Gaussian 16 GINC-BELVIS8 APULGAR Optimization kresoxim_methyl CONF8 gas EM64L-G16RevC.01 4-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 83 83 620 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(C18H19NO4)] C1[X(C18H19NO4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 294.1968999999998 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4671,.1271,-1.4666;.5202,.1119,1.9355;-2.554,2.0855,-.6788;.8489,2.2913,1.5395;-1.4479,2.2448,.0712;-1.5634,-.9693,-.617;-.7153,-.5578,-1.7937;-1.7317,-.1479,.4965;-2.2404,-2.1821,-.6686;1.556,-.5505,-1.032;-2.5701,-.5532,1.5279;2.7483,.1867,-1.0313;-1.0519,1.1655,.6113;-3.0831,-2.5781,.3572;-3.2481,-1.7591,1.4624;1.5338,-1.8698,-.6001;3.9015,-.4435,-.587;2.7638,1.6083,-1.5071;2.7071,-2.4712,-.1628;3.8947,-1.7631,-.1523;.2077,1.288,1.4072;1.767,.0196,2.6111;-2.9282,3.3223,-1.2524;-.4974,-1.4346,-2.4159;-1.2828,.1415,-2.4122;-2.1035,-2.8289,-1.5279;-2.6949,.0871,2.392;-3.6023,-3.5252,.2958;-3.8993,-2.0581,2.2729;.6114,-2.4329,-.5713;4.8298,.1154,-.5872;3.7729,2.0159,-1.4644;2.4155,1.6898,-2.5377;2.1216,2.2464,-.8994;2.6794,-3.4991,.1741;4.8099,-2.2288,.1874;1.8361,-1.0037,2.968;1.8205,.7095,3.4538;2.5952,.2193,1.9309;-3.1677,4.0636,-.4878;-3.8166,3.1208,-1.8473;-2.1429,3.7199,-1.8981; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3609748/Gau-32501.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3609748/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/kresoxim_methyl/gas/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization kresoxim_methyl CONF8 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 16 17 17 18 18 18 19 19 20 22 22 22 23 23 23 7 10 21 22 5 23 21 13 7 8 9 24 25 11 13 14 26 12 16 15 27 17 18 21 15 28 29 19 30 20 31 32 33 34 20 35 36 37 38 39 40 41 42 1.405 1.3542 1.3266 1.421 1.3459 1.4138 1.1981 1.2702 1.5077 1.3939 1.3899 1.097 1.0925 1.3897 1.4833 1.3853 1.0842 1.4018 1.3883 1.385 1.0826 1.3872 1.4992 1.495 1.3855 1.0819 1.0818 1.3891 1.0811 1.3894 1.0836 1.0892 1.0909 1.0904 1.3827 1.0821 1.0817 1.086 1.0904 1.0903 1.0916 1.088 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 21 5 3 7 7 8 1 1 1 6 6 24 6 6 11 6 6 14 1 1 12 8 8 15 10 10 17 5 5 8 9 9 15 11 11 14 10 10 19 12 12 20 12 12 12 32 32 33 16 16 20 17 17 19 2 2 4 2 2 2 37 37 38 3 3 3 40 40 41 1 2 3 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 10 22 23 13 8 9 9 6 24 25 24 25 25 11 13 13 14 26 26 12 16 16 15 27 27 17 18 18 8 21 21 15 28 28 14 29 29 19 30 30 20 31 31 32 33 34 33 34 34 20 35 35 19 36 36 4 13 13 37 38 39 38 39 39 40 41 42 41 42 42 120.4952 116.9805 109.8767 113.1123 122.0405 118.8932 119.0154 115.1305 110.7608 104.8819 109.6522 108.9292 107.0799 119.595 121.894 118.5067 121.2159 119.2398 119.5442 114.8939 124.2256 120.8779 120.9445 119.3021 119.7532 117.9254 120.4866 121.5868 125.2117 114.7989 119.9885 119.6157 120.0118 120.371 119.6099 119.9921 120.3977 119.7225 121.1269 119.1285 121.8424 118.5453 119.6116 110.6075 111.5524 111.8357 107.753 107.7513 107.1423 120.4075 119.1886 120.4033 119.2243 120.2037 120.5719 124.9151 109.7507 125.33 105.8646 111.6777 110.9774 109.8202 109.226 109.2072 111.5938 106.0153 111.6068 109.2461 108.9532 109.355 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 10 10 10 7 7 22 22 21 21 21 23 5 5 5 3 3 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 13 13 6 6 11 11 6 6 26 26 1 1 16 16 1 1 12 12 8 8 27 27 10 10 18 18 10 10 10 17 17 17 5 5 8 8 9 9 28 28 10 10 30 30 12 12 31 31 16 16 35 35 1 1 1 1 1 2 2 2 2 2 3 3 3 3 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 7 7 7 10 10 21 21 22 22 22 5 23 23 23 13 13 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 18 18 21 21 21 21 15 15 15 15 19 19 19 19 20 20 20 20 20 20 20 20 6 24 25 12 16 4 13 37 38 39 13 40 41 42 8 21 1 24 25 1 24 25 11 13 11 13 14 26 14 26 15 27 15 27 5 21 5 21 15 28 15 28 17 18 17 18 19 30 19 30 14 29 14 29 20 31 20 31 32 33 34 32 33 34 2 4 2 4 11 29 11 29 20 35 20 35 19 36 19 36 17 36 17 36 78.8979 -46.2079 -161.4054 166.0699 -14.5196 -5.593 173.6992 179.8829 60.3919 -61.7188 -179.6065 -61.6263 179.5294 60.5466 -2.0987 177.5598 38.935 164.6152 -78.5018 -143.6887 -18.0085 98.8746 177.2795 -1.9503 -0.0938 -179.3236 -176.8751 3.2218 0.5818 -179.3213 -0.3883 179.8045 178.8675 -0.9396 81.2187 -98.4233 -98.0192 82.3388 -0.5856 179.8582 179.3171 -0.2391 179.4649 -0.9254 0.0328 179.6426 -179.4836 -1.2088 -0.1067 178.1681 0.3879 -179.813 -179.8057 -0.0067 -0.0118 179.6777 -179.617 0.0724 -178.3902 -58.4719 61.5055 1.205 121.1234 -118.8992 179.3287 -1.3826 -0.9934 178.2952 0.0966 -179.7016 179.6512 -0.147 0.1602 179.8547 -178.1492 1.5453 0.0647 179.9097 -179.6215 0.2235 -0.1387 -179.9831 -179.8295 0.3261 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 643 A 620 A 980 643 2035.3118960944 42 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= 620 RedAO= T EigKep= 2.16D-06 NBF= 620 NBsUse= 615 1.00D-06 EigRej= 9.47D-07 NBFU= 615 Berny optimization. local minimum Step number 18 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00428 0.00764 0.00841 0.01278 0.01492 0.01572 0.01617 0.01661 0.01846 0.02044 0.02064 0.02184 0.02210 0.02236 0.02242 0.02248 0.02252 0.02257 0.02270 0.02271 0.02279 0.02283 0.02286 0.02293 0.02355 0.02602 0.04177 0.05427 0.06151 0.06573 0.07222 0.07274 0.07709 0.10195 0.10280 0.10567 0.10765 0.10799 0.12090 0.14961 0.15424 0.15898 0.15973 0.15983 0.15997 0.15999 0.16000 0.16000 0.16001 0.16001 0.16012 0.16024 0.16043 0.16050 0.16082 0.16213 0.16766 0.21977 0.22004 0.22372 0.22446 0.23014 0.23740 0.24448 0.24604 0.24743 0.24881 0.24952 0.24989 0.25073 0.25614 0.25957 0.26243 0.30029 0.31028 0.32277 0.32863 0.34047 0.34488 0.34572 0.34626 0.34680 0.34701 0.34774 0.34852 0.35005 0.35030 0.35085 0.35298 0.35463 0.35500 0.35586 0.35688 0.35753 0.35772 0.35786 0.35860 0.39808 0.41944 0.42806 0.42937 0.43184 0.43200 0.43911 0.45438 0.46899 0.47373 0.47691 0.47794 0.47941 0.48130 0.48526 0.50212 0.53707 0.58013 0.59684 0.79367 1.03498 1.29584 -2.52732835e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 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 2.69868 2.59224 2.54211 2.72227 2.60584 2.70793 2.27744 2.41943 2.86330 2.64870 2.63865 2.07080 2.06418 2.63841 2.81964 2.63142 2.05174 2.66223 2.63495 2.63007 2.04860 2.63384 2.84592 2.84459 2.63176 2.04855 2.04827 2.63854 2.04201 2.63986 2.05104 2.06293 2.06648 2.06541 2.62630 2.04890 2.04805 2.05469 2.06168 2.06079 2.06510 2.05944 2.06516 2.10510 2.02569 1.91120 1.96395 2.12170 2.08462 2.07607 2.00809 1.92100 1.81076 1.92394 1.90322 1.89060 2.09045 2.12133 2.07141 2.11470 2.08084 2.08763 1.99902 2.17075 2.11331 2.10782 2.08047 2.09489 2.05609 2.09532 2.13177 2.18288 2.00030 2.09990 2.08850 2.09435 2.10029 2.08874 2.09341 2.10103 2.08841 2.10692 2.08738 2.12575 2.06909 2.08835 1.93255 1.93451 1.93918 1.89673 1.89261 1.86626 2.09981 2.08175 2.10162 2.08300 2.09710 2.10308 2.16907 1.91430 2.19955 1.83776 1.92831 1.91544 1.93907 1.92499 1.91699 1.93004 1.83650 1.92950 1.92296 1.91760 1.92601 1.31234 -0.87375 -2.89341 2.99376 -0.16387 -0.07135 3.04730 3.10141 1.00634 -1.11008 3.13070 -1.07934 3.12777 1.04834 -0.03547 3.09080 0.73558 2.92014 -1.28963 -2.44922 -0.26466 1.80875 3.10537 -0.03647 0.00678 -3.13506 -3.09522 0.05192 0.00430 -3.13175 -0.01311 3.13029 3.12872 -0.01106 1.39134 -1.73412 -1.75050 1.40723 -0.00919 -3.14113 3.12684 -0.00511 3.12628 -0.01382 0.00015 -3.13996 -3.12279 -0.01456 0.00176 3.11000 0.00823 -3.13788 -3.13519 0.00189 -0.00271 3.13708 3.13736 -0.00604 -3.06917 -0.96278 1.10970 0.07397 2.18037 -2.03034 3.11743 -0.04760 -0.03868 3.07946 0.00289 -3.13417 3.13480 -0.00226 -0.00117 3.13467 -3.10978 0.02606 0.00333 -3.14001 -3.13644 0.00341 -0.00132 -3.14116 -3.13709 0.00625 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00008 0.00009 0.00009 -0.00003 0.00006 0.00006 0.00007 0.00003 0.00009 -0.00008 -0.00008 -0.00006 -0.00005 -0.00005 -0.00003 0.00005 0.00004 0.00002 0.00001 -0.00004 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00006 -0.00001 -0.00007 -0.00001 -0.00000 -0.00000 0.00000 -0.00003 -0.00004 -0.00000 -0.00002 0.00003 0.00005 0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00025 -0.00027 -0.00027 -0.00027 -0.00028 -0.00028 -0.00016 -0.00018 -0.00010 -0.00012 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00003 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00004 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00003 -0.00005 0.00009 0.00010 0.00009 -0.00003 0.00006 0.00006 0.00007 0.00003 0.00009 -0.00008 -0.00008 -0.00005 -0.00005 -0.00005 -0.00003 0.00004 0.00004 0.00002 0.00001 -0.00003 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00006 0.00000 -0.00006 -0.00001 -0.00000 -0.00000 0.00000 -0.00003 -0.00004 -0.00000 -0.00002 0.00003 0.00005 0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00025 -0.00027 -0.00027 -0.00027 -0.00028 -0.00028 -0.00016 -0.00018 -0.00010 -0.00012 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 2.69870 2.59222 2.54210 2.72225 2.60587 2.70791 2.27743 2.41942 2.86329 2.64870 2.63865 2.07081 2.06418 2.63841 2.81963 2.63142 2.05174 2.66224 2.63496 2.63007 2.04860 2.63384 2.84592 2.84463 2.63176 2.04855 2.04827 2.63854 2.04201 2.63986 2.05104 2.06293 2.06649 2.06541 2.62630 2.04890 2.04805 2.05469 2.06168 2.06079 2.06510 2.05944 2.06516 2.10510 2.02569 1.91120 1.96395 2.12170 2.08462 2.07607 2.00809 1.92099 1.81074 1.92396 1.90324 1.89061 2.09044 2.12133 2.07142 2.11470 2.08083 2.08763 1.99902 2.17075 2.11330 2.10783 2.08047 2.09489 2.05610 2.09531 2.13177 2.18290 2.00029 2.09989 2.08850 2.09436 2.10029 2.08874 2.09341 2.10103 2.08842 2.10692 2.08738 2.12575 2.06908 2.08835 1.93256 1.93450 1.93919 1.89672 1.89262 1.86625 2.09981 2.08174 2.10162 2.08300 2.09710 2.10308 2.16909 1.91430 2.19954 1.83776 1.92831 1.91545 1.93905 1.92499 1.91699 1.93005 1.83651 1.92952 1.92295 1.91759 1.92600 1.31233 -0.87376 -2.89342 2.99377 -0.16388 -0.07138 3.04725 3.10149 1.00644 -1.10999 3.13067 -1.07928 3.12783 1.04841 -0.03544 3.09089 0.73551 2.92006 -1.28969 -2.44927 -0.26471 1.80872 3.10542 -0.03643 0.00680 -3.13505 -3.09525 0.05188 0.00429 -3.13176 -0.01312 3.13028 3.12872 -0.01107 1.39135 -1.73417 -1.75049 1.40717 -0.00919 -3.14113 3.12684 -0.00510 3.12626 -0.01386 0.00014 -3.13998 -3.12277 -0.01451 0.00177 3.11002 0.00823 -3.13789 -3.13519 0.00188 -0.00271 3.13708 3.13738 -0.00602 -3.06942 -0.96304 1.10943 0.07371 2.18009 -2.03063 3.11727 -0.04779 -0.03879 3.07934 0.00290 -3.13415 3.13480 -0.00225 -0.00117 3.13467 -3.10980 0.02604 0.00332 -3.14000 -3.13644 0.00342 -0.00132 -3.14117 -3.13709 0.00624 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.000671 0.000132 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.988352e-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 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 16 17 17 18 18 18 19 19 20 22 22 22 23 23 23 7 10 21 22 5 23 21 13 7 8 9 24 25 11 13 14 26 12 16 15 27 17 18 21 15 28 29 19 30 20 31 32 33 34 20 35 36 37 38 39 40 41 42 1.4281 1.3718 1.3452 1.4406 1.379 1.433 1.2052 1.2803 1.5152 1.4016 1.3963 1.0958 1.0923 1.3962 1.4921 1.3925 1.0857 1.4088 1.3944 1.3918 1.0841 1.3938 1.506 1.5053 1.3927 1.084 1.0839 1.3963 1.0806 1.397 1.0854 1.0917 1.0935 1.093 1.3898 1.0842 1.0838 1.0873 1.091 1.0905 1.0928 1.0898 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 21 5 3 7 7 8 1 1 1 6 6 24 6 6 11 6 6 14 1 1 12 8 8 15 10 10 17 5 5 8 9 9 15 11 11 14 10 10 19 12 12 20 12 12 12 32 32 33 16 16 20 17 17 19 2 2 4 2 2 2 37 37 38 3 3 3 40 40 41 1 2 3 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 10 22 23 13 8 9 9 6 24 25 24 25 25 11 13 13 14 26 26 12 16 16 15 27 27 17 18 18 8 21 21 15 28 28 14 29 29 19 30 30 20 31 31 32 33 34 33 34 34 20 35 35 19 36 36 4 13 13 37 38 39 38 39 39 40 41 42 41 42 42 120.6136 116.0634 109.5038 112.5259 121.5646 119.4398 118.9502 115.055 110.0649 103.749 110.2339 109.0467 108.3236 119.7737 121.5433 118.683 121.1634 119.2234 119.6124 114.5352 124.3746 121.0837 120.7695 119.2021 120.0284 117.8055 120.0531 122.1413 125.0696 114.609 120.3156 119.6624 119.9977 120.3376 119.676 119.9434 120.3801 119.6571 120.7175 119.598 121.7963 118.55 119.6537 110.7272 110.839 111.107 108.6746 108.4388 106.9285 120.31 119.2754 120.4138 119.3471 120.1552 120.4976 124.2787 109.6816 126.0252 105.2957 110.4841 109.7467 111.1003 110.294 109.8355 110.583 105.2238 110.5525 110.1777 109.8703 110.3525 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 10 10 10 7 7 22 22 21 21 21 23 5 5 5 3 3 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 13 13 6 6 11 11 6 6 26 26 1 1 16 16 1 1 12 12 8 8 27 27 10 10 18 18 10 10 10 17 17 17 5 5 8 8 9 9 28 28 10 10 30 30 12 12 31 31 16 16 35 1 1 1 1 1 2 2 2 2 2 3 3 3 3 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 7 7 7 10 10 21 21 22 22 22 5 23 23 23 13 13 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 18 18 21 21 21 21 15 15 15 15 19 19 19 19 20 20 20 20 20 20 20 6 24 25 12 16 4 13 37 38 39 13 40 41 42 8 21 1 24 25 1 24 25 11 13 11 13 14 26 14 26 15 27 15 27 5 21 5 21 15 28 15 28 17 18 17 18 19 30 19 30 14 29 14 29 20 31 20 31 32 33 34 32 33 34 2 4 2 4 11 29 11 29 20 35 20 35 19 36 19 36 17 36 17 75.1915 -50.062 -165.7799 171.5297 -9.3891 -4.0881 174.5972 177.6975 57.6591 -63.6031 179.3761 -61.8418 179.2078 60.0656 -2.0324 177.0898 42.1458 167.3115 -73.8906 -140.3298 -15.1642 103.6337 177.9247 -2.0895 0.3886 -179.6256 -177.343 2.9747 0.2464 -179.4359 -0.7511 179.3525 179.2627 -0.6337 79.718 -99.3575 -100.296 80.6284 -0.5264 -179.9736 179.1547 -0.2925 179.1229 -0.7919 0.0085 -179.9064 -178.9228 -0.8343 0.1011 178.1897 0.4715 -179.7874 -179.6329 0.1082 -0.1555 179.7412 179.7574 -0.3459 -175.8506 -55.1631 63.5809 4.2384 124.9258 -116.3302 178.6157 -2.7275 -2.2165 176.4403 0.1653 -179.5746 179.6106 -0.1294 -0.067 179.6035 -178.1771 1.4933 0.1906 -179.9092 -179.705 0.1952 -0.0756 -179.9754 -179.7422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0492953295 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.1968999999998 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5057,-.3777,-1.4685;-.4263,-.0486,1.968;2.9231,-1.5847,-.6893;-.3415,-2.2905,1.7335;1.8826,-1.9163,.1526;1.3218,1.1772,-.8279;.5575,.4606,-1.9225;1.6811,.5284,.3615;1.7243,2.4997,-1.0246;-1.6866,.1666,-1.0315;2.4229,1.2115,1.3271;-2.7098,-.7716,-.7915;1.289,-.8863,.6281;2.4754,3.1745,-.0657;2.8249,2.5273,1.1169;-1.8921,1.528,-.8114;-3.934,-.2939,-.327;-2.4618,-2.2369,-1.0352;-3.13,1.9731,-.3434;-4.1545,1.0665,-.0987;.101,-1.1942,1.4997;-1.6466,-.1757,2.7229;3.5486,-2.7806,-1.1709;.1804,1.1821,-2.6561;1.2316,-.2295,-2.4349;1.4405,3.0095,-1.9402;2.6867,.7043,2.2481;2.7773,4.2013,-.2378;3.4034,3.0438,1.8741;-1.0942,2.2394,-.9696;-4.7322,-1.0057,-.1422;-3.373,-2.8154,-.8716;-2.1174,-2.4082,-2.0588;-1.6846,-2.6206,-.3695;-3.2809,3.0324,-.1682;-5.1167,1.4087,.2642;-1.8903,.8334,3.0462;-1.4996,-.8373,3.5779;-2.4368,-.5689,2.0824;3.9694,-3.3548,-.3418;4.3436,-2.4405,-1.8343;2.8308,-3.3941,-1.7211; 0.3674992 0.2353930 0.2004595 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= 641 641 641 641 641 MxSgAt= 42 MxSgA2= 42. 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= 620 RedAO= T EigKep= 1.01D-06 NBF= 620 NBsUse= 616 1.00D-06 EigRej= 8.92D-07 NBFU= 616 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= 641 641 641 641 641 MxSgAt= 42 MxSgA2= 42. 1 5.35931733e-01 9.82536639e-01 -4.19337921e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000094115 0.011864890 -0.003188626 -0.002072369 -0.013181899 0.002124346 -0.013948066 -0.007943099 -0.008431298 0.010290609 0.010801289 0.001948853 0.011718180 0.011633827 0.005743085 0.000628874 -0.000811049 -0.002077206 -0.008944898 -0.004913978 -0.006245604 -0.001175417 0.001787715 -0.000708928 0.000180239 -0.003263116 -0.003911516 0.005593206 -0.003195259 0.001084391 -0.001212003 0.002511359 0.005056580 0.001071596 0.002975334 -0.000395840 0.003446766 -0.007608327 0.004847718 -0.002486753 -0.004809403 -0.000567531 -0.002949499 -0.001138358 0.004033993 -0.004504886 -0.004701037 0.000355640 0.004598015 0.002413477 0.000446088 0.001195539 0.003822074 -0.000485249 -0.000367419 -0.005228484 0.001749970 0.004498990 -0.002134261 0.001610638 -0.008296562 0.004953784 -0.004948633 0.010659445 -0.002500756 0.006438795 -0.005746194 0.010725233 -0.006573273 0.001293120 0.000038647 0.000183910 -0.000031745 0.001593229 0.000349745 0.000238083 -0.000698229 -0.000913399 0.000194373 0.000974074 0.000834571 -0.000740842 -0.001444968 -0.000058055 -0.000904297 -0.000371609 0.001184054 -0.000396861 0.000887009 -0.000310171 0.001068180 0.000680968 0.000065356 0.001969598 0.000355895 0.000325891 -0.001915612 -0.000683195 -0.001596015 -0.002332711 0.000077317 0.001457005 -0.000003557 -0.001521624 0.000603795 0.001264117 -0.000675734 0.000493376 -0.000753422 -0.001582786 -0.000034875 -0.001574490 0.001948443 -0.000109893 -0.000692459 0.001018529 -0.001950657 0.000243188 -0.000239780 0.002411940 -0.001299521 -0.001435114 -0.000547631 0.002291580 -0.000981027 -0.000295342 0.013948066 0.004265888 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1053.26970828517 -1053.26970988641 -0.000001601237 -1053.26970984609 0.000000040322 -1053.26970991515 -0.000000069057 -1053.26970991594 -0.000000000792 -1053.26970991687 -0.000000000932 -1053.26970991663 0.000000000236 -1053.26970991697 -0.000000000332 -1053.26970991680 0.000000000163 -1053.26970992 9 1.048977523923e+03 -6.506850001552e+03 2.379838566488e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245883344 LenY= 4245469252 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) PT170134.400S Wed May 4 07:01:01 2022 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 O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.014376 0.092026 0.132691 -0.163230 -0.061918 0.467849 -0.539846 0.346121 -0.115939 0.176377 -0.269563 0.214223 -0.457761 -0.272824 -0.331918 -0.184580 -0.281761 -0.487195 -0.340114 -0.191447 -0.067689 -0.195642 -0.217724 0.141681 0.194978 0.108159 0.118054 0.126038 0.127936 0.148526 0.112203 0.134368 0.157977 0.189929 0.118248 0.118341 0.155958 0.158881 0.189545 0.154136 0.156353 0.152929 -0.00000 -19.18461 -19.17148 -19.15661 -19.11184 -14.38219 -10.30693 -10.23981 -10.23257 -10.23099 -10.22496 -10.22121 -10.20120 -10.19839 -10.18822 -10.18820 -10.18744 -10.18604 -10.17918 -10.17441 -10.17255 -10.17182 -10.16821 -10.15421 -1.11704 -1.11028 -1.07194 -1.02499 -0.90417 -0.87122 -0.85750 -0.79282 -0.77523 -0.77033 -0.74895 -0.74362 -0.70501 -0.69954 -0.67843 -0.64445 -0.62069 -0.61473 -0.59788 -0.58400 -0.56246 -0.54751 -0.52825 -0.52501 -0.50190 -0.49603 -0.49056 -0.48327 -0.47816 -0.47348 -0.47127 -0.46213 -0.45427 -0.44980 -0.44144 -0.42962 -0.42176 -0.41485 -0.41091 -0.40930 -0.40288 -0.38727 -0.38421 -0.38235 -0.37664 -0.37180 -0.36451 -0.36130 -0.35778 -0.35082 -0.33240 -0.32349 -0.31042 -0.29555 -0.28971 -0.27026 -0.26529 -0.25883 -0.24982 -0.22476 -0.06121 -0.03102 -0.02835 -0.01127 -0.00512 -0.00028 0.00790 0.00943 0.01165 0.02225 0.02584 0.02847 0.03076 0.03623 0.03979 0.04732 0.05014 0.05211 0.05739 0.05913 0.06209 0.06796 0.07192 0.07399 0.07844 0.07969 0.08610 0.08704 0.09167 0.09734 0.10012 0.10553 0.10680 0.11078 0.11459 0.11919 0.12185 0.12664 0.12872 0.13240 0.13663 0.13765 0.13919 0.14155 0.14364 0.14804 0.15163 0.15518 0.15881 0.15939 0.16152 0.16576 0.16919 0.17281 0.17671 0.17925 0.18262 0.18486 0.18695 0.18774 0.19138 0.19328 0.19594 0.19741 0.19916 0.20286 0.20716 0.20884 0.20993 0.21324 0.21453 0.21754 0.22116 0.22416 0.22477 0.22977 0.23298 0.23657 0.23892 0.24419 0.24601 0.24823 0.24896 0.25234 0.25626 0.26052 0.26305 0.26810 0.27099 0.27519 0.27825 0.27995 0.28755 0.29060 0.29307 0.29705 0.30107 0.30231 0.30490 0.30895 0.31112 0.31484 0.31852 0.32872 0.33056 0.33506 0.34044 0.34532 0.34774 0.35106 0.35355 0.35625 0.36043 0.36590 0.36742 0.37204 0.37637 0.37912 0.38337 0.39041 0.39236 0.39807 0.40016 0.41372 0.41832 0.42271 0.42828 0.43750 0.44352 0.45409 0.46085 0.47385 0.47555 0.47889 0.48657 0.49913 0.50216 0.51030 0.51610 0.52260 0.52804 0.53285 0.53634 0.54116 0.54575 0.54983 0.55845 0.56096 0.56423 0.56889 0.57163 0.57945 0.59025 0.59280 0.59652 0.60131 0.60664 0.61433 0.61669 0.62739 0.63797 0.64447 0.64912 0.65413 0.65623 0.66494 0.66546 0.67074 0.67357 0.68589 0.68834 0.69084 0.69688 0.70235 0.70565 0.70814 0.71210 0.71887 0.72173 0.72552 0.73130 0.73957 0.74553 0.75315 0.75366 0.75806 0.76655 0.77123 0.77376 0.78097 0.78285 0.78515 0.78940 0.80069 0.81098 0.81913 0.82721 0.82982 0.83298 0.84306 0.84722 0.85468 0.85601 0.86626 0.87687 0.88905 0.89964 0.90656 0.92073 0.92693 0.93408 0.94116 0.94584 0.95579 0.95665 0.96272 0.97499 0.98488 0.99614 1.00020 1.01130 1.01831 1.03036 1.03207 1.03621 1.04478 1.05621 1.06057 1.06675 1.07478 1.08514 1.09061 1.09444 1.10448 1.11849 1.12857 1.13807 1.14383 1.15835 1.16324 1.17443 1.19040 1.20280 1.20684 1.20892 1.22558 1.23953 1.25142 1.27563 1.29112 1.29361 1.30276 1.30878 1.32953 1.33868 1.34617 1.36984 1.37611 1.38937 1.40056 1.41383 1.41736 1.42717 1.43425 1.44437 1.45094 1.46242 1.46863 1.48779 1.49479 1.49756 1.51410 1.51786 1.52334 1.53425 1.54237 1.54785 1.55070 1.55181 1.56015 1.56572 1.57012 1.57377 1.58126 1.58485 1.58755 1.59214 1.60272 1.60528 1.61719 1.62677 1.62929 1.63832 1.65775 1.66418 1.66661 1.67571 1.68578 1.68922 1.70025 1.71374 1.71635 1.72545 1.73629 1.73862 1.74972 1.75095 1.76219 1.76800 1.77331 1.78284 1.78424 1.79408 1.80703 1.81233 1.82580 1.82684 1.83531 1.84604 1.85149 1.86004 1.86837 1.87992 1.89261 1.90131 1.90596 1.92334 1.92559 1.93250 1.93496 1.94444 1.95062 1.96046 1.96371 1.96679 1.97821 1.98538 1.99434 1.99798 2.00968 2.02978 2.03933 2.04365 2.05251 2.06599 2.07262 2.08263 2.10301 2.11673 2.11723 2.12982 2.14287 2.15035 2.16463 2.17998 2.18208 2.20359 2.21241 2.23804 2.24240 2.26325 2.27993 2.29848 2.31547 2.32830 2.33820 2.35069 2.39120 2.40784 2.40960 2.41822 2.42516 2.43628 2.43780 2.45325 2.46835 2.48389 2.48702 2.49031 2.50138 2.52643 2.53134 2.53697 2.55731 2.56643 2.57246 2.58019 2.59829 2.60202 2.61295 2.62484 2.63287 2.64397 2.64604 2.65923 2.67342 2.68026 2.69851 2.71115 2.72377 2.72819 2.74502 2.74873 2.75931 2.76446 2.77013 2.77273 2.78074 2.78947 2.80280 2.80636 2.81170 2.82040 2.82469 2.83557 2.83988 2.85000 2.86084 2.86376 2.86945 2.88228 2.89778 2.90914 2.91967 2.92386 2.93076 2.93860 2.95197 2.98046 2.99487 3.00846 3.01039 3.02556 3.03072 3.04605 3.06771 3.08120 3.10505 3.10874 3.12615 3.13994 3.14665 3.17059 3.18257 3.19108 3.21092 3.22482 3.23429 3.25165 3.26430 3.27829 3.32281 3.33249 3.36510 3.39141 3.40204 3.40888 3.41283 3.44028 3.44957 3.53083 3.55071 3.55860 3.58963 3.59802 3.63689 3.65031 3.67975 3.72612 3.77960 3.78101 3.79076 3.80944 3.82089 3.82475 3.86476 3.86956 3.89129 3.97192 4.01381 4.03493 4.04492 4.05785 4.07271 4.09441 4.11754 4.13295 4.17037 4.18732 4.22774 4.24908 4.29586 4.34993 4.37475 4.39389 4.72765 4.85223 4.85614 5.04461 5.11422 5.14129 5.22159 5.25733 5.43959 5.47441 5.49021 5.66325 5.80858 5.83567 5.91512 23.63150 23.66242 23.87510 23.88142 23.91418 23.92040 23.94302 23.94927 23.96976 23.98424 23.99524 24.00968 24.07924 24.09076 24.10337 24.10717 24.18632 24.19745 35.58436 49.91173 49.94308 50.00120 50.06229 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 O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.010613 0.085407 0.098330 -0.155486 -0.037980 0.459693 -0.472746 0.335001 -0.144370 0.019486 -0.278883 0.392154 -0.459841 -0.231957 -0.318028 -0.211141 -0.253298 -0.495997 -0.355353 -0.195361 -0.143793 -0.197589 -0.217704 0.143048 0.201174 0.110620 0.118453 0.127780 0.130003 0.136982 0.113233 0.133743 0.158188 0.195819 0.120059 0.119371 0.157746 0.160447 0.194798 0.155442 0.158075 0.155089 -0.00000 5.63865654e-01 1.01201146e+00 -2.77197067e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4332 2.5723 -0.7046 3.0277 -125.5016 -133.1159 -128.8564 -1.7128 -5.9073 5.9978 3.6563 -3.9579 0.3016 -1.7128 -5.9073 5.9978 15.0680 14.8928 18.0249 32.6383 -31.4018 21.2432 21.9023 -1.9207 -26.3448 8.2997 -4449.8123 -2450.9297 -1392.7337 -101.7603 -106.4256 -33.2036 59.3086 -65.0564 10.1945 -1034.6426 -994.5985 -670.0938 80.7351 -29.7952 -7.2375 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1053.2697099 9.379E-9 3.839E-6 2.4432556,-3.2314989,0.7882433,-2.2358263,3.5443637,-4.7714869 C01 [X(C18H19N1O4)] -0.7654651 -0.9018199 -0.1404773 0.000010059 -0.000003297 0.000000320 0.000000642 0.000006161 -0.000000032 -0.000012420 0.000008289 -0.000009492 -0.000000104 0.000001752 -0.000002832 0.000012264 0.000000143 0.000005260 0.000000259 -0.000000859 -0.000002407 -0.000005037 -0.000002534 0.000001835 0.000002174 0.000002490 0.000002980 -0.000000910 0.000000173 0.000001465 -0.000014996 0.000007387 -0.000003175 0.000000979 0.000001059 0.000000689 0.000006127 0.000000357 0.000002712 -0.000008565 -0.000001640 -0.000010184 -0.000000951 -0.000000250 0.000000652 -0.000001050 0.000000605 0.000001261 0.000001834 -0.000003325 0.000001772 -0.000000633 -0.000001228 -0.000001608 -0.000000464 -0.000000951 0.000001830 -0.000000618 -0.000000462 0.000000294 0.000000474 -0.000001614 -0.000000648 0.000010407 -0.000005121 0.000011917 -0.000004554 -0.000000725 -0.000005788 0.000003399 -0.000012216 0.000006481 0.000000321 -0.000000813 -0.000000175 0.000001281 0.000000222 0.000001613 -0.000000442 0.000000279 0.000000420 0.000000556 0.000001306 0.000000435 -0.000000695 0.000000620 0.000001388 0.000000127 0.000000987 0.000001239 -0.000000950 -0.000000237 -0.000000265 -0.000000081 -0.000000383 -0.000000882 -0.000000128 -0.000000158 -0.000000358 0.000000958 -0.000000802 -0.000002931 -0.000000826 -0.000000941 -0.000002108 -0.000001232 -0.000000485 0.000000546 -0.000000122 -0.000000561 0.000000251 0.000000282 0.000000149 0.000000333 0.000000747 0.000000999 0.000000706 0.000001064 0.000000523 -0.000000384 0.000000346 0.000002749 -0.000000696 -0.000000422 0.000000873 -0.000000431 0.000000900 0.000001480 -0.000002002 294.1968999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4804,.1352,-1.5156;.554,.1723,1.9366;-2.594,2.0727,-.7313;.8907,2.3515,1.4607;-1.4583,2.2724,.0248;-1.5699,-.9527,-.6322;-.7514,-.5154,-1.8299;-1.7216,-.1302,.4926;-2.2325,-2.1813,-.6653;1.5585,-.5872,-1.0711;-2.5198,-.5522,1.5575;2.757,.1474,-.9786;-1.0469,1.1974,.5855;-3.0386,-2.5941,.3924;-3.1813,-1.7758,1.5103;1.5097,-1.9335,-.7113;3.8921,-.516,-.5159;2.7829,1.601,-1.3713;2.6648,-2.5675,-.2494;3.8588,-1.8634,-.1488;.2304,1.3476,1.3676;1.8207,.1282,2.6213;-3.0048,3.3152,-1.315;-.5678,-1.3669,-2.4948;-1.3097,.2407,-2.3864;-2.1108,-2.826,-1.5304;-2.6221,.0866,2.4274;-3.5439,-3.5521,.347;-3.8004,-2.0887,2.3432;.5808,-2.4837,-.757;4.8231,.0373,-.4439;3.7973,1.9997,-1.3105;2.4147,1.7347,-2.3923;2.1379,2.1963,-.72;2.6183,-3.6128,.0348;4.7573,-2.3526,.209;1.884,-.8719,3.0431;1.8584,.8876,3.4038;2.6304,.2902,1.909;-3.2536,4.0414,-.5372;-3.8905,3.0761,-1.9033;-2.2177,3.7155,-1.9588; Gaussian 16 GINC-BELVIS8 APULGAR Optimization kresoxim_methyl CONF8 gas EM64L-G16RevC.01 120 C1[X(C18H19NO4)] 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 0 294.1968999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4804,.1352,-1.5156;.554,.1723,1.9366;-2.594,2.0727,-.7313;.8907,2.3515,1.4607;-1.4583,2.2724,.0248;-1.5699,-.9527,-.6322;-.7514,-.5154,-1.8299;-1.7216,-.1302,.4926;-2.2325,-2.1813,-.6653;1.5585,-.5872,-1.0711;-2.5198,-.5522,1.5575;2.757,.1474,-.9786;-1.0469,1.1974,.5855;-3.0386,-2.5941,.3924;-3.1813,-1.7758,1.5103;1.5097,-1.9335,-.7113;3.8921,-.516,-.5159;2.7829,1.601,-1.3713;2.6648,-2.5675,-.2494;3.8588,-1.8634,-.1488;.2304,1.3476,1.3676;1.8207,.1282,2.6213;-3.0048,3.3152,-1.315;-.5678,-1.3669,-2.4948;-1.3097,.2407,-2.3864;-2.1108,-2.826,-1.5304;-2.6221,.0866,2.4274;-3.5439,-3.5521,.347;-3.8004,-2.0887,2.3432;.5808,-2.4837,-.757;4.8231,.0373,-.4439;3.7973,1.9997,-1.3105;2.4147,1.7347,-2.3923;2.1379,2.1963,-.72;2.6183,-3.6128,.0348;4.7573,-2.3526,.209;1.884,-.8719,3.0431;1.8584,.8876,3.4038;2.6304,.2902,1.909;-3.2536,4.0414,-.5372;-3.8905,3.0761,-1.9033;-2.2177,3.7155,-1.9588; Optimization kresoxim_methyl CONF8 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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: "/home/apulgar/almacen/pesticidas/gaussian_results/C3/kresoxim_methyl/gas/CONF8/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 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 16 17 17 18 18 18 19 19 20 22 22 22 23 23 23 7 10 21 22 5 23 21 13 7 8 9 24 25 11 13 14 26 12 16 15 27 17 18 21 15 28 29 19 30 20 31 32 33 34 20 35 36 37 38 39 40 41 42 1.4281 1.3718 1.3452 1.4406 1.379 1.433 1.2052 1.2803 1.5152 1.4016 1.3963 1.0958 1.0923 1.3962 1.4921 1.3925 1.0857 1.4088 1.3944 1.3918 1.0841 1.3938 1.506 1.5053 1.3927 1.084 1.0839 1.3963 1.0806 1.397 1.0854 1.0917 1.0935 1.093 1.3898 1.0842 1.0838 1.0873 1.091 1.0905 1.0928 1.0898 1.0928 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 21 5 3 7 7 8 1 1 1 6 6 24 6 6 11 6 6 14 1 1 12 8 8 15 10 10 17 5 5 8 9 9 15 11 11 14 10 10 19 12 12 20 12 12 12 32 32 33 16 16 20 17 17 19 2 2 4 2 2 2 37 37 38 3 3 3 40 40 41 1 2 3 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 10 22 23 13 8 9 9 6 24 25 24 25 25 11 13 13 14 26 26 12 16 16 15 27 27 17 18 18 8 21 21 15 28 28 14 29 29 19 30 30 20 31 31 32 33 34 33 34 34 20 35 35 19 36 36 4 13 13 37 38 39 38 39 39 40 41 42 41 42 42 120.6136 116.0634 109.5038 112.5259 121.5646 119.4398 118.9502 115.055 110.0649 103.749 110.2339 109.0467 108.3236 119.7737 121.5433 118.683 121.1634 119.2234 119.6124 114.5352 124.3746 121.0837 120.7695 119.2021 120.0284 117.8055 120.0531 122.1413 125.0696 114.609 120.3156 119.6624 119.9977 120.3376 119.676 119.9434 120.3801 119.6571 120.7175 119.598 121.7963 118.55 119.6537 110.7272 110.839 111.107 108.6746 108.4388 106.9285 120.31 119.2754 120.4138 119.3471 120.1552 120.4976 124.2787 109.6816 126.0252 105.2957 110.4841 109.7467 111.1003 110.294 109.8355 110.583 105.2238 110.5525 110.1777 109.8703 110.3525 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 10 10 10 7 7 22 22 21 21 21 23 5 5 5 3 3 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 13 13 6 6 11 11 6 6 26 26 1 1 16 16 1 1 12 12 8 8 27 27 10 10 18 18 10 10 10 17 17 17 5 5 8 8 9 9 28 28 10 10 30 30 12 12 31 31 16 16 35 35 1 1 1 1 1 2 2 2 2 2 3 3 3 3 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 7 7 7 10 10 21 21 22 22 22 5 23 23 23 13 13 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 18 18 21 21 21 21 15 15 15 15 19 19 19 19 20 20 20 20 20 20 20 20 6 24 25 12 16 4 13 37 38 39 13 40 41 42 8 21 1 24 25 1 24 25 11 13 11 13 14 26 14 26 15 27 15 27 5 21 5 21 15 28 15 28 17 18 17 18 19 30 19 30 14 29 14 29 20 31 20 31 32 33 34 32 33 34 2 4 2 4 11 29 11 29 20 35 20 35 19 36 19 36 17 36 17 36 75.1915 -50.062 -165.7799 171.5297 -9.3891 -4.0881 174.5972 177.6975 57.6591 -63.6031 179.3761 -61.8418 179.2078 60.0656 -2.0324 177.0898 42.1458 167.3115 -73.8906 -140.3298 -15.1642 103.6337 177.9247 -2.0895 0.3886 -179.6256 -177.343 2.9747 0.2464 -179.4359 -0.7511 179.3525 179.2627 -0.6337 79.718 -99.3575 -100.296 80.6284 -0.5264 -179.9736 179.1547 -0.2925 179.1229 -0.7919 0.0085 -179.9064 -178.9228 -0.8343 0.1011 178.1897 0.4715 -179.7874 -179.6329 0.1082 -0.1555 179.7412 179.7574 -0.3459 -175.8506 -55.1631 63.5809 4.2384 124.9258 -116.3302 178.6157 -2.7275 -2.2165 176.4403 0.1653 -179.5746 179.6106 -0.1294 -0.067 179.6035 -178.1771 1.4933 0.1906 -179.9092 -179.705 0.1952 -0.0756 -179.9754 -179.7422 0.3579 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00147 0.00155 0.00208 0.00306 0.00429 0.00506 0.01055 0.01606 0.01654 0.01695 0.01699 0.01723 0.01816 0.01973 0.02084 0.02162 0.02217 0.02367 0.02407 0.02427 0.02463 0.02652 0.02699 0.02728 0.02819 0.02847 0.03144 0.04825 0.05548 0.05744 0.05837 0.06064 0.06319 0.08217 0.08255 0.08382 0.08435 0.08446 0.10071 0.10398 0.11061 0.11091 0.11671 0.11875 0.12163 0.12230 0.12258 0.12510 0.12564 0.12732 0.12951 0.14661 0.15160 0.16063 0.16816 0.17651 0.18119 0.18485 0.18680 0.18771 0.18799 0.18901 0.18948 0.19167 0.19301 0.19324 0.19518 0.20255 0.21777 0.22409 0.22777 0.23483 0.23962 0.25517 0.27640 0.28650 0.28697 0.29089 0.31013 0.31901 0.32127 0.32795 0.33134 0.33187 0.33561 0.33721 0.33886 0.34050 0.34152 0.34270 0.34601 0.34754 0.35036 0.35249 0.35415 0.35532 0.35553 0.35604 0.35698 0.35759 0.36168 0.36330 0.36778 0.38378 0.40256 0.40653 0.41433 0.43199 0.45644 0.45709 0.46299 0.46408 0.46916 0.47608 0.50199 0.50429 0.55768 0.71838 0.85985 1.12781 Angle between quadratic step and forces= 78.66 degrees. 1 2 0.00036888 0.00000015 0.00000014 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 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 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 2.69868 2.59224 2.54211 2.72227 2.60584 2.70793 2.27744 2.41943 2.86330 2.64870 2.63865 2.07080 2.06418 2.63841 2.81964 2.63142 2.05174 2.66223 2.63495 2.63007 2.04860 2.63384 2.84592 2.84459 2.63176 2.04855 2.04827 2.63854 2.04201 2.63986 2.05104 2.06293 2.06648 2.06541 2.62630 2.04890 2.04805 2.05469 2.06168 2.06079 2.06510 2.05944 2.06516 2.10510 2.02569 1.91120 1.96395 2.12170 2.08462 2.07607 2.00809 1.92100 1.81076 1.92394 1.90322 1.89060 2.09045 2.12133 2.07141 2.11470 2.08084 2.08763 1.99902 2.17075 2.11331 2.10782 2.08047 2.09489 2.05609 2.09532 2.13177 2.18288 2.00030 2.09990 2.08850 2.09435 2.10029 2.08874 2.09341 2.10103 2.08841 2.10692 2.08738 2.12575 2.06909 2.08835 1.93255 1.93451 1.93918 1.89673 1.89261 1.86626 2.09981 2.08175 2.10162 2.08300 2.09710 2.10308 2.16907 1.91430 2.19955 1.83776 1.92831 1.91544 1.93907 1.92499 1.91699 1.93004 1.83650 1.92950 1.92296 1.91760 1.92601 1.31234 -0.87375 -2.89341 2.99376 -0.16387 -0.07135 3.04730 3.10141 1.00634 -1.11008 3.13070 -1.07934 3.12777 1.04834 -0.03547 3.09080 0.73558 2.92014 -1.28963 -2.44922 -0.26466 1.80875 3.10537 -0.03647 0.00678 -3.13506 -3.09522 0.05192 0.00430 -3.13175 -0.01311 3.13029 3.12872 -0.01106 1.39134 -1.73412 -1.75050 1.40723 -0.00919 -3.14113 3.12684 -0.00511 3.12628 -0.01382 0.00015 -3.13996 -3.12279 -0.01456 0.00176 3.11000 0.00823 -3.13788 -3.13519 0.00189 -0.00271 3.13708 3.13736 -0.00604 -3.06917 -0.96278 1.10970 0.07397 2.18037 -2.03034 3.11743 -0.04760 -0.03868 3.07946 0.00289 -3.13417 3.13480 -0.00226 -0.00117 3.13467 -3.10978 0.02606 0.00333 -3.14001 -3.13644 0.00341 -0.00132 -3.14116 -3.13709 0.00625 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00003 -0.00002 0.00004 -0.00004 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00003 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00002 -0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00003 -0.00003 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00003 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 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3.07948 0.00290 -3.13415 3.13480 -0.00225 -0.00118 3.13467 -3.10981 0.02603 0.00333 -3.13999 -3.13645 0.00341 -0.00131 -3.14117 -3.13709 0.00623 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.002065 0.000369 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.228407e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 643 A 620 A 620 980 643 83 83 2024.8136463705 42 42 42 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 -0.0494451457 0.000000 3.453224 0.000000 3.717656 4.543048 0.000000 3.733468 2.255719 4.126244 0.000000 3.271009 3.480632 1.378950 2.754231 0.000000 2.483532 3.517888 3.195492 4.620826 3.293238 0.000000 1.428082 4.045222 3.361594 4.663006 3.422280 1.515192 0.000000 2.992032 2.712038 2.666776 3.730916 2.461857 1.401630 2.546323 0.000000 3.667328 4.480466 4.269823 5.900876 4.572923 1.396311 2.515003 2.410172 0.000000 1.371756 3.260667 4.943017 3.935966 4.298796 3.180093 2.432352 3.662323 4.132446 0.000000 4.349506 3.180735 3.483448 4.480165 3.384456 2.420214 3.821451 1.396186 2.770856 4.852102 0.000000 2.339097 3.654050 5.692208 3.780411 4.826151 4.477995 3.670526 4.722201 5.515075 1.408792 5.896262 0.000000 2.806382 2.332277 2.212102 2.419143 1.280305 2.525677 2.975778 1.492087 3.792876 3.566125 2.485036 4.244875 0.000000 4.844916 4.790036 4.820689 6.406135 5.129854 2.429205 3.806716 2.795579 1.392489 5.225141 2.407449 6.556225 4.287117 0.000000 5.120216 4.234395 4.492252 5.798096 4.643650 2.804333 4.318586 2.423751 2.407903 5.526462 1.391774 6.719897 3.775039 1.392666 0.000000 2.446588 3.515598 5.734968 4.843744 5.200074 3.232987 2.893871 3.891315 3.750642 1.394357 4.826202 2.440756 4.245074 4.726650 5.192883 0.000000 3.614285 4.198969 6.986933 4.597613 6.057624 5.480688 4.825812 5.716586 6.348720 2.399823 6.738900 1.393768 5.342573 7.292308 7.464992 2.779109 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4.841895 6.583864 3.454023 6.151132 5.825101 6.949399 7.929983 6.036487 8.239280 8.676854 4.640579 6.995557 0.000000 2.077029 4.823407 4.364165 5.621371 4.515140 2.155256 1.095822 3.432944 2.604082 2.675081 4.571128 3.955572 4.036514 3.993317 4.799802 2.796019 4.952886 4.614983 4.114940 5.034388 4.787891 5.840812 5.408627 0.000000 1.993505 4.708174 2.782949 4.908943 3.156621 2.137567 1.092317 2.931881 3.111239 3.262227 4.200925 4.304538 3.133133 4.329781 4.770050 3.934720 5.579468 4.430600 5.314996 6.012304 4.205949 5.906755 3.670684 1.773867 0.000000 3.934903 5.302040 4.986893 6.690430 5.370173 2.146810 2.697517 3.392858 1.085733 4.322787 3.856536 5.730695 4.668699 2.147549 3.390401 3.817734 6.511519 6.600889 4.951104 6.202489 5.594503 6.435893 6.209705 2.332302 3.283164 0.000000 5.017541 3.215007 3.731333 4.289966 3.450315 3.398262 4.689018 2.145100 3.854892 5.492782 1.084070 6.367069 2.666056 3.391237 2.149957 5.568140 7.173659 6.777759 6.493085 7.241651 3.293940 4.447254 4.957447 5.528181 4.991897 4.940548 0.000000 5.767222 5.761195 5.805397 7.467096 6.195024 3.407686 4.664611 3.879601 2.150257 6.069230 3.393128 7.425953 5.371160 1.084048 2.154014 5.410978 8.078165 8.338786 6.314477 7.609019 6.268451 6.891735 7.086070 4.659153 5.181530 2.470979 4.291564 0.000000 6.177489 4.923253 5.312678 6.519147 5.466180 3.888207 5.402435 3.403184 3.393814 6.529059 2.148911 7.683316 4.633496 2.154337 1.083896 6.127870 8.355950 8.411342 6.982004 8.057498 5.385766 6.048832 6.573982 5.863120 5.830813 4.289888 2.475295 2.488376 0.000000 2.728442 3.782972 5.553420 5.328528 5.233560 2.642956 2.607682 3.521560 2.830961 2.156660 4.324491 3.421651 4.242932 3.799090 4.449181 1.080586 3.859385 4.680994 2.146530 3.391147 4.394941 4.446627 6.840729 2.363567 3.694787 2.821311 5.196676 4.401519 5.381607 0.000000 4.473994 4.889742 7.696631 4.944348 6.683650 6.471918 5.770684 6.613423 7.399467 3.382449 7.633519 2.136953 6.071444 8.332401 8.436620 3.864469 1.085366 2.732717 3.388370 2.151699 5.107937 4.291618 8.531090 5.936307 6.436290 7.580049 7.979824 9.138681 9.308664 4.944745 0.000000 3.810508 4.939836 6.417926 4.031420 5.429483 6.163094 5.223590 6.184321 7.365836 3.429553 7.392142 2.150219 5.263586 8.410239 8.420974 4.589354 2.639904 1.091656 4.823654 4.034498 4.507860 4.782158 6.928196 5.638345 5.507573 7.631586 7.670813 9.352165 9.369585 5.545563 2.377840 0.000000 2.658679 4.964167 5.287769 4.189182 4.596987 5.118370 3.924746 5.376782 6.317805 2.805429 6.721682 2.153035 4.597736 7.498810 7.672686 4.135312 3.281690 1.093534 4.812880 4.479476 4.365605 5.298169 5.747183 4.304241 4.012946 6.482557 7.163526 8.423759 8.698906 4.881908 3.532386 1.775387 0.000000 2.761920 3.696249 4.733541 2.516976 3.673331 4.865330 4.114978 4.666725 6.185996 2.864751 5.868153 2.155945 3.584010 7.140083 7.003254 4.177273 3.236546 1.092969 4.815823 4.446217 2.952448 3.942301 5.296601 4.813244 4.299706 6.628073 6.083959 8.152595 7.937673 4.932357 3.456490 1.772303 1.756824 0.000000 4.584929 4.712231 7.751058 6.371022 7.159214 5.006194 4.942190 5.583210 5.105791 3.391172 6.171334 3.896778 6.072483 5.758947 6.259957 2.146081 3.393504 5.402590 1.084231 2.152367 5.664223 4.617479 9.024317 4.646914 6.011707 5.043079 6.846287 6.170398 6.989324 2.460296 4.291074 5.890638 5.876072 5.877520 0.000000 5.239750 5.198755 8.631825 6.216558 7.749735 6.534574 6.154472 6.855280 7.046299 3.871370 7.616771 3.414876 6.814197 7.801716 8.065189 3.401397 2.155728 4.693302 2.152877 1.083783 5.960393 4.538392 9.731245 6.052991 7.090123 7.100666 8.082464 8.388516 8.823682 4.288739 2.478389 4.708830 5.381544 5.330697 2.488688 0.000000 4.875120 2.020843 6.555155 3.725720 5.492582 5.044225 5.551492 4.478375 5.693232 4.136874 4.658623 4.239736 4.348907 5.850120 5.368856 3.919579 4.101930 5.139178 3.784832 3.882155 3.235440 1.087293 7.773473 6.076613 6.396727 6.379196 4.647940 6.626826 5.855154 4.328654 4.650165 5.555303 6.051506 4.862021 4.135388 4.298844 0.000000 5.163840 2.089370 6.190921 2.618169 4.933119 5.606135 6.014206 4.725156 6.535370 4.721126 4.964894 4.534345 4.059546 6.720894 6.006497 5.001399 4.633532 4.915818 5.092425 4.918343 2.647247 1.090995 7.198037 6.764782 6.631875 7.341061 4.655122 7.631471 6.481110 5.505427 4.931171 5.217350 5.884030 4.335422 5.672774 5.395219 1.796264 0.000000 4.046586 2.079901 6.119078 2.734270 4.919043 5.064135 5.105425 4.595969 6.031905 3.286351 5.230471 2.893936 4.012205 6.538871 6.180944 3.614899 2.849964 3.535868 3.581413 3.222110 2.677904 1.090521 7.162480 5.689355 5.829081 6.634741 5.281984 7.438128 6.870428 4.359315 3.226145 3.827475 4.542567 3.284378 4.329731 3.794511 1.787160 1.785194 0.000000 5.491704 5.965561 2.085358 4.901348 2.582317 5.271108 5.356948 4.561792 6.307245 6.698172 5.101756 7.175387 3.770700 6.703746 6.167430 7.643221 8.475383 6.564351 8.876223 9.252276 4.798303 7.144135 1.092804 6.347880 4.652273 7.032349 4.982809 7.650276 6.795095 7.571537 9.015243 7.381237 6.394722 5.701471 9.664001 10.276911 7.959626 7.184102 7.394427 0.000000 5.282460 6.552140 2.015258 5.890811 3.206113 4.819923 4.770597 4.552433 5.649933 6.618465 5.198126 7.322731 4.220088 6.176306 5.974582 7.461826 8.683176 6.855167 8.806635 9.355698 5.537918 7.860037 1.089809 5.579484 3.864387 6.175863 5.412985 7.008272 6.686905 7.226197 9.342959 7.785452 6.464901 6.206175 9.532125 10.426744 8.567340 8.124321 8.050926 1.789832 0.000000 4.504960 5.950701 2.085007 4.818304 2.567884 4.896048 4.479647 4.587473 6.037028 5.793173 5.537998 6.200002 3.766270 6.783295 6.566388 6.881899 7.570817 5.460932 8.138554 8.445371 4.760831 7.082032 1.092835 5.370313 3.616826 6.556393 5.707146 7.739058 7.395968 6.906952 8.086798 6.288453 5.056740 4.776415 9.003583 9.495868 7.930217 7.305427 7.084978 1.788950 1.791761 0.000000 C18H19NO4 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 0 294.1968999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5057,-.3777,-1.4685;-.4263,-.0486,1.968;2.9231,-1.5847,-.6893;-.3415,-2.2905,1.7335;1.8826,-1.9163,.1526;1.3218,1.1772,-.8279;.5575,.4606,-1.9225;1.6811,.5284,.3615;1.7243,2.4997,-1.0246;-1.6866,.1666,-1.0315;2.4229,1.2115,1.3271;-2.7098,-.7716,-.7915;1.289,-.8863,.6281;2.4754,3.1745,-.0657;2.8249,2.5273,1.1169;-1.8921,1.528,-.8114;-3.934,-.2939,-.327;-2.4618,-2.2369,-1.0352;-3.13,1.9731,-.3434;-4.1545,1.0665,-.0987;.101,-1.1942,1.4997;-1.6466,-.1757,2.7229;3.5486,-2.7806,-1.1709;.1804,1.1821,-2.6561;1.2316,-.2295,-2.4349;1.4405,3.0095,-1.9402;2.6867,.7043,2.2481;2.7773,4.2013,-.2378;3.4034,3.0438,1.8741;-1.0942,2.2394,-.9696;-4.7322,-1.0057,-.1422;-3.373,-2.8154,-.8716;-2.1174,-2.4082,-2.0588;-1.6846,-2.6206,-.3695;-3.2809,3.0324,-.1682;-5.1167,1.4087,.2642;-1.8903,.8334,3.0462;-1.4996,-.8373,3.5779;-2.4368,-.5689,2.0824;3.9694,-3.3548,-.3418;4.3436,-2.4405,-1.8343;2.8308,-3.3941,-1.7211; 0.3674992 0.2353930 0.2004595 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= 620 RedAO= T EigKep= 1.01D-06 NBF= 620 NBsUse= 616 1.00D-06 EigRej= 8.92D-07 NBFU= 616 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= 641 641 641 641 641 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1053.26970991672 -1053.26970992 1 1.048977522971e+03 -6.506850001982e+03 2.379838567869e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245883344 LenY= 4245469252 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= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 12979 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 820000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 80.47% of shell-pairs survive, threshold= 0.20 IRatSp=80. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 4.42D-14 1.00D-09 XBig12= 2.89D+02 6.38D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 4.42D-14 1.00D-09 XBig12= 8.56D+01 1.39D+00. 126 vectors produced by pass 2 Test12= 4.42D-14 1.00D-09 XBig12= 6.87D-01 7.02D-02. 126 vectors produced by pass 3 Test12= 4.42D-14 1.00D-09 XBig12= 3.41D-03 4.96D-03. 126 vectors produced by pass 4 Test12= 4.42D-14 1.00D-09 XBig12= 7.97D-06 2.56D-04. 116 vectors produced by pass 5 Test12= 4.42D-14 1.00D-09 XBig12= 1.11D-08 6.16D-06. 49 vectors produced by pass 6 Test12= 4.42D-14 1.00D-09 XBig12= 1.35D-11 3.90D-07. 3 vectors produced by pass 7 Test12= 4.42D-14 1.00D-09 XBig12= 1.77D-14 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 798 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.805 3.459 249.386 -14.079 8.496 190.445 353.383 7.316 406.051 -25.691 10.536 308.879 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT113363.900S Wed May 4 08:19:48 2022 -19.18461 -19.17148 -19.15661 -19.11184 -14.38219 -10.30693 -10.23981 -10.23257 -10.23099 -10.22496 -10.22121 -10.20120 -10.19839 -10.18822 -10.18820 -10.18744 -10.18604 -10.17918 -10.17441 -10.17255 -10.17182 -10.16821 -10.15421 -1.11704 -1.11028 -1.07194 -1.02499 -0.90417 -0.87122 -0.85750 -0.79282 -0.77523 -0.77033 -0.74895 -0.74362 -0.70501 -0.69954 -0.67843 -0.64445 -0.62069 -0.61473 -0.59788 -0.58400 -0.56246 -0.54751 -0.52825 -0.52501 -0.50190 -0.49603 -0.49056 -0.48327 -0.47816 -0.47348 -0.47127 -0.46213 -0.45427 -0.44980 -0.44144 -0.42962 -0.42176 -0.41485 -0.41091 -0.40930 -0.40288 -0.38727 -0.38421 -0.38235 -0.37664 -0.37180 -0.36451 -0.36130 -0.35778 -0.35082 -0.33240 -0.32349 -0.31042 -0.29555 -0.28971 -0.27026 -0.26529 -0.25883 -0.24982 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2.43780 2.45325 2.46835 2.48389 2.48702 2.49031 2.50138 2.52643 2.53134 2.53697 2.55731 2.56643 2.57246 2.58019 2.59829 2.60202 2.61295 2.62484 2.63287 2.64397 2.64604 2.65923 2.67342 2.68026 2.69851 2.71115 2.72377 2.72819 2.74502 2.74873 2.75931 2.76446 2.77013 2.77273 2.78074 2.78947 2.80280 2.80636 2.81170 2.82040 2.82469 2.83557 2.83988 2.85000 2.86084 2.86376 2.86945 2.88228 2.89778 2.90914 2.91967 2.92386 2.93076 2.93860 2.95197 2.98046 2.99487 3.00846 3.01039 3.02556 3.03072 3.04605 3.06771 3.08120 3.10505 3.10874 3.12615 3.13994 3.14665 3.17059 3.18257 3.19108 3.21092 3.22482 3.23429 3.25165 3.26430 3.27829 3.32281 3.33249 3.36510 3.39141 3.40204 3.40888 3.41283 3.44028 3.44957 3.53083 3.55071 3.55860 3.58963 3.59802 3.63689 3.65031 3.67975 3.72612 3.77960 3.78101 3.79076 3.80944 3.82089 3.82475 3.86476 3.86956 3.89129 3.97192 4.01381 4.03493 4.04492 4.05785 4.07271 4.09441 4.11754 4.13295 4.17037 4.18732 4.22774 4.24908 4.29586 4.34993 4.37475 4.39389 4.72765 4.85223 4.85614 5.04461 5.11422 5.14129 5.22159 5.25733 5.43959 5.47441 5.49021 5.66325 5.80858 5.83567 5.91512 23.63150 23.66242 23.87510 23.88142 23.91418 23.92040 23.94302 23.94927 23.96976 23.98424 23.99524 24.00968 24.07924 24.09076 24.10337 24.10717 24.18632 24.19745 35.58436 49.91173 49.94308 50.00120 50.06229 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 O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.010613 0.085407 0.098330 -0.155486 -0.037980 0.459693 -0.472746 0.335001 -0.144370 0.019485 -0.278883 0.392154 -0.459841 -0.231957 -0.318028 -0.211141 -0.253298 -0.495997 -0.355353 -0.195361 -0.143793 -0.197589 -0.217704 0.143048 0.201174 0.110620 0.118453 0.127780 0.130003 0.136982 0.113233 0.133743 0.158188 0.195819 0.120059 0.119371 0.157746 0.160447 0.194798 0.155442 0.158075 0.155089 -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 C C C C C C C C C C C C C C C C C C -0.010613 0.085407 0.098330 -0.155486 -0.037980 0.459693 -0.128524 0.335001 -0.033750 0.019485 -0.160430 0.392154 -0.459841 -0.104177 -0.188025 -0.074159 -0.140065 -0.008247 -0.235293 -0.075990 -0.143793 0.315403 0.250901 0.00000 5.63865022e-01 1.01201091e+00 -2.77196421e-01 2.52805054e+02 3.45865980e+00 2.49386166e+02 -1.40789854e+01 8.49569619e+00 1.90444568e+02 -5.1263 -0.6263 -0.0005 -0.0001 0.0005 1.5385 18.2199 28.0435 40.8687 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.1480 28.0307 40.8659 60.1051 69.5694 74.2131 95.0287 106.4381 119.8569 130.1168 136.8712 145.3229 159.1150 177.9988 181.9989 201.1176 233.3245 255.1255 293.1708 304.0230 309.3540 323.5668 345.5873 377.4541 386.9704 411.3107 450.9659 456.8844 503.9529 525.6766 536.2709 559.4417 585.9258 603.7724 628.7161 649.4066 721.9727 727.6060 740.2777 761.1869 765.3197 774.2911 797.4960 802.3700 829.5203 850.0691 857.7667 887.5079 913.0580 941.2426 960.9647 983.0178 1000.4673 1007.8592 1013.2950 1020.2859 1033.7922 1041.1389 1069.1648 1071.5033 1076.0892 1096.4833 1141.8763 1148.9314 1170.0998 1176.7763 1194.2379 1194.7285 1203.6909 1208.5871 1214.2671 1221.4282 1235.6358 1248.1497 1284.2922 1300.2067 1309.5973 1319.8302 1333.3803 1350.4731 1404.6999 1425.9348 1461.2570 1469.4393 1470.4487 1474.7937 1478.0592 1481.8634 1483.1635 1492.5201 1494.3783 1501.6304 1504.5606 1522.3799 1525.1604 1615.6916 1623.3807 1638.5550 1641.6006 1664.3884 1788.0904 3019.4735 3025.4825 3030.5327 3049.6864 3081.0305 3087.8141 3098.3396 3107.1196 3127.8209 3134.9034 3150.6248 3154.4492 3159.3847 3165.8924 3166.7210 3176.8762 3184.8608 3189.6791 3215.1933 5.2625 4.8913 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Gaussian 16 4-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C18H19NO4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.1968999999998 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/kresoxim_methyl/gas #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction kresoxim_methyl CONF8 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 643 A 620 A 620 980 643 83 83 2024.8136463705 42 42 42 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 -0.0494451457 0.000000 3.453224 0.000000 3.717656 4.543048 0.000000 3.733468 2.255719 4.126244 0.000000 3.271009 3.480632 1.378950 2.754231 0.000000 2.483532 3.517888 3.195492 4.620826 3.293238 0.000000 1.428082 4.045222 3.361594 4.663006 3.422280 1.515192 0.000000 2.992032 2.712038 2.666776 3.730916 2.461857 1.401630 2.546323 0.000000 3.667328 4.480466 4.269823 5.900876 4.572923 1.396311 2.515003 2.410172 0.000000 1.371756 3.260667 4.943017 3.935966 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5057,-.3777,-1.4685;-.4263,-.0486,1.968;2.9231,-1.5847,-.6893;-.3415,-2.2905,1.7335;1.8826,-1.9163,.1526;1.3218,1.1772,-.8279;.5575,.4606,-1.9225;1.6811,.5284,.3615;1.7243,2.4997,-1.0246;-1.6866,.1666,-1.0315;2.4229,1.2115,1.3271;-2.7098,-.7716,-.7915;1.289,-.8863,.6281;2.4754,3.1745,-.0657;2.8249,2.5273,1.1169;-1.8921,1.528,-.8114;-3.934,-.2939,-.327;-2.4618,-2.2369,-1.0352;-3.13,1.9731,-.3434;-4.1545,1.0665,-.0987;.101,-1.1942,1.4997;-1.6466,-.1757,2.7229;3.5486,-2.7806,-1.1709;.1804,1.1821,-2.6561;1.2316,-.2295,-2.4349;1.4405,3.0095,-1.9402;2.6867,.7043,2.2481;2.7773,4.2013,-.2378;3.4034,3.0438,1.8741;-1.0942,2.2394,-.9696;-4.7322,-1.0057,-.1422;-3.373,-2.8154,-.8716;-2.1174,-2.4082,-2.0588;-1.6846,-2.6206,-.3695;-3.2809,3.0324,-.1682;-5.1167,1.4087,.2642;-1.8903,.8334,3.0462;-1.4996,-.8373,3.5779;-2.4368,-.5689,2.0824;3.9694,-3.3548,-.3418;4.3436,-2.4405,-1.8343;2.8308,-3.3941,-1.7211; 0.3674992 0.2353930 0.2004595 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= 620 RedAO= T EigKep= 1.01D-06 NBF= 620 NBsUse= 616 1.00D-06 EigRej= 8.92D-07 NBFU= 616 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= 641 641 641 641 641 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1053.26970991685 -1053.26970992 1 1.048977524678e+03 -6.506850003634e+03 2.379838567814e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245883344 LenY= 4245469252 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. PT802.500S Wed May 4 08:20:23 2022 -19.18461 -19.17148 -19.15661 -19.11184 -14.38219 -10.30693 -10.23981 -10.23257 -10.23099 -10.22496 -10.22121 -10.20120 -10.19839 -10.18822 -10.18820 -10.18744 -10.18604 -10.17918 -10.17441 -10.17255 -10.17182 -10.16821 -10.15421 -1.11704 -1.11028 -1.07194 -1.02499 -0.90417 -0.87122 -0.85750 -0.79282 -0.77523 -0.77033 -0.74895 -0.74362 -0.70501 -0.69954 -0.67843 -0.64445 -0.62069 -0.61473 -0.59788 -0.58400 -0.56246 -0.54751 -0.52825 -0.52501 -0.50190 -0.49603 -0.49056 -0.48327 -0.47816 -0.47348 -0.47127 -0.46213 -0.45427 -0.44980 -0.44144 -0.42962 -0.42176 -0.41485 -0.41091 -0.40930 -0.40288 -0.38727 -0.38421 -0.38235 -0.37664 -0.37180 -0.36451 -0.36130 -0.35778 -0.35082 -0.33240 -0.32349 -0.31042 -0.29555 -0.28971 -0.27026 -0.26529 -0.25883 -0.24982 -0.22476 -0.06121 -0.03102 -0.02835 -0.01127 -0.00512 -0.00028 0.00790 0.00943 0.01165 0.02225 0.02584 0.02847 0.03076 0.03623 0.03979 0.04732 0.05014 0.05211 0.05739 0.05913 0.06209 0.06796 0.07192 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2.71115 2.72377 2.72819 2.74502 2.74873 2.75931 2.76446 2.77013 2.77273 2.78074 2.78947 2.80280 2.80636 2.81170 2.82040 2.82469 2.83557 2.83988 2.85000 2.86084 2.86376 2.86945 2.88228 2.89778 2.90914 2.91967 2.92386 2.93076 2.93860 2.95197 2.98046 2.99487 3.00846 3.01039 3.02556 3.03072 3.04605 3.06771 3.08120 3.10505 3.10874 3.12615 3.13994 3.14665 3.17059 3.18257 3.19108 3.21092 3.22482 3.23429 3.25165 3.26430 3.27829 3.32281 3.33249 3.36510 3.39141 3.40204 3.40888 3.41283 3.44028 3.44957 3.53083 3.55071 3.55860 3.58963 3.59802 3.63689 3.65031 3.67975 3.72612 3.77960 3.78101 3.79076 3.80944 3.82089 3.82475 3.86476 3.86956 3.89129 3.97192 4.01381 4.03493 4.04492 4.05785 4.07271 4.09441 4.11754 4.13295 4.17037 4.18732 4.22774 4.24908 4.29586 4.34993 4.37475 4.39389 4.72765 4.85223 4.85614 5.04461 5.11422 5.14129 5.22159 5.25733 5.43959 5.47441 5.49021 5.66325 5.80858 5.83567 5.91512 23.63150 23.66242 23.87510 23.88142 23.91418 23.92040 23.94302 23.94927 23.96976 23.98424 23.99524 24.00968 24.07924 24.09076 24.10337 24.10717 24.18632 24.19745 35.58436 49.91173 49.94308 50.00120 50.06229 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 O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.010614 0.085407 0.098330 -0.155486 -0.037980 0.459693 -0.472746 0.335001 -0.144369 0.019486 -0.278884 0.392154 -0.459841 -0.231957 -0.318028 -0.211141 -0.253298 -0.495997 -0.355353 -0.195361 -0.143792 -0.197589 -0.217704 0.143048 0.201174 0.110620 0.118453 0.127780 0.130003 0.136982 0.113233 0.133743 0.158188 0.195819 0.120059 0.119371 0.157746 0.160447 0.194798 0.155442 0.158075 0.155089 -0.00000 1.4332 2.5723 -0.7046 3.0277 -125.5016 -133.1159 -128.8564 -1.7128 -5.9073 5.9978 3.6563 -3.9579 0.3016 -1.7128 -5.9073 5.9978 15.0681 14.8928 18.0249 32.6383 -31.4018 21.2432 21.9023 -1.9207 -26.3448 8.2997 -4449.8125 -2450.9297 -1392.7337 -101.7602 -106.4256 -33.2036 59.3086 -65.0564 10.1945 -1034.6426 -994.5985 -670.0938 80.7351 -29.7952 -7.2375 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 APULGAR 2022-05-04T00:00:00.000 0 Wavefunction kresoxim_methyl CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1053.2697099 RMSD=8.200e-09 Dipole=-0.7654659,-0.9018206,-0.140478 Quadrupole=2.4432508,-3.2314944,0.7882436,-2.2358242,3.544364,-4.7714875 PG=C01 [X(C18H19N1O4)] 0 0.4804444143 0.1352247573 -1.5156336753 0 0.5540480451 0.172348475 1.9366062046 0 -2.5939913666 2.0726689999 -0.7313351294 0 0.8906839986 2.3514537893 1.4607428104 0 -1.4583014352 2.27244345 0.0248407699 0 -1.5699118905 -0.9526575086 -0.6321851656 0 -0.7513543472 -0.5154003861 -1.8299236298 0 -1.7215681188 -0.1301890291 0.4925871777 0 -2.2324797259 -2.181310675 -0.6653411584 0 1.5584777861 -0.5872178036 -1.0710719496 0 -2.5197739814 -0.5522134936 1.5575274164 0 2.7570231161 0.147378823 -0.978588728 0 -1.0469346577 1.197427758 0.5854655622 0 -3.0385602085 -2.5940809708 0.3924309259 0 -3.181335585 -1.7757883577 1.5102554013 0 1.5096836942 -1.9334893774 -0.711343487 0 3.8921160206 -0.5160041299 -0.5159053332 0 2.7828859403 1.6010289037 -1.371347126 0 2.6647526315 -2.5674693133 -0.2493791277 0 3.8587845015 -1.8634472166 -0.1487966538 0 0.2303998695 1.34757042 1.3676248017 0 1.8207091937 0.1281918643 2.6213214545 0 -3.004820996 3.3152202733 -1.3150373728 0 -0.5678176389 -1.3669183931 -2.494797015 0 -1.3097101011 0.2407058481 -2.38642898 0 -2.1107593529 -2.8260091701 -1.5304220269 0 -2.6221199853 0.0865907481 2.4273909992 0 -3.5439158523 -3.5520532957 0.3469859814 0 -3.8003729956 -2.0886585679 2.3431630056 0 0.5807914562 -2.4837072407 -0.757003083 0 4.8230716083 0.0373095517 -0.4438942384 0 3.7973281576 1.9996789136 -1.3105422085 0 2.4147414384 1.7347475503 -2.3923294454 0 2.1379219277 2.1962630343 -0.7199643742 0 2.6182792195 -3.6127695908 0.034778129 0 4.7572613575 -2.352624699 0.2090177621 0 1.8840335576 -0.871943762 3.0431317414 0 1.858429 0.8875620308 3.4037556192 0 2.6304218139 0.2902483091 1.9090445886 0 -3.2536308073 4.0414042582 -0.5372389593 0 -3.8905402657 3.0760800513 -1.9032525321 0 -2.2176798435 3.7154984493 -1.9588343416 Gaussian 16 4-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C18H19NO4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.1968999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4804,.1352,-1.5156;.554,.1723,1.9366;-2.594,2.0727,-.7313;.8907,2.3515,1.4607;-1.4583,2.2724,.0248;-1.5699,-.9527,-.6322;-.7514,-.5154,-1.8299;-1.7216,-.1302,.4926;-2.2325,-2.1813,-.6653;1.5585,-.5872,-1.0711;-2.5198,-.5522,1.5575;2.757,.1474,-.9786;-1.0469,1.1974,.5855;-3.0386,-2.5941,.3924;-3.1813,-1.7758,1.5103;1.5097,-1.9335,-.7113;3.8921,-.516,-.5159;2.7829,1.601,-1.3713;2.6648,-2.5675,-.2494;3.8588,-1.8634,-.1488;.2304,1.3476,1.3676;1.8207,.1282,2.6213;-3.0048,3.3152,-1.315;-.5678,-1.3669,-2.4948;-1.3097,.2407,-2.3864;-2.1108,-2.826,-1.5304;-2.6221,.0866,2.4274;-3.5439,-3.5521,.347;-3.8004,-2.0887,2.3432;.5808,-2.4837,-.757;4.8231,.0373,-.4439;3.7973,1.9997,-1.3105;2.4147,1.7347,-2.3923;2.1379,2.1963,-.72;2.6183,-3.6128,.0348;4.7573,-2.3526,.209;1.884,-.8719,3.0431;1.8584,.8876,3.4038;2.6304,.2902,1.909;-3.2536,4.0414,-.5372;-3.8905,3.0761,-1.9033;-2.2177,3.7155,-1.9588; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/kresoxim_methyl/gas #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum kresoxim_methyl CONF8 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 643 A 620 A 620 980 643 83 83 2024.8136463705 42 42 42 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 -0.0494451457 0.000000 3.453224 0.000000 3.717656 4.543048 0.000000 3.733468 2.255719 4.126244 0.000000 3.271009 3.480632 1.378950 2.754231 0.000000 2.483532 3.517888 3.195492 4.620826 3.293238 0.000000 1.428082 4.045222 3.361594 4.663006 3.422280 1.515192 0.000000 2.992032 2.712038 2.666776 3.730916 2.461857 1.401630 2.546323 0.000000 3.667328 4.480466 4.269823 5.900876 4.572923 1.396311 2.515003 2.410172 0.000000 1.371756 3.260667 4.943017 3.935966 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0.3674992 0.2353930 0.2004595 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= 620 RedAO= T EigKep= 1.01D-06 NBF= 620 NBsUse= 616 1.00D-06 EigRej= 8.92D-07 NBFU= 616 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= 641 641 641 641 641 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1053.26970991685 -1053.26970991685 -0.000000000002 -1053.26970992 2 1.048977523666e+03 -6.506850002872e+03 2.379838568065e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245883344 LenY= 4245469252 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.7891 327.22 0.0115 0.000 83 84 0.70516 -1053.13046482 2 Singlet-A 4.3394 285.72 0.0070 0.000 77 84 0.16702 78 84 0.13821 79 84 0.17037 81 84 0.57886 82 84 0.27945 3 Singlet-A 4.5559 272.14 0.0076 0.000 81 84 -0.26176 82 84 0.63694 4 Singlet-A 4.6133 268.75 0.0014 0.000 83 85 0.69221 5 Singlet-A 4.7260 262.35 0.0032 0.000 83 86 0.69507 6 Singlet-A 4.7900 258.84 0.0008 0.000 78 84 -0.12961 79 84 -0.13524 80 84 0.65206 81 84 0.15327 7 Singlet-A 4.8914 253.47 0.0045 0.000 77 84 -0.22813 78 84 0.64231 80 84 0.13614 8 Singlet-A 5.0333 246.33 0.0234 0.000 82 88 -0.20161 82 89 0.22256 83 87 0.61153 83 88 -0.10569 9 Singlet-A 5.1042 242.91 0.0026 0.000 77 84 0.63034 78 84 0.17662 80 84 0.10065 81 84 -0.18934 10 Singlet-A 5.1983 238.51 0.0014 0.000 79 85 -0.10571 80 85 0.39612 80 86 0.21272 81 85 -0.23443 81 86 0.38382 82 86 0.23495 PT43873.400S Wed May 4 08:50:53 2022 -19.18461 -19.17148 -19.15661 -19.11184 -14.38219 -10.30693 -10.23981 -10.23257 -10.23099 -10.22496 -10.22121 -10.20120 -10.19839 -10.18822 -10.18820 -10.18744 -10.18604 -10.17918 -10.17441 -10.17255 -10.17182 -10.16821 -10.15421 -1.11704 -1.11028 -1.07194 -1.02499 -0.90417 -0.87122 -0.85750 -0.79282 -0.77523 -0.77033 -0.74895 -0.74362 -0.70501 -0.69954 -0.67843 -0.64445 -0.62069 -0.61473 -0.59788 -0.58400 -0.56246 -0.54751 -0.52825 -0.52501 -0.50190 -0.49603 -0.49056 -0.48327 -0.47816 -0.47348 -0.47127 -0.46213 -0.45427 -0.44980 -0.44144 -0.42962 -0.42176 -0.41485 -0.41091 -0.40930 -0.40288 -0.38727 -0.38421 -0.38235 -0.37664 -0.37180 -0.36451 -0.36130 -0.35778 -0.35082 -0.33240 -0.32349 -0.31042 -0.29555 -0.28971 -0.27026 -0.26529 -0.25883 -0.24982 -0.22476 -0.06121 -0.03102 -0.02835 -0.01127 -0.00512 -0.00028 0.00790 0.00943 0.01165 0.02225 0.02584 0.02847 0.03076 0.03623 0.03979 0.04732 0.05014 0.05211 0.05739 0.05913 0.06209 0.06796 0.07192 0.07399 0.07844 0.07969 0.08610 0.08704 0.09167 0.09734 0.10012 0.10553 0.10680 0.11078 0.11459 0.11919 0.12185 0.12664 0.12872 0.13240 0.13663 0.13765 0.13919 0.14155 0.14364 0.14804 0.15163 0.15518 0.15881 0.15939 0.16152 0.16576 0.16919 0.17281 0.17671 0.17925 0.18262 0.18486 0.18695 0.18774 0.19138 0.19328 0.19594 0.19741 0.19916 0.20286 0.20716 0.20884 0.20993 0.21324 0.21453 0.21754 0.22116 0.22416 0.22477 0.22977 0.23298 0.23657 0.23892 0.24419 0.24601 0.24823 0.24896 0.25234 0.25626 0.26052 0.26305 0.26810 0.27099 0.27519 0.27825 0.27995 0.28755 0.29060 0.29307 0.29705 0.30107 0.30231 0.30490 0.30895 0.31112 0.31484 0.31852 0.32872 0.33056 0.33506 0.34044 0.34532 0.34774 0.35106 0.35355 0.35625 0.36043 0.36590 0.36742 0.37204 0.37637 0.37912 0.38337 0.39041 0.39236 0.39807 0.40016 0.41372 0.41832 0.42271 0.42828 0.43750 0.44352 0.45409 0.46085 0.47385 0.47555 0.47889 0.48657 0.49913 0.50216 0.51030 0.51610 0.52260 0.52804 0.53285 0.53634 0.54116 0.54575 0.54983 0.55845 0.56096 0.56423 0.56889 0.57163 0.57945 0.59025 0.59280 0.59652 0.60131 0.60664 0.61433 0.61669 0.62739 0.63797 0.64447 0.64912 0.65413 0.65623 0.66494 0.66546 0.67074 0.67357 0.68589 0.68834 0.69084 0.69688 0.70235 0.70565 0.70814 0.71210 0.71887 0.72173 0.72552 0.73130 0.73957 0.74553 0.75315 0.75366 0.75806 0.76655 0.77123 0.77376 0.78097 0.78285 0.78515 0.78940 0.80069 0.81098 0.81913 0.82721 0.82982 0.83298 0.84306 0.84722 0.85468 0.85601 0.86626 0.87687 0.88905 0.89964 0.90656 0.92073 0.92693 0.93408 0.94116 0.94584 0.95579 0.95665 0.96272 0.97499 0.98488 0.99614 1.00020 1.01130 1.01831 1.03036 1.03207 1.03621 1.04478 1.05621 1.06057 1.06675 1.07478 1.08514 1.09061 1.09444 1.10448 1.11849 1.12857 1.13807 1.14383 1.15835 1.16324 1.17443 1.19040 1.20280 1.20684 1.20892 1.22558 1.23953 1.25142 1.27563 1.29112 1.29361 1.30276 1.30878 1.32953 1.33868 1.34617 1.36984 1.37611 1.38937 1.40056 1.41383 1.41736 1.42717 1.43425 1.44437 1.45094 1.46242 1.46863 1.48779 1.49479 1.49756 1.51410 1.51786 1.52334 1.53425 1.54237 1.54785 1.55070 1.55181 1.56015 1.56572 1.57012 1.57377 1.58126 1.58485 1.58755 1.59214 1.60272 1.60528 1.61719 1.62677 1.62929 1.63832 1.65775 1.66418 1.66661 1.67571 1.68578 1.68922 1.70025 1.71374 1.71635 1.72545 1.73629 1.73862 1.74972 1.75095 1.76219 1.76800 1.77331 1.78284 1.78424 1.79408 1.80703 1.81233 1.82580 1.82684 1.83531 1.84604 1.85149 1.86004 1.86837 1.87992 1.89261 1.90131 1.90596 1.92334 1.92559 1.93250 1.93496 1.94444 1.95062 1.96046 1.96371 1.96679 1.97821 1.98538 1.99434 1.99798 2.00968 2.02978 2.03933 2.04365 2.05251 2.06599 2.07262 2.08263 2.10301 2.11673 2.11723 2.12982 2.14287 2.15035 2.16463 2.17998 2.18208 2.20359 2.21241 2.23804 2.24240 2.26325 2.27993 2.29848 2.31547 2.32830 2.33820 2.35069 2.39120 2.40784 2.40960 2.41822 2.42516 2.43628 2.43780 2.45325 2.46835 2.48389 2.48702 2.49031 2.50138 2.52643 2.53134 2.53697 2.55731 2.56643 2.57246 2.58019 2.59829 2.60202 2.61295 2.62484 2.63287 2.64397 2.64604 2.65923 2.67342 2.68026 2.69851 2.71115 2.72377 2.72819 2.74502 2.74873 2.75931 2.76446 2.77013 2.77273 2.78074 2.78947 2.80280 2.80636 2.81170 2.82040 2.82469 2.83557 2.83988 2.85000 2.86084 2.86376 2.86945 2.88228 2.89778 2.90914 2.91967 2.92386 2.93076 2.93860 2.95197 2.98046 2.99487 3.00846 3.01039 3.02556 3.03072 3.04605 3.06771 3.08120 3.10505 3.10874 3.12615 3.13994 3.14665 3.17059 3.18257 3.19108 3.21092 3.22482 3.23429 3.25165 3.26430 3.27829 3.32281 3.33249 3.36510 3.39141 3.40204 3.40888 3.41283 3.44028 3.44957 3.53083 3.55071 3.55860 3.58963 3.59802 3.63689 3.65031 3.67975 3.72612 3.77960 3.78101 3.79076 3.80944 3.82089 3.82475 3.86476 3.86956 3.89129 3.97192 4.01381 4.03493 4.04492 4.05785 4.07271 4.09441 4.11754 4.13295 4.17037 4.18732 4.22774 4.24908 4.29586 4.34993 4.37475 4.39389 4.72765 4.85223 4.85614 5.04461 5.11422 5.14129 5.22159 5.25733 5.43959 5.47441 5.49021 5.66325 5.80858 5.83567 5.91512 23.63150 23.66242 23.87510 23.88142 23.91418 23.92040 23.94302 23.94927 23.96976 23.98424 23.99524 24.00968 24.07924 24.09076 24.10337 24.10717 24.18632 24.19745 35.58436 49.91173 49.94308 50.00120 50.06229 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 O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.010613 0.085407 0.098330 -0.155486 -0.037980 0.459693 -0.472746 0.335001 -0.144370 0.019486 -0.278883 0.392154 -0.459841 -0.231957 -0.318028 -0.211141 -0.253298 -0.495997 -0.355353 -0.195361 -0.143793 -0.197589 -0.217704 0.143048 0.201174 0.110620 0.118453 0.127780 0.130003 0.136982 0.113233 0.133743 0.158188 0.195819 0.120059 0.119371 0.157746 0.160447 0.194798 0.155442 0.158075 0.155089 -0.00000 1.4332 2.5723 -0.7046 3.0277 -125.5016 -133.1159 -128.8564 -1.7128 -5.9073 5.9978 3.6563 -3.9579 0.3016 -1.7128 -5.9073 5.9978 15.0680 14.8928 18.0249 32.6383 -31.4018 21.2432 21.9023 -1.9207 -26.3448 8.2997 -4449.8123 -2450.9297 -1392.7337 -101.7603 -106.4256 -33.2036 59.3086 -65.0564 10.1945 -1034.6427 -994.5985 -670.0938 80.7351 -29.7952 -7.2375 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 APULGAR 2022-05-04T00:00:00.000 0 Electronic spectrum kresoxim_methylCONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1053.2697099 RMSD=5.822e-09 PG=C01 [X(C18H19N1O4)] 0 0.4804444143 0.1352247573 -1.5156336753 0 0.5540480451 0.172348475 1.9366062046 0 -2.5939913666 2.0726689999 -0.7313351294 0 0.8906839986 2.3514537893 1.4607428104 0 -1.4583014352 2.27244345 0.0248407699 0 -1.5699118905 -0.9526575086 -0.6321851656 0 -0.7513543472 -0.5154003861 -1.8299236298 0 -1.7215681188 -0.1301890291 0.4925871777 0 -2.2324797259 -2.181310675 -0.6653411584 0 1.5584777861 -0.5872178036 -1.0710719496 0 -2.5197739814 -0.5522134936 1.5575274164 0 2.7570231161 0.147378823 -0.978588728 0 -1.0469346577 1.197427758 0.5854655622 0 -3.0385602085 -2.5940809708 0.3924309259 0 -3.181335585 -1.7757883577 1.5102554013 0 1.5096836942 -1.9334893774 -0.711343487 0 3.8921160206 -0.5160041299 -0.5159053332 0 2.7828859403 1.6010289037 -1.371347126 0 2.6647526315 -2.5674693133 -0.2493791277 0 3.8587845015 -1.8634472166 -0.1487966538 0 0.2303998695 1.34757042 1.3676248017 0 1.8207091937 0.1281918643 2.6213214545 0 -3.004820996 3.3152202733 -1.3150373728 0 -0.5678176389 -1.3669183931 -2.494797015 0 -1.3097101011 0.2407058481 -2.38642898 0 -2.1107593529 -2.8260091701 -1.5304220269 0 -2.6221199853 0.0865907481 2.4273909992 0 -3.5439158523 -3.5520532957 0.3469859814 0 -3.8003729956 -2.0886585679 2.3431630056 0 0.5807914562 -2.4837072407 -0.757003083 0 4.8230716083 0.0373095517 -0.4438942384 0 3.7973281576 1.9996789136 -1.3105422085 0 2.4147414384 1.7347475503 -2.3923294454 0 2.1379219277 2.1962630343 -0.7199643742 0 2.6182792195 -3.6127695908 0.034778129 0 4.7572613575 -2.352624699 0.2090177621 0 1.8840335576 -0.871943762 3.0431317414 0 1.858429 0.8875620308 3.4037556192 0 2.6304218139 0.2902483091 1.9090445886 0 -3.2536308073 4.0414042582 -0.5372389593 0 -3.8905402657 3.0760800513 -1.9032525321 0 -2.2176798435 3.7154984493 -1.9588343416 Gaussian 16 4-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C18H19NO4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.1968999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4804,.1352,-1.5156;.554,.1723,1.9366;-2.594,2.0727,-.7313;.8907,2.3515,1.4607;-1.4583,2.2724,.0248;-1.5699,-.9527,-.6322;-.7514,-.5154,-1.8299;-1.7216,-.1302,.4926;-2.2325,-2.1813,-.6653;1.5585,-.5872,-1.0711;-2.5198,-.5522,1.5575;2.757,.1474,-.9786;-1.0469,1.1974,.5855;-3.0386,-2.5941,.3924;-3.1813,-1.7758,1.5103;1.5097,-1.9335,-.7113;3.8921,-.516,-.5159;2.7829,1.601,-1.3713;2.6648,-2.5675,-.2494;3.8588,-1.8634,-.1488;.2304,1.3476,1.3676;1.8207,.1282,2.6213;-3.0048,3.3152,-1.315;-.5678,-1.3669,-2.4948;-1.3097,.2407,-2.3864;-2.1108,-2.826,-1.5304;-2.6221,.0866,2.4274;-3.5439,-3.5521,.347;-3.8004,-2.0887,2.3432;.5808,-2.4837,-.757;4.8231,.0373,-.4439;3.7973,1.9997,-1.3105;2.4147,1.7347,-2.3923;2.1379,2.1963,-.72;2.6183,-3.6128,.0348;4.7573,-2.3526,.209;1.884,-.8719,3.0431;1.8584,.8876,3.4038;2.6304,.2902,1.909;-3.2536,4.0414,-.5372;-3.8905,3.0761,-1.9033;-2.2177,3.7155,-1.9588; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/kresoxim_methyl/gas #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point kresoxim_methyl CONF8 gas Redundant internal coordinates found in file. 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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 1206 A 1068 A 1068 1543 1206 83 83 2024.8136463705 42 42 42 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 -0.0494451457 0.000000 3.453224 0.000000 3.717656 4.543048 0.000000 3.733468 2.255719 4.126244 0.000000 3.271009 3.480632 1.378950 2.754231 0.000000 2.483532 3.517888 3.195492 4.620826 3.293238 0.000000 1.428082 4.045222 3.361594 4.663006 3.422280 1.515192 0.000000 2.992032 2.712038 2.666776 3.730916 2.461857 1.401630 2.546323 0.000000 3.667328 4.480466 4.269823 5.900876 4.572923 1.396311 2.515003 2.410172 0.000000 1.371756 3.260667 4.943017 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0.3674992 0.2353930 0.2004595 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= 1068 RedAO= T EigKep= 1.03D-06 NBF= 1068 NBsUse= 1062 1.00D-06 EigRej= 9.43D-07 NBFU= 1062 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= 1192 1191 1192 1192 1192 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1053.27496618509 -1053.34354774540 -0.068581560308 -1053.34358566689 -0.000037921488 -1053.34382034041 -0.000234673519 -1053.34387786199 -0.000057521583 -1053.34388594059 -0.000008078602 -1053.34388682269 -0.000000882097 -1053.34388693985 -0.000000117164 -1053.34388694890 -0.000000009052 -1053.34388694990 -0.000000000998 -1053.34388694983 0.000000000074 -1053.34388694964 0.000000000185 -1053.34388695 12 1.048645684184e+03 -6.506846479700e+03 2.380092707342e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243783944 LenY= 4242328302 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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7.97120 7.97552 7.98171 7.98500 7.99344 8.00100 8.00346 8.01045 8.04862 8.10768 8.11869 8.15048 8.16790 8.21370 8.25021 8.27729 8.29220 8.31888 8.33765 8.35049 8.35650 8.37810 8.42730 8.48142 8.48504 8.50163 8.50486 8.54284 8.62324 8.77846 8.89224 9.39108 9.40015 10.30701 10.46226 10.62608 11.16319 11.27854 14.41338 14.42294 14.46999 14.48969 14.49843 14.50491 14.50908 14.52317 14.56482 14.59981 14.65011 14.72101 14.82667 14.87271 14.96731 15.09957 15.11443 15.12136 15.18831 15.25368 24.04706 24.11345 24.30186 24.33343 24.44485 24.46096 24.96892 24.97283 24.97823 24.99467 25.06354 25.20663 25.37485 25.37911 25.40808 25.41242 25.79121 25.79395 36.27544 50.25495 50.25875 50.33531 50.53572 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 O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.564817 -0.341416 -0.225872 -0.700217 -0.716219 0.540744 -0.016951 0.871652 -0.448707 0.607482 -0.469260 0.336803 0.301985 -0.390558 -0.282128 -0.432720 -0.354016 -0.508287 -0.148457 -0.323912 0.661012 -0.153271 -0.134222 0.156177 0.174340 0.128421 0.138936 0.135419 0.135468 0.168471 0.120320 0.122724 0.162391 0.209303 0.128926 0.130229 0.156544 0.155668 0.216995 0.151379 0.143582 0.156055 -0.00000 1.4763 2.5436 -0.7391 3.0324 -125.5752 -133.2906 -128.8346 -1.5165 -5.6629 5.9888 3.6583 -4.0572 0.3989 -1.5165 -5.6629 5.9888 16.6699 13.5729 17.5006 31.3492 -30.9101 19.9742 21.4556 -1.9818 -25.3348 7.7082 -4453.0972 -2455.5721 -1394.2968 -96.6039 -103.1540 -31.6357 56.4014 -62.1335 9.8467 -1042.1229 -994.6643 -670.3029 77.0571 -28.1761 -7.5313 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 APULGAR 2022-05-04T00:00:00.000 0 Single Point kresoxim_methyl CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1053.3438869 RMSD=3.452e-09 Dipole=-0.7807173,-0.8887838,-0.1544941 Quadrupole=2.4754114,-3.3490337,0.8736223,-2.1308458,3.3584899,-4.716022 PG=C01 [X(C18H19N1O4)] 0 0.4804444143 0.1352247573 -1.5156336753 0 0.5540480451 0.172348475 1.9366062046 0 -2.5939913666 2.0726689999 -0.7313351294 0 0.8906839986 2.3514537893 1.4607428104 0 -1.4583014352 2.27244345 0.0248407699 0 -1.5699118905 -0.9526575086 -0.6321851656 0 -0.7513543472 -0.5154003861 -1.8299236298 0 -1.7215681188 -0.1301890291 0.4925871777 0 -2.2324797259 -2.181310675 -0.6653411584 0 1.5584777861 -0.5872178036 -1.0710719496 0 -2.5197739814 -0.5522134936 1.5575274164 0 2.7570231161 0.147378823 -0.978588728 0 -1.0469346577 1.197427758 0.5854655622 0 -3.0385602085 -2.5940809708 0.3924309259 0 -3.181335585 -1.7757883577 1.5102554013 0 1.5096836942 -1.9334893774 -0.711343487 0 3.8921160206 -0.5160041299 -0.5159053332 0 2.7828859403 1.6010289037 -1.371347126 0 2.6647526315 -2.5674693133 -0.2493791277 0 3.8587845015 -1.8634472166 -0.1487966538 0 0.2303998695 1.34757042 1.3676248017 0 1.8207091937 0.1281918643 2.6213214545 0 -3.004820996 3.3152202733 -1.3150373728 0 -0.5678176389 -1.3669183931 -2.494797015 0 -1.3097101011 0.2407058481 -2.38642898 0 -2.1107593529 -2.8260091701 -1.5304220269 0 -2.6221199853 0.0865907481 2.4273909992 0 -3.5439158523 -3.5520532957 0.3469859814 0 -3.8003729956 -2.0886585679 2.3431630056 0 0.5807914562 -2.4837072407 -0.757003083 0 4.8230716083 0.0373095517 -0.4438942384 0 3.7973281576 1.9996789136 -1.3105422085 0 2.4147414384 1.7347475503 -2.3923294454 0 2.1379219277 2.1962630343 -0.7199643742 0 2.6182792195 -3.6127695908 0.034778129 0 4.7572613575 -2.352624699 0.2090177621 0 1.8840335576 -0.871943762 3.0431317414 0 1.858429 0.8875620308 3.4037556192 0 2.6304218139 0.2902483091 1.9090445886 0 -3.2536308073 4.0414042582 -0.5372389593 0 -3.8905402657 3.0760800513 -1.9032525321 0 -2.2176798435 3.7154984493 -1.9588343416