Gaussian 16 GINC-DEPAZ08 APULGAR Optimization mandestrobin CONF1 gas EM64L-G16RevC.01 7-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 84 84 644 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(C19H23NO3)] C1[X(C19H23NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 290.2081999999998 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;1;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1749,-1.1609,-1.325;2.8556,.4602,-1.5963;1.4405,2.0062,1.2474;1.5219,2.6054,-.9271;2.0779,-.676,.4156;.9179,-1.2871,-.0751;2.6659,.5695,-.209;.1712,-.7582,-1.2817;2.7285,-1.2294,1.5108;.4521,-2.4386,.5499;-2.0839,-.5122,-.5525;1.8063,1.7993,.1081;-3.4217,-.8279,-.8099;2.2518,-2.3712,2.1323;1.1079,-2.9783,1.6444;-1.7455,.4092,.4303;-2.7313,1.0599,1.1674;-4.3895,-.1752,-.0612;-4.0613,.7607,.9089;-3.7837,-1.8307,-1.8641;-2.3446,2.0413,2.236;3.839,-.4729,-1.9677;.6824,3.7675,-.7681;3.6336,.7622,.2831;.2391,.3303,-1.3553;.6184,-1.161,-2.1932;3.6221,-.7485,1.89;-.4458,-2.9171,.183;2.7708,-2.7812,2.9882;.7199,-3.8716,2.1159;-.7129,.6239,.6685;-5.4322,-.403,-.2493;-4.8469,1.2537,1.4686;-4.865,-1.9435,-1.932;-3.3617,-2.8146,-1.6525;-3.4176,-1.5359,-2.8486;1.8623,2.3501,-1.8375;-2.9593,2.9411,2.1922;-2.4764,1.6099,3.2301;-1.3004,2.3388,2.1479;3.5792,-1.4923,-1.6661;3.926,-.4411,-3.0524;4.8151,-.2275,-1.5331;.6613,4.3157,-1.7062;-.3397,3.49,-.5061;1.0643,4.4264,.0103; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3615690/Gau-26836.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3615690/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/mandestrobin/gas/CONF1 #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 mandestrobin CONF1 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 16 16 17 17 18 18 19 20 20 20 21 21 21 22 22 22 23 23 23 8 11 7 22 12 12 23 37 6 7 9 8 10 12 24 25 26 14 27 15 28 13 16 18 20 15 29 30 17 31 19 21 19 32 33 34 35 36 38 39 40 41 42 43 44 45 46 1.4057 1.3579 1.4045 1.4056 1.2143 1.3426 1.4424 1.0049 1.4 1.5123 1.3888 1.5144 1.3905 1.5336 1.1026 1.0932 1.0922 1.3846 1.0833 1.3854 1.0815 1.3984 1.389 1.3869 1.4993 1.3838 1.0818 1.082 1.3923 1.0812 1.3875 1.5016 1.3873 1.0838 1.0833 1.0893 1.0913 1.091 1.0906 1.0917 1.0893 1.0943 1.0886 1.0964 1.0868 1.0911 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 8 7 12 12 23 6 6 7 5 5 8 2 2 2 5 5 12 1 1 1 6 6 25 5 5 14 6 6 15 1 1 13 3 3 4 11 11 18 9 9 15 10 10 14 11 11 17 16 16 19 13 13 19 17 17 18 13 13 13 34 34 35 17 17 17 38 38 39 2 2 2 41 41 42 4 4 4 44 44 45 1 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 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 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 11 22 23 37 37 7 9 9 8 10 10 5 12 24 12 24 24 6 25 26 25 26 26 14 27 27 15 28 28 13 16 16 4 7 7 18 20 20 15 29 29 14 30 30 17 31 31 19 21 21 19 32 32 18 33 33 34 35 36 35 36 36 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 119.126 114.0226 121.4674 118.3133 120.1129 122.4701 119.3807 118.1476 122.3733 118.7844 118.8258 113.3557 110.0205 109.6265 110.9238 107.5073 105.0368 113.3676 110.04 105.1164 111.7595 109.5278 106.5992 121.4154 119.0494 119.5322 121.2698 119.4715 119.2549 115.333 123.7989 120.8678 123.8688 119.9706 116.1522 117.5152 120.7562 121.7276 119.2174 120.1699 120.6126 119.93 119.7409 120.3288 120.8017 121.352 117.8228 118.6416 119.9896 121.3568 121.9992 118.604 119.3955 120.1634 120.0498 119.7859 110.6578 111.9162 111.887 107.6142 107.7492 106.788 111.4423 111.0192 111.5831 107.1282 108.1621 107.2945 112.304 107.4447 111.6897 108.713 108.097 108.493 108.8191 111.5233 111.232 108.503 108.5761 108.1072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 11 11 11 8 8 22 22 22 7 7 7 23 23 37 37 12 12 12 37 37 37 7 7 9 9 6 6 6 9 9 9 6 6 7 7 5 5 5 10 10 10 5 5 8 8 2 2 5 5 24 24 5 5 27 27 6 6 28 28 1 1 16 16 1 1 13 13 11 11 20 20 11 11 11 18 18 18 9 9 29 29 11 11 31 31 16 16 21 21 16 16 16 19 19 19 13 13 32 32 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 8 8 8 11 11 7 7 7 22 22 22 12 12 12 12 23 23 23 23 23 23 6 6 6 6 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 18 18 18 18 20 20 20 20 20 20 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 21 21 21 19 19 19 19 6 25 26 13 16 5 12 24 41 42 43 3 7 3 7 44 45 46 44 45 46 8 10 8 10 2 12 24 2 12 24 14 27 14 27 1 25 26 1 25 26 15 28 15 28 3 4 3 4 3 4 15 29 15 29 14 30 14 30 18 20 18 20 17 31 17 31 19 32 19 32 34 35 36 34 35 36 10 30 10 30 19 21 19 21 18 33 18 33 38 39 40 38 39 40 17 33 17 33 79.2659 -46.7112 -161.1372 170.2531 -9.5592 -67.0445 168.11 53.0798 62.7932 -177.7087 -58.8404 -3.3251 177.7305 -179.5782 1.4774 174.9879 -65.3546 55.4189 -8.8256 110.8319 -128.3946 0.8192 179.3248 -178.7094 -0.2038 -51.6013 72.7553 -172.9235 127.9328 -107.7105 6.6106 -0.245 -179.6088 -179.794 0.8423 -157.624 -32.5669 85.3331 23.8711 148.9282 -93.1719 0.4195 179.7021 178.9788 -1.7386 174.1115 -6.9003 47.8807 -133.1311 -67.9807 111.0075 0.4814 -179.5814 179.8421 -0.2207 -0.1858 179.5893 -179.47 0.3051 -178.9953 0.6559 0.823 -179.5258 178.6163 -3.1843 -1.1861 177.0134 0.124 179.7105 -179.5236 0.063 -179.5114 60.4701 -59.3412 0.1248 -119.8937 120.2951 -0.2642 179.9621 179.799 0.0252 0.5695 179.3217 -177.6919 1.0603 0.3692 -179.9759 -178.3653 1.2896 136.0789 -104.5885 15.0478 -45.2035 74.1291 -166.2345 -0.7248 179.6194 179.6918 0.036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 667 A 644 A 1012 667 2008.0676959210 46 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= 644 RedAO= T EigKep= 1.07D-06 NBF= 644 NBsUse= 640 1.00D-06 EigRej= 6.67D-07 NBFU= 640 Berny optimization. local minimum Step number 31 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00035 0.00142 0.00347 0.00484 0.00857 0.00992 0.01187 0.01524 0.01562 0.01635 0.01661 0.01684 0.02164 0.02190 0.02207 0.02216 0.02247 0.02253 0.02254 0.02258 0.02261 0.02269 0.02290 0.02293 0.02296 0.02435 0.02714 0.03078 0.04171 0.05547 0.06758 0.06891 0.07015 0.07160 0.07212 0.07283 0.07326 0.07586 0.07751 0.08162 0.08495 0.10242 0.10649 0.12083 0.14521 0.15230 0.15791 0.15898 0.15932 0.15977 0.15990 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16005 0.16013 0.16024 0.16042 0.16049 0.16145 0.16231 0.16530 0.19228 0.21851 0.22041 0.22207 0.22396 0.22536 0.23025 0.23423 0.24353 0.24477 0.24792 0.24984 0.25091 0.25250 0.25538 0.26065 0.26991 0.29731 0.30033 0.31663 0.32373 0.32634 0.33403 0.34073 0.34136 0.34396 0.34557 0.34602 0.34640 0.34695 0.34712 0.34800 0.34896 0.34903 0.34946 0.35123 0.35441 0.35547 0.35600 0.35638 0.35729 0.35763 0.35820 0.36221 0.36824 0.38968 0.39445 0.42308 0.43177 0.43542 0.43764 0.45357 0.46148 0.46321 0.46953 0.47272 0.47720 0.47810 0.48054 0.48256 0.49402 0.51344 0.55752 0.56586 0.76611 1.00673 -2.32905384e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.69735 2.60203 2.69794 2.68897 2.31127 2.55100 2.75163 1.90701 2.65792 2.87438 2.63928 2.87341 2.63913 2.91751 2.07671 2.05931 2.06468 2.62991 2.04992 2.63038 2.04708 2.65442 2.63621 2.63428 2.84589 2.63069 2.04831 2.04882 2.64434 2.04073 2.63662 2.85473 2.63648 2.05167 2.05061 2.06333 2.06798 2.06753 2.06728 2.07016 2.06327 2.07067 2.05949 2.07470 2.05996 2.06821 2.06058 2.06799 1.99123 2.12160 2.04677 2.10785 2.13372 2.08194 2.06730 2.13567 2.07770 2.06966 1.97911 1.90750 1.90635 1.94286 1.88903 1.83289 1.98237 1.91155 1.82635 1.95286 1.91299 1.87032 2.11651 2.07853 2.08802 2.11482 2.06992 2.09820 2.01153 2.15769 2.11396 2.16556 2.09427 2.02334 2.04842 2.09822 2.13650 2.08397 2.09552 2.10369 2.09140 2.09189 2.09989 2.10790 2.11130 2.06357 2.06765 2.09406 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-0.00009 -0.00004 -0.00011 -0.00014 -0.00014 -0.00013 0.00003 -0.00004 0.00004 -0.00003 -0.00033 -0.00030 -0.00032 -0.00034 -0.00031 -0.00034 0.00002 0.00007 -0.00006 -0.00002 0.00008 0.00008 0.00008 0.00016 0.00016 0.00016 0.00001 0.00001 -0.00007 -0.00007 -0.00002 -0.00006 -0.00003 -0.00007 -0.00011 -0.00007 0.00001 0.00001 0.00005 0.00005 -0.00011 -0.00005 -0.00010 -0.00003 -0.00007 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00005 -0.00000 -0.00002 0.00003 0.00006 0.00006 0.00003 0.00003 -0.00000 -0.00002 -0.00006 -0.00007 0.00078 0.00079 0.00083 0.00083 0.00085 0.00088 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00002 -0.00059 -0.00059 -0.00057 -0.00058 -0.00058 -0.00056 0.00002 0.00001 0.00003 0.00003 2.69738 2.60203 2.69789 2.68897 2.31127 2.55102 2.75166 1.90701 2.65789 2.87442 2.63929 2.87343 2.63915 2.91753 2.07671 2.05930 2.06467 2.62990 2.04992 2.63036 2.04707 2.65443 2.63623 2.63427 2.84590 2.63071 2.04831 2.04882 2.64431 2.04073 2.63662 2.85474 2.63648 2.05167 2.05061 2.06333 2.06799 2.06752 2.06729 2.07015 2.06327 2.07067 2.05949 2.07470 2.05995 2.06821 2.06057 2.06800 1.99122 2.12159 2.04674 2.10788 2.13373 2.08196 2.06728 2.13567 2.07770 2.06967 1.97911 1.90754 1.90636 1.94280 1.88900 1.83293 1.98235 1.91154 1.82635 1.95285 1.91301 1.87034 2.11649 2.07853 2.08804 2.11481 2.06990 2.09823 2.01152 2.15770 2.11396 2.16555 2.09429 2.02333 2.04842 2.09819 2.13653 2.08398 2.09553 2.10367 2.09141 2.09190 2.09987 2.10790 2.11127 2.06360 2.06766 2.09409 2.12109 2.12809 2.07037 2.08468 2.10012 2.09227 2.09078 1.93594 1.94120 1.93944 1.89178 1.89479 1.85809 1.93979 1.93034 1.94445 1.87106 1.89851 1.87701 1.94315 1.86266 1.93733 1.91130 1.90132 1.90751 1.90441 1.93900 1.91205 1.90890 1.90929 1.88998 1.41733 -0.78003 -2.78012 2.88374 -0.25723 -1.17658 2.92802 0.93162 1.07452 -3.12381 -1.04680 -0.08880 3.06011 -3.10468 0.04423 2.85815 -1.31908 0.76833 -0.41351 1.69244 -2.50333 0.04259 -3.11797 -3.12206 0.00057 -0.89199 1.26746 -3.00995 2.27247 -1.85127 0.15450 -0.00551 -3.12995 3.11392 -0.01053 -2.66515 -0.48987 1.58240 0.49532 2.67060 -1.54031 0.00460 3.12283 3.12796 -0.03700 3.06361 -0.08498 0.86402 -2.28457 -1.17622 1.95837 0.00524 -3.13233 3.12959 -0.00798 -0.00491 3.13317 -3.12276 0.01532 -3.12329 0.00846 0.01770 -3.13375 3.12097 -0.05199 -0.01996 3.09027 -0.00100 3.13128 -3.13251 -0.00023 -3.12094 1.05534 -1.01141 0.01029 -2.09661 2.11982 -0.00003 -3.13809 3.13753 -0.00053 0.00486 3.11868 -3.10620 0.00762 0.01166 -3.13718 -3.10171 0.03264 2.43330 -1.77371 0.31295 -0.73694 1.33923 -2.85729 -0.01376 3.13507 3.13722 0.00286 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.001377 0.000259 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.164531e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 16 16 17 17 18 18 19 20 20 20 21 21 21 22 22 22 23 23 23 8 11 7 22 12 12 23 37 6 7 9 8 10 12 24 25 26 14 27 15 28 13 16 18 20 15 29 30 17 31 19 21 19 32 33 34 35 36 38 39 40 41 42 43 44 45 46 1.4274 1.3769 1.4277 1.4229 1.2231 1.3499 1.4561 1.0091 1.4065 1.5211 1.3966 1.5205 1.3966 1.5439 1.0989 1.0897 1.0926 1.3917 1.0848 1.3919 1.0833 1.4047 1.395 1.394 1.506 1.3921 1.0839 1.0842 1.3993 1.0799 1.3952 1.5107 1.3952 1.0857 1.0851 1.0919 1.0943 1.0941 1.094 1.0955 1.0918 1.0958 1.0898 1.0979 1.0901 1.0945 1.0904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 8 7 12 12 23 6 6 7 5 5 8 2 2 2 5 5 12 1 1 1 6 6 25 5 5 14 6 6 15 1 1 13 3 3 4 11 11 18 9 9 15 10 10 14 11 11 17 16 16 19 13 13 19 17 17 18 13 13 13 34 34 35 17 17 17 38 38 39 2 2 2 41 41 42 4 4 4 44 44 45 1 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 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 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 11 22 23 37 37 7 9 9 8 10 10 5 12 24 12 24 24 6 25 26 25 26 26 14 27 27 15 28 28 13 16 16 4 7 7 18 20 20 15 29 29 14 30 30 17 31 31 19 21 21 19 32 32 18 33 33 34 35 36 35 36 36 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 118.4873 114.0891 121.5585 117.2714 120.7708 122.2533 119.2864 118.4476 122.3651 119.0434 118.5828 113.3946 109.2917 109.2259 111.3174 108.2332 105.017 113.5815 109.5236 104.6421 111.8907 109.6061 107.1613 121.267 119.0907 119.635 121.1705 118.5977 120.2183 115.2524 123.6264 121.1213 124.0772 119.9927 115.9288 117.3656 120.2192 122.4126 119.4029 120.0644 120.5323 119.8285 119.8566 120.3147 120.774 120.9685 118.234 118.4677 119.981 121.5316 121.9309 118.6233 119.4436 120.3277 119.8785 119.7925 110.9213 111.2237 111.1231 108.3908 108.5605 106.4609 111.1427 110.6007 111.4089 107.2034 108.7773 107.5437 111.3349 106.7228 111.0008 109.5094 108.9378 109.292 109.1155 111.0971 109.5552 109.3699 109.3926 108.2876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 11 11 11 8 8 22 22 22 7 7 7 23 23 37 37 12 12 12 37 37 37 7 7 9 9 6 6 6 9 9 9 6 6 7 7 5 5 5 10 10 10 5 5 8 8 2 2 5 5 24 24 5 5 27 27 6 6 28 28 1 1 16 16 1 1 13 13 11 11 20 20 11 11 11 18 18 18 9 9 29 29 11 11 31 31 16 16 21 21 16 16 16 19 19 19 13 13 32 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 8 8 8 11 11 7 7 7 22 22 22 12 12 12 12 23 23 23 23 23 23 6 6 6 6 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 18 18 18 18 20 20 20 20 20 20 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 21 21 21 19 19 19 6 25 26 13 16 5 12 24 41 42 43 3 7 3 7 44 45 46 44 45 46 8 10 8 10 2 12 24 2 12 24 14 27 14 27 1 25 26 1 25 26 15 28 15 28 3 4 3 4 3 4 15 29 15 29 14 30 14 30 18 20 18 20 17 31 17 31 19 32 19 32 34 35 36 34 35 36 10 30 10 30 19 21 19 21 18 33 18 33 38 39 40 38 39 40 17 33 17 81.2069 -44.6952 -159.2907 165.2247 -14.7376 -67.408 167.7654 53.3841 61.5735 -178.973 -59.9702 -5.0897 175.3337 -177.8875 2.5358 163.7786 -75.5605 44.0407 -23.6732 96.9877 -143.4112 2.4388 -178.6503 -178.8772 0.0337 -51.1116 72.6152 -172.4623 130.1938 -106.0794 8.8431 -0.3161 -179.3335 178.4181 -0.5992 -152.7006 -28.0638 90.6665 28.3837 153.0205 -88.2493 0.2632 178.9248 179.2157 -2.1227 175.5383 -4.8665 49.5107 -130.8942 -67.3889 112.2063 0.3004 -179.4698 179.3125 -0.4577 -0.2814 179.5174 -178.9215 0.8773 -178.9481 0.4845 1.0152 -179.5521 178.815 -2.9822 -1.1452 177.0576 -0.0571 179.4101 -179.4764 -0.0092 -178.8616 60.4211 -57.9972 0.5416 -120.1757 121.406 -0.0011 -179.799 179.768 -0.0299 0.2795 178.6874 -177.9714 0.4365 0.6685 -179.7469 -177.7136 1.871 139.4518 -101.5921 17.9635 -42.1902 76.7659 -163.6785 -0.7894 179.6255 179.7476 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0516997203 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2081999999998 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6.444958 8.878615 7.866389 4.272643 2.468024 0.000000 3.829294 8.029904 7.985343 7.644317 7.488371 6.193804 8.080310 5.228699 8.467721 6.070169 3.429805 7.778692 2.152785 8.375084 7.251455 4.590123 4.850919 2.647749 4.040760 1.091867 6.340033 8.846978 7.646513 9.155556 5.573948 5.535436 9.459394 5.220241 9.309764 7.435213 5.547326 2.389209 4.711204 0.000000 2.748174 7.051151 7.336933 7.165104 6.275777 4.897204 7.079577 4.125395 7.159052 4.575721 2.845869 7.075322 2.158411 6.943031 5.739018 4.163919 4.843876 3.263649 4.468722 1.094327 6.319744 7.688693 7.490373 8.125898 4.765726 4.349162 8.202540 3.630225 7.863143 5.876055 4.911038 3.500637 5.359751 1.773041 0.000000 2.708206 6.595128 7.169054 6.486050 6.428238 5.157785 6.871427 3.947282 7.554848 5.302396 2.828347 6.723498 2.156981 7.652483 6.630527 4.155074 4.839966 3.269143 4.467858 1.094091 6.327242 7.339084 6.685685 7.966847 4.272469 4.042180 8.518712 4.567097 8.669112 7.004551 4.913201 3.511127 5.360280 1.774741 1.753031 0.000000 4.548169 2.115447 3.144057 1.009144 3.755414 4.098943 2.535968 3.510297 4.973855 5.482820 4.797339 2.022151 5.956223 6.166506 6.376973 4.406437 5.289941 6.611138 6.333151 6.765307 5.535875 3.438156 2.154559 3.195375 2.513312 3.784227 5.176385 6.016909 7.097613 7.424483 3.789942 7.577950 7.144322 7.684628 7.154569 6.347392 0.000000 5.742781 7.161484 4.313027 5.109612 6.376392 6.196438 6.352053 6.010578 7.010064 6.684544 4.527421 5.034659 4.867572 7.443395 7.289340 3.342616 2.161249 4.115058 2.756811 6.353028 1.093959 8.509383 4.291515 6.959386 5.492989 7.042939 7.410634 6.844277 8.130390 7.878116 3.610350 4.830287 2.612775 6.715126 6.952113 6.791180 5.967657 0.000000 5.492437 7.114303 4.133929 5.545214 5.747967 5.562366 6.090375 5.760001 6.102461 5.752768 4.352163 5.040636 4.827563 6.277454 6.107558 3.123474 2.155627 4.233032 2.966837 6.305878 1.095480 8.326006 5.147521 6.637892 5.509271 6.849551 6.550656 5.951694 6.842925 6.563137 3.249426 5.026772 3.022352 6.750854 6.646084 6.914872 6.413876 1.762305 0.000000 4.968363 5.694289 2.607747 3.866295 4.751648 4.801396 4.723361 4.882584 5.317035 5.403602 4.026280 3.466656 4.850585 5.867791 5.905355 2.638646 2.162944 4.575810 3.425122 6.326427 1.091837 6.991466 3.448315 5.256971 4.368892 5.936342 5.654235 5.790227 6.554646 6.616002 2.369779 5.529238 3.778522 6.946763 6.745453 6.674779 4.788477 1.777020 1.764444 0.000000 4.828891 2.088051 5.061557 4.644787 2.710151 3.125594 2.693454 3.493844 3.354819 4.003337 5.876458 4.154062 7.135667 4.198173 4.472317 5.989453 7.320727 8.261960 8.352309 7.463112 7.831471 1.095751 6.079986 2.983962 3.717018 3.061049 3.689233 4.702655 4.987543 5.397779 5.248066 9.230467 9.370378 8.551678 7.231719 7.101211 4.178897 8.684856 8.309647 7.152518 0.000000 5.447102 2.026066 5.573295 4.428831 3.966994 4.330968 3.299597 4.133604 4.854133 5.432978 6.462275 4.439903 7.644571 5.866097 6.113464 6.608355 7.885836 8.751228 8.864990 7.913924 8.404622 1.089834 5.792779 3.586723 3.996691 3.539365 5.045289 6.004151 6.682827 7.069447 5.939630 9.681457 9.860562 8.962059 7.871372 7.342133 3.656957 9.104060 9.063695 7.692660 1.784947 0.000000 6.104325 2.085630 4.947160 4.399397 3.438057 4.334642 2.677304 4.683200 3.918348 5.391842 6.954118 4.007205 8.278859 5.074816 5.712004 6.790925 7.992517 9.266915 9.152664 8.784612 8.231920 1.097883 5.829624 2.411792 4.523266 4.423386 3.767811 6.216363 5.712232 6.703427 5.913006 10.280940 10.095600 9.860571 8.696232 8.390127 3.926788 8.983424 8.764092 7.381841 1.785180 1.784292 0.000000 5.794582 4.461994 3.832002 2.085208 5.652454 5.901204 4.532215 5.198785 6.770295 7.177031 5.514646 3.317760 6.369825 7.905849 8.081599 4.862555 5.155293 6.572142 6.028392 7.375077 5.094316 5.787710 1.090083 5.044460 4.111980 5.680711 6.906842 7.595739 8.792545 9.075656 4.526159 7.417729 6.550027 8.075658 8.037959 7.029879 2.367012 5.077712 6.115545 4.457672 6.534598 5.950724 6.161955 0.000000 4.597662 4.512063 3.069080 2.113129 4.947382 4.945344 4.247955 4.284703 6.049757 6.047243 4.023709 2.883753 4.850266 6.978218 6.974461 3.209753 3.374311 4.931856 4.288260 6.034104 3.415295 5.931496 1.094452 4.964245 3.301866 5.026461 6.379205 6.365880 7.886201 7.882000 3.029812 5.829716 4.846461 6.711469 6.692979 5.897007 2.758514 3.500668 4.468577 2.926233 6.419752 6.275020 6.451089 1.782551 0.000000 5.929698 4.640318 2.611137 2.090960 5.139336 5.596256 4.151834 5.310192 6.002902 6.759886 5.462023 2.658646 6.439646 7.100379 7.432220 4.432816 4.536998 6.485123 5.642466 7.678166 4.023345 6.002813 1.090411 4.492303 4.324169 6.032595 6.027068 7.309970 7.867563 8.399521 3.904337 7.416023 6.075659 8.400640 8.242874 7.569162 2.949846 4.067974 4.908247 3.178744 6.633622 6.464463 6.225750 1.779502 1.770811 0.000000 C19H23NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2081999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;1;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0773,-1.3353,-1.2909;2.7755,.6729,-1.5771;1.2327,2.0134,1.3397;1.1829,2.6117,-.853;2.1556,-.604,.4383;1.0651,-1.3342,-.0677;2.5921,.7236,-.1621;.2753,-.8793,-1.2848;2.8506,-1.0937,1.5463;.7047,-2.5322,.5531;-2.0067,-.6444,-.5459;1.595,1.8506,.183;-3.3485,-.9347,-.8431;2.4806,-2.2857,2.1621;1.4009,-3.0075,1.6608;-1.671,.2841,.4397;-2.6656,.971,1.1447;-4.3267,-.2432,-.1303;-4.001,.7015,.8433;-3.6877,-1.948,-1.9042;-2.2825,1.9507,2.2288;3.8704,-.1355,-1.9923;.1686,3.6429,-.6849;3.536,1.0227,.3146;.2949,.2042,-1.4001;.7152,-1.3077,-2.1884;3.6842,-.5226,1.9406;-.1471,-3.0798,.1685;3.0284,-2.6433,3.0263;1.0979,-3.9363,2.131;-.6394,.4709,.6989;-5.3706,-.4445,-.3504;-4.7908,1.2241,1.3732;-4.7691,-2.0399,-2.0241;-3.283,-2.9337,-1.6545;-3.2528,-1.6696,-2.8688;1.522,2.3659,-1.7711;-2.9125,2.8444,2.1937;-2.4136,1.5007,3.219;-1.2373,2.2539,2.1409;3.7326,-1.1795,-1.6893;3.9108,-.0743,-3.0796;4.8147,.2356,-1.5728;.1943,4.3124,-1.5448;-.8296,3.203,-.597;.3731,4.2115,.2228; 0.3422727 0.2082734 0.1774966 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= 667 667 667 667 667 MxSgAt= 46 MxSgA2= 46. 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= 644 RedAO= T EigKep= 1.12D-06 NBF= 644 NBsUse= 640 1.00D-06 EigRej= 7.85D-07 NBFU= 640 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= 667 667 667 667 667 MxSgAt= 46 MxSgA2= 46. 1 1.11055840e+00 2.33861742e-02 -9.82296295e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002235962 -0.008737229 -0.008584476 -0.003938097 0.004995162 -0.009999846 -0.005758103 0.002656106 0.012976283 0.000802693 0.000960202 -0.004854315 0.001443490 -0.000316345 -0.000763618 -0.000407876 0.000182035 -0.001448136 0.001275811 0.000949905 0.010710718 0.009421139 0.004211377 -0.002762091 0.004617967 0.001833488 0.002648263 -0.004066951 -0.003193905 -0.001256378 -0.004413306 0.002883175 0.003296403 0.004731654 -0.002918998 -0.005008607 -0.002018300 -0.002070534 -0.001813531 0.002745554 -0.001806819 0.004349393 -0.002155150 -0.004377978 0.002406127 0.005803183 0.002140618 0.002175138 0.000898716 0.001937201 0.001649706 -0.005042173 -0.000925285 -0.000580428 -0.004136137 0.002237814 0.002505778 -0.002156006 -0.002144373 -0.002130373 0.001874237 0.002603088 0.002294178 0.007885210 -0.006976242 -0.005404177 -0.004364769 0.006657673 -0.000721996 -0.001050666 0.000783904 -0.000991102 0.000119187 -0.000426718 0.000212533 0.000318508 -0.000164328 -0.000346099 0.000940412 0.000573685 0.000354780 -0.001234419 0.000821301 -0.001350502 0.000759764 -0.000542473 0.001296442 -0.000558754 -0.001379519 0.000664879 0.000503818 -0.000083354 -0.000886151 -0.001351126 -0.000256493 -0.000315460 -0.000846659 0.000774698 0.000780771 -0.002119394 0.000029910 0.000115862 0.002077028 -0.001372379 0.000523147 0.002016340 0.000766950 -0.001437498 0.001556077 -0.002396046 -0.002341883 -0.001696573 0.001616458 -0.000216345 -0.000520928 -0.001167546 0.002173015 0.002034536 0.000301999 -0.000269044 -0.001734510 -0.000868109 0.001167221 -0.000662037 0.000710570 -0.001331690 0.001039291 0.001425857 0.001359117 -0.000001530 0.001191471 -0.002209044 -0.001505836 -0.001285235 0.001192011 0.001110645 0.000165263 0.002171028 0.012976283 0.003215161 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1018.62999625951 -1018.62999774093 -0.000001481418 -1018.62999775075 -0.000000009819 -1018.62999775596 -0.000000005210 -1018.62999775697 -0.000000001016 -1018.62999775709 -0.000000000119 -1018.62999775708 0.000000000011 -1018.62999775727 -0.000000000183 -1018.62999776 8 1.014256384332e+03 -6.391923524358e+03 2.349663234573e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245819488 LenY= 4245373932 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) PT291821.500S Sat May 7 07:06:56 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 43 44 45 46 O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.044440 -0.109026 -0.251981 -0.171829 0.621821 0.530089 -0.259962 -0.358159 -0.225045 -0.141384 -0.941851 -0.396923 0.627817 -0.319988 -0.403112 -0.104408 0.551749 -0.167786 -0.394101 -0.508978 -0.531975 -0.231020 -0.248888 0.135490 0.151680 0.185323 0.106536 0.132090 0.124763 0.124410 0.168431 0.109023 0.111264 0.133917 0.147544 0.151415 0.281638 0.137979 0.164027 0.168826 0.155343 0.159893 0.140825 0.140650 0.179221 0.169090 -0.00000 -19.15362 -19.14811 -19.09459 -14.34774 -10.27981 -10.25096 -10.23151 -10.23073 -10.22234 -10.20753 -10.19371 -10.19259 -10.18255 -10.18078 -10.17987 -10.17731 -10.17133 -10.16868 -10.16297 -10.15745 -10.15654 -10.15462 -10.15027 -1.06815 -1.06276 -1.04446 -0.93304 -0.87243 -0.85013 -0.79422 -0.78680 -0.77050 -0.74574 -0.73588 -0.71030 -0.70904 -0.69570 -0.66757 -0.64465 -0.61900 -0.60496 -0.59170 -0.58424 -0.56720 -0.54382 -0.52688 -0.52075 -0.50477 -0.49079 -0.48829 -0.47081 -0.46620 -0.46308 -0.45844 -0.45411 -0.44598 -0.44325 -0.43967 -0.42413 -0.41706 -0.41403 -0.41133 -0.40564 -0.40282 -0.39380 -0.38861 -0.38232 -0.37586 -0.37426 -0.36443 -0.36191 -0.35376 -0.35019 -0.34547 -0.33683 -0.32204 -0.30988 -0.29214 -0.27033 -0.26667 -0.26106 -0.25505 -0.23574 -0.21343 -0.02783 -0.02436 -0.00736 -0.00051 0.00248 0.00628 0.00853 0.00954 0.01572 0.01829 0.02430 0.02844 0.03214 0.03395 0.04181 0.04404 0.05019 0.05166 0.05405 0.05975 0.06291 0.06500 0.07062 0.07117 0.07606 0.08080 0.08723 0.09011 0.09230 0.09765 0.10250 0.10467 0.10624 0.10966 0.11167 0.11445 0.11652 0.11855 0.12533 0.12873 0.13247 0.13290 0.14069 0.14110 0.14443 0.14830 0.15004 0.15071 0.15318 0.15597 0.16066 0.16161 0.16827 0.17165 0.17422 0.17623 0.18110 0.18263 0.18355 0.18539 0.18805 0.19001 0.19288 0.19688 0.19745 0.20107 0.20399 0.20572 0.20704 0.21113 0.21402 0.21797 0.21869 0.22110 0.22293 0.22590 0.22827 0.23031 0.23140 0.23467 0.23831 0.23967 0.24403 0.24796 0.24923 0.25079 0.25503 0.25929 0.26021 0.26279 0.26609 0.26671 0.26836 0.27442 0.27606 0.27995 0.28070 0.28437 0.28749 0.29506 0.29774 0.30088 0.30314 0.30799 0.31083 0.31689 0.31818 0.32427 0.32666 0.33197 0.33494 0.33672 0.34123 0.34225 0.35286 0.35879 0.36097 0.36504 0.36998 0.37494 0.37903 0.38767 0.38799 0.38999 0.40050 0.40534 0.40873 0.41190 0.41824 0.42409 0.42584 0.43851 0.44359 0.44970 0.45888 0.46215 0.46754 0.47888 0.48069 0.48671 0.48998 0.49678 0.50611 0.51737 0.51805 0.52755 0.53841 0.53892 0.54519 0.55062 0.55311 0.56376 0.57133 0.57380 0.57879 0.58065 0.58152 0.58736 0.58927 0.59554 0.60128 0.60778 0.60963 0.61812 0.62870 0.63186 0.63334 0.64119 0.64733 0.65055 0.65628 0.66116 0.66190 0.66420 0.67220 0.67690 0.68085 0.68245 0.68679 0.69361 0.69731 0.70121 0.70557 0.70875 0.71331 0.71784 0.71983 0.72537 0.72803 0.73612 0.73994 0.74199 0.74361 0.74443 0.74736 0.75208 0.75670 0.75981 0.77580 0.78456 0.79128 0.79594 0.79918 0.80402 0.81023 0.81132 0.82704 0.83521 0.84030 0.85171 0.86319 0.86656 0.87123 0.88138 0.88705 0.89977 0.91206 0.91831 0.92317 0.93036 0.93421 0.94179 0.94644 0.95401 0.96177 0.97821 0.98454 0.99413 0.99878 1.00399 1.01671 1.02763 1.02935 1.03438 1.03652 1.04808 1.05502 1.06007 1.06802 1.07479 1.08998 1.09471 1.09530 1.10877 1.12149 1.12163 1.12633 1.14776 1.15117 1.16432 1.16744 1.20090 1.20602 1.21351 1.22799 1.24584 1.26694 1.27780 1.29468 1.30478 1.31502 1.31906 1.33998 1.34610 1.35039 1.35888 1.36488 1.37587 1.38294 1.38659 1.39300 1.40270 1.41297 1.42560 1.43484 1.45004 1.45175 1.46841 1.47396 1.47989 1.48478 1.49286 1.49643 1.51188 1.51213 1.52824 1.53491 1.53835 1.54279 1.54769 1.55519 1.56271 1.56616 1.57241 1.57721 1.57949 1.58037 1.58779 1.58957 1.60229 1.60370 1.60857 1.61508 1.61876 1.62697 1.63523 1.65731 1.66133 1.66237 1.66426 1.67028 1.67406 1.68004 1.69413 1.70095 1.70993 1.71477 1.72465 1.74137 1.74613 1.75801 1.75963 1.76255 1.76830 1.77484 1.78833 1.79368 1.80062 1.80884 1.81134 1.81323 1.83801 1.84162 1.85430 1.86048 1.86439 1.87486 1.88529 1.89843 1.90391 1.91179 1.91808 1.93120 1.93478 1.94306 1.94370 1.95731 1.96204 1.96876 1.97485 1.98450 1.99392 2.00315 2.01071 2.02197 2.02766 2.04884 2.05549 2.06460 2.06484 2.07186 2.08399 2.09382 2.11389 2.11742 2.12784 2.13239 2.14615 2.15128 2.16673 2.17216 2.18065 2.18925 2.19976 2.20305 2.22403 2.22737 2.24758 2.26602 2.26965 2.29922 2.31628 2.31839 2.32587 2.36822 2.37201 2.37775 2.38778 2.39321 2.41094 2.42035 2.42570 2.43126 2.43633 2.45213 2.46748 2.46972 2.49473 2.50175 2.50858 2.52632 2.53542 2.54004 2.54585 2.55507 2.56570 2.57694 2.58496 2.59350 2.59944 2.60943 2.61050 2.62184 2.63914 2.64316 2.65689 2.66859 2.67907 2.68483 2.69040 2.69852 2.70884 2.71717 2.72807 2.73367 2.73734 2.75333 2.75875 2.76893 2.77162 2.78061 2.79589 2.80030 2.80819 2.82137 2.83140 2.83790 2.83963 2.84336 2.85498 2.86777 2.87574 2.87888 2.89194 2.90821 2.91708 2.92367 2.93294 2.93748 2.94303 2.96051 2.97237 2.98434 3.00058 3.01603 3.02445 3.02627 3.03438 3.04487 3.04813 3.07919 3.09234 3.10844 3.12335 3.14161 3.15567 3.17098 3.19313 3.20071 3.21302 3.21776 3.22669 3.25274 3.26421 3.27247 3.28390 3.34603 3.36551 3.39295 3.40039 3.41564 3.41937 3.44188 3.45882 3.48486 3.56510 3.59049 3.60215 3.61499 3.64426 3.66334 3.67808 3.73594 3.76994 3.77539 3.78651 3.79552 3.80277 3.81847 3.82018 3.83276 3.84920 3.87331 3.88517 3.92761 3.98576 4.03793 4.05011 4.05577 4.07623 4.12388 4.12809 4.18722 4.20513 4.23252 4.24531 4.30947 4.33579 4.37719 4.40354 4.84945 4.85908 4.88177 4.93695 5.15168 5.15910 5.18115 5.28225 5.43862 5.47614 5.66026 5.84287 5.88350 23.61367 23.64026 23.81473 23.88189 23.90356 23.93257 23.93367 23.93826 23.95755 23.97731 23.98899 23.99448 24.02773 24.08760 24.09711 24.09854 24.11897 24.19301 24.20100 35.61561 49.95786 49.99981 50.07641 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.038784 -0.123365 -0.257193 -0.166798 0.598318 0.376445 -0.345577 -0.269890 -0.233108 -0.035867 -1.060730 -0.328421 0.672083 -0.310336 -0.386624 -0.102806 0.693002 -0.191201 -0.394754 -0.504359 -0.583025 -0.222535 -0.273744 0.138337 0.135789 0.183722 0.109519 0.134947 0.126879 0.126694 0.154496 0.110976 0.112876 0.134519 0.150866 0.151096 0.280127 0.134732 0.164855 0.175964 0.154730 0.161111 0.143553 0.144454 0.186312 0.172714 -0.00000 1.07635554e+00 8.32325154e-02 -1.00925156e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7358 0.2116 -2.5653 3.7563 -127.6221 -132.4341 -136.9339 -2.1609 -4.0040 -7.3094 4.7080 -0.1041 -4.6039 -2.1609 -4.0040 -7.3094 51.8655 28.2295 -25.7875 -0.4323 4.6556 -9.8951 23.1473 -4.6764 -9.5977 -16.5142 -5038.6721 -2603.0823 -1577.8597 61.1656 -29.2328 34.1263 -93.3072 -41.5229 -40.9544 -1393.7693 -1107.5486 -696.3615 33.2032 -8.8779 -36.4406 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1018.6299978 5.177E-9 7.094E-6 3.3030554,0.0402325,-3.3432879,-1.8318711,-3.2752792,-5.2758471 C01 [X(C19H23N1O3)] 1.0813322 0.0084024 -1.007327 -0.000003897 -0.000000648 -0.000000908 -0.000002991 0.000005729 0.000023050 -0.000003728 -0.000000571 -0.000020159 -0.000000252 0.000000593 -0.000014219 -0.000012627 -0.000014325 -0.000000034 0.000005652 0.000001588 0.000006230 0.000005227 0.000002116 -0.000034137 0.000011410 -0.000006477 -0.000015864 0.000001776 -0.000002048 0.000004479 -0.000001586 -0.000007555 0.000013599 -0.000002815 0.000001420 -0.000004532 0.000003160 0.000002844 0.000036499 -0.000006871 0.000006957 0.000007614 0.000001210 0.000005701 -0.000003160 -0.000002782 0.000005693 -0.000008063 -0.000009573 0.000012682 0.000013421 0.000011488 -0.000011990 -0.000012310 0.000005357 -0.000002933 0.000002556 -0.000001914 -0.000000009 -0.000000006 -0.000003773 -0.000004529 -0.000008623 -0.000007678 0.000005738 0.000004775 0.000006840 -0.000004758 -0.000004928 -0.000007263 0.000012941 0.000001806 0.000000433 -0.000002486 -0.000000501 0.000000161 -0.000000609 0.000001499 -0.000000687 0.000005867 0.000003310 -0.000000563 -0.000000957 -0.000001625 0.000003456 0.000001153 0.000000005 -0.000001724 -0.000001516 0.000000404 0.000001685 0.000000990 0.000001598 -0.000001344 0.000000398 -0.000001183 0.000000051 0.000001566 0.000000206 0.000001278 -0.000000020 0.000000415 0.000003094 0.000002185 0.000001304 -0.000001276 0.000000782 0.000001938 0.000002414 -0.000001287 0.000004839 0.000000911 -0.000003506 0.000002764 0.000002769 -0.000001765 -0.000001448 0.000002374 -0.000000067 -0.000003039 0.000001267 -0.000000937 0.000000938 0.000000408 0.000001680 0.000001096 -0.000001016 -0.000004001 0.000001038 -0.000002112 0.000001145 -0.000001954 0.000001249 -0.000003676 0.000001705 0.000002601 0.000000810 0.000000548 0.000000201 -0.000003908 -0.000000945 290.2081999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;1;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1669,-1.2735,-1.2885;2.8021,.4927,-1.5827;1.3387,1.9505,1.3187;1.3298,2.5316,-.8792;2.1014,-.7263,.4421;.9693,-1.3928,-.0602;2.6195,.5669,-.1687;.2111,-.901,-1.2831;2.7631,-1.2478,1.556;.5351,-2.561,.57;-2.0536,-.5205,-.5518;1.6926,1.7557,.1643;-3.4101,-.7308,-.8497;2.3197,-2.4095,2.1811;1.1988,-3.0683,1.6834;-1.6636,.3943,.4266;-2.6156,1.1469,1.1232;-4.3455,.0255,-.1452;-3.9644,.957,.821;-3.8087,-1.7307,-1.9029;-2.1754,2.1108,2.1998;3.8463,-.3848,-1.9883;.3802,3.6243,-.7224;3.5791,.8119,.3077;.2971,.1781,-1.4077;.6257,-1.3634,-2.182;3.6294,-.7253,1.9473;-.3479,-3.0587,.188;2.843,-2.7924,3.0496;.8387,-3.9726,2.1608;-.623,.5199,.6867;-5.3994,-.1136,-.3661;-4.7218,1.5315,1.3444;-4.8935,-1.7573,-2.0246;-3.4656,-2.737,-1.6437;-3.3558,-1.4879,-2.8687;1.655,2.2575,-1.7943;-2.7494,3.041,2.1554;-2.3356,1.6783,3.1935;-1.1134,2.3487,2.1118;3.6443,-1.4157,-1.6767;3.8924,-.3357,-3.076;4.8108,-.0685,-1.5697;.4484,4.2834,-1.588;-.6433,3.247,-.6332;.6174,4.1872,.1808; Gaussian 16 GINC-DEPAZ08 APULGAR Optimization mandestrobin CONF1 gas EM64L-G16RevC.01 132 C1[X(C19H23NO3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2081999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;1;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1668,-1.2735,-1.2885;2.8021,.4927,-1.5827;1.3387,1.9505,1.3187;1.3298,2.5316,-.8792;2.1014,-.7263,.4421;.9693,-1.3928,-.0602;2.6195,.5669,-.1687;.2111,-.901,-1.2831;2.7631,-1.2478,1.556;.5351,-2.561,.57;-2.0536,-.5205,-.5518;1.6926,1.7557,.1643;-3.4101,-.7308,-.8497;2.3197,-2.4095,2.1811;1.1988,-3.0683,1.6834;-1.6636,.3943,.4266;-2.6156,1.1469,1.1232;-4.3455,.0255,-.1452;-3.9644,.957,.821;-3.8087,-1.7307,-1.9029;-2.1754,2.1108,2.1998;3.8463,-.3848,-1.9883;.3802,3.6243,-.7224;3.5791,.8119,.3077;.2971,.1781,-1.4077;.6257,-1.3634,-2.182;3.6294,-.7253,1.9473;-.3479,-3.0587,.188;2.843,-2.7924,3.0496;.8387,-3.9726,2.1608;-.623,.5199,.6867;-5.3994,-.1136,-.3661;-4.7218,1.5315,1.3444;-4.8935,-1.7573,-2.0246;-3.4656,-2.737,-1.6437;-3.3558,-1.4879,-2.8687;1.655,2.2575,-1.7943;-2.7494,3.041,2.1554;-2.3356,1.6783,3.1935;-1.1134,2.3487,2.1118;3.6443,-1.4157,-1.6767;3.8924,-.3357,-3.076;4.8108,-.0685,-1.5697;.4484,4.2834,-1.588;-.6433,3.247,-.6332;.6174,4.1872,.1808; Optimization mandestrobin CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C3/mandestrobin/gas/CONF1/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 16 16 17 17 18 18 19 20 20 20 21 21 21 22 22 22 23 23 23 8 11 7 22 12 12 23 37 6 7 9 8 10 12 24 25 26 14 27 15 28 13 16 18 20 15 29 30 17 31 19 21 19 32 33 34 35 36 38 39 40 41 42 43 44 45 46 1.4274 1.3769 1.4277 1.4229 1.2231 1.3499 1.4561 1.0091 1.4065 1.5211 1.3966 1.5205 1.3966 1.5439 1.0989 1.0897 1.0926 1.3917 1.0848 1.3919 1.0833 1.4047 1.395 1.394 1.506 1.3921 1.0839 1.0842 1.3993 1.0799 1.3952 1.5107 1.3952 1.0857 1.0851 1.0919 1.0943 1.0941 1.094 1.0955 1.0918 1.0958 1.0898 1.0979 1.0901 1.0945 1.0904 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 8 7 12 12 23 6 6 7 5 5 8 2 2 2 5 5 12 1 1 1 6 6 25 5 5 14 6 6 15 1 1 13 3 3 4 11 11 18 9 9 15 10 10 14 11 11 17 16 16 19 13 13 19 17 17 18 13 13 13 34 34 35 17 17 17 38 38 39 2 2 2 41 41 42 4 4 4 44 44 45 1 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 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 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 11 22 23 37 37 7 9 9 8 10 10 5 12 24 12 24 24 6 25 26 25 26 26 14 27 27 15 28 28 13 16 16 4 7 7 18 20 20 15 29 29 14 30 30 17 31 31 19 21 21 19 32 32 18 33 33 34 35 36 35 36 36 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 118.4873 114.0891 121.5585 117.2714 120.7708 122.2533 119.2864 118.4476 122.3651 119.0434 118.5828 113.3946 109.2917 109.2259 111.3174 108.2332 105.017 113.5815 109.5236 104.6421 111.8907 109.6061 107.1613 121.267 119.0907 119.635 121.1705 118.5977 120.2183 115.2524 123.6264 121.1213 124.0772 119.9927 115.9288 117.3656 120.2192 122.4126 119.4029 120.0644 120.5323 119.8285 119.8566 120.3147 120.774 120.9685 118.234 118.4677 119.981 121.5316 121.9309 118.6233 119.4436 120.3277 119.8785 119.7925 110.9213 111.2237 111.1231 108.3908 108.5605 106.4609 111.1427 110.6007 111.4089 107.2034 108.7773 107.5437 111.3349 106.7228 111.0008 109.5094 108.9378 109.292 109.1155 111.0971 109.5552 109.3699 109.3926 108.2876 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 11 11 11 8 8 22 22 22 7 7 7 23 23 37 37 12 12 12 37 37 37 7 7 9 9 6 6 6 9 9 9 6 6 7 7 5 5 5 10 10 10 5 5 8 8 2 2 5 5 24 24 5 5 27 27 6 6 28 28 1 1 16 16 1 1 13 13 11 11 20 20 11 11 11 18 18 18 9 9 29 29 11 11 31 31 16 16 21 21 16 16 16 19 19 19 13 13 32 32 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 8 8 8 11 11 7 7 7 22 22 22 12 12 12 12 23 23 23 23 23 23 6 6 6 6 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 18 18 18 18 20 20 20 20 20 20 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 21 21 21 19 19 19 19 6 25 26 13 16 5 12 24 41 42 43 3 7 3 7 44 45 46 44 45 46 8 10 8 10 2 12 24 2 12 24 14 27 14 27 1 25 26 1 25 26 15 28 15 28 3 4 3 4 3 4 15 29 15 29 14 30 14 30 18 20 18 20 17 31 17 31 19 32 19 32 34 35 36 34 35 36 10 30 10 30 19 21 19 21 18 33 18 33 38 39 40 38 39 40 17 33 17 33 81.2069 -44.6952 -159.2907 165.2247 -14.7376 -67.408 167.7654 53.3841 61.5735 -178.973 -59.9702 -5.0897 175.3337 -177.8875 2.5358 163.7786 -75.5605 44.0407 -23.6732 96.9877 -143.4112 2.4388 -178.6503 -178.8772 0.0337 -51.1116 72.6152 -172.4623 130.1938 -106.0794 8.8431 -0.3161 -179.3335 178.4181 -0.5992 -152.7006 -28.0638 90.6665 28.3837 153.0205 -88.2493 0.2632 178.9248 179.2157 -2.1227 175.5383 -4.8665 49.5107 -130.8942 -67.3889 112.2063 0.3004 -179.4698 179.3125 -0.4577 -0.2814 179.5174 -178.9215 0.8773 -178.9481 0.4845 1.0152 -179.5521 178.815 -2.9822 -1.1452 177.0576 -0.0571 179.4101 -179.4764 -0.0092 -178.8616 60.4211 -57.9972 0.5416 -120.1757 121.406 -0.0011 -179.799 179.768 -0.0299 0.2795 178.6874 -177.9714 0.4365 0.6685 -179.7469 -177.7136 1.871 139.4518 -101.5921 17.9635 -42.1902 76.7659 -163.6785 -0.7894 179.6255 179.7476 0.1626 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00028 0.00036 0.00120 0.00269 0.00359 0.00496 0.00539 0.00712 0.00813 0.00927 0.01505 0.01549 0.01607 0.01695 0.01752 0.01770 0.01892 0.02022 0.02136 0.02226 0.02353 0.02420 0.02446 0.02490 0.02674 0.02686 0.02841 0.03032 0.03180 0.04236 0.05374 0.05672 0.05752 0.05781 0.05851 0.06011 0.06065 0.06112 0.06342 0.07409 0.07563 0.08575 0.08631 0.08721 0.10326 0.11107 0.11530 0.11657 0.11912 0.12042 0.12091 0.12246 0.12254 0.12557 0.12596 0.12964 0.13053 0.14511 0.14539 0.15170 0.15239 0.15716 0.16905 0.17796 0.17883 0.18199 0.18522 0.18632 0.18779 0.18825 0.18977 0.19063 0.19276 0.19308 0.19486 0.19900 0.20148 0.20748 0.21489 0.22782 0.22895 0.24154 0.24882 0.25584 0.29050 0.29724 0.30390 0.30805 0.31336 0.31828 0.32026 0.32537 0.32592 0.32697 0.32710 0.32782 0.33155 0.33424 0.33516 0.33861 0.33954 0.34078 0.34197 0.34261 0.34716 0.34773 0.35023 0.35373 0.35471 0.35504 0.35659 0.35727 0.36050 0.36437 0.36589 0.37659 0.38339 0.40224 0.41334 0.42101 0.43562 0.45345 0.45697 0.46174 0.46499 0.46772 0.47685 0.50202 0.50277 0.56515 0.79885 0.88823 Angle between quadratic step and forces= 79.37 degrees. 1 2 0.00069253 0.00000030 0.00000027 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.69735 2.60203 2.69794 2.68897 2.31127 2.55100 2.75163 1.90701 2.65792 2.87438 2.63928 2.87341 2.63913 2.91751 2.07671 2.05931 2.06468 2.62991 2.04992 2.63038 2.04708 2.65442 2.63621 2.63428 2.84589 2.63069 2.04831 2.04882 2.64434 2.04073 2.63662 2.85473 2.63648 2.05167 2.05061 2.06333 2.06798 2.06753 2.06728 2.07016 2.06327 2.07067 2.05949 2.07470 2.05996 2.06821 2.06058 2.06799 1.99123 2.12160 2.04677 2.10785 2.13372 2.08194 2.06730 2.13567 2.07770 2.06966 1.97911 1.90750 1.90635 1.94286 1.88903 1.83289 1.98237 1.91155 1.82635 1.95286 1.91299 1.87032 2.11651 2.07853 2.08802 2.11482 2.06992 2.09820 2.01153 2.15769 2.11396 2.16556 2.09427 2.02334 2.04842 2.09822 2.13650 2.08397 2.09552 2.10369 2.09140 2.09189 2.09989 2.10790 2.11130 2.06357 2.06765 2.09406 2.12113 2.12810 2.07037 2.08468 2.10011 2.09227 2.09077 1.93594 1.94122 1.93946 1.89178 1.89474 1.85809 1.93981 1.93035 1.94445 1.87105 1.89852 1.87699 1.94316 1.86266 1.93733 1.91130 1.90132 1.90751 1.90442 1.93901 1.91210 1.90887 1.90926 1.88998 1.41733 -0.78008 -2.78015 2.88372 -0.25722 -1.17649 2.92806 0.93173 1.07466 -3.12367 -1.04668 -0.08883 3.06015 -3.10472 0.04426 2.85848 -1.31878 0.76865 -0.41318 1.69275 -2.50300 0.04256 -3.11804 -3.12200 0.00059 -0.89207 1.26737 -3.01003 2.27231 -1.85143 0.15434 -0.00552 -3.12996 3.11398 -0.01046 -2.66513 -0.48981 1.58243 0.49539 2.67071 -1.54024 0.00459 3.12283 3.12790 -0.03705 3.06372 -0.08494 0.86412 -2.28453 -1.17616 1.95837 0.00524 -3.13234 3.12959 -0.00799 -0.00491 3.13317 -3.12277 0.01531 -3.12323 0.00846 0.01772 -3.13378 3.12091 -0.05205 -0.01999 3.09024 -0.00100 3.13130 -3.13245 -0.00016 -3.12172 1.05455 -1.01224 0.00945 -2.09746 2.11893 -0.00002 -3.13808 3.13754 -0.00052 0.00488 3.11868 -3.10619 0.00762 0.01167 -3.13717 -3.10169 0.03266 2.43389 -1.77312 0.31352 -0.73636 1.33982 -2.85673 -0.01378 3.13506 3.13719 0.00284 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 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-0.00001 -0.00001 -0.00000 -0.00001 0.00003 -0.00001 -0.00001 -0.00003 0.00004 -0.00001 0.00002 -0.00002 -0.00005 -0.00001 0.00006 0.00002 0.00004 0.00002 -0.00004 -0.00003 -0.00001 -0.00002 0.00000 0.00003 -0.00004 0.00005 -0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00000 0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00006 -0.00006 0.00001 -0.00002 0.00001 -0.00000 0.00003 -0.00003 0.00002 0.00001 -0.00003 -0.00000 -0.00000 0.00000 0.00002 0.00003 -0.00005 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00002 -0.00003 0.00007 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00003 -0.00002 0.00002 -0.00003 -0.00002 0.00003 0.00002 0.00001 0.00002 -0.00007 0.00002 0.00004 -0.00001 -0.00019 -0.00013 -0.00012 0.00047 0.00043 -0.00038 -0.00038 -0.00039 -0.00088 -0.00090 -0.00088 0.00018 0.00016 0.00019 0.00018 -0.00069 -0.00065 -0.00070 -0.00071 -0.00067 -0.00072 0.00007 0.00012 -0.00001 0.00003 0.00006 0.00009 0.00004 0.00014 0.00018 0.00013 -0.00003 -0.00002 -0.00011 -0.00011 -0.00017 -0.00022 -0.00024 -0.00022 -0.00026 -0.00028 -0.00002 0.00002 0.00002 0.00006 -0.00034 -0.00033 -0.00037 -0.00036 -0.00031 -0.00030 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00004 -0.00004 -0.00008 0.00003 -0.00004 0.00007 0.00008 0.00006 0.00004 0.00002 0.00000 -0.00002 -0.00011 -0.00013 0.00157 0.00162 0.00164 0.00168 0.00174 0.00176 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00005 0.00002 0.00006 -0.00004 -0.00002 -0.00009 -0.00007 -0.00135 -0.00133 -0.00130 -0.00130 -0.00128 -0.00125 0.00004 0.00002 0.00006 0.00004 0.00001 0.00001 -0.00009 0.00003 -0.00003 0.00003 0.00002 -0.00000 -0.00003 0.00004 0.00000 0.00002 0.00001 0.00005 0.00001 0.00001 -0.00002 -0.00002 -0.00000 -0.00002 -0.00001 -0.00001 0.00003 -0.00000 0.00002 0.00000 0.00000 -0.00000 -0.00005 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00000 -0.00001 0.00002 -0.00003 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00003 -0.00001 -0.00001 -0.00003 0.00004 -0.00001 0.00002 -0.00002 -0.00005 -0.00001 0.00006 0.00002 0.00004 0.00002 -0.00004 -0.00003 -0.00001 -0.00002 0.00000 0.00003 -0.00004 0.00005 -0.00002 -0.00002 0.00000 0.00002 -0.00002 -0.00000 0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00006 -0.00006 0.00001 -0.00002 0.00001 -0.00000 0.00003 -0.00003 0.00002 0.00001 -0.00003 -0.00000 -0.00000 0.00000 0.00002 0.00003 -0.00005 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00002 -0.00003 0.00007 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00003 -0.00002 0.00002 -0.00003 -0.00002 0.00003 0.00002 0.00001 0.00002 -0.00007 0.00002 0.00004 -0.00001 -0.00019 -0.00013 -0.00012 0.00047 0.00043 -0.00038 -0.00038 -0.00039 -0.00088 -0.00090 -0.00088 0.00018 0.00016 0.00019 0.00018 -0.00069 -0.00065 -0.00070 -0.00071 -0.00067 -0.00072 0.00007 0.00012 -0.00001 0.00003 0.00006 0.00009 0.00004 0.00014 0.00018 0.00013 -0.00003 -0.00002 -0.00011 -0.00011 -0.00017 -0.00022 -0.00024 -0.00022 -0.00026 -0.00028 -0.00002 0.00002 0.00002 0.00006 -0.00034 -0.00033 -0.00037 -0.00036 -0.00031 -0.00030 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00004 -0.00004 -0.00008 0.00003 -0.00004 0.00007 0.00008 0.00006 0.00004 0.00002 0.00000 -0.00002 -0.00011 -0.00013 0.00157 0.00162 0.00164 0.00168 0.00174 0.00176 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00005 0.00002 0.00006 -0.00004 -0.00002 -0.00009 -0.00007 -0.00135 -0.00133 -0.00130 -0.00130 -0.00128 -0.00125 0.00004 0.00002 0.00006 0.00004 2.69737 2.60204 2.69785 2.68900 2.31124 2.55104 2.75166 1.90700 2.65789 2.87442 2.63928 2.87343 2.63915 2.91756 2.07672 2.05932 2.06466 2.62989 2.04992 2.63036 2.04707 2.65442 2.63624 2.63428 2.84591 2.63070 2.04831 2.04882 2.64429 2.04073 2.63663 2.85475 2.63646 2.05167 2.05061 2.06332 2.06800 2.06750 2.06728 2.07014 2.06327 2.07066 2.05948 2.07469 2.05995 2.06821 2.06056 2.06803 1.99122 2.12158 2.04674 2.10789 2.13372 2.08196 2.06728 2.13563 2.07769 2.06972 1.97913 1.90754 1.90637 1.94282 1.88900 1.83288 1.98235 1.91155 1.82638 1.95282 1.91304 1.87029 2.11649 2.07853 2.08804 2.11481 2.06992 2.09822 2.01153 2.15770 2.11395 2.16555 2.09433 2.02328 2.04842 2.09820 2.13651 2.08397 2.09555 2.10366 2.09142 2.09190 2.09986 2.10790 2.11130 2.06358 2.06767 2.09410 2.12108 2.12810 2.07037 2.08468 2.10011 2.09227 2.09079 1.93594 1.94119 1.93945 1.89175 1.89481 1.85810 1.93980 1.93035 1.94444 1.87107 1.89849 1.87702 1.94314 1.86268 1.93730 1.91128 1.90135 1.90753 1.90443 1.93903 1.91203 1.90888 1.90930 1.88996 1.41714 -0.78021 -2.78026 2.88418 -0.25679 -1.17688 2.92768 0.93133 1.07378 -3.12457 -1.04756 -0.08866 3.06031 -3.10453 0.04444 2.85778 -1.31943 0.76795 -0.41389 1.69208 -2.50372 0.04264 -3.11792 -3.12201 0.00062 -0.89201 1.26747 -3.00999 2.27245 -1.85126 0.15447 -0.00554 -3.12998 3.11388 -0.01057 -2.66530 -0.49002 1.58219 0.49517 2.67045 -1.54052 0.00458 3.12285 3.12793 -0.03698 3.06338 -0.08527 0.86375 -2.28490 -1.17647 1.95807 0.00525 -3.13233 3.12960 -0.00798 -0.00491 3.13317 -3.12281 0.01527 -3.12331 0.00849 0.01768 -3.13371 3.12099 -0.05199 -0.01994 3.09026 -0.00099 3.13128 -3.13256 -0.00029 -3.12016 1.05617 -1.01060 0.01114 -2.09572 2.12069 -0.00001 -3.13808 3.13755 -0.00052 0.00488 3.11873 -3.10617 0.00768 0.01163 -3.13719 -3.10177 0.03259 2.43254 -1.77445 0.31223 -0.73766 1.33853 -2.85797 -0.01374 3.13508 3.13724 0.00288 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.003158 0.000693 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.925408e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 667 A 644 A 644 1012 667 84 84 2009.4269066637 46 46 46 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 -0.0529989675 0.000000 4.354117 0.000000 4.844531 3.561596 0.000000 4.569373 2.611491 2.273419 0.000000 3.738440 2.465036 2.918093 3.599257 0.000000 2.466982 3.038438 3.635297 4.025079 1.406511 0.000000 4.356329 1.427686 2.401525 2.455292 1.521054 2.564234 0.000000 1.427378 2.957296 4.021449 3.632838 2.565156 1.520542 3.032702 0.000000 4.851399 3.589171 3.509196 4.718932 1.396647 2.418835 2.507617 3.833159 0.000000 2.829931 4.370159 4.643230 5.354046 2.415759 1.396569 3.830652 2.508859 2.767713 0.000000 1.376936 5.066269 4.594851 4.568355 4.277175 3.184364 4.813255 2.410024 5.307726 3.481832 0.000000 4.411651 2.424513 1.223072 1.349932 2.530723 3.238286 1.543877 3.368652 3.479116 4.487547 4.441584 0.000000 2.349306 6.373812 5.868781 5.754153 5.660885 4.498948 6.205181 3.650982 6.645513 4.574925 1.404660 5.766089 0.000000 5.048219 4.777165 4.551427 5.895702 2.430039 2.807256 3.803938 4.326887 1.391690 2.408964 5.492019 4.670101 6.695840 0.000000 4.201205 5.090992 5.033948 6.159739 2.800111 2.429033 4.320046 3.804281 2.403551 1.391937 4.697381 5.081579 5.755259 1.392104 0.000000 2.443254 4.897895 3.497411 3.903014 3.928267 3.219083 4.327764 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3.429805 7.778692 2.152785 8.375084 7.251455 4.590123 4.850919 2.647749 4.040760 1.091867 6.340033 8.846978 7.646513 9.155556 5.573948 5.535436 9.459394 5.220241 9.309764 7.435213 5.547326 2.389209 4.711204 0.000000 2.748174 7.051151 7.336933 7.165104 6.275777 4.897204 7.079577 4.125395 7.159052 4.575721 2.845869 7.075322 2.158411 6.943031 5.739018 4.163919 4.843876 3.263649 4.468722 1.094327 6.319744 7.688693 7.490373 8.125898 4.765726 4.349162 8.202540 3.630225 7.863143 5.876055 4.911038 3.500637 5.359751 1.773041 0.000000 2.708206 6.595128 7.169054 6.486050 6.428238 5.157785 6.871427 3.947282 7.554848 5.302396 2.828347 6.723498 2.156981 7.652483 6.630527 4.155074 4.839966 3.269143 4.467858 1.094091 6.327242 7.339084 6.685685 7.966847 4.272469 4.042180 8.518712 4.567097 8.669112 7.004551 4.913201 3.511127 5.360280 1.774741 1.753031 0.000000 4.548169 2.115447 3.144057 1.009144 3.755414 4.098943 2.535968 3.510297 4.973855 5.482820 4.797339 2.022151 5.956223 6.166506 6.376973 4.406437 5.289941 6.611138 6.333151 6.765307 5.535875 3.438156 2.154559 3.195375 2.513312 3.784227 5.176385 6.016909 7.097613 7.424483 3.789942 7.577950 7.144322 7.684628 7.154569 6.347392 0.000000 5.742781 7.161484 4.313027 5.109612 6.376392 6.196438 6.352053 6.010578 7.010064 6.684544 4.527421 5.034659 4.867572 7.443395 7.289340 3.342616 2.161249 4.115058 2.756811 6.353028 1.093959 8.509383 4.291515 6.959386 5.492989 7.042939 7.410634 6.844277 8.130390 7.878116 3.610350 4.830287 2.612775 6.715126 6.952113 6.791180 5.967657 0.000000 5.492437 7.114303 4.133929 5.545214 5.747967 5.562366 6.090375 5.760001 6.102461 5.752768 4.352163 5.040636 4.827563 6.277454 6.107558 3.123474 2.155627 4.233032 2.966837 6.305878 1.095480 8.326006 5.147521 6.637892 5.509271 6.849551 6.550656 5.951694 6.842925 6.563137 3.249426 5.026772 3.022352 6.750854 6.646084 6.914872 6.413876 1.762305 0.000000 4.968363 5.694289 2.607747 3.866295 4.751648 4.801396 4.723361 4.882584 5.317035 5.403602 4.026280 3.466656 4.850585 5.867791 5.905355 2.638646 2.162944 4.575810 3.425122 6.326427 1.091837 6.991466 3.448315 5.256971 4.368892 5.936342 5.654235 5.790227 6.554646 6.616002 2.369779 5.529238 3.778522 6.946763 6.745453 6.674779 4.788477 1.777020 1.764444 0.000000 4.828891 2.088051 5.061557 4.644787 2.710151 3.125594 2.693454 3.493844 3.354819 4.003337 5.876458 4.154062 7.135667 4.198173 4.472317 5.989453 7.320727 8.261960 8.352309 7.463112 7.831471 1.095751 6.079986 2.983962 3.717018 3.061049 3.689233 4.702655 4.987543 5.397779 5.248066 9.230467 9.370378 8.551678 7.231719 7.101211 4.178897 8.684856 8.309647 7.152518 0.000000 5.447102 2.026066 5.573295 4.428831 3.966994 4.330968 3.299597 4.133604 4.854133 5.432978 6.462275 4.439903 7.644571 5.866097 6.113464 6.608355 7.885836 8.751228 8.864990 7.913924 8.404622 1.089834 5.792779 3.586723 3.996691 3.539365 5.045289 6.004151 6.682827 7.069447 5.939630 9.681457 9.860562 8.962059 7.871372 7.342133 3.656957 9.104060 9.063695 7.692660 1.784947 0.000000 6.104325 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5.026461 6.379205 6.365880 7.886201 7.882000 3.029812 5.829716 4.846461 6.711469 6.692979 5.897007 2.758514 3.500668 4.468577 2.926233 6.419752 6.275020 6.451089 1.782551 0.000000 5.929698 4.640318 2.611137 2.090960 5.139336 5.596256 4.151834 5.310192 6.002902 6.759886 5.462023 2.658646 6.439646 7.100379 7.432220 4.432816 4.536998 6.485123 5.642466 7.678166 4.023345 6.002813 1.090411 4.492303 4.324169 6.032595 6.027068 7.309970 7.867563 8.399521 3.904337 7.416023 6.075659 8.400640 8.242874 7.569162 2.949846 4.067974 4.908247 3.178744 6.633622 6.464463 6.225750 1.779502 1.770811 0.000000 C19H23NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2081999999998 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0.3422727 0.2082734 0.1774966 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= 644 RedAO= T EigKep= 1.12D-06 NBF= 644 NBsUse= 640 1.00D-06 EigRej= 7.85D-07 NBFU= 640 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= 667 667 667 667 667 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1018.62999775714 -1018.62999775714 0.000000000000 -1018.62999776 2 1.014256384263e+03 -6.391923523972e+03 2.349663234255e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245819488 LenY= 4245373932 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= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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. 14220 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= 810000000 NMat= 138 IRICut= 345 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 79.44% of shell-pairs survive, threshold= 0.20 IRatSp=79. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 4.67D-14 1.00D-09 XBig12= 2.43D+02 5.52D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 4.67D-14 1.00D-09 XBig12= 6.66D+01 1.06D+00. 138 vectors produced by pass 2 Test12= 4.67D-14 1.00D-09 XBig12= 5.29D-01 8.36D-02. 138 vectors produced by pass 3 Test12= 4.67D-14 1.00D-09 XBig12= 1.89D-03 4.26D-03. 138 vectors produced by pass 4 Test12= 4.67D-14 1.00D-09 XBig12= 4.39D-06 1.38D-04. 117 vectors produced by pass 5 Test12= 4.67D-14 1.00D-09 XBig12= 5.79D-09 3.64D-06. 37 vectors produced by pass 6 Test12= 4.67D-14 1.00D-09 XBig12= 6.56D-12 2.30D-07. 3 vectors produced by pass 7 Test12= 4.67D-14 1.00D-09 XBig12= 8.57D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 847 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.430 -2.244 232.199 9.508 5.304 220.507 370.488 9.915 345.923 20.153 14.362 362.955 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT124992S Sat May 7 08:33:47 2022 -19.15362 -19.14811 -19.09459 -14.34774 -10.27981 -10.25096 -10.23151 -10.23073 -10.22234 -10.20753 -10.19371 -10.19259 -10.18255 -10.18078 -10.17987 -10.17731 -10.17133 -10.16868 -10.16297 -10.15745 -10.15654 -10.15462 -10.15027 -1.06815 -1.06276 -1.04446 -0.93304 -0.87243 -0.85013 -0.79422 -0.78680 -0.77050 -0.74574 -0.73588 -0.71030 -0.70904 -0.69570 -0.66757 -0.64465 -0.61900 -0.60496 -0.59170 -0.58424 -0.56720 -0.54382 -0.52688 -0.52075 -0.50477 -0.49079 -0.48829 -0.47081 -0.46620 -0.46308 -0.45844 -0.45411 -0.44598 -0.44325 -0.43967 -0.42413 -0.41706 -0.41403 -0.41133 -0.40564 -0.40282 -0.39380 -0.38861 -0.38232 -0.37586 -0.37426 -0.36443 -0.36191 -0.35376 -0.35019 -0.34547 -0.33683 -0.32204 -0.30988 -0.29214 -0.27033 -0.26667 -0.26106 -0.25505 -0.23574 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3.81847 3.82018 3.83276 3.84920 3.87331 3.88517 3.92761 3.98576 4.03793 4.05011 4.05577 4.07623 4.12388 4.12809 4.18722 4.20513 4.23252 4.24531 4.30947 4.33579 4.37719 4.40354 4.84945 4.85908 4.88177 4.93695 5.15168 5.15910 5.18115 5.28225 5.43862 5.47614 5.66026 5.84287 5.88350 23.61367 23.64026 23.81473 23.88189 23.90356 23.93257 23.93367 23.93826 23.95755 23.97731 23.98899 23.99448 24.02773 24.08760 24.09711 24.09854 24.11897 24.19301 24.20100 35.61561 49.95786 49.99981 50.07641 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.038784 -0.123365 -0.257193 -0.166798 0.598318 0.376445 -0.345577 -0.269890 -0.233108 -0.035867 -1.060730 -0.328421 0.672083 -0.310336 -0.386624 -0.102806 0.693001 -0.191201 -0.394754 -0.504359 -0.583025 -0.222535 -0.273744 0.138337 0.135789 0.183722 0.109519 0.134947 0.126879 0.126694 0.154496 0.110976 0.112876 0.134519 0.150866 0.151096 0.280127 0.134732 0.164855 0.175964 0.154730 0.161111 0.143553 0.144454 0.186312 0.172714 -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 N C C C C C C C C C C C C C C C C C C C -0.038784 -0.123365 -0.257193 0.113329 0.598318 0.376445 -0.207240 0.049621 -0.123590 0.099080 -1.060730 -0.328421 0.672083 -0.183457 -0.259930 0.051690 0.693001 -0.080224 -0.281878 -0.067879 -0.107474 0.236859 0.229737 -0.00000 1.07635551e+00 8.32328527e-02 -1.00925155e+00 2.62429760e+02 -2.24426519e+00 2.32199028e+02 9.50815537e+00 5.30405568e+00 2.20506945e+02 -1.6592 -1.1670 -0.0003 0.0004 0.0006 2.7898 19.0199 30.9553 44.3612 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.0080 30.9527 44.3602 47.6413 68.0022 69.5283 76.2269 85.8171 104.4623 123.8761 131.5661 138.1035 146.1010 160.0758 165.3168 178.5117 208.7319 227.6843 266.5755 278.3587 289.9622 303.9207 317.5677 334.9758 360.5369 398.9213 431.7268 457.4561 465.1542 468.0109 478.8647 536.5066 547.2876 553.2209 569.6251 599.7195 602.1203 638.1283 675.3276 720.4103 729.8058 733.7234 760.5367 779.4734 795.1048 805.9460 815.8683 880.1822 885.3384 888.4718 918.9655 936.5777 951.8155 967.4478 993.2060 1005.1649 1011.6686 1028.0758 1039.3441 1057.6333 1059.6547 1064.3899 1069.7537 1085.7871 1112.1391 1130.0796 1151.3307 1156.2927 1176.4458 1180.6183 1188.1174 1195.4608 1200.1837 1213.9874 1221.1542 1232.8002 1260.2277 1267.2394 1279.4228 1301.3615 1314.8031 1331.7370 1334.0942 1341.7010 1371.2177 1414.6939 1417.1645 1419.2381 1440.6785 1452.5193 1474.0807 1477.0711 1481.0594 1483.2312 1487.3319 1489.1972 1489.6673 1498.7418 1507.1431 1507.6322 1513.1356 1521.0722 1540.3903 1557.1703 1616.1433 1619.3222 1645.2844 1650.5599 1734.7875 2987.5910 2991.3664 3015.1576 3021.1315 3027.1126 3048.1555 3055.0783 3065.1164 3067.8695 3096.0316 3099.8054 3105.8387 3110.5547 3119.4785 3130.6843 3147.3446 3158.9929 3166.4633 3168.7253 3183.5965 3192.6811 3226.9906 3619.5039 4.5221 3.1858 4.7053 4.1505 1.6940 1.5881 3.0801 1.1849 5.7261 1.5715 3.2516 1.4654 3.0875 3.8487 2.3324 3.1191 2.7269 2.4160 3.9841 3.9971 3.7565 3.2873 3.7064 4.2966 2.9449 4.0579 3.9912 3.0150 3.9993 3.5302 4.9414 2.6137 3.1597 4.4211 3.3093 3.7013 2.6111 4.3172 3.3313 4.5402 4.2630 3.7397 1.4227 4.0877 4.0184 3.5138 1.2665 3.4225 1.3767 1.5561 3.1232 3.2965 1.3214 1.4888 4.1783 1.3249 1.6077 1.8982 1.7347 1.5998 2.6224 1.6153 2.9292 3.2119 6.8320 2.4129 1.2964 2.3023 1.2839 1.7553 1.6199 1.1955 1.7545 1.7989 2.1865 1.9271 1.7803 3.0089 1.8330 1.8406 1.9819 1.6865 1.7027 2.7433 1.3954 1.3731 1.2613 1.2228 2.1527 1.1739 1.2400 1.0437 1.2025 1.4054 1.0702 1.1166 1.1245 1.0553 1.1884 1.0617 1.0997 2.3507 2.8501 1.8707 5.6929 5.7998 5.7434 6.0647 9.8644 1.0455 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/mandestrobin/gas/CO #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 mandestrobin CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 667 A 644 A 644 1012 667 84 84 2009.4269066637 46 46 46 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 -0.0529989675 0.000000 4.354117 0.000000 4.844531 3.561596 0.000000 4.569373 2.611491 2.273419 0.000000 3.738440 2.465036 2.918093 3.599257 0.000000 2.466982 3.038438 3.635297 4.025079 1.406511 0.000000 4.356329 1.427686 2.401525 2.455292 1.521054 2.564234 0.000000 1.427378 2.957296 4.021449 3.632838 2.565156 1.520542 3.032702 0.000000 4.851399 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4.640318 2.611137 2.090960 5.139336 5.596256 4.151834 5.310192 6.002902 6.759886 5.462023 2.658646 6.439646 7.100379 7.432220 4.432816 4.536998 6.485123 5.642466 7.678166 4.023345 6.002813 1.090411 4.492303 4.324169 6.032595 6.027068 7.309970 7.867563 8.399521 3.904337 7.416023 6.075659 8.400640 8.242874 7.569162 2.949846 4.067974 4.908247 3.178744 6.633622 6.464463 6.225750 1.779502 1.770811 0.000000 C19H23NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2081999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;1;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0773,-1.3353,-1.2909;2.7755,.6729,-1.5771;1.2327,2.0134,1.3397;1.1829,2.6117,-.853;2.1556,-.604,.4383;1.0651,-1.3342,-.0677;2.5921,.7236,-.1621;.2753,-.8793,-1.2848;2.8506,-1.0937,1.5463;.7047,-2.5322,.5531;-2.0067,-.6444,-.5459;1.595,1.8506,.183;-3.3485,-.9347,-.8431;2.4806,-2.2857,2.1621;1.4009,-3.0075,1.6608;-1.671,.2841,.4397;-2.6656,.971,1.1447;-4.3267,-.2432,-.1303;-4.001,.7015,.8433;-3.6877,-1.948,-1.9042;-2.2825,1.9507,2.2288;3.8704,-.1355,-1.9923;.1686,3.6429,-.6849;3.536,1.0227,.3146;.2949,.2042,-1.4001;.7152,-1.3077,-2.1884;3.6842,-.5226,1.9406;-.1471,-3.0798,.1685;3.0284,-2.6433,3.0263;1.0979,-3.9363,2.131;-.6394,.4709,.6989;-5.3706,-.4445,-.3504;-4.7908,1.2241,1.3732;-4.7691,-2.0399,-2.0241;-3.283,-2.9337,-1.6545;-3.2528,-1.6696,-2.8688;1.522,2.3659,-1.7711;-2.9125,2.8444,2.1937;-2.4136,1.5007,3.219;-1.2373,2.2539,2.1409;3.7326,-1.1795,-1.6893;3.9108,-.0743,-3.0796;4.8147,.2356,-1.5728;.1943,4.3124,-1.5448;-.8296,3.203,-.597;.3731,4.2115,.2228; 0.3422727 0.2082734 0.1774966 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= 644 RedAO= T EigKep= 1.12D-06 NBF= 644 NBsUse= 640 1.00D-06 EigRej= 7.85D-07 NBFU= 640 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= 667 667 667 667 667 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1018.62999775726 -1018.62999776 1 1.014256384203e+03 -6.391923524562e+03 2.349663234906e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245819488 LenY= 4245373932 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. PT843.500S Sat May 7 08:34:23 2022 -19.15362 -19.14811 -19.09459 -14.34774 -10.27981 -10.25096 -10.23151 -10.23073 -10.22234 -10.20753 -10.19371 -10.19259 -10.18255 -10.18078 -10.17987 -10.17731 -10.17133 -10.16868 -10.16297 -10.15745 -10.15654 -10.15462 -10.15027 -1.06815 -1.06276 -1.04446 -0.93304 -0.87243 -0.85013 -0.79422 -0.78680 -0.77050 -0.74574 -0.73588 -0.71030 -0.70904 -0.69570 -0.66757 -0.64465 -0.61900 -0.60496 -0.59170 -0.58424 -0.56720 -0.54382 -0.52688 -0.52075 -0.50477 -0.49079 -0.48829 -0.47081 -0.46620 -0.46308 -0.45844 -0.45411 -0.44598 -0.44325 -0.43967 -0.42413 -0.41706 -0.41403 -0.41133 -0.40564 -0.40282 -0.39380 -0.38861 -0.38232 -0.37586 -0.37426 -0.36443 -0.36191 -0.35376 -0.35019 -0.34547 -0.33683 -0.32204 -0.30988 -0.29214 -0.27033 -0.26667 -0.26106 -0.25505 -0.23574 -0.21343 -0.02783 -0.02436 -0.00736 -0.00051 0.00248 0.00628 0.00853 0.00954 0.01572 0.01829 0.02430 0.02844 0.03214 0.03395 0.04181 0.04404 0.05019 0.05166 0.05405 0.05975 0.06291 0.06500 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0.53892 0.54519 0.55062 0.55311 0.56376 0.57133 0.57380 0.57879 0.58065 0.58152 0.58736 0.58927 0.59554 0.60128 0.60778 0.60963 0.61812 0.62870 0.63186 0.63334 0.64119 0.64733 0.65055 0.65628 0.66116 0.66190 0.66420 0.67220 0.67690 0.68085 0.68245 0.68679 0.69361 0.69731 0.70121 0.70557 0.70875 0.71331 0.71784 0.71983 0.72537 0.72803 0.73612 0.73994 0.74199 0.74361 0.74443 0.74736 0.75208 0.75670 0.75981 0.77580 0.78456 0.79128 0.79594 0.79918 0.80402 0.81023 0.81132 0.82704 0.83521 0.84030 0.85171 0.86319 0.86656 0.87123 0.88138 0.88705 0.89977 0.91206 0.91831 0.92317 0.93036 0.93421 0.94179 0.94644 0.95401 0.96177 0.97821 0.98454 0.99413 0.99878 1.00399 1.01671 1.02763 1.02935 1.03438 1.03652 1.04808 1.05502 1.06007 1.06802 1.07479 1.08998 1.09471 1.09530 1.10877 1.12149 1.12163 1.12633 1.14776 1.15117 1.16432 1.16744 1.20090 1.20602 1.21351 1.22799 1.24584 1.26694 1.27780 1.29468 1.30478 1.31502 1.31906 1.33998 1.34610 1.35039 1.35888 1.36488 1.37587 1.38294 1.38659 1.39300 1.40270 1.41297 1.42560 1.43484 1.45004 1.45175 1.46841 1.47396 1.47989 1.48478 1.49286 1.49643 1.51188 1.51213 1.52824 1.53491 1.53835 1.54279 1.54769 1.55519 1.56271 1.56616 1.57241 1.57721 1.57949 1.58037 1.58779 1.58957 1.60229 1.60370 1.60857 1.61508 1.61876 1.62697 1.63523 1.65731 1.66133 1.66237 1.66426 1.67028 1.67406 1.68004 1.69413 1.70095 1.70993 1.71477 1.72465 1.74137 1.74613 1.75801 1.75963 1.76255 1.76830 1.77484 1.78833 1.79368 1.80062 1.80884 1.81134 1.81323 1.83801 1.84162 1.85430 1.86048 1.86439 1.87486 1.88529 1.89843 1.90391 1.91179 1.91808 1.93120 1.93478 1.94306 1.94370 1.95731 1.96204 1.96876 1.97485 1.98450 1.99392 2.00315 2.01071 2.02197 2.02766 2.04884 2.05549 2.06460 2.06484 2.07186 2.08399 2.09382 2.11389 2.11742 2.12784 2.13239 2.14615 2.15128 2.16673 2.17216 2.18065 2.18925 2.19976 2.20305 2.22403 2.22737 2.24758 2.26602 2.26965 2.29922 2.31628 2.31839 2.32587 2.36822 2.37201 2.37775 2.38778 2.39321 2.41094 2.42035 2.42570 2.43126 2.43633 2.45213 2.46748 2.46972 2.49473 2.50175 2.50858 2.52632 2.53542 2.54004 2.54585 2.55507 2.56570 2.57694 2.58496 2.59350 2.59944 2.60943 2.61050 2.62184 2.63914 2.64316 2.65689 2.66859 2.67907 2.68483 2.69040 2.69852 2.70884 2.71717 2.72807 2.73367 2.73734 2.75333 2.75875 2.76893 2.77162 2.78061 2.79589 2.80030 2.80819 2.82137 2.83140 2.83790 2.83963 2.84336 2.85498 2.86777 2.87574 2.87888 2.89194 2.90821 2.91708 2.92367 2.93294 2.93748 2.94303 2.96051 2.97237 2.98434 3.00058 3.01603 3.02445 3.02627 3.03438 3.04487 3.04813 3.07919 3.09234 3.10844 3.12335 3.14161 3.15567 3.17098 3.19313 3.20071 3.21302 3.21776 3.22669 3.25274 3.26421 3.27247 3.28390 3.34603 3.36551 3.39295 3.40039 3.41564 3.41937 3.44188 3.45882 3.48486 3.56510 3.59049 3.60215 3.61499 3.64426 3.66334 3.67808 3.73594 3.76994 3.77539 3.78651 3.79552 3.80277 3.81847 3.82018 3.83276 3.84920 3.87331 3.88517 3.92761 3.98576 4.03793 4.05011 4.05577 4.07623 4.12388 4.12809 4.18722 4.20513 4.23252 4.24531 4.30947 4.33579 4.37719 4.40354 4.84945 4.85908 4.88177 4.93695 5.15168 5.15910 5.18115 5.28225 5.43862 5.47614 5.66026 5.84287 5.88350 23.61367 23.64026 23.81473 23.88189 23.90356 23.93257 23.93367 23.93826 23.95755 23.97731 23.98899 23.99448 24.02773 24.08760 24.09711 24.09854 24.11897 24.19301 24.20100 35.61561 49.95786 49.99981 50.07641 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.038784 -0.123365 -0.257193 -0.166798 0.598318 0.376445 -0.345577 -0.269890 -0.233108 -0.035867 -1.060730 -0.328421 0.672083 -0.310336 -0.386624 -0.102806 0.693001 -0.191201 -0.394754 -0.504359 -0.583025 -0.222535 -0.273744 0.138337 0.135789 0.183722 0.109519 0.134947 0.126879 0.126694 0.154496 0.110976 0.112876 0.134519 0.150866 0.151096 0.280127 0.134732 0.164855 0.175964 0.154730 0.161111 0.143553 0.144454 0.186312 0.172714 -0.00000 2.7358 0.2116 -2.5653 3.7563 -127.6221 -132.4341 -136.9339 -2.1609 -4.0040 -7.3094 4.7080 -0.1041 -4.6039 -2.1609 -4.0040 -7.3094 51.8655 28.2295 -25.7875 -0.4323 4.6556 -9.8951 23.1473 -4.6764 -9.5977 -16.5141 -5038.6721 -2603.0823 -1577.8597 61.1655 -29.2328 34.1264 -93.3072 -41.5229 -40.9544 -1393.7693 -1107.5486 -696.3615 33.2032 -8.8779 -36.4406 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ08 APULGAR 2022-05-07T00:00:00.000 0 Wavefunction mandestrobin CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1018.6299978 RMSD=4.189e-09 Dipole=1.0813323,0.0084028,-1.0073266 Quadrupole=3.3030565,0.0402309,-3.3432874,-1.831872,-3.2752784,-5.2758446 PG=C01 [X(C19H23N1O3)] 0 -1.166850333 -1.2734557132 -1.2885083415 0 2.8020988822 0.4926782551 -1.5827007813 0 1.3387263947 1.9505034303 1.3187221707 0 1.3297809684 2.5315980356 -0.8791598093 0 2.1014254445 -0.7262524843 0.4420626507 0 0.9692785697 -1.3927644096 -0.0602100058 0 2.6195473872 0.5668642796 -0.1686784855 0 0.2110721952 -0.9010202043 -1.28305882 0 2.7630828866 -1.2478364364 1.5559664723 0 0.5350984996 -2.5609548187 0.5700463563 0 -2.0535899601 -0.5205319529 -0.5517925084 0 1.692552898 1.7557242391 0.1642640591 0 -3.4101004416 -0.7307534262 -0.8497106087 0 2.3196871346 -2.4094915023 2.1810733027 0 1.1988441433 -3.0682689128 1.6834027072 0 -1.6636107105 0.3942572444 0.426558554 0 -2.6156339606 1.1468555945 1.1232345672 0 -4.345536206 0.025494499 -0.1452329993 0 -3.9644449375 0.9569790625 0.8209922433 0 -3.8087169137 -1.7307381276 -1.902855428 0 -2.175354264 2.1108015553 2.1998283448 0 3.8463225513 -0.3847537425 -1.9882507365 0 0.3802162984 3.6243007037 -0.7224440851 0 3.5790848253 0.8118580748 0.3077191511 0 0.2971355413 0.1781458072 -1.4076609224 0 0.625702566 -1.3634127482 -2.181953476 0 3.6294008515 -0.7252916631 1.9473383767 0 -0.3479403384 -3.0587330373 0.1880437129 0 2.843015434 -2.7924006853 3.0496314787 0 0.8386902163 -3.9725940022 2.1608418102 0 -0.6230495971 0.5198874033 0.6866607733 0 -5.3993872826 -0.1135621327 -0.3661411433 0 -4.7217812924 1.5314609391 1.3443831433 0 -4.8934544972 -1.7573407796 -2.0245564206 0 -3.4655858063 -2.7370476932 -1.6437154241 0 -3.3557646962 -1.4878757536 -2.8687159332 0 1.6549716581 2.2574572068 -1.7942929909 0 -2.7494282027 3.0409707647 2.155428589 0 -2.3355866354 1.6782831108 3.1934726443 0 -1.1133889474 2.3486763287 2.1117755259 0 3.6443113494 -1.4156722732 -1.6766915268 0 3.8924333386 -0.3356718731 -3.0760020366 0 4.8107634166 -0.0685242608 -1.5696824775 0 0.4483949053 4.2833825939 -1.588032329 0 -0.6432740726 3.2470426083 -0.633177793 0 0.6173864934 4.1872138289 0.1808146434 Gaussian 16 7-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C19H23NO3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2081999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;1;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1668,-1.2735,-1.2885;2.8021,.4927,-1.5827;1.3387,1.9505,1.3187;1.3298,2.5316,-.8792;2.1014,-.7263,.4421;.9693,-1.3928,-.0602;2.6195,.5669,-.1687;.2111,-.901,-1.2831;2.7631,-1.2478,1.556;.5351,-2.561,.57;-2.0536,-.5205,-.5518;1.6926,1.7557,.1643;-3.4101,-.7308,-.8497;2.3197,-2.4095,2.1811;1.1988,-3.0683,1.6834;-1.6636,.3943,.4266;-2.6156,1.1469,1.1232;-4.3455,.0255,-.1452;-3.9644,.957,.821;-3.8087,-1.7307,-1.9029;-2.1754,2.1108,2.1998;3.8463,-.3848,-1.9883;.3802,3.6243,-.7224;3.5791,.8119,.3077;.2971,.1781,-1.4077;.6257,-1.3634,-2.182;3.6294,-.7253,1.9473;-.3479,-3.0587,.188;2.843,-2.7924,3.0496;.8387,-3.9726,2.1608;-.623,.5199,.6867;-5.3994,-.1136,-.3661;-4.7218,1.5315,1.3444;-4.8935,-1.7573,-2.0246;-3.4656,-2.737,-1.6437;-3.3558,-1.4879,-2.8687;1.655,2.2575,-1.7943;-2.7494,3.041,2.1554;-2.3356,1.6783,3.1935;-1.1134,2.3487,2.1118;3.6443,-1.4157,-1.6767;3.8924,-.3357,-3.076;4.8108,-.0685,-1.5697;.4484,4.2834,-1.588;-.6433,3.247,-.6332;.6174,4.1872,.1808; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/mandestrobin/gas/CO #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 mandestrobin CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 667 A 644 A 644 1012 667 84 84 2009.4269066637 46 46 46 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 -0.0529989675 0.000000 4.354117 0.000000 4.844531 3.561596 0.000000 4.569373 2.611491 2.273419 0.000000 3.738440 2.465036 2.918093 3.599257 0.000000 2.466982 3.038438 3.635297 4.025079 1.406511 0.000000 4.356329 1.427686 2.401525 2.455292 1.521054 2.564234 0.000000 1.427378 2.957296 4.021449 3.632838 2.565156 1.520542 3.032702 0.000000 4.851399 3.589171 3.509196 4.718932 1.396647 2.418835 2.507617 3.833159 0.000000 2.829931 4.370159 4.643230 5.354046 2.415759 1.396569 3.830652 2.508859 2.767713 0.000000 1.376936 5.066269 4.594851 4.568355 4.277175 3.184364 4.813255 2.410024 5.307726 3.481832 0.000000 4.411651 2.424513 1.223072 1.349932 2.530723 3.238286 1.543877 3.368652 3.479116 4.487547 4.441584 0.000000 2.349306 6.373812 5.868781 5.754153 5.660885 4.498948 6.205181 3.650982 6.645513 4.574925 1.404660 5.766089 0.000000 5.048219 4.777165 4.551427 5.895702 2.430039 2.807256 3.803938 4.326887 1.391690 2.408964 5.492019 4.670101 6.695840 0.000000 4.201205 5.090992 5.033948 6.159739 2.800111 2.429033 4.320046 3.804281 2.403551 1.391937 4.697381 5.081579 5.755259 1.392104 0.000000 2.443254 4.897895 3.497411 3.903014 3.928267 3.219083 4.327764 2.848679 4.854652 3.686216 1.395025 3.631284 2.438183 5.177450 4.665018 0.000000 3.711251 6.091130 4.039930 4.636097 5.120857 4.549924 5.423334 4.239612 5.903592 4.897039 2.429360 4.455426 2.837095 6.174465 5.712382 1.399325 0.000000 3.619170 7.305701 6.177351 6.247274 6.517158 5.501449 6.986131 4.787041 7.419428 5.569734 2.390911 6.288720 1.394001 7.467668 6.607226 2.766886 2.420542 0.000000 4.153477 7.195793 5.418344 5.779167 6.306476 5.535290 6.669377 5.031315 7.117656 5.717056 2.778299 5.750731 2.438644 7.257635 6.603478 2.401265 1.395240 1.395165 0.000000 2.750634 6.982046 7.101146 6.754230 6.437190 5.132135 7.043361 4.151058 7.442123 5.066876 2.523973 6.833182 1.505981 7.395709 6.302849 3.813562 4.342950 2.542000 3.829807 0.000000 4.963746 6.457623 3.626404 4.684358 5.424893 5.222209 5.566386 5.186194 6.006927 5.641636 3.809220 4.385237 4.347266 6.374857 6.202796 2.520494 1.510660 3.815430 2.536403 5.852975 0.000000 5.139196 1.422941 4.762093 4.008512 3.011264 3.607050 2.391944 3.738833 3.805233 4.716454 6.073781 3.722054 7.353344 4.879902 5.262265 6.066096 7.333761 8.406638 8.408340 7.772940 7.747799 0.000000 5.167384 4.051249 2.808327 1.456102 4.821405 5.094751 3.830036 4.563050 5.882765 6.320752 4.809592 2.449501 5.774876 6.971270 7.158822 3.991318 4.303415 5.968024 5.326620 6.900505 4.166689 5.448732 0.000000 5.424055 2.068640 2.708846 3.070107 2.137126 3.436105 1.098949 4.099760 2.542896 4.550883 5.851585 2.114348 7.250380 3.933527 4.755359 5.260643 6.257142 7.976412 7.562364 8.119794 6.195232 2.602840 4.382217 0.000000 2.065091 2.530694 3.414576 2.623815 2.737677 2.176042 2.660785 1.089739 4.110646 3.386831 2.597416 2.628097 3.857591 4.864730 4.572413 2.693620 3.978449 4.813671 4.871811 4.554896 4.781458 3.640147 3.514599 3.757035 0.000000 2.004890 2.922478 4.872902 4.167026 3.077205 2.149582 3.428507 1.092583 4.307412 3.002635 3.247535 4.046223 4.296840 4.795818 4.263333 3.890333 5.266116 5.548920 5.955783 4.458352 6.254286 3.371600 5.202664 4.433141 1.756100 0.000000 5.811645 3.824795 3.578020 4.887195 2.144893 3.398826 2.677125 4.706519 1.084773 3.852441 6.211599 3.617482 7.574833 2.146278 3.386268 5.619798 6.571495 8.279019 7.859083 8.435669 6.465474 3.956246 6.050115 2.248046 4.814168 5.145916 0.000000 2.457241 5.066636 5.405158 5.933420 3.391811 2.138258 4.698743 2.670648 3.850847 1.083267 3.146278 5.229070 3.984124 3.392627 2.151449 3.702839 4.868675 5.060070 5.441110 4.255867 5.840446 5.429389 6.783962 5.515190 3.666031 3.072292 4.935515 0.000000 6.099645 5.679077 5.268213 6.787506 3.408569 3.891142 4.657480 5.410790 2.150140 3.395348 6.489098 5.507663 7.652236 1.083921 2.155454 6.111054 7.001828 8.356014 8.084936 8.360610 7.067361 5.673063 7.840152 4.588089 5.930692 5.859007 2.471111 4.294394 0.000000 4.817215 6.148800 6.003523 7.196339 3.884255 3.406706 5.404146 4.657137 3.390201 2.148377 5.257414 6.126095 6.133937 2.153381 1.084188 5.323405 6.262408 6.941102 7.011847 6.567948 6.789233 6.255671 8.138571 5.816770 5.500558 5.070805 4.287030 2.476927 2.490005 0.000000 2.722699 4.108818 2.508930 3.211280 3.005904 2.598377 3.353841 2.567982 3.917452 3.293402 2.159325 2.676230 3.419385 4.412961 4.145800 1.079909 2.134029 3.846216 3.372539 4.681814 2.688928 5.286664 3.553801 4.229276 2.312944 3.651732 4.606855 3.623648 5.344950 4.948968 0.000000 4.484471 8.313358 7.245779 7.248570 7.569067 6.503065 8.050173 5.739171 8.462092 6.487241 3.375567 7.353311 2.138230 8.446520 7.514491 3.852568 3.399438 1.085698 2.148116 2.739887 4.682561 9.390843 6.892198 9.051157 5.798295 6.415685 9.340525 5.873523 9.315626 7.758310 4.931841 0.000000 5.238054 8.139758 6.075032 6.524249 7.243452 6.550736 7.557441 6.095364 7.987018 6.706881 3.863341 6.525845 3.413527 8.112548 7.505082 3.389401 2.152367 2.151384 1.085139 4.692567 2.748038 9.390992 5.889154 8.396242 5.881729 7.029291 8.671720 6.444958 8.878615 7.866389 4.272643 2.468024 0.000000 3.829294 8.029904 7.985343 7.644317 7.488371 6.193804 8.080310 5.228699 8.467721 6.070169 3.429805 7.778692 2.152785 8.375084 7.251455 4.590123 4.850919 2.647749 4.040760 1.091867 6.340033 8.846978 7.646513 9.155556 5.573948 5.535436 9.459394 5.220241 9.309764 7.435213 5.547326 2.389209 4.711204 0.000000 2.748174 7.051151 7.336933 7.165104 6.275777 4.897204 7.079577 4.125395 7.159052 4.575721 2.845869 7.075322 2.158411 6.943031 5.739018 4.163919 4.843876 3.263649 4.468722 1.094327 6.319744 7.688693 7.490373 8.125898 4.765726 4.349162 8.202540 3.630225 7.863143 5.876055 4.911038 3.500637 5.359751 1.773041 0.000000 2.708206 6.595128 7.169054 6.486050 6.428238 5.157785 6.871427 3.947282 7.554848 5.302396 2.828347 6.723498 2.156981 7.652483 6.630527 4.155074 4.839966 3.269143 4.467858 1.094091 6.327242 7.339084 6.685685 7.966847 4.272469 4.042180 8.518712 4.567097 8.669112 7.004551 4.913201 3.511127 5.360280 1.774741 1.753031 0.000000 4.548169 2.115447 3.144057 1.009144 3.755414 4.098943 2.535968 3.510297 4.973855 5.482820 4.797339 2.022151 5.956223 6.166506 6.376973 4.406437 5.289941 6.611138 6.333151 6.765307 5.535875 3.438156 2.154559 3.195375 2.513312 3.784227 5.176385 6.016909 7.097613 7.424483 3.789942 7.577950 7.144322 7.684628 7.154569 6.347392 0.000000 5.742781 7.161484 4.313027 5.109612 6.376392 6.196438 6.352053 6.010578 7.010064 6.684544 4.527421 5.034659 4.867572 7.443395 7.289340 3.342616 2.161249 4.115058 2.756811 6.353028 1.093959 8.509383 4.291515 6.959386 5.492989 7.042939 7.410634 6.844277 8.130390 7.878116 3.610350 4.830287 2.612775 6.715126 6.952113 6.791180 5.967657 0.000000 5.492437 7.114303 4.133929 5.545214 5.747967 5.562366 6.090375 5.760001 6.102461 5.752768 4.352163 5.040636 4.827563 6.277454 6.107558 3.123474 2.155627 4.233032 2.966837 6.305878 1.095480 8.326006 5.147521 6.637892 5.509271 6.849551 6.550656 5.951694 6.842925 6.563137 3.249426 5.026772 3.022352 6.750854 6.646084 6.914872 6.413876 1.762305 0.000000 4.968363 5.694289 2.607747 3.866295 4.751648 4.801396 4.723361 4.882584 5.317035 5.403602 4.026280 3.466656 4.850585 5.867791 5.905355 2.638646 2.162944 4.575810 3.425122 6.326427 1.091837 6.991466 3.448315 5.256971 4.368892 5.936342 5.654235 5.790227 6.554646 6.616002 2.369779 5.529238 3.778522 6.946763 6.745453 6.674779 4.788477 1.777020 1.764444 0.000000 4.828891 2.088051 5.061557 4.644787 2.710151 3.125594 2.693454 3.493844 3.354819 4.003337 5.876458 4.154062 7.135667 4.198173 4.472317 5.989453 7.320727 8.261960 8.352309 7.463112 7.831471 1.095751 6.079986 2.983962 3.717018 3.061049 3.689233 4.702655 4.987543 5.397779 5.248066 9.230467 9.370378 8.551678 7.231719 7.101211 4.178897 8.684856 8.309647 7.152518 0.000000 5.447102 2.026066 5.573295 4.428831 3.966994 4.330968 3.299597 4.133604 4.854133 5.432978 6.462275 4.439903 7.644571 5.866097 6.113464 6.608355 7.885836 8.751228 8.864990 7.913924 8.404622 1.089834 5.792779 3.586723 3.996691 3.539365 5.045289 6.004151 6.682827 7.069447 5.939630 9.681457 9.860562 8.962059 7.871372 7.342133 3.656957 9.104060 9.063695 7.692660 1.784947 0.000000 6.104325 2.085630 4.947160 4.399397 3.438057 4.334642 2.677304 4.683200 3.918348 5.391842 6.954118 4.007205 8.278859 5.074816 5.712004 6.790925 7.992517 9.266915 9.152664 8.784612 8.231920 1.097883 5.829624 2.411792 4.523266 4.423386 3.767811 6.216363 5.712232 6.703427 5.913006 10.280940 10.095600 9.860571 8.696232 8.390127 3.926788 8.983424 8.764092 7.381841 1.785180 1.784292 0.000000 5.794582 4.461994 3.832002 2.085208 5.652454 5.901204 4.532215 5.198785 6.770295 7.177031 5.514646 3.317760 6.369825 7.905849 8.081599 4.862555 5.155293 6.572142 6.028392 7.375077 5.094316 5.787710 1.090083 5.044460 4.111980 5.680711 6.906842 7.595739 8.792545 9.075656 4.526159 7.417729 6.550027 8.075658 8.037959 7.029879 2.367012 5.077712 6.115545 4.457672 6.534598 5.950724 6.161955 0.000000 4.597662 4.512063 3.069080 2.113129 4.947382 4.945344 4.247955 4.284703 6.049757 6.047243 4.023709 2.883753 4.850266 6.978218 6.974461 3.209753 3.374311 4.931856 4.288260 6.034104 3.415295 5.931496 1.094452 4.964245 3.301866 5.026461 6.379205 6.365880 7.886201 7.882000 3.029812 5.829716 4.846461 6.711469 6.692979 5.897007 2.758514 3.500668 4.468577 2.926233 6.419752 6.275020 6.451089 1.782551 0.000000 5.929698 4.640318 2.611137 2.090960 5.139336 5.596256 4.151834 5.310192 6.002902 6.759886 5.462023 2.658646 6.439646 7.100379 7.432220 4.432816 4.536998 6.485123 5.642466 7.678166 4.023345 6.002813 1.090411 4.492303 4.324169 6.032595 6.027068 7.309970 7.867563 8.399521 3.904337 7.416023 6.075659 8.400640 8.242874 7.569162 2.949846 4.067974 4.908247 3.178744 6.633622 6.464463 6.225750 1.779502 1.770811 0.000000 C19H23NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2081999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;1;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0773,-1.3353,-1.2909;2.7755,.6729,-1.5771;1.2327,2.0134,1.3397;1.1829,2.6117,-.853;2.1556,-.604,.4383;1.0651,-1.3342,-.0677;2.5921,.7236,-.1621;.2753,-.8793,-1.2848;2.8506,-1.0937,1.5463;.7047,-2.5322,.5531;-2.0067,-.6444,-.5459;1.595,1.8506,.183;-3.3485,-.9347,-.8431;2.4806,-2.2857,2.1621;1.4009,-3.0075,1.6608;-1.671,.2841,.4397;-2.6656,.971,1.1447;-4.3267,-.2432,-.1303;-4.001,.7015,.8433;-3.6877,-1.948,-1.9042;-2.2825,1.9507,2.2288;3.8704,-.1355,-1.9923;.1686,3.6429,-.6849;3.536,1.0227,.3146;.2949,.2042,-1.4001;.7152,-1.3077,-2.1884;3.6842,-.5226,1.9406;-.1471,-3.0798,.1685;3.0284,-2.6433,3.0263;1.0979,-3.9363,2.131;-.6394,.4709,.6989;-5.3706,-.4445,-.3504;-4.7908,1.2241,1.3732;-4.7691,-2.0399,-2.0241;-3.283,-2.9337,-1.6545;-3.2528,-1.6696,-2.8688;1.522,2.3659,-1.7711;-2.9125,2.8444,2.1937;-2.4136,1.5007,3.219;-1.2373,2.2539,2.1409;3.7326,-1.1795,-1.6893;3.9108,-.0743,-3.0796;4.8147,.2356,-1.5728;.1943,4.3124,-1.5448;-.8296,3.203,-.597;.3731,4.2115,.2228; 0.3422727 0.2082734 0.1774966 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= 644 RedAO= T EigKep= 1.12D-06 NBF= 644 NBsUse= 640 1.00D-06 EigRej= 7.85D-07 NBFU= 640 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= 667 667 667 667 667 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1018.62999775725 -1018.62999776 1 1.014256384203e+03 -6.391923524562e+03 2.349663234906e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245819488 LenY= 4245373932 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.4550 278.31 0.0022 0.000 84 85 0.68497 84 86 0.15552 -1018.46628127 2 Singlet-A 4.5565 272.10 0.0015 0.000 84 85 -0.15591 84 86 0.68494 3 Singlet-A 4.9823 248.85 0.0197 0.000 83 85 0.18249 83 88 -0.10608 83 89 -0.13966 83 90 -0.26610 84 87 0.20338 84 88 0.46089 84 89 -0.27466 84 91 0.10804 4 Singlet-A 5.0714 244.48 0.0059 0.000 81 85 -0.14251 82 86 0.18395 83 85 0.60633 84 87 -0.17456 84 88 -0.11240 5 Singlet-A 5.1092 242.67 0.0081 0.000 83 85 0.11429 84 87 0.59845 84 88 -0.10854 84 89 0.23371 84 92 0.15549 6 Singlet-A 5.1556 240.48 0.0009 0.000 81 85 0.23878 81 86 0.10923 82 85 0.13359 82 86 -0.19834 83 85 0.16996 83 86 0.57538 7 Singlet-A 5.2359 236.79 0.0011 0.000 81 85 -0.30239 81 86 -0.12629 82 85 -0.21808 82 86 0.33826 83 85 -0.21960 83 86 0.39467 8 Singlet-A 5.3111 233.44 0.0029 0.000 84 87 -0.19420 84 88 0.34997 84 89 0.50743 84 90 -0.14066 84 91 0.14469 84 92 0.15557 9 Singlet-A 5.4479 227.58 0.0131 0.000 84 87 -0.12562 84 88 -0.17010 84 89 -0.16713 84 91 0.17637 84 92 0.57005 84 93 0.15896 84 94 0.14404 10 Singlet-A 5.4868 225.97 0.0123 0.000 79 85 -0.17107 79 86 0.20607 79 89 -0.13036 79 91 -0.11021 79 93 0.11231 80 85 -0.25663 80 86 0.28097 80 89 -0.14419 80 91 -0.11966 80 93 0.12282 81 85 0.20518 81 86 -0.13368 82 85 -0.16994 84 91 -0.12406 PT47895.800S Sat May 7 09:07:39 2022 -19.15362 -19.14811 -19.09459 -14.34774 -10.27981 -10.25096 -10.23151 -10.23073 -10.22234 -10.20753 -10.19371 -10.19259 -10.18255 -10.18078 -10.17987 -10.17731 -10.17133 -10.16868 -10.16297 -10.15745 -10.15654 -10.15462 -10.15027 -1.06815 -1.06276 -1.04446 -0.93304 -0.87243 -0.85013 -0.79422 -0.78680 -0.77050 -0.74574 -0.73588 -0.71030 -0.70904 -0.69570 -0.66757 -0.64465 -0.61900 -0.60496 -0.59170 -0.58424 -0.56720 -0.54382 -0.52688 -0.52075 -0.50477 -0.49079 -0.48829 -0.47081 -0.46620 -0.46308 -0.45844 -0.45411 -0.44598 -0.44325 -0.43967 -0.42413 -0.41706 -0.41403 -0.41133 -0.40564 -0.40282 -0.39380 -0.38861 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0.31083 0.31689 0.31818 0.32427 0.32666 0.33197 0.33494 0.33672 0.34123 0.34225 0.35286 0.35879 0.36097 0.36504 0.36998 0.37494 0.37903 0.38767 0.38799 0.38999 0.40050 0.40534 0.40873 0.41190 0.41824 0.42409 0.42584 0.43851 0.44359 0.44970 0.45888 0.46215 0.46754 0.47888 0.48069 0.48671 0.48998 0.49678 0.50611 0.51737 0.51805 0.52755 0.53841 0.53892 0.54519 0.55062 0.55311 0.56376 0.57133 0.57380 0.57879 0.58065 0.58152 0.58736 0.58927 0.59554 0.60128 0.60778 0.60963 0.61812 0.62870 0.63186 0.63334 0.64119 0.64733 0.65055 0.65628 0.66116 0.66190 0.66420 0.67220 0.67690 0.68085 0.68245 0.68679 0.69361 0.69731 0.70121 0.70557 0.70875 0.71331 0.71784 0.71983 0.72537 0.72803 0.73612 0.73994 0.74199 0.74361 0.74443 0.74736 0.75208 0.75670 0.75981 0.77580 0.78456 0.79128 0.79594 0.79918 0.80402 0.81023 0.81132 0.82704 0.83521 0.84030 0.85171 0.86319 0.86656 0.87123 0.88138 0.88705 0.89977 0.91206 0.91831 0.92317 0.93036 0.93421 0.94179 0.94644 0.95401 0.96177 0.97821 0.98454 0.99413 0.99878 1.00399 1.01671 1.02763 1.02935 1.03438 1.03652 1.04808 1.05502 1.06007 1.06802 1.07479 1.08998 1.09471 1.09530 1.10877 1.12149 1.12163 1.12633 1.14776 1.15117 1.16432 1.16744 1.20090 1.20602 1.21351 1.22799 1.24584 1.26694 1.27780 1.29468 1.30478 1.31502 1.31906 1.33998 1.34610 1.35039 1.35888 1.36488 1.37587 1.38294 1.38659 1.39300 1.40270 1.41297 1.42560 1.43484 1.45004 1.45175 1.46841 1.47396 1.47989 1.48478 1.49286 1.49643 1.51188 1.51213 1.52824 1.53491 1.53835 1.54279 1.54769 1.55519 1.56271 1.56616 1.57241 1.57721 1.57949 1.58037 1.58779 1.58957 1.60229 1.60370 1.60857 1.61508 1.61876 1.62697 1.63523 1.65731 1.66133 1.66237 1.66426 1.67028 1.67406 1.68004 1.69413 1.70095 1.70993 1.71477 1.72465 1.74137 1.74613 1.75801 1.75963 1.76255 1.76830 1.77484 1.78833 1.79368 1.80062 1.80884 1.81134 1.81323 1.83801 1.84162 1.85430 1.86048 1.86439 1.87486 1.88529 1.89843 1.90391 1.91179 1.91808 1.93120 1.93478 1.94306 1.94370 1.95731 1.96204 1.96876 1.97485 1.98450 1.99392 2.00315 2.01071 2.02197 2.02766 2.04884 2.05549 2.06460 2.06484 2.07186 2.08399 2.09382 2.11389 2.11742 2.12784 2.13239 2.14615 2.15128 2.16673 2.17216 2.18065 2.18925 2.19976 2.20305 2.22403 2.22737 2.24758 2.26602 2.26965 2.29922 2.31628 2.31839 2.32587 2.36822 2.37201 2.37775 2.38778 2.39321 2.41094 2.42035 2.42570 2.43126 2.43633 2.45213 2.46748 2.46972 2.49473 2.50175 2.50858 2.52632 2.53542 2.54004 2.54585 2.55507 2.56570 2.57694 2.58496 2.59350 2.59944 2.60943 2.61050 2.62184 2.63914 2.64316 2.65689 2.66859 2.67907 2.68483 2.69040 2.69852 2.70884 2.71717 2.72807 2.73367 2.73734 2.75333 2.75875 2.76893 2.77162 2.78061 2.79589 2.80030 2.80819 2.82137 2.83140 2.83790 2.83963 2.84336 2.85498 2.86777 2.87574 2.87888 2.89194 2.90821 2.91708 2.92367 2.93294 2.93748 2.94303 2.96051 2.97237 2.98434 3.00058 3.01603 3.02445 3.02627 3.03438 3.04487 3.04813 3.07919 3.09234 3.10844 3.12335 3.14161 3.15567 3.17098 3.19313 3.20071 3.21302 3.21776 3.22669 3.25274 3.26421 3.27247 3.28390 3.34603 3.36551 3.39295 3.40039 3.41564 3.41937 3.44188 3.45882 3.48486 3.56510 3.59049 3.60215 3.61499 3.64426 3.66334 3.67808 3.73594 3.76994 3.77539 3.78651 3.79552 3.80277 3.81847 3.82018 3.83276 3.84920 3.87331 3.88517 3.92761 3.98576 4.03793 4.05011 4.05577 4.07623 4.12388 4.12809 4.18722 4.20513 4.23252 4.24531 4.30947 4.33579 4.37719 4.40354 4.84945 4.85908 4.88177 4.93695 5.15168 5.15910 5.18115 5.28225 5.43862 5.47614 5.66026 5.84287 5.88350 23.61367 23.64026 23.81473 23.88189 23.90356 23.93257 23.93367 23.93826 23.95755 23.97731 23.98899 23.99448 24.02773 24.08760 24.09711 24.09854 24.11897 24.19301 24.20100 35.61561 49.95786 49.99981 50.07641 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.038784 -0.123365 -0.257193 -0.166798 0.598318 0.376445 -0.345577 -0.269890 -0.233108 -0.035867 -1.060730 -0.328421 0.672083 -0.310336 -0.386624 -0.102806 0.693001 -0.191201 -0.394754 -0.504359 -0.583025 -0.222535 -0.273744 0.138337 0.135789 0.183722 0.109519 0.134947 0.126879 0.126694 0.154496 0.110976 0.112876 0.134519 0.150866 0.151096 0.280127 0.134732 0.164855 0.175964 0.154730 0.161111 0.143553 0.144454 0.186312 0.172714 -0.00000 2.7358 0.2116 -2.5653 3.7563 -127.6221 -132.4341 -136.9339 -2.1609 -4.0040 -7.3094 4.7080 -0.1041 -4.6039 -2.1609 -4.0040 -7.3094 51.8655 28.2295 -25.7875 -0.4323 4.6556 -9.8951 23.1473 -4.6764 -9.5977 -16.5141 -5038.6721 -2603.0823 -1577.8597 61.1655 -29.2328 34.1264 -93.3072 -41.5229 -40.9544 -1393.7693 -1107.5486 -696.3615 33.2032 -8.8779 -36.4406 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ08 APULGAR 2022-05-07T00:00:00.000 0 Electronic spectrum mandestrobin CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1018.6299978 RMSD=2.742e-09 PG=C01 [X(C19H23N1O3)] 0 -1.166850333 -1.2734557132 -1.2885083415 0 2.8020988822 0.4926782551 -1.5827007813 0 1.3387263947 1.9505034303 1.3187221707 0 1.3297809684 2.5315980356 -0.8791598093 0 2.1014254445 -0.7262524843 0.4420626507 0 0.9692785697 -1.3927644096 -0.0602100058 0 2.6195473872 0.5668642796 -0.1686784855 0 0.2110721952 -0.9010202043 -1.28305882 0 2.7630828866 -1.2478364364 1.5559664723 0 0.5350984996 -2.5609548187 0.5700463563 0 -2.0535899601 -0.5205319529 -0.5517925084 0 1.692552898 1.7557242391 0.1642640591 0 -3.4101004416 -0.7307534262 -0.8497106087 0 2.3196871346 -2.4094915023 2.1810733027 0 1.1988441433 -3.0682689128 1.6834027072 0 -1.6636107105 0.3942572444 0.426558554 0 -2.6156339606 1.1468555945 1.1232345672 0 -4.345536206 0.025494499 -0.1452329993 0 -3.9644449375 0.9569790625 0.8209922433 0 -3.8087169137 -1.7307381276 -1.902855428 0 -2.175354264 2.1108015553 2.1998283448 0 3.8463225513 -0.3847537425 -1.9882507365 0 0.3802162984 3.6243007037 -0.7224440851 0 3.5790848253 0.8118580748 0.3077191511 0 0.2971355413 0.1781458072 -1.4076609224 0 0.625702566 -1.3634127482 -2.181953476 0 3.6294008515 -0.7252916631 1.9473383767 0 -0.3479403384 -3.0587330373 0.1880437129 0 2.843015434 -2.7924006853 3.0496314787 0 0.8386902163 -3.9725940022 2.1608418102 0 -0.6230495971 0.5198874033 0.6866607733 0 -5.3993872826 -0.1135621327 -0.3661411433 0 -4.7217812924 1.5314609391 1.3443831433 0 -4.8934544972 -1.7573407796 -2.0245564206 0 -3.4655858063 -2.7370476932 -1.6437154241 0 -3.3557646962 -1.4878757536 -2.8687159332 0 1.6549716581 2.2574572068 -1.7942929909 0 -2.7494282027 3.0409707647 2.155428589 0 -2.3355866354 1.6782831108 3.1934726443 0 -1.1133889474 2.3486763287 2.1117755259 0 3.6443113494 -1.4156722732 -1.6766915268 0 3.8924333386 -0.3356718731 -3.0760020366 0 4.8107634166 -0.0685242608 -1.5696824775 0 0.4483949053 4.2833825939 -1.588032329 0 -0.6432740726 3.2470426083 -0.633177793 0 0.6173864934 4.1872138289 0.1808146434 Gaussian 16 7-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C19H23NO3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2081999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;1;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1668,-1.2735,-1.2885;2.8021,.4927,-1.5827;1.3387,1.9505,1.3187;1.3298,2.5316,-.8792;2.1014,-.7263,.4421;.9693,-1.3928,-.0602;2.6195,.5669,-.1687;.2111,-.901,-1.2831;2.7631,-1.2478,1.556;.5351,-2.561,.57;-2.0536,-.5205,-.5518;1.6926,1.7557,.1643;-3.4101,-.7308,-.8497;2.3197,-2.4095,2.1811;1.1988,-3.0683,1.6834;-1.6636,.3943,.4266;-2.6156,1.1469,1.1232;-4.3455,.0255,-.1452;-3.9644,.957,.821;-3.8087,-1.7307,-1.9029;-2.1754,2.1108,2.1998;3.8463,-.3848,-1.9883;.3802,3.6243,-.7224;3.5791,.8119,.3077;.2971,.1781,-1.4077;.6257,-1.3634,-2.182;3.6294,-.7253,1.9473;-.3479,-3.0587,.188;2.843,-2.7924,3.0496;.8387,-3.9726,2.1608;-.623,.5199,.6867;-5.3994,-.1136,-.3661;-4.7218,1.5315,1.3444;-4.8935,-1.7573,-2.0246;-3.4656,-2.737,-1.6437;-3.3558,-1.4879,-2.8687;1.655,2.2575,-1.7943;-2.7494,3.041,2.1554;-2.3356,1.6783,3.1935;-1.1134,2.3487,2.1118;3.6443,-1.4157,-1.6767;3.8924,-.3357,-3.076;4.8108,-.0685,-1.5697;.4484,4.2834,-1.588;-.6433,3.247,-.6332;.6174,4.1872,.1808; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/mandestrobin/gas/CO #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 mandestrobin CONF1 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1242 A 1104 A 1104 1587 1242 84 84 2009.4269066637 46 46 46 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 -0.0529989675 0.000000 4.354117 0.000000 4.844531 3.561596 0.000000 4.569373 2.611491 2.273419 0.000000 3.738440 2.465036 2.918093 3.599257 0.000000 2.466982 3.038438 3.635297 4.025079 1.406511 0.000000 4.356329 1.427686 2.401525 2.455292 1.521054 2.564234 0.000000 1.427378 2.957296 4.021449 3.632838 2.565156 1.520542 3.032702 0.000000 4.851399 3.589171 3.509196 4.718932 1.396647 2.418835 2.507617 3.833159 0.000000 2.829931 4.370159 4.643230 5.354046 2.415759 1.396569 3.830652 2.508859 2.767713 0.000000 1.376936 5.066269 4.594851 4.568355 4.277175 3.184364 4.813255 2.410024 5.307726 3.481832 0.000000 4.411651 2.424513 1.223072 1.349932 2.530723 3.238286 1.543877 3.368652 3.479116 4.487547 4.441584 0.000000 2.349306 6.373812 5.868781 5.754153 5.660885 4.498948 6.205181 3.650982 6.645513 4.574925 1.404660 5.766089 0.000000 5.048219 4.777165 4.551427 5.895702 2.430039 2.807256 3.803938 4.326887 1.391690 2.408964 5.492019 4.670101 6.695840 0.000000 4.201205 5.090992 5.033948 6.159739 2.800111 2.429033 4.320046 3.804281 2.403551 1.391937 4.697381 5.081579 5.755259 1.392104 0.000000 2.443254 4.897895 3.497411 3.903014 3.928267 3.219083 4.327764 2.848679 4.854652 3.686216 1.395025 3.631284 2.438183 5.177450 4.665018 0.000000 3.711251 6.091130 4.039930 4.636097 5.120857 4.549924 5.423334 4.239612 5.903592 4.897039 2.429360 4.455426 2.837095 6.174465 5.712382 1.399325 0.000000 3.619170 7.305701 6.177351 6.247274 6.517158 5.501449 6.986131 4.787041 7.419428 5.569734 2.390911 6.288720 1.394001 7.467668 6.607226 2.766886 2.420542 0.000000 4.153477 7.195793 5.418344 5.779167 6.306476 5.535290 6.669377 5.031315 7.117656 5.717056 2.778299 5.750731 2.438644 7.257635 6.603478 2.401265 1.395240 1.395165 0.000000 2.750634 6.982046 7.101146 6.754230 6.437190 5.132135 7.043361 4.151058 7.442123 5.066876 2.523973 6.833182 1.505981 7.395709 6.302849 3.813562 4.342950 2.542000 3.829807 0.000000 4.963746 6.457623 3.626404 4.684358 5.424893 5.222209 5.566386 5.186194 6.006927 5.641636 3.809220 4.385237 4.347266 6.374857 6.202796 2.520494 1.510660 3.815430 2.536403 5.852975 0.000000 5.139196 1.422941 4.762093 4.008512 3.011264 3.607050 2.391944 3.738833 3.805233 4.716454 6.073781 3.722054 7.353344 4.879902 5.262265 6.066096 7.333761 8.406638 8.408340 7.772940 7.747799 0.000000 5.167384 4.051249 2.808327 1.456102 4.821405 5.094751 3.830036 4.563050 5.882765 6.320752 4.809592 2.449501 5.774876 6.971270 7.158822 3.991318 4.303415 5.968024 5.326620 6.900505 4.166689 5.448732 0.000000 5.424055 2.068640 2.708846 3.070107 2.137126 3.436105 1.098949 4.099760 2.542896 4.550883 5.851585 2.114348 7.250380 3.933527 4.755359 5.260643 6.257142 7.976412 7.562364 8.119794 6.195232 2.602840 4.382217 0.000000 2.065091 2.530694 3.414576 2.623815 2.737677 2.176042 2.660785 1.089739 4.110646 3.386831 2.597416 2.628097 3.857591 4.864730 4.572413 2.693620 3.978449 4.813671 4.871811 4.554896 4.781458 3.640147 3.514599 3.757035 0.000000 2.004890 2.922478 4.872902 4.167026 3.077205 2.149582 3.428507 1.092583 4.307412 3.002635 3.247535 4.046223 4.296840 4.795818 4.263333 3.890333 5.266116 5.548920 5.955783 4.458352 6.254286 3.371600 5.202664 4.433141 1.756100 0.000000 5.811645 3.824795 3.578020 4.887195 2.144893 3.398826 2.677125 4.706519 1.084773 3.852441 6.211599 3.617482 7.574833 2.146278 3.386268 5.619798 6.571495 8.279019 7.859083 8.435669 6.465474 3.956246 6.050115 2.248046 4.814168 5.145916 0.000000 2.457241 5.066636 5.405158 5.933420 3.391811 2.138258 4.698743 2.670648 3.850847 1.083267 3.146278 5.229070 3.984124 3.392627 2.151449 3.702839 4.868675 5.060070 5.441110 4.255867 5.840446 5.429389 6.783962 5.515190 3.666031 3.072292 4.935515 0.000000 6.099645 5.679077 5.268213 6.787506 3.408569 3.891142 4.657480 5.410790 2.150140 3.395348 6.489098 5.507663 7.652236 1.083921 2.155454 6.111054 7.001828 8.356014 8.084936 8.360610 7.067361 5.673063 7.840152 4.588089 5.930692 5.859007 2.471111 4.294394 0.000000 4.817215 6.148800 6.003523 7.196339 3.884255 3.406706 5.404146 4.657137 3.390201 2.148377 5.257414 6.126095 6.133937 2.153381 1.084188 5.323405 6.262408 6.941102 7.011847 6.567948 6.789233 6.255671 8.138571 5.816770 5.500558 5.070805 4.287030 2.476927 2.490005 0.000000 2.722699 4.108818 2.508930 3.211280 3.005904 2.598377 3.353841 2.567982 3.917452 3.293402 2.159325 2.676230 3.419385 4.412961 4.145800 1.079909 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4.640318 2.611137 2.090960 5.139336 5.596256 4.151834 5.310192 6.002902 6.759886 5.462023 2.658646 6.439646 7.100379 7.432220 4.432816 4.536998 6.485123 5.642466 7.678166 4.023345 6.002813 1.090411 4.492303 4.324169 6.032595 6.027068 7.309970 7.867563 8.399521 3.904337 7.416023 6.075659 8.400640 8.242874 7.569162 2.949846 4.067974 4.908247 3.178744 6.633622 6.464463 6.225750 1.779502 1.770811 0.000000 C19H23NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2081999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;1;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0773,-1.3353,-1.2909;2.7755,.6729,-1.5771;1.2327,2.0134,1.3397;1.1829,2.6117,-.853;2.1556,-.604,.4383;1.0651,-1.3342,-.0677;2.5921,.7236,-.1621;.2753,-.8793,-1.2848;2.8506,-1.0937,1.5463;.7047,-2.5322,.5531;-2.0067,-.6444,-.5459;1.595,1.8506,.183;-3.3485,-.9347,-.8431;2.4806,-2.2857,2.1621;1.4009,-3.0075,1.6608;-1.671,.2841,.4397;-2.6656,.971,1.1447;-4.3267,-.2432,-.1303;-4.001,.7015,.8433;-3.6877,-1.948,-1.9042;-2.2825,1.9507,2.2288;3.8704,-.1355,-1.9923;.1686,3.6429,-.6849;3.536,1.0227,.3146;.2949,.2042,-1.4001;.7152,-1.3077,-2.1884;3.6842,-.5226,1.9406;-.1471,-3.0798,.1685;3.0284,-2.6433,3.0263;1.0979,-3.9363,2.131;-.6394,.4709,.6989;-5.3706,-.4445,-.3504;-4.7908,1.2241,1.3732;-4.7691,-2.0399,-2.0241;-3.283,-2.9337,-1.6545;-3.2528,-1.6696,-2.8688;1.522,2.3659,-1.7711;-2.9125,2.8444,2.1937;-2.4136,1.5007,3.219;-1.2373,2.2539,2.1409;3.7326,-1.1795,-1.6893;3.9108,-.0743,-3.0796;4.8147,.2356,-1.5728;.1943,4.3124,-1.5448;-.8296,3.203,-.597;.3731,4.2115,.2228; 0.3422727 0.2082734 0.1774966 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= 1104 RedAO= T EigKep= 1.00D-06 NBF= 1104 NBsUse= 1097 1.00D-06 EigRej= 9.65D-07 NBFU= 1097 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= 1236 1232 1236 1236 1236 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1018.63631314799 -1018.69952747297 -0.063214324971 -1018.69951696220 0.000010510769 -1018.69974941262 -0.000232450421 -1018.69979533061 -0.000045917993 -1018.69980194635 -0.000006615737 -1018.69980225021 -0.000000303867 -1018.69980230614 -0.000000055929 -1018.69980231137 -0.000000005224 -1018.69980231213 -0.000000000764 -1018.69980231188 0.000000000248 -1018.69980231 11 1.013962273990e+03 -6.391946957750e+03 2.349910973752e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243606336 LenY= 4242062530 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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2.55309 2.56009 2.57608 2.59215 2.59494 2.62307 2.63252 2.65464 2.65810 2.67434 2.69096 2.70885 2.71608 2.72276 2.72958 2.73895 2.75147 2.75571 2.76220 2.76417 2.77970 2.78370 2.79633 2.80375 2.80930 2.81149 2.82423 2.82565 2.83181 2.84074 2.84680 2.85971 2.86248 2.87196 2.88186 2.88871 2.89330 2.90608 2.90754 2.90915 2.92184 2.92482 2.93006 2.93363 2.94000 2.94309 2.94611 2.95424 2.95718 2.96598 2.97727 2.97940 2.98047 2.98202 2.99297 2.99835 3.01273 3.02168 3.02977 3.03826 3.04712 3.05381 3.06157 3.06533 3.07284 3.08718 3.09898 3.10045 3.10734 3.11392 3.12239 3.12407 3.13337 3.14530 3.15064 3.16290 3.17073 3.17820 3.18414 3.19605 3.20153 3.20688 3.21917 3.22545 3.22903 3.23334 3.24116 3.24589 3.25144 3.26372 3.26819 3.27751 3.28201 3.28474 3.28539 3.29335 3.29560 3.30376 3.30929 3.31385 3.31655 3.32074 3.33303 3.34043 3.34480 3.34922 3.36251 3.37030 3.37180 3.38229 3.38575 3.39152 3.39667 3.40992 3.41520 3.41925 3.43314 3.44045 3.45024 3.45785 3.46758 3.47817 3.48425 3.48940 3.50035 3.50698 3.51301 3.51745 3.51931 3.53196 3.53922 3.54404 3.55490 3.55947 3.56289 3.57062 3.57676 3.58563 3.59122 3.59254 3.60346 3.61287 3.61635 3.62044 3.63263 3.64138 3.65130 3.65716 3.67266 3.67860 3.69093 3.69458 3.70154 3.71059 3.71581 3.73380 3.73916 3.74773 3.76144 3.78426 3.78807 3.79585 3.80537 3.80745 3.81928 3.82760 3.83152 3.85077 3.85653 3.86336 3.86839 3.88725 3.90069 3.90426 3.91276 3.92042 3.92791 3.94805 3.95912 3.96458 3.98081 3.98747 3.99282 4.03042 4.04682 4.05554 4.06832 4.07890 4.11193 4.11254 4.12995 4.14547 4.15647 4.16719 4.17367 4.18232 4.19053 4.20079 4.21009 4.22175 4.22275 4.24266 4.24690 4.25219 4.25805 4.26942 4.27210 4.28859 4.28891 4.29885 4.30212 4.31480 4.31909 4.32160 4.33195 4.33510 4.33669 4.34411 4.34904 4.35332 4.35966 4.36260 4.36828 4.37886 4.38375 4.38538 4.39480 4.39968 4.40495 4.40850 4.41292 4.42969 4.43521 4.44041 4.44659 4.45798 4.46428 4.47206 4.48146 4.48356 4.49084 4.50316 4.50973 4.51478 4.52675 4.54074 4.54191 4.55175 4.55579 4.57311 4.58425 4.58719 4.59283 4.60255 4.60901 4.62758 4.63218 4.64575 4.65876 4.67377 4.67988 4.68283 4.69376 4.70453 4.71464 4.73674 4.74367 4.76172 4.76729 4.77870 4.78010 4.80448 4.82425 4.83133 4.84126 4.85707 4.86496 4.87472 4.89821 4.92157 4.93794 4.94676 4.97036 4.99579 5.00282 5.01588 5.05943 5.11320 5.13691 5.16048 5.17733 5.18633 5.26814 5.27746 5.31155 5.32964 5.35424 5.36635 5.41533 5.42659 5.46920 5.48409 5.49085 5.49458 5.52135 5.53951 5.55388 5.58859 5.62937 5.64428 5.65651 5.65943 5.69725 5.73373 5.75474 5.76466 5.77312 5.79161 5.80145 5.80522 5.81146 5.81596 5.82820 5.83359 5.85346 5.86848 5.87965 5.89436 5.89928 5.90468 5.92582 5.94355 5.94963 5.96553 5.98424 6.01212 6.05524 6.07923 6.09582 6.13841 6.18850 6.20450 6.33488 6.35531 6.44624 6.45552 6.58400 6.61924 6.62951 6.68544 6.78260 6.81650 6.95144 7.10214 7.13218 7.14259 7.16345 7.18579 7.19171 7.20234 7.21640 7.22408 7.25029 7.27229 7.28106 7.30516 7.31341 7.32198 7.33344 7.33584 7.33953 7.35341 7.35775 7.36386 7.37270 7.37683 7.38256 7.39284 7.39801 7.41582 7.43465 7.45369 7.46243 7.46683 7.47586 7.49729 7.50387 7.51134 7.54751 7.57281 7.57871 7.60158 7.61817 7.62538 7.65524 7.66892 7.67860 7.68438 7.69996 7.70806 7.74701 7.77056 7.79720 7.81070 7.84340 7.86024 7.87908 7.88285 7.90235 7.96200 7.96728 7.97482 7.97896 7.98388 7.98480 7.99521 8.00121 8.00366 8.02095 8.04790 8.06883 8.08141 8.09216 8.11551 8.13630 8.15566 8.17791 8.20746 8.26252 8.28875 8.30516 8.31553 8.34809 8.35457 8.39015 8.40973 8.45010 8.46672 8.50114 8.51007 8.54625 8.60739 8.64687 8.67815 8.79800 8.92213 9.40371 9.41219 10.39792 10.61874 10.86982 11.20602 11.32135 14.46363 14.48531 14.48999 14.52030 14.54396 14.56766 14.59075 14.63177 14.72373 14.87035 14.95578 15.06040 15.09884 15.14058 15.15951 24.04040 24.15069 24.30874 24.36785 24.43452 24.44582 24.46170 24.47013 24.97585 24.98519 24.99029 25.01426 25.19709 25.36381 25.37367 25.41476 25.43247 25.79221 25.79476 36.15845 50.28262 50.32266 50.49410 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.657335 -0.539601 -0.761030 -0.789059 0.580439 0.637899 -0.030098 -0.025924 -0.487732 -0.273667 -0.095648 0.962329 0.568211 -0.246127 -0.379702 -0.480881 0.597075 -0.333297 -0.413207 -0.542094 -0.672124 -0.202285 -0.149665 0.118351 0.212999 0.147374 0.128355 0.146344 0.134174 0.132836 0.311435 0.116297 0.121503 0.122158 0.157782 0.153881 0.263604 0.142060 0.161826 0.208354 0.168023 0.142915 0.139162 0.135923 0.203920 0.164246 -0.00000 2.6989 0.2146 -2.6051 3.7572 -128.1744 -132.3529 -136.6661 -1.8653 -3.9736 -7.2894 4.2234 0.0449 -4.2683 -1.8653 -3.9736 -7.2894 52.1219 28.4879 -25.9764 0.2863 5.0603 -9.9408 22.8022 -4.1273 -10.2448 -15.9752 -5059.5953 -2605.8791 -1578.3190 63.5146 -27.6987 36.6702 -90.7097 -41.3343 -40.6000 -1391.3642 -1110.1189 -697.6486 30.2833 -9.7884 -33.7417 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ08 APULGAR 2022-05-07T00:00:00.000 0 Single Point mandestrobin CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1018.6998023 RMSD=7.203e-09 Dipole=1.0669214,0.0103338,-1.0230484 Quadrupole=2.9713091,0.122628,-3.0939371,-1.5848201,-3.2550153,-5.2604365 PG=C01 [X(C19H23N1O3)] 0 -1.166850333 -1.2734557132 -1.2885083415 0 2.8020988822 0.4926782551 -1.5827007813 0 1.3387263947 1.9505034303 1.3187221707 0 1.3297809684 2.5315980356 -0.8791598093 0 2.1014254445 -0.7262524843 0.4420626507 0 0.9692785697 -1.3927644096 -0.0602100058 0 2.6195473872 0.5668642796 -0.1686784855 0 0.2110721952 -0.9010202043 -1.28305882 0 2.7630828866 -1.2478364364 1.5559664723 0 0.5350984996 -2.5609548187 0.5700463563 0 -2.0535899601 -0.5205319529 -0.5517925084 0 1.692552898 1.7557242391 0.1642640591 0 -3.4101004416 -0.7307534262 -0.8497106087 0 2.3196871346 -2.4094915023 2.1810733027 0 1.1988441433 -3.0682689128 1.6834027072 0 -1.6636107105 0.3942572444 0.426558554 0 -2.6156339606 1.1468555945 1.1232345672 0 -4.345536206 0.025494499 -0.1452329993 0 -3.9644449375 0.9569790625 0.8209922433 0 -3.8087169137 -1.7307381276 -1.902855428 0 -2.175354264 2.1108015553 2.1998283448 0 3.8463225513 -0.3847537425 -1.9882507365 0 0.3802162984 3.6243007037 -0.7224440851 0 3.5790848253 0.8118580748 0.3077191511 0 0.2971355413 0.1781458072 -1.4076609224 0 0.625702566 -1.3634127482 -2.181953476 0 3.6294008515 -0.7252916631 1.9473383767 0 -0.3479403384 -3.0587330373 0.1880437129 0 2.843015434 -2.7924006853 3.0496314787 0 0.8386902163 -3.9725940022 2.1608418102 0 -0.6230495971 0.5198874033 0.6866607733 0 -5.3993872826 -0.1135621327 -0.3661411433 0 -4.7217812924 1.5314609391 1.3443831433 0 -4.8934544972 -1.7573407796 -2.0245564206 0 -3.4655858063 -2.7370476932 -1.6437154241 0 -3.3557646962 -1.4878757536 -2.8687159332 0 1.6549716581 2.2574572068 -1.7942929909 0 -2.7494282027 3.0409707647 2.155428589 0 -2.3355866354 1.6782831108 3.1934726443 0 -1.1133889474 2.3486763287 2.1117755259 0 3.6443113494 -1.4156722732 -1.6766915268 0 3.8924333386 -0.3356718731 -3.0760020366 0 4.8107634166 -0.0685242608 -1.5696824775 0 0.4483949053 4.2833825939 -1.588032329 0 -0.6432740726 3.2470426083 -0.633177793 0 0.6173864934 4.1872138289 0.1808146434