626058 6.969485 6.964333 7.839880 5.316112 8.352295 6.212755 8.863185 10.362939 8.254661 4.441070 2.155897 3.120637 1.091695 3.000403 3.799611 4.688605 6.235795 7.983985 7.855646 8.028903 8.758396 5.267095 4.468013 5.539859 9.140117 10.825126 10.881531 10.703696 8.613476 7.174665 8.780214 5.057681 4.647197 0.000000 4.536317 6.215532 2.807627 4.118195 3.038556 2.124795 5.256238 5.685006 5.887515 6.379922 3.870413 7.015841 5.472172 7.524772 8.998958 6.985406 4.316126 2.138291 3.016763 1.094290 2.799689 2.878033 3.423996 5.012814 6.927391 6.470676 6.430906 7.345683 3.986347 3.105745 3.895337 7.797024 9.569891 9.497800 9.254744 7.246493 5.948123 7.660750 5.078557 4.716316 1.781434 0.000000 6.243449 7.100784 5.215946 3.855740 4.299942 2.079402 6.832045 7.720122 7.420959 7.636471 5.387423 9.144455 6.809336 9.932508 11.387766 9.672818 5.678137 4.152155 3.294984 2.785244 1.092066 2.105311 3.212047 7.328178 8.281425 7.280362 7.808071 8.647406 4.844540 5.030145 5.493150 9.696576 12.046698 11.691857 11.711371 9.995378 8.678040 10.405277 5.929092 6.327955 2.830171 3.031316 0.000000 5.611616 5.941413 5.581483 2.602713 3.963027 2.075271 6.088828 7.135493 6.529406 6.776736 4.813934 8.570424 5.869678 9.540341 10.957547 9.530711 5.104855 4.377872 2.607045 3.428223 1.090983 2.106991 3.216940 6.945884 7.246181 6.255174 7.133781 7.713665 4.002388 4.662730 5.149798 8.963943 11.636229 11.114635 11.392738 9.979573 8.600803 10.277698 5.091959 5.957775 3.855786 3.812428 1.759173 0.000000 6.465439 7.229210 6.600681 5.329302 5.891969 4.495355 5.002386 6.190442 6.306795 5.096652 3.738353 7.241056 6.592321 8.009874 9.211088 8.059008 6.852382 5.781498 5.080777 4.855530 3.734029 2.268929 1.066386 6.180834 7.003772 4.769204 4.767308 6.171797 3.429764 4.159108 3.075335 7.602558 10.125466 9.370183 9.277490 8.089363 7.362175 9.065597 7.293563 7.683175 5.579414 4.150166 4.238888 4.241842 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:-.16,-1.4979,.7525;-.2544,-1.0484,2.9695;1.6058,-2.4354,-1.9839;2.7888,-.045,1.7453;2.0856,-1.5437,.0978;3.5847,.0215,-.4359;-1.482,1.3102,.5728;-2.3976,.1939,.131;-1.7249,.1078,1.506;-2.0598,2.6303,1.0462;-.1459,1.4674,-.1292;-3.8703,.3325,.0612;-.6582,-.8487,1.8359;-4.6722,-.1156,-.9182;-6.163,.1012,-.8553;-4.2066,-.8509,-2.1479;1.0795,-2.2205,.8729;2.2022,-1.6474,-1.2735;2.8309,-.4446,.5924;3.1982,-.5955,-1.6997;4.2728,1.3088,-.3761;3.4325,2.4274,-.8117;2.7251,3.3282,-1.178;-1.9499,-.4586,-.6076;-2.3438,.3306,2.3667;-1.3315,3.1527,1.6741;-2.2816,3.2703,.1859;-2.9766,2.5068,1.6239;.6187,1.8215,.568;.2037,.5399,-.5807;-.2411,2.2134,-.924;-4.3354,.8537,.8941;-6.6947,-.8577,-.8771;-6.4631,.6409,.0459;-6.5084,.6677,-1.7284;-4.4949,-.2965,-3.0488;-3.1291,-1.0118,-2.1824;-4.7002,-1.8275,-2.2143;1.396,-2.2831,1.9096;.9156,-3.2089,.4531;4.0454,-1.0488,-2.218;2.7077,.118,-2.3689;5.1659,1.2478,-1.0014;4.6044,1.4654,.6514;2.0961,4.1288,-1.4951; 0.3870515 0.1521039 0.1450510 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= 1.37D-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= 658 658 658 658 658 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1071.77502170418 -1071.77502170 1 1.067264644316e+03 -6.495357567769e+03 2.358151853983e+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. PT890.800S 2024-10-10T02:10:20.000 -19.18011 -19.13349 -19.12440 -19.12337 -14.38348 -14.36952 -10.32918 -10.31832 -10.31320 -10.27648 -10.24090 -10.22922 -10.19900 -10.18835 -10.18566 -10.18419 -10.17571 -10.17490 -10.16078 -10.15626 -10.15553 -10.15494 -10.15388 -1.12399 -1.09860 -1.07324 -1.03647 -1.00112 -0.94665 -0.88486 -0.81060 -0.80588 -0.76606 -0.74952 -0.73484 -0.71828 -0.69707 -0.68811 -0.68582 -0.65267 -0.64162 -0.60584 -0.57805 -0.55748 -0.54705 -0.54174 -0.53060 -0.51913 -0.50412 -0.49945 -0.49577 -0.48531 -0.47824 -0.47048 -0.46536 -0.46107 -0.45059 -0.44246 -0.43813 -0.43510 -0.42948 -0.42668 -0.42223 -0.40691 -0.40320 -0.39799 -0.38786 -0.37840 -0.37759 -0.37593 -0.36890 -0.36268 -0.34977 -0.33974 -0.32845 -0.32296 -0.32033 -0.30985 -0.30287 -0.29955 -0.29156 -0.28912 -0.28051 -0.27483 -0.22674 -0.03407 -0.02017 0.00139 0.00461 0.00902 0.01299 0.01785 0.01920 0.02182 0.02692 0.03068 0.03442 0.04166 0.04213 0.04643 0.04714 0.05212 0.05437 0.05644 0.06216 0.06356 0.06606 0.07248 0.07572 0.07735 0.07997 0.08328 0.08808 0.08928 0.09404 0.09601 0.10435 0.10789 0.11042 0.11371 0.11489 0.11540 0.11975 0.12449 0.12542 0.13236 0.13354 0.13623 0.13830 0.13924 0.14561 0.14634 0.15153 0.15401 0.15851 0.15949 0.16269 0.16414 0.16657 0.16870 0.17482 0.17638 0.17737 0.18024 0.18325 0.18407 0.18875 0.18961 0.19529 0.19616 0.19965 0.20499 0.20602 0.20786 0.21055 0.21267 0.21343 0.21634 0.22275 0.22465 0.22629 0.22928 0.23488 0.23586 0.23632 0.23656 0.23912 0.24189 0.24588 0.24784 0.24871 0.25362 0.25451 0.25800 0.26111 0.26351 0.26783 0.26827 0.27610 0.27797 0.28297 0.28492 0.28511 0.28843 0.29178 0.29604 0.29783 0.30311 0.30762 0.31020 0.31188 0.31564 0.31720 0.32246 0.32356 0.32451 0.32615 0.33181 0.33461 0.33804 0.34363 0.34807 0.35108 0.35359 0.35779 0.36077 0.36337 0.37112 0.37477 0.37890 0.38887 0.39839 0.39872 0.40340 0.40783 0.41437 0.42165 0.42634 0.43314 0.43602 0.43816 0.44307 0.44617 0.45099 0.45767 0.45903 0.46394 0.47369 0.47502 0.48656 0.50153 0.50991 0.51167 0.51807 0.52506 0.53382 0.54658 0.55494 0.55831 0.56565 0.56841 0.57691 0.58231 0.58779 0.59505 0.60049 0.60458 0.61099 0.61781 0.62274 0.62609 0.63339 0.64041 0.64319 0.64643 0.65775 0.66060 0.66413 0.66854 0.67417 0.67683 0.67894 0.68275 0.68721 0.69422 0.69812 0.70050 0.70460 0.71072 0.71276 0.71922 0.72229 0.72394 0.72777 0.73087 0.73271 0.73485 0.73947 0.74327 0.74989 0.75394 0.76500 0.76838 0.77295 0.77679 0.78136 0.78404 0.78982 0.79468 0.80170 0.80356 0.81417 0.82872 0.83621 0.83977 0.84774 0.86395 0.86720 0.87774 0.88417 0.90009 0.90142 0.91983 0.93530 0.93847 0.94668 0.94852 0.96388 0.98014 0.99189 0.99423 1.00312 1.01908 1.02123 1.03051 1.03461 1.04620 1.06344 1.06922 1.07732 1.08225 1.08998 1.09910 1.11356 1.13004 1.13366 1.14765 1.15694 1.16131 1.16883 1.17101 1.18536 1.19546 1.20062 1.20641 1.21425 1.21702 1.22570 1.24233 1.24573 1.26074 1.26720 1.27491 1.28429 1.29051 1.30265 1.31226 1.31629 1.33084 1.33625 1.35034 1.36908 1.38076 1.39086 1.39312 1.39979 1.40693 1.42303 1.42638 1.42935 1.43704 1.44587 1.46194 1.47099 1.47415 1.47776 1.49032 1.49298 1.50094 1.51257 1.52412 1.53038 1.53203 1.54721 1.55542 1.56378 1.56833 1.58150 1.58809 1.59006 1.59720 1.60106 1.60478 1.61098 1.61822 1.62299 1.62842 1.63066 1.64164 1.65464 1.65939 1.66339 1.67035 1.67615 1.68907 1.70033 1.70330 1.70640 1.71176 1.71386 1.71842 1.73002 1.73349 1.73715 1.75273 1.75979 1.76687 1.77119 1.77331 1.78624 1.78766 1.79814 1.80843 1.81811 1.82493 1.83293 1.83945 1.84678 1.84935 1.85330 1.86655 1.88480 1.89203 1.91319 1.91931 1.92735 1.92988 1.95247 1.96283 1.97103 1.98174 1.99022 1.99920 2.00922 2.01805 2.02482 2.03821 2.04412 2.05459 2.06355 2.07687 2.08562 2.09585 2.10739 2.11119 2.12717 2.14949 2.15395 2.16780 2.18107 2.19047 2.20236 2.21077 2.21995 2.22628 2.23131 2.24053 2.25682 2.29009 2.31704 2.32834 2.35092 2.36098 2.38218 2.38907 2.39953 2.41525 2.43136 2.44052 2.44518 2.45577 2.46282 2.47857 2.48987 2.51037 2.51192 2.51983 2.52768 2.52980 2.53198 2.54339 2.54678 2.55485 2.56110 2.56255 2.57019 2.58421 2.59142 2.60586 2.61228 2.61616 2.62121 2.63185 2.64203 2.65104 2.65796 2.67334 2.68198 2.68734 2.69495 2.70407 2.71529 2.72346 2.73269 2.74341 2.75527 2.77394 2.77940 2.78112 2.79522 2.80326 2.81044 2.82446 2.83283 2.84441 2.85885 2.87129 2.87381 2.87833 2.88658 2.89030 2.90051 2.90451 2.90996 2.91749 2.92557 2.93676 2.95476 2.95991 2.96647 2.97835 2.98121 2.99573 3.00500 3.01647 3.03118 3.03768 3.04971 3.06456 3.07412 3.08415 3.09819 3.10734 3.13138 3.16203 3.16974 3.18309 3.21319 3.22552 3.24500 3.24967 3.27844 3.30015 3.33660 3.34200 3.35607 3.35906 3.36183 3.40564 3.44379 3.46943 3.50526 3.52618 3.53706 3.54623 3.57442 3.58587 3.58950 3.66384 3.68992 3.69346 3.71434 3.75546 3.76900 3.77413 3.81381 3.83490 3.83609 3.83932 3.84685 3.85736 3.86117 3.86905 3.86970 3.89837 3.93226 3.95482 4.02646 4.07905 4.10141 4.11393 4.13808 4.16058 4.17708 4.28020 4.31380 4.40416 4.56298 4.59670 4.69380 4.89732 4.94351 5.07493 5.08583 5.09074 5.11061 5.13097 5.22253 5.23595 5.33902 5.40772 5.65570 5.76329 5.84367 5.89332 23.57089 23.70291 23.80116 23.82156 23.85566 23.86818 23.88224 23.89481 23.89841 23.91102 23.94343 23.98087 23.99837 24.01356 24.02781 24.25015 25.12806 35.49815 35.59844 49.91412 50.00226 50.02402 50.05561 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 -0.010580 -0.381048 -0.433515 -0.444722 0.066701 0.136570 0.766467 0.346957 -0.456187 -0.403320 -1.031103 -0.316043 0.026040 0.120292 -0.598893 -0.761741 -0.092218 0.270388 0.008762 -0.311689 -0.723580 1.367912 -1.232014 0.185637 0.198559 0.165587 0.162375 0.153970 0.177012 0.163528 0.163421 0.139602 0.159048 0.151165 0.159699 0.164784 0.152301 0.161560 0.223860 0.229908 0.238615 0.246360 0.236666 0.239646 0.213260 -0.00000 1.8825 3.2220 -6.2379 7.2689 -106.8702 -135.2306 -159.0360 -2.8154 -11.5961 -5.5678 26.8421 -1.5184 -25.3237 -2.8154 -11.5961 -5.5678 90.5512 4.7737 -56.0215 1.8817 -12.0505 -53.9171 -15.0106 29.2636 20.2968 -19.4832 -6820.8917 -1992.0792 -1864.1049 -18.0243 -138.4481 -33.7687 -140.8243 -32.1806 15.8051 -1662.7373 -1487.6055 -669.6364 53.4425 41.3725 -11.8005 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ10 APULGAR 2024-10-10T00:00:00.000 0 Wavefunction Imiprothrin_RR CONF273 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1071.7750217 RMSD=2.446e-09 Dipole=0.640214,-2.6821672,-0.7580457 Quadrupole=20.437389,-15.6785555,-4.7588335,-3.2242372,-4.3502989,10.0227296 PG=C01 [X(C17H22N2O4)] 0 0.0884493374 1.1337916855 1.2059651565 0 -0.4147060959 3.1250634916 0.2533604989 0 2.3843528125 -1.1493509317 2.2066110556 0 2.3283064886 1.7879112283 -1.3133659515 0 2.3122045911 0.6092263652 0.7029401264 0 3.3395772791 -0.288272254 -1.06373806 0 -1.9671390104 0.1086483253 -0.8889416554 0 -2.4499836268 -0.0327874943 0.534635206 0 -1.9620032003 1.3353829435 0.0441429814 0 -2.9629921311 0.1627785071 -2.031760261 0 -0.658631617 -0.5552158009 -1.275934783 0 -3.8769693348 -0.1977279307 0.8944486146 0 -0.7120298741 1.9664983897 0.492382014 0 -4.3803895246 -1.039987649 1.8111445147 0 -5.8643878594 -1.1008973284 2.0710742673 0 -3.5669558618 -1.9894781977 2.6514090934 0 1.4598893643 1.5043824915 1.4400155414 0 2.6272614894 -0.669861016 1.1146715237 0 2.6321142489 0.799356902 -0.6644509845 0 3.3153939773 -1.3381619228 -0.0515235366 0 3.605027255 -0.5704744504 -2.4722554313 0 2.5352673407 -1.3399408374 -3.1130571587 0 1.6466335914 -1.9756946815 -3.6153459655 0 -1.7401690976 -0.5362568986 1.1782673322 0 -2.7231150877 2.0715000553 -0.1846790959 0 -2.5064730732 0.6441988266 -2.9020623933 0 -3.2521504953 -0.8523952958 -2.3228907009 0 -3.8684085199 0.7146675161 -1.7768510822 0 -0.1270294251 0.0420304199 -2.0220605424 0 0.0026844021 -0.7093969301 -0.4242349722 0 -0.8674188095 -1.5328829659 -1.7208328356 0 -4.5766063945 0.4328131214 0.3516859175 0 -6.0831583823 -0.869677116 3.1204826168 0 -6.4218168813 -0.403595113 1.4414151134 0 -6.2474387308 -2.1122727412 1.8895813454 0 -3.8887451827 -3.0218040573 2.4699784709 0 -2.4945161626 -1.933751732 2.4645985874 0 -3.7387966413 -1.7944106964 3.7164331921 0 1.64654277 2.5277148551 1.1287665788 0 1.6486997885 1.377527881 2.5021950271 0 4.3170714246 -1.6715966136 0.2264375512 0 2.7258300327 -2.2019053755 -0.3737551111 0 4.5484593573 -1.1164398364 -2.5390875913 0 3.742645534 0.3821185759 -2.9859406839 0 0.8555370733 -2.5326778948 -4.0638052438 Gaussian 16 10-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 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1928999999998 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:.0884,1.1338,1.206;-.4147,3.1251,.2534;2.3844,-1.1494,2.2066;2.3283,1.7879,-1.3134;2.3122,.6092,.7029;3.3396,-.2883,-1.0637;-1.9671,.1086,-.8889;-2.45,-.0328,.5346;-1.962,1.3354,.0441;-2.963,.1628,-2.0318;-.6586,-.5552,-1.2759;-3.877,-.1977,.8944;-.712,1.9665,.4924;-4.3804,-1.04,1.8111;-5.8644,-1.1009,2.0711;-3.567,-1.9895,2.6514;1.4599,1.5044,1.44;2.6273,-.6699,1.1147;2.6321,.7994,-.6645;3.3154,-1.3382,-.0515;3.605,-.5705,-2.4723;2.5353,-1.3399,-3.1131;1.6466,-1.9757,-3.6153;-1.7402,-.5363,1.1783;-2.7231,2.0715,-.1847;-2.5065,.6442,-2.9021;-3.2521,-.8524,-2.3229;-3.8684,.7147,-1.7769;-.127,.042,-2.0221;.0027,-.7094,-.4242;-.8674,-1.5329,-1.7208;-4.5766,.4328,.3517;-6.0832,-.8697,3.1205;-6.4218,-.4036,1.4414;-6.2474,-2.1123,1.8896;-3.8887,-3.0218,2.47;-2.4945,-1.9338,2.4646;-3.7388,-1.7944,3.7164;1.6465,2.5277,1.1288;1.6487,1.3775,2.5022;4.3171,-1.6716,.2264;2.7258,-2.2019,-.3738;4.5485,-1.1164,-2.5391;3.7426,.3821,-2.9859;.8555,-2.5327,-4.0638; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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_RR CONF273 water 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 1998.2006106958 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 -0.0505275790 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.264020 0.000000 3.388983 5.469967 0.000000 3.433928 3.430266 4.584854 0.000000 2.339506 3.737325 2.314914 2.335604 0.000000 4.212321 5.242161 3.514128 2.322826 2.232073 0.000000 3.108858 3.579618 5.486391 4.631513 4.593196 5.324410 0.000000 2.873192 3.767425 5.235745 5.437105 4.808216 6.011579 1.509872 0.000000 2.365338 2.375049 5.453529 4.522651 4.385222 5.654238 1.541282 1.533166 0.000000 4.553793 4.526662 6.948350 5.581665 5.958658 6.392409 1.516802 2.624464 2.585799 0.000000 3.093655 3.992831 4.662711 3.796504 3.754696 4.012725 1.517455 2.600007 2.648725 2.529203 0.000000 4.194584 4.841405 6.467728 6.879146 6.244496 7.478050 2.630931 1.480864 2.596256 3.086749 3.898212 0.000000 1.357707 1.219756 4.715367 3.540659 3.321523 4.890912 2.633431 2.649417 1.470258 3.832953 3.080396 3.855175 0.000000 5.006204 5.958270 6.777174 7.922511 6.981321 8.272117 3.799159 2.523964 3.822731 4.268908 4.859686 1.342820 4.922901 0.000000 6.417049 7.131750 8.249996 9.323084 8.464808 9.757068 5.041155 3.893541 5.027178 5.181527 6.212901 2.479918 6.200643 1.507821 0.000000 5.020569 6.468837 6.026752 8.046256 6.716720 8.024750 4.415386 3.091439 4.519780 5.189321 5.093082 2.528515 5.334956 1.506403 2.530723 0.000000 1.439779 2.747520 2.912834 2.900973 1.439106 3.607717 4.372258 4.297640 3.699509 5.780572 4.013286 5.628222 2.414289 6.381255 7.799407 6.240490 0.000000 3.115616 4.939319 1.217065 3.467764 1.380162 2.323461 5.072382 5.149827 5.121366 6.468714 4.065124 6.525061 4.299826 7.051896 8.556203 6.516999 2.489165 0.000000 3.174986 3.941371 3.478771 1.220913 1.417127 1.357524 4.656244 5.287532 4.679246 5.794824 3.610788 6.767017 3.726095 7.660742 9.126040 7.563134 2.509970 2.307358 0.000000 4.254998 5.824687 2.449828 3.512680 2.316878 1.458572 5.540730 5.940300 5.916749 6.752206 4.231438 7.343401 5.238011 7.923605 9.424973 7.422722 3.707782 1.510021 2.326271 0.000000 5.366577 6.102806 4.870004 2.921476 3.625597 1.460830 5.832420 6.781862 6.399717 6.623487 4.428341 8.213033 5.819131 9.073855 10.516321 8.927645 4.920621 3.719133 2.468026 2.556008 0.000000 5.546190 6.322292 5.325220 3.614579 4.290786 2.439801 5.226544 6.314035 6.111523 5.801571 3.767201 7.647322 5.871684 8.494942 9.873529 8.419507 5.475133 4.281490 3.252944 3.159365 1.465296 0.000000 5.944904 6.725604 5.926403 4.464137 5.076652 3.496306 4.983685 6.146503 6.113702 5.322543 3.578387 7.349123 6.162598 8.163783 9.461294 8.151928 6.140235 5.003988 4.168916 3.986482 2.667697 1.202558 0.000000 2.476626 4.002196 4.294771 5.306834 4.237900 5.558049 2.177331 1.082396 2.199655 3.505456 2.682012 2.181988 2.791289 2.761348 4.257359 2.760281 3.804352 4.369936 4.929131 5.264424 6.472914 6.110706 6.043272 0.000000 3.273848 2.575000 6.494488 5.183745 5.317947 6.564869 2.218169 2.240545 1.083291 2.666921 3.514622 2.765012 2.124594 4.051077 5.002012 5.024640 4.523138 6.150602 5.525125 6.935929 7.228999 6.918375 6.873424 3.102290 0.000000 4.883566 4.526243 7.296269 5.216045 6.018050 6.198810 2.151825 3.503197 3.074786 1.094350 2.738139 4.123178 4.060881 5.344377 6.249243 6.237141 5.943533 6.649521 5.606787 6.778603 6.245847 5.422221 4.961946 4.316224 3.077059 0.000000 5.249511 5.523435 7.237039 6.255546 6.500311 6.734581 2.151992 3.079072 3.471844 1.094965 2.812610 3.342194 4.724842 4.289331 5.117858 5.112310 6.474348 6.813049 6.332715 6.966184 6.864596 5.861422 5.189444 3.826766 3.660736 1.769539 0.000000 4.972885 4.675450 7.644577 6.306025 6.660365 7.312283 2.184140 2.813110 2.708448 1.090568 3.488006 2.822832 4.084021 4.026742 4.699653 5.197381 6.273965 7.243725 6.595559 7.667978 7.614947 6.856670 6.405763 3.850577 2.384891 1.768031 1.770203 0.000000 3.414458 3.842576 5.060444 3.095000 3.700973 3.611765 2.162036 3.455200 3.051080 2.838549 1.093621 4.756633 3.219973 5.827117 7.139840 6.148288 4.079553 4.234619 3.166942 4.199789 3.808685 3.191856 3.123404 3.630253 3.772848 2.607444 3.264487 3.809263 0.000000 2.462164 3.916176 3.575927 3.526417 2.888455 3.423619 2.182969 2.718973 2.874109 3.484260 1.089267 4.129461 2.917434 4.931283 6.387674 4.882676 3.240323 3.042729 3.041043 3.392389 4.146150 3.747176 3.806477 2.373927 3.901379 3.777264 3.770848 4.340840 1.770456 0.000000 4.073203 5.079257 5.113309 4.626701 4.535781 4.436175 2.143841 3.137186 3.541215 2.713553 1.094239 4.204727 4.143445 5.005874 6.287676 5.158728 4.963095 4.582323 4.336129 4.507819 4.636123 3.681547 3.178950 3.187434 4.335315 2.970099 2.551957 3.749741 1.766145 1.765326 0.000000 4.794154 4.957751 7.375564 7.230941 6.900016 8.073992 2.907501 2.184669 2.783050 2.890932 4.356131 1.087044 4.160161 2.082706 2.639497 3.489358 6.226717 7.327602 7.289207 8.098308 8.713229 8.107148 7.763180 3.109294 2.531484 3.862255 3.249508 2.260897 5.058272 4.782949 4.681599 0.000000 6.765206 7.503978 8.521275 9.872919 8.860801 10.326359 5.828741 4.537284 5.595541 6.111220 6.989482 3.205310 6.618144 2.154714 1.096623 2.793789 8.084411 8.940616 9.647143 9.930453 11.190585 10.646851 10.312339 4.769164 5.555584 7.166278 6.135570 5.603494 7.921643 7.044728 7.147175 3.410633 0.000000 6.693472 7.067410 8.870755 9.431658 8.823507 10.078388 5.053426 4.090869 4.986617 4.934288 6.373483 2.611092 6.254572 2.170051 1.092441 3.482720 8.109357 9.058889 9.373123 9.895229 10.764863 10.092042 9.651022 4.690914 4.738214 5.940841 4.941478 4.257657 7.198513 6.696893 6.490489 2.300411 1.775159 0.000000 7.151765 8.007976 8.691119 9.950563 9.059921 10.196075 5.565397 4.536607 5.801459 5.598247 6.609061 3.205448 7.016359 2.154488 1.096607 2.789346 8.525562 9.024486 9.687473 9.788509 10.884569 10.137002 9.624929 4.827554 5.850416 6.674789 5.320147 5.205200 7.576369 6.810716 6.505029 3.410904 1.756744 1.775061 0.000000 5.889379 7.400427 6.551885 8.723462 7.399904 8.497529 4.977414 3.840548 5.346222 5.591443 5.527165 3.233858 6.235829 2.145547 2.784272 1.096432 7.082025 7.058813 8.182147 7.816153 9.305446 8.675649 8.292523 3.530275 5.860687 6.648991 5.299357 5.656606 6.611808 5.372795 5.376634 4.110316 3.141696 3.785421 2.593751 0.000000 4.203057 5.899728 4.948253 7.168222 5.716183 7.013801 3.961787 2.709319 4.102367 4.983187 4.388898 2.718515 4.720047 2.186855 3.493500 1.090014 5.339275 5.445395 6.598725 6.359297 7.964640 7.534028 7.356399 2.043693 4.807595 5.953740 4.966225 5.185711 5.444155 4.010039 4.508434 3.794750 3.800104 4.337277 3.800913 1.768548 0.000000 5.433657 6.873404 6.339450 8.656885 7.174484 8.673054 5.288656 3.858522 5.141821 6.121617 5.995562 3.245317 5.805193 2.147305 2.776023 1.096292 6.564332 6.968534 8.155261 8.010447 9.681407 9.285061 9.098940 3.466951 5.585298 7.160302 6.131692 6.040567 7.024791 5.685162 6.154435 4.121162 2.589657 3.782681 3.119569 1.755742 1.770520 0.000000 2.092041 2.317738 3.902169 2.641235 2.074857 3.950092 4.793926 4.867309 3.952173 6.068745 4.538819 6.163776 2.506554 7.036907 8.394573 7.064279 1.085783 3.344622 2.678470 4.373003 5.138268 5.808757 6.541200 4.567296 4.585540 6.086276 6.880137 6.491875 4.387698 3.948794 5.561355 6.612114 8.675107 8.590038 9.188214 7.952070 6.231974 7.374189 0.000000 2.043037 3.516928 2.648334 3.897279 2.065876 4.283671 5.117045 4.760198 4.368177 6.580279 4.830480 5.966515 3.155833 6.532369 7.923064 6.209836 1.086263 2.659813 3.365863 4.083420 5.689208 6.300928 6.976275 4.110935 5.178190 6.856328 7.229961 7.013423 5.040402 3.953304 5.712732 6.653692 8.075509 8.332520 8.654652 7.072373 5.303982 6.368727 1.791435 0.000000 5.168261 6.737833 2.815889 4.277192 3.073874 2.129233 6.626058 6.969485 6.964333 7.839880 5.316112 8.352295 6.212755 8.863185 10.362939 8.254661 4.441070 2.155897 3.120637 1.091695 3.000403 3.799611 4.688605 6.235795 7.983985 7.855646 8.028903 8.758396 5.267095 4.468013 5.539859 9.140117 10.825126 10.881531 10.703696 8.613476 7.174665 8.780214 5.057681 4.647197 0.000000 4.536317 6.215532 2.807627 4.118195 3.038556 2.124795 5.256238 5.685006 5.887515 6.379922 3.870413 7.015841 5.472172 7.524772 8.998958 6.985406 4.316126 2.138291 3.016763 1.094290 2.799689 2.878033 3.423996 5.012814 6.927391 6.470676 6.430906 7.345683 3.986347 3.105745 3.895337 7.797024 9.569891 9.497800 9.254744 7.246493 5.948123 7.660750 5.078557 4.716316 1.781434 0.000000 6.243449 7.100784 5.215946 3.855740 4.299942 2.079402 6.832045 7.720122 7.420959 7.636471 5.387423 9.144455 6.809336 9.932508 11.387766 9.672818 5.678137 4.152155 3.294984 2.785244 1.092066 2.105311 3.212047 7.328178 8.281425 7.280362 7.808071 8.647406 4.844540 5.030145 5.493150 9.696576 12.046698 11.691857 11.711371 9.995378 8.678040 10.405277 5.929092 6.327955 2.830171 3.031316 0.000000 5.611616 5.941413 5.581483 2.602713 3.963027 2.075271 6.088828 7.135493 6.529406 6.776736 4.813934 8.570424 5.869678 9.540341 10.957547 9.530711 5.104855 4.377872 2.607045 3.428223 1.090983 2.106991 3.216940 6.945884 7.246181 6.255174 7.133781 7.713665 4.002388 4.662730 5.149798 8.963943 11.636229 11.114635 11.392738 9.979573 8.600803 10.277698 5.091959 5.957775 3.855786 3.812428 1.759173 0.000000 6.465439 7.229210 6.600681 5.329302 5.891969 4.495355 5.002386 6.190442 6.306795 5.096652 3.738353 7.241056 6.592321 8.009874 9.211088 8.059008 6.852382 5.781498 5.080777 4.855530 3.734029 2.268929 1.066386 6.180834 7.003772 4.769204 4.767308 6.171797 3.429764 4.159108 3.075335 7.602558 10.125466 9.370183 9.277490 8.089363 7.362175 9.065597 7.293563 7.683175 5.579414 4.150166 4.238888 4.241842 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:-.16,-1.4979,.7525;-.2544,-1.0484,2.9695;1.6058,-2.4354,-1.9839;2.7888,-.045,1.7453;2.0856,-1.5437,.0978;3.5847,.0215,-.4359;-1.482,1.3102,.5728;-2.3976,.1939,.131;-1.7249,.1078,1.506;-2.0598,2.6303,1.0462;-.1459,1.4674,-.1292;-3.8703,.3325,.0612;-.6582,-.8487,1.8359;-4.6722,-.1156,-.9182;-6.163,.1012,-.8553;-4.2066,-.8509,-2.1479;1.0795,-2.2205,.8729;2.2022,-1.6474,-1.2735;2.8309,-.4446,.5924;3.1982,-.5955,-1.6997;4.2728,1.3088,-.3761;3.4325,2.4274,-.8117;2.7251,3.3282,-1.178;-1.9499,-.4586,-.6076;-2.3438,.3306,2.3667;-1.3315,3.1527,1.6741;-2.2816,3.2703,.1859;-2.9766,2.5068,1.6239;.6187,1.8215,.568;.2037,.5399,-.5807;-.2411,2.2134,-.924;-4.3354,.8537,.8941;-6.6947,-.8577,-.8771;-6.4631,.6409,.0459;-6.5084,.6677,-1.7284;-4.4949,-.2965,-3.0488;-3.1291,-1.0118,-2.1824;-4.7002,-1.8275,-2.2143;1.396,-2.2831,1.9096;.9156,-3.2089,.4531;4.0454,-1.0488,-2.218;2.7077,.118,-2.3689;5.1659,1.2478,-1.0014;4.6044,1.4654,.6514;2.0961,4.1288,-1.4951; 0.3870515 0.1521039 0.1450510 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= 1.37D-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= 658 658 658 658 658 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1071.77502170418 -1071.77502170 1 1.067264644316e+03 -6.495357567769e+03 2.358151853983e+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 4.7526 260.88 0.0264 0.000 85 86 0.63745 85 87 0.29459 -1071.60036743 2 Singlet-A 4.8895 253.57 0.0606 0.000 85 86 -0.30406 85 87 0.62567 3 Singlet-A 5.4840 226.08 0.0018 0.000 79 86 0.33386 81 86 0.55068 82 86 -0.15116 84 86 0.13769 4 Singlet-A 5.5936 221.65 0.0062 0.000 85 88 -0.45663 85 89 0.14397 85 90 0.47720 85 91 0.11588 5 Singlet-A 5.7304 216.36 0.0472 0.000 83 86 -0.12162 84 86 0.67237 6 Singlet-A 5.8420 212.23 0.0402 0.000 85 88 0.20712 85 89 0.66328 7 Singlet-A 5.8846 210.69 0.0079 0.000 85 88 0.48672 85 89 -0.15330 85 90 0.42472 85 93 0.12094 85 94 -0.12638 8 Singlet-A 5.9232 209.32 0.0962 0.000 80 86 0.13794 80 87 0.46302 81 87 -0.13022 83 86 0.16537 83 87 0.25579 84 87 0.24412 85 87 0.11851 85 91 0.13968 9 Singlet-A 6.0288 205.65 0.2232 0.000 80 87 -0.14270 85 90 -0.12104 85 91 0.63657 85 99 -0.11920 10 Singlet-A 6.0741 204.12 0.0021 0.000 85 92 0.53108 85 93 -0.28036 85 94 0.23560 85 95 -0.19129 85 97 -0.16967 PT42632.200S 2024-10-10T03:40:35.000 -19.18011 -19.13349 -19.12440 -19.12337 -14.38348 -14.36952 -10.32918 -10.31832 -10.31320 -10.27648 -10.24090 -10.22922 -10.19900 -10.18835 -10.18566 -10.18419 -10.17571 -10.17490 -10.16078 -10.15626 -10.15553 -10.15494 -10.15388 -1.12399 -1.09860 -1.07324 -1.03647 -1.00112 -0.94665 -0.88486 -0.81060 -0.80588 -0.76606 -0.74952 -0.73484 -0.71828 -0.69707 -0.68811 -0.68582 -0.65267 -0.64162 -0.60584 -0.57805 -0.55748 -0.54705 -0.54174 -0.53060 -0.51913 -0.50412 -0.49945 -0.49577 -0.48531 -0.47824 -0.47048 -0.46536 -0.46107 -0.45059 -0.44246 -0.43813 -0.43510 -0.42948 -0.42668 -0.42223 -0.40691 -0.40320 -0.39799 -0.38786 -0.37840 -0.37759 -0.37593 -0.36890 -0.36268 -0.34977 -0.33974 -0.32845 -0.32296 -0.32033 -0.30985 -0.30287 -0.29955 -0.29156 -0.28912 -0.28051 -0.27483 -0.22674 -0.03407 -0.02017 0.00139 0.00461 0.00902 0.01299 0.01785 0.01920 0.02182 0.02692 0.03068 0.03442 0.04166 0.04213 0.04643 0.04714 0.05212 0.05437 0.05644 0.06216 0.06356 0.06606 0.07248 0.07572 0.07735 0.07997 0.08328 0.08808 0.08928 0.09404 0.09601 0.10435 0.10789 0.11042 0.11371 0.11489 0.11540 0.11975 0.12449 0.12542 0.13236 0.13354 0.13623 0.13830 0.13924 0.14561 0.14634 0.15153 0.15401 0.15851 0.15949 0.16269 0.16414 0.16657 0.16870 0.17482 0.17638 0.17737 0.18024 0.18325 0.18407 0.18875 0.18961 0.19529 0.19616 0.19965 0.20499 0.20602 0.20786 0.21055 0.21267 0.21343 0.21634 0.22275 0.22465 0.22629 0.22928 0.23488 0.23586 0.23632 0.23656 0.23912 0.24189 0.24588 0.24784 0.24871 0.25362 0.25451 0.25800 0.26111 0.26351 0.26783 0.26827 0.27610 0.27797 0.28297 0.28492 0.28511 0.28843 0.29178 0.29604 0.29783 0.30311 0.30762 0.31020 0.31188 0.31564 0.31720 0.32246 0.32356 0.32451 0.32615 0.33181 0.33461 0.33804 0.34363 0.34807 0.35108 0.35359 0.35779 0.36077 0.36337 0.37112 0.37477 0.37890 0.38887 0.39839 0.39872 0.40340 0.40783 0.41437 0.42165 0.42634 0.43314 0.43602 0.43816 0.44307 0.44617 0.45099 0.45767 0.45903 0.46394 0.47369 0.47502 0.48656 0.50153 0.50991 0.51167 0.51807 0.52506 0.53382 0.54658 0.55494 0.55831 0.56565 0.56841 0.57691 0.58231 0.58779 0.59505 0.60049 0.60458 0.61099 0.61781 0.62274 0.62609 0.63339 0.64041 0.64319 0.64643 0.65775 0.66060 0.66413 0.66854 0.67417 0.67683 0.67894 0.68275 0.68721 0.69422 0.69812 0.70050 0.70460 0.71072 0.71276 0.71922 0.72229 0.72394 0.72777 0.73087 0.73271 0.73485 0.73947 0.74327 0.74989 0.75394 0.76500 0.76838 0.77295 0.77679 0.78136 0.78404 0.78982 0.79468 0.80170 0.80356 0.81417 0.82872 0.83621 0.83977 0.84774 0.86395 0.86720 0.87774 0.88417 0.90009 0.90142 0.91983 0.93530 0.93847 0.94668 0.94852 0.96388 0.98014 0.99189 0.99423 1.00312 1.01908 1.02123 1.03051 1.03461 1.04620 1.06344 1.06922 1.07732 1.08225 1.08998 1.09910 1.11356 1.13004 1.13366 1.14765 1.15694 1.16131 1.16883 1.17101 1.18536 1.19546 1.20062 1.20641 1.21425 1.21702 1.22570 1.24233 1.24573 1.26074 1.26720 1.27491 1.28429 1.29051 1.30265 1.31226 1.31629 1.33084 1.33625 1.35034 1.36908 1.38076 1.39086 1.39312 1.39979 1.40693 1.42303 1.42638 1.42935 1.43704 1.44587 1.46194 1.47099 1.47415 1.47776 1.49032 1.49298 1.50094 1.51257 1.52412 1.53038 1.53203 1.54721 1.55542 1.56378 1.56833 1.58150 1.58809 1.59006 1.59720 1.60106 1.60478 1.61098 1.61822 1.62299 1.62842 1.63066 1.64164 1.65464 1.65939 1.66339 1.67035 1.67615 1.68907 1.70033 1.70330 1.70640 1.71176 1.71386 1.71842 1.73002 1.73349 1.73715 1.75273 1.75979 1.76687 1.77119 1.77331 1.78624 1.78766 1.79814 1.80843 1.81811 1.82493 1.83293 1.83945 1.84678 1.84935 1.85330 1.86655 1.88480 1.89203 1.91319 1.91931 1.92735 1.92988 1.95247 1.96283 1.97103 1.98174 1.99022 1.99920 2.00922 2.01805 2.02482 2.03821 2.04412 2.05459 2.06355 2.07687 2.08562 2.09585 2.10739 2.11119 2.12717 2.14949 2.15395 2.16780 2.18107 2.19047 2.20236 2.21077 2.21995 2.22628 2.23131 2.24053 2.25682 2.29009 2.31704 2.32834 2.35092 2.36098 2.38218 2.38907 2.39953 2.41525 2.43136 2.44052 2.44518 2.45577 2.46282 2.47857 2.48987 2.51037 2.51192 2.51983 2.52768 2.52980 2.53198 2.54339 2.54678 2.55485 2.56110 2.56255 2.57019 2.58421 2.59142 2.60586 2.61228 2.61616 2.62121 2.63185 2.64203 2.65104 2.65796 2.67334 2.68198 2.68734 2.69495 2.70407 2.71529 2.72346 2.73269 2.74341 2.75527 2.77394 2.77940 2.78112 2.79522 2.80326 2.81044 2.82446 2.83283 2.84441 2.85885 2.87129 2.87381 2.87833 2.88658 2.89030 2.90051 2.90451 2.90996 2.91749 2.92557 2.93676 2.95476 2.95991 2.96647 2.97835 2.98121 2.99573 3.00500 3.01647 3.03118 3.03768 3.04971 3.06456 3.07412 3.08415 3.09819 3.10734 3.13138 3.16203 3.16974 3.18309 3.21319 3.22552 3.24500 3.24967 3.27844 3.30015 3.33660 3.34200 3.35607 3.35906 3.36183 3.40564 3.44379 3.46943 3.50526 3.52618 3.53706 3.54623 3.57442 3.58587 3.58950 3.66384 3.68992 3.69346 3.71434 3.75546 3.76900 3.77413 3.81381 3.83490 3.83609 3.83932 3.84685 3.85736 3.86117 3.86905 3.86970 3.89837 3.93226 3.95482 4.02646 4.07905 4.10141 4.11393 4.13808 4.16058 4.17708 4.28020 4.31380 4.40416 4.56298 4.59670 4.69380 4.89732 4.94351 5.07493 5.08583 5.09074 5.11061 5.13097 5.22253 5.23595 5.33902 5.40772 5.65570 5.76329 5.84367 5.89332 23.57089 23.70291 23.80116 23.82156 23.85566 23.86818 23.88224 23.89481 23.89841 23.91102 23.94343 23.98087 23.99837 24.01356 24.02781 24.25015 25.12806 35.49815 35.59844 49.91412 50.00226 50.02402 50.05561 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 -0.010580 -0.381048 -0.433515 -0.444722 0.066701 0.136570 0.766467 0.346957 -0.456187 -0.403320 -1.031103 -0.316043 0.026040 0.120292 -0.598893 -0.761741 -0.092218 0.270388 0.008762 -0.311689 -0.723580 1.367912 -1.232014 0.185637 0.198559 0.165587 0.162375 0.153970 0.177012 0.163528 0.163421 0.139602 0.159048 0.151165 0.159699 0.164784 0.152301 0.161560 0.223860 0.229908 0.238615 0.246360 0.236666 0.239646 0.213260 -0.00000 1.8825 3.2220 -6.2379 7.2689 -106.8702 -135.2306 -159.0360 -2.8154 -11.5961 -5.5678 26.8421 -1.5184 -25.3237 -2.8154 -11.5961 -5.5678 90.5512 4.7737 -56.0215 1.8817 -12.0505 -53.9171 -15.0106 29.2636 20.2968 -19.4832 -6820.8917 -1992.0792 -1864.1049 -18.0243 -138.4481 -33.7687 -140.8243 -32.1806 15.8051 -1662.7373 -1487.6055 -669.6364 53.4425 41.3725 -11.8005 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ10 APULGAR 2024-10-10T00:00:00.000 0 Electronicspectrum Imiprothrin_RR CONF273 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1071.7750217 RMSD=2.177e-09 PG=C01 [X(C17H22N2O4)] 0 0.0884493374 1.1337916855 1.2059651565 0 -0.4147060959 3.1250634916 0.2533604989 0 2.3843528125 -1.1493509317 2.2066110556 0 2.3283064886 1.7879112283 -1.3133659515 0 2.3122045911 0.6092263652 0.7029401264 0 3.3395772791 -0.288272254 -1.06373806 0 -1.9671390104 0.1086483253 -0.8889416554 0 -2.4499836268 -0.0327874943 0.534635206 0 -1.9620032003 1.3353829435 0.0441429814 0 -2.9629921311 0.1627785071 -2.031760261 0 -0.658631617 -0.5552158009 -1.275934783 0 -3.8769693348 -0.1977279307 0.8944486146 0 -0.7120298741 1.9664983897 0.492382014 0 -4.3803895246 -1.039987649 1.8111445147 0 -5.8643878594 -1.1008973284 2.0710742673 0 -3.5669558618 -1.9894781977 2.6514090934 0 1.4598893643 1.5043824915 1.4400155414 0 2.6272614894 -0.669861016 1.1146715237 0 2.6321142489 0.799356902 -0.6644509845 0 3.3153939773 -1.3381619228 -0.0515235366 0 3.605027255 -0.5704744504 -2.4722554313 0 2.5352673407 -1.3399408374 -3.1130571587 0 1.6466335914 -1.9756946815 -3.6153459655 0 -1.7401690976 -0.5362568986 1.1782673322 0 -2.7231150877 2.0715000553 -0.1846790959 0 -2.5064730732 0.6441988266 -2.9020623933 0 -3.2521504953 -0.8523952958 -2.3228907009 0 -3.8684085199 0.7146675161 -1.7768510822 0 -0.1270294251 0.0420304199 -2.0220605424 0 0.0026844021 -0.7093969301 -0.4242349722 0 -0.8674188095 -1.5328829659 -1.7208328356 0 -4.5766063945 0.4328131214 0.3516859175 0 -6.0831583823 -0.869677116 3.1204826168 0 -6.4218168813 -0.403595113 1.4414151134 0 -6.2474387308 -2.1122727412 1.8895813454 0 -3.8887451827 -3.0218040573 2.4699784709 0 -2.4945161626 -1.933751732 2.4645985874 0 -3.7387966413 -1.7944106964 3.7164331921 0 1.64654277 2.5277148551 1.1287665788 0 1.6486997885 1.377527881 2.5021950271 0 4.3170714246 -1.6715966136 0.2264375512 0 2.7258300327 -2.2019053755 -0.3737551111 0 4.5484593573 -1.1164398364 -2.5390875913 0 3.742645534 0.3821185759 -2.9859406839 0 0.8555370733 -2.5326778948 -4.0638052438 Gaussian 16 10-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 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1928999999998 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:.0884,1.1338,1.206;-.4147,3.1251,.2534;2.3844,-1.1494,2.2066;2.3283,1.7879,-1.3134;2.3122,.6092,.7029;3.3396,-.2883,-1.0637;-1.9671,.1086,-.8889;-2.45,-.0328,.5346;-1.962,1.3354,.0441;-2.963,.1628,-2.0318;-.6586,-.5552,-1.2759;-3.877,-.1977,.8944;-.712,1.9665,.4924;-4.3804,-1.04,1.8111;-5.8644,-1.1009,2.0711;-3.567,-1.9895,2.6514;1.4599,1.5044,1.44;2.6273,-.6699,1.1147;2.6321,.7994,-.6645;3.3154,-1.3382,-.0515;3.605,-.5705,-2.4723;2.5353,-1.3399,-3.1131;1.6466,-1.9757,-3.6153;-1.7402,-.5363,1.1783;-2.7231,2.0715,-.1847;-2.5065,.6442,-2.9021;-3.2521,-.8524,-2.3229;-3.8684,.7147,-1.7769;-.127,.042,-2.0221;.0027,-.7094,-.4242;-.8674,-1.5329,-1.7208;-4.5766,.4328,.3517;-6.0832,-.8697,3.1205;-6.4218,-.4036,1.4414;-6.2474,-2.1123,1.8896;-3.8887,-3.0218,2.47;-2.4945,-1.9338,2.4646;-3.7388,-1.7944,3.7164;1.6465,2.5277,1.1288;1.6487,1.3775,2.5022;4.3171,-1.6716,.2264;2.7258,-2.2019,-.3738;4.5485,-1.1164,-2.5391;3.7426,.3821,-2.9859;.8555,-2.5327,-4.0638; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Imiprothrin_RR CONF273 water 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(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1233 A 1095 A 1095 1576 1233 85 85 1998.2006106958 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 -0.0505275790 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.264020 0.000000 3.388983 5.469967 0.000000 3.433928 3.430266 4.584854 0.000000 2.339506 3.737325 2.314914 2.335604 0.000000 4.212321 5.242161 3.514128 2.322826 2.232073 0.000000 3.108858 3.579618 5.486391 4.631513 4.593196 5.324410 0.000000 2.873192 3.767425 5.235745 5.437105 4.808216 6.011579 1.509872 0.000000 2.365338 2.375049 5.453529 4.522651 4.385222 5.654238 1.541282 1.533166 0.000000 4.553793 4.526662 6.948350 5.581665 5.958658 6.392409 1.516802 2.624464 2.585799 0.000000 3.093655 3.992831 4.662711 3.796504 3.754696 4.012725 1.517455 2.600007 2.648725 2.529203 0.000000 4.194584 4.841405 6.467728 6.879146 6.244496 7.478050 2.630931 1.480864 2.596256 3.086749 3.898212 0.000000 1.357707 1.219756 4.715367 3.540659 3.321523 4.890912 2.633431 2.649417 1.470258 3.832953 3.080396 3.855175 0.000000 5.006204 5.958270 6.777174 7.922511 6.981321 8.272117 3.799159 2.523964 3.822731 4.268908 4.859686 1.342820 4.922901 0.000000 6.417049 7.131750 8.249996 9.323084 8.464808 9.757068 5.041155 3.893541 5.027178 5.181527 6.212901 2.479918 6.200643 1.507821 0.000000 5.020569 6.468837 6.026752 8.046256 6.716720 8.024750 4.415386 3.091439 4.519780 5.189321 5.093082 2.528515 5.334956 1.506403 2.530723 0.000000 1.439779 2.747520 2.912834 2.900973 1.439106 3.607717 4.372258 4.297640 3.699509 5.780572 4.013286 5.628222 2.414289 6.381255 7.799407 6.240490 0.000000 3.115616 4.939319 1.217065 3.467764 1.380162 2.323461 5.072382 5.149827 5.121366 6.468714 4.065124 6.525061 4.299826 7.051896 8.556203 6.516999 2.489165 0.000000 3.174986 3.941371 3.478771 1.220913 1.417127 1.357524 4.656244 5.287532 4.679246 5.794824 3.610788 6.767017 3.726095 7.660742 9.126040 7.563134 2.509970 2.307358 0.000000 4.254998 5.824687 2.449828 3.512680 2.316878 1.458572 5.540730 5.940300 5.916749 6.752206 4.231438 7.343401 5.238011 7.923605 9.424973 7.422722 3.707782 1.510021 2.326271 0.000000 5.366577 6.102806 4.870004 2.921476 3.625597 1.460830 5.832420 6.781862 6.399717 6.623487 4.428341 8.213033 5.819131 9.073855 10.516321 8.927645 4.920621 3.719133 2.468026 2.556008 0.000000 5.546190 6.322292 5.325220 3.614579 4.290786 2.439801 5.226544 6.314035 6.111523 5.801571 3.767201 7.647322 5.871684 8.494942 9.873529 8.419507 5.475133 4.281490 3.252944 3.159365 1.465296 0.000000 5.944904 6.725604 5.926403 4.464137 5.076652 3.496306 4.983685 6.146503 6.113702 5.322543 3.578387 7.349123 6.162598 8.163783 9.461294 8.151928 6.140235 5.003988 4.168916 3.986482 2.667697 1.202558 0.000000 2.476626 4.002196 4.294771 5.306834 4.237900 5.558049 2.177331 1.082396 2.199655 3.505456 2.682012 2.181988 2.791289 2.761348 4.257359 2.760281 3.804352 4.369936 4.929131 5.264424 6.472914 6.110706 6.043272 0.000000 3.273848 2.575000 6.494488 5.183745 5.317947 6.564869 2.218169 2.240545 1.083291 2.666921 3.514622 2.765012 2.124594 4.051077 5.002012 5.024640 4.523138 6.150602 5.525125 6.935929 7.228999 6.918375 6.873424 3.102290 0.000000 4.883566 4.526243 7.296269 5.216045 6.018050 6.198810 2.151825 3.503197 3.074786 1.094350 2.738139 4.123178 4.060881 5.344377 6.249243 6.237141 5.943533 6.649521 5.606787 6.778603 6.245847 5.422221 4.961946 4.316224 3.077059 0.000000 5.249511 5.523435 7.237039 6.255546 6.500311 6.734581 2.151992 3.079072 3.471844 1.094965 2.812610 3.342194 4.724842 4.289331 5.117858 5.112310 6.474348 6.813049 6.332715 6.966184 6.864596 5.861422 5.189444 3.826766 3.660736 1.769539 0.000000 4.972885 4.675450 7.644577 6.306025 6.660365 7.312283 2.184140 2.813110 2.708448 1.090568 3.488006 2.822832 4.084021 4.026742 4.699653 5.197381 6.273965 7.243725 6.595559 7.667978 7.614947 6.856670 6.405763 3.850577 2.384891 1.768031 1.770203 0.000000 3.414458 3.842576 5.060444 3.095000 3.700973 3.611765 2.162036 3.455200 3.051080 2.838549 1.093621 4.756633 3.219973 5.827117 7.139840 6.148288 4.079553 4.234619 3.166942 4.199789 3.808685 3.191856 3.123404 3.630253 3.772848 2.607444 3.264487 3.809263 0.000000 2.462164 3.916176 3.575927 3.526417 2.888455 3.423619 2.182969 2.718973 2.874109 3.484260 1.089267 4.129461 2.917434 4.931283 6.387674 4.882676 3.240323 3.042729 3.041043 3.392389 4.146150 3.747176 3.806477 2.373927 3.901379 3.777264 3.770848 4.340840 1.770456 0.000000 4.073203 5.079257 5.113309 4.626701 4.535781 4.436175 2.143841 3.137186 3.541215 2.713553 1.094239 4.204727 4.143445 5.005874 6.287676 5.158728 4.963095 4.582323 4.336129 4.507819 4.636123 3.681547 3.178950 3.187434 4.335315 2.970099 2.551957 3.749741 1.766145 1.765326 0.000000 4.794154 4.957751 7.375564 7.230941 6.900016 8.073992 2.907501 2.184669 2.783050 2.890932 4.356131 1.087044 4.160161 2.082706 2.639497 3.489358 6.226717 7.327602 7.289207 8.098308 8.713229 8.107148 7.763180 3.109294 2.531484 3.862255 3.249508 2.260897 5.058272 4.782949 4.681599 0.000000 6.765206 7.503978 8.521275 9.872919 8.860801 10.326359 5.828741 4.537284 5.595541 6.111220 6.989482 3.205310 6.618144 2.154714 1.096623 2.793789 8.084411 8.940616 9.647143 9.930453 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0.000000 6.465439 7.229210 6.600681 5.329302 5.891969 4.495355 5.002386 6.190442 6.306795 5.096652 3.738353 7.241056 6.592321 8.009874 9.211088 8.059008 6.852382 5.781498 5.080777 4.855530 3.734029 2.268929 1.066386 6.180834 7.003772 4.769204 4.767308 6.171797 3.429764 4.159108 3.075335 7.602558 10.125466 9.370183 9.277490 8.089363 7.362175 9.065597 7.293563 7.683175 5.579414 4.150166 4.238888 4.241842 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:-.16,-1.4979,.7525;-.2544,-1.0484,2.9695;1.6058,-2.4354,-1.9839;2.7888,-.045,1.7453;2.0856,-1.5437,.0978;3.5847,.0215,-.4359;-1.482,1.3102,.5728;-2.3976,.1939,.131;-1.7249,.1078,1.506;-2.0598,2.6303,1.0462;-.1459,1.4674,-.1292;-3.8703,.3325,.0612;-.6582,-.8487,1.8359;-4.6722,-.1156,-.9182;-6.163,.1012,-.8553;-4.2066,-.8509,-2.1479;1.0795,-2.2205,.8729;2.2022,-1.6474,-1.2735;2.8309,-.4446,.5924;3.1982,-.5955,-1.6997;4.2728,1.3088,-.3761;3.4325,2.4274,-.8117;2.7251,3.3282,-1.178;-1.9499,-.4586,-.6076;-2.3438,.3306,2.3667;-1.3315,3.1527,1.6741;-2.2816,3.2703,.1859;-2.9766,2.5068,1.6239;.6187,1.8215,.568;.2037,.5399,-.5807;-.2411,2.2134,-.924;-4.3354,.8537,.8941;-6.6947,-.8577,-.8771;-6.4631,.6409,.0459;-6.5084,.6677,-1.7284;-4.4949,-.2965,-3.0488;-3.1291,-1.0118,-2.1824;-4.7002,-1.8275,-2.2143;1.396,-2.2831,1.9096;.9156,-3.2089,.4531;4.0454,-1.0488,-2.218;2.7077,.118,-2.3689;5.1659,1.2478,-1.0014;4.6044,1.4654,.6514;2.0961,4.1288,-1.4951; 0.3870515 0.1521039 0.1450510 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= 1.28D-06 NBF= 1095 NBsUse= 1094 1.00D-06 EigRej= 7.80D-07 NBFU= 1094 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= 1218 1218 1218 1218 1218 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1071.78096995327 -1071.84638652450 -0.065416571231 -1071.84642680338 -0.000040278881 -1071.84665235032 -0.000225546941 -1071.84669383164 -0.000041481322 -1071.84669776603 -0.000003934392 -1071.84669800405 -0.000000238012 -1071.84669802738 -0.000000023334 -1071.84669802921 -0.000000001832 -1071.84669802956 -0.000000000345 -1071.84669802952 0.000000000037 -1071.84669803 11 1.066947794307e+03 -6.495404458665e+03 2.358443918563e+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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0.95640 0.96201 0.97236 0.97820 0.98354 0.98619 0.99103 0.99934 1.00271 1.01015 1.01186 1.01774 1.02187 1.02768 1.03066 1.03486 1.03621 1.04437 1.04662 1.05256 1.05499 1.05910 1.06598 1.06759 1.07653 1.08467 1.08618 1.09295 1.09376 1.09821 1.10109 1.10717 1.11058 1.11934 1.12007 1.12593 1.13062 1.13594 1.14316 1.15045 1.15132 1.15414 1.15857 1.16151 1.16594 1.16995 1.17505 1.17755 1.18451 1.18897 1.19709 1.20079 1.20519 1.20929 1.21332 1.21661 1.21903 1.22245 1.22781 1.23287 1.23677 1.24149 1.24642 1.24938 1.25297 1.26226 1.26430 1.27128 1.27373 1.28263 1.28599 1.29437 1.29531 1.29777 1.30597 1.31032 1.31445 1.31796 1.32217 1.32394 1.33143 1.33513 1.34013 1.34840 1.35296 1.35684 1.35734 1.36160 1.37159 1.37552 1.37828 1.38445 1.38848 1.39267 1.39932 1.40040 1.40174 1.40895 1.41372 1.41770 1.42736 1.42809 1.42911 1.43793 1.44473 1.44817 1.45126 1.45602 1.46814 1.47306 1.47424 1.47998 1.48219 1.48943 1.49516 1.49671 1.50046 1.51061 1.51341 1.52135 1.52879 1.53139 1.53844 1.54667 1.55490 1.56524 1.56640 1.57022 1.57499 1.58505 1.58797 1.59476 1.59907 1.60361 1.60817 1.61208 1.61507 1.63042 1.63411 1.63659 1.64634 1.65631 1.66923 1.67258 1.67551 1.67912 1.68411 1.69041 1.69526 1.70008 1.70590 1.70769 1.71789 1.72584 1.73700 1.74173 1.74789 1.75910 1.76305 1.76946 1.77742 1.78122 1.78782 1.79603 1.79965 1.82405 1.82842 1.84007 1.84414 1.85463 1.86075 1.86300 1.87518 1.88254 1.88709 1.89150 1.90217 1.90836 1.91670 1.92773 1.93032 1.93292 1.94444 1.94654 1.95458 1.95721 1.96399 1.96871 1.97843 1.98863 1.99682 1.99842 2.00058 2.02130 2.03227 2.03797 2.04416 2.04994 2.07244 2.07740 2.08287 2.08853 2.09684 2.10180 2.11293 2.12771 2.12939 2.15324 2.16270 2.16998 2.18049 2.18605 2.20145 2.20572 2.20961 2.22020 2.24099 2.24789 2.25885 2.26139 2.26993 2.27955 2.29708 2.30697 2.31615 2.31940 2.34099 2.34620 2.35827 2.36775 2.37330 2.38090 2.38793 2.39850 2.40413 2.41721 2.41804 2.43742 2.44638 2.46532 2.47464 2.49171 2.49850 2.51102 2.51287 2.53470 2.55930 2.56913 2.57349 2.59076 2.59873 2.62680 2.63294 2.64178 2.66040 2.66233 2.68781 2.69067 2.70654 2.70948 2.71946 2.73247 2.74824 2.75759 2.77335 2.78898 2.79453 2.79816 2.80850 2.81087 2.82080 2.82290 2.83336 2.83701 2.85088 2.85652 2.86260 2.88210 2.88607 2.89267 2.89835 2.90670 2.91329 2.92188 2.92374 2.93167 2.93960 2.94735 2.96049 2.96309 2.96837 2.97100 2.98043 2.98837 2.99390 3.00313 3.00972 3.01344 3.01776 3.02685 3.02832 3.03443 3.03743 3.04803 3.05181 3.05510 3.06475 3.06732 3.07836 3.08153 3.08631 3.09403 3.10159 3.10211 3.11642 3.13248 3.13337 3.14706 3.15210 3.16192 3.16328 3.16739 3.17581 3.17852 3.18682 3.19608 3.19959 3.21542 3.21843 3.22772 3.23351 3.23794 3.24198 3.26106 3.26331 3.26838 3.27315 3.27405 3.27808 3.28425 3.28986 3.29617 3.30882 3.31617 3.31874 3.32395 3.33947 3.34381 3.35111 3.36152 3.36557 3.37035 3.37588 3.38354 3.38726 3.39552 3.40552 3.41328 3.41555 3.42724 3.43963 3.45101 3.46118 3.46963 3.47761 3.49108 3.51318 3.52058 3.52287 3.53057 3.53717 3.54206 3.54606 3.56799 3.57747 3.58835 3.59178 3.59946 3.60356 3.61152 3.62222 3.63148 3.63821 3.65108 3.65617 3.66912 3.67963 3.68756 3.69902 3.70373 3.71009 3.71198 3.72777 3.73344 3.74128 3.74876 3.76262 3.76875 3.77305 3.77739 3.79358 3.81300 3.81875 3.83083 3.83792 3.84708 3.85891 3.86702 3.87741 3.88220 3.88983 3.90773 3.91990 3.92572 3.93905 3.94448 3.95632 3.95999 3.96775 3.97591 3.98347 3.99100 3.99884 4.01349 4.03266 4.03776 4.04818 4.05725 4.07656 4.08243 4.08732 4.10461 4.11451 4.12341 4.12796 4.14934 4.15896 4.17221 4.19333 4.21159 4.21998 4.22803 4.23251 4.25143 4.25907 4.26370 4.27251 4.27954 4.29218 4.31927 4.32101 4.33936 4.34817 4.35168 4.35747 4.36750 4.37654 4.38059 4.38362 4.39123 4.39186 4.39569 4.40694 4.41855 4.42598 4.43209 4.43547 4.44766 4.45014 4.45593 4.47958 4.48551 4.49590 4.49756 4.50472 4.50889 4.51965 4.52581 4.53232 4.53983 4.54732 4.54975 4.56251 4.56627 4.57261 4.57930 4.58699 4.58934 4.59829 4.60445 4.61101 4.62364 4.63818 4.65811 4.66735 4.67117 4.68167 4.68874 4.70147 4.70606 4.71736 4.73470 4.74878 4.75703 4.77113 4.77561 4.79011 4.80326 4.81738 4.83506 4.84430 4.86490 4.87704 4.88093 4.91446 4.94100 4.94956 4.97026 4.98207 5.01145 5.03629 5.07008 5.07980 5.08753 5.09911 5.10323 5.12502 5.13675 5.14031 5.14513 5.16034 5.23098 5.24338 5.29063 5.31232 5.32719 5.35361 5.35988 5.37941 5.38847 5.42010 5.43266 5.45853 5.49155 5.50767 5.53030 5.54194 5.54973 5.57424 5.59247 5.59997 5.60894 5.63364 5.64778 5.66052 5.67568 5.68714 5.69588 5.70534 5.72322 5.73014 5.74440 5.76516 5.76864 5.77125 5.78013 5.78624 5.79937 5.81780 5.82124 5.82300 5.83151 5.85445 5.87336 5.88609 5.88963 5.91074 5.92248 5.93985 5.97245 5.98620 6.01074 6.02099 6.09318 6.11134 6.12309 6.15411 6.25914 6.32143 6.32651 6.35388 6.40286 6.47193 6.59453 6.71805 6.81773 6.87869 6.92809 7.01431 7.03031 7.05257 7.05689 7.14146 7.14299 7.14696 7.15710 7.19625 7.23406 7.26102 7.27743 7.29182 7.29607 7.30714 7.32461 7.33919 7.35323 7.35376 7.36230 7.37220 7.38081 7.39728 7.40184 7.41197 7.41793 7.42653 7.44479 7.45107 7.46358 7.47767 7.51413 7.51881 7.53789 7.54384 7.55192 7.57865 7.58617 7.60521 7.63528 7.65779 7.67005 7.71365 7.72327 7.73942 7.74883 7.77290 7.77980 7.83188 7.85723 7.86108 7.93101 7.94156 7.96710 7.97474 7.99563 8.00018 8.04223 8.05536 8.06505 8.08054 8.09966 8.11250 8.11882 8.12669 8.14163 8.15799 8.16433 8.17384 8.20094 8.23027 8.24783 8.29322 8.31749 8.37740 8.40896 8.42786 8.44997 8.49034 8.51369 8.59500 8.61151 8.62881 8.66980 8.74993 8.76444 9.04482 10.52780 10.57437 10.62766 10.67263 10.78643 10.95010 11.15095 11.35354 11.37894 11.74027 14.38542 14.40073 14.41132 14.43253 14.43705 14.46038 14.48079 14.49443 14.61065 14.67385 14.68053 14.68714 14.79470 14.82555 14.86888 14.94757 15.06232 15.09217 15.11628 15.21193 24.01639 24.25919 24.35065 24.41352 24.45073 24.45873 24.47574 24.53301 24.59156 24.65656 24.67203 24.76369 25.11597 25.13060 25.24237 25.72627 27.03510 36.10953 36.20113 50.24482 50.44056 50.46839 50.48589 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 -0.470996 -0.834273 -0.868969 -0.855648 -0.688949 -0.696118 0.575765 0.052486 -0.488714 -0.518802 -0.881862 -0.371946 0.892598 0.266028 -0.549869 -0.552158 0.410287 0.687112 1.146752 0.236066 -0.458256 0.411053 -0.348680 0.160839 0.152550 0.151330 0.156780 0.163897 0.174027 0.210314 0.154763 0.154467 0.167037 0.141884 0.169674 0.167798 0.172689 0.163329 0.207142 0.191991 0.185332 0.193619 0.195648 0.206656 0.265329 -0.00000 1.8651 3.1669 -6.2031 7.2102 -106.8554 -135.0069 -158.8047 -2.7529 -11.3913 -5.5213 26.7002 -1.4512 -25.2490 -2.7529 -11.3913 -5.5213 93.7644 3.9728 -54.9218 2.0136 -13.0076 -53.2389 -14.8564 29.0383 19.9476 -19.0967 -6821.9541 -1990.7701 -1859.7501 -18.2391 -137.0475 -33.7423 -139.8953 -30.4364 15.5405 -1659.7766 -1487.5681 -668.6948 51.5497 41.3441 -11.7313 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ10 APULGAR 2024-10-10T00:00:00.000 0 Single Point Imiprothrin_RR CONF273water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1071.846698 RMSD=4.684e-09 Dipole=0.6383424,-2.6631453,-0.7396194 Quadrupole=20.2880362,-15.6320484,-4.6559878,-3.1149641,-4.3636174,9.9502531 PG=C01 [X(C17H22N2O4)] 0 0.0884493374 1.1337916855 1.2059651565 0 -0.4147060959 3.1250634916 0.2533604989 0 2.3843528125 -1.1493509317 2.2066110556 0 2.3283064886 1.7879112283 -1.3133659515 0 2.3122045911 0.6092263652 0.7029401264 0 3.3395772791 -0.288272254 -1.06373806 0 -1.9671390104 0.1086483253 -0.8889416554 0 -2.4499836268 -0.0327874943 0.534635206 0 -1.9620032003 1.3353829435 0.0441429814 0 -2.9629921311 0.1627785071 -2.031760261 0 -0.658631617 -0.5552158009 -1.275934783 0 -3.8769693348 -0.1977279307 0.8944486146 0 -0.7120298741 1.9664983897 0.492382014 0 -4.3803895246 -1.039987649 1.8111445147 0 -5.8643878594 -1.1008973284 2.0710742673 0 -3.5669558618 -1.9894781977 2.6514090934 0 1.4598893643 1.5043824915 1.4400155414 0 2.6272614894 -0.669861016 1.1146715237 0 2.6321142489 0.799356902 -0.6644509845 0 3.3153939773 -1.3381619228 -0.0515235366 0 3.605027255 -0.5704744504 -2.4722554313 0 2.5352673407 -1.3399408374 -3.1130571587 0 1.6466335914 -1.9756946815 -3.6153459655 0 -1.7401690976 -0.5362568986 1.1782673322 0 -2.7231150877 2.0715000553 -0.1846790959 0 -2.5064730732 0.6441988266 -2.9020623933 0 -3.2521504953 -0.8523952958 -2.3228907009 0 -3.8684085199 0.7146675161 -1.7768510822 0 -0.1270294251 0.0420304199 -2.0220605424 0 0.0026844021 -0.7093969301 -0.4242349722 0 -0.8674188095 -1.5328829659 -1.7208328356 0 -4.5766063945 0.4328131214 0.3516859175 0 -6.0831583823 -0.869677116 3.1204826168 0 -6.4218168813 -0.403595113 1.4414151134 0 -6.2474387308 -2.1122727412 1.8895813454 0 -3.8887451827 -3.0218040573 2.4699784709 0 -2.4945161626 -1.933751732 2.4645985874 0 -3.7387966413 -1.7944106964 3.7164331921 0 1.64654277 2.5277148551 1.1287665788 0 1.6486997885 1.377527881 2.5021950271 0 4.3170714246 -1.6715966136 0.2264375512 0 2.7258300327 -2.2019053755 -0.3737551111 0 4.5484593573 -1.1164398364 -2.5390875913 0 3.742645534 0.3821185759 -2.9859406839 0 0.8555370733 -2.5326778948 -4.0638052438