Gaussian 16 GINC-HAMILTON07 APULGAR Optimization triadimenol_RR CONF9 octanol EM64L-G16RevC.01 23-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 78 78 562 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C14H19ClN3O2)] C1[X(C14H19ClN3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 277.6216999999998 1 1 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2/rA:39nClOONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;s5;/rC:5.4328,-1.0011,.1922;-2.7558,.4465,-1.6153;-.0383,.6044,-1.1594;-1.192,-.6358,.4285;-1.7949,-1.6235,-.2431;-1.0157,-2.4711,1.6016;-3.2652,1.8464,.3533;-2.2254,1.3613,-.6815;-.9616,.709,-.119;-4.4096,2.5009,-.429;-3.846,.7231,1.2121;-2.6302,2.9103,1.2507;-.7105,-1.1881,1.5356;1.2389,.2332,-.8075;-1.6894,-2.7147,.4875;2.0562,1.0955,-.0916;1.703,-1.0074,-1.2141;3.351,.713,.2191;3.001,-1.3903,-.9112;3.8134,-.5278,-.1929;-1.853,2.2587,-1.1933;-.5748,1.2824,.7264;-4.0485,3.2796,-1.1057;-4.9813,1.7799,-1.0162;-5.1107,2.9714,.2618;-4.6798,1.1095,1.8016;-3.1283,.3167,1.926;-4.2394,-.0985,.6106;-3.3894,3.3598,1.8927;-2.1805,3.716,.6655;-1.8608,2.5063,1.9115;-3.2433,.9144,-2.3012;-.1525,-.6219,2.2654;-2.112,-3.6597,.1853;1.698,2.0705,.2152;1.061,-1.6723,-1.7782;3.9927,1.385,.7725;3.367,-2.3557,-1.2328;-2.2971,-1.4317,-1.1103; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6600353/Gau-1855947.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6600353/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 triadimenol_RR CONF9 octanol 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 8 32 9 14 5 9 13 15 39 13 15 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 31 33 16 17 34 18 35 19 36 20 37 20 38 1.7305 1.4107 0.9628 1.395 1.3758 1.3379 1.4702 1.3276 1.3174 1.0203 1.3204 1.3246 1.5451 1.533 1.5286 1.5299 1.5294 1.0982 1.0923 1.093 1.0915 1.091 1.0918 1.0908 1.0916 1.0912 1.0926 1.0917 1.0791 1.3871 1.3856 1.0784 1.3854 1.083 1.3867 1.0828 1.3868 1.0815 1.3856 1.0815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 5 5 9 4 4 15 13 8 8 8 10 10 11 2 2 2 7 7 9 3 3 3 4 4 8 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 6 3 3 16 5 5 6 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 32 14 9 13 13 15 39 39 15 10 11 12 11 12 12 7 9 21 9 21 21 4 8 22 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 33 33 16 17 17 6 34 34 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 110.2898 116.3536 123.9839 105.9546 129.3679 107.2798 120.6419 131.7919 104.7265 107.1347 113.6579 109.3829 108.4676 108.1977 109.8288 113.1953 106.1178 110.4259 116.3338 106.4864 103.8682 108.2297 107.7335 112.4749 113.4289 104.3273 110.6965 111.9293 112.5524 109.9251 108.0938 107.2799 106.7934 109.4777 113.0415 112.3593 106.3173 106.7778 108.5079 110.0478 111.6849 112.9666 107.3185 106.6595 107.8813 111.2298 122.2159 126.5528 120.7538 118.5166 120.7086 110.7821 122.6229 126.5947 119.6584 120.723 119.6129 119.7767 120.2747 119.9433 119.4758 119.8531 120.6695 119.3545 119.8913 120.7538 119.3809 119.595 121.0237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 32 14 14 14 9 9 9 9 13 13 5 5 5 13 13 13 5 5 9 9 4 4 39 39 15 15 13 13 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 2 2 2 7 7 7 21 21 21 3 3 17 17 3 3 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 38 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 9 9 9 14 14 5 5 5 5 9 9 9 9 9 9 13 13 13 13 15 15 15 15 13 13 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 9 21 4 8 22 16 17 15 39 15 39 3 8 22 3 8 22 6 33 6 33 6 34 6 34 4 33 5 34 2 9 21 2 9 21 2 9 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 22 3 4 22 3 4 22 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 18 79.7951 -151.4359 -39.4824 -66.791 170.196 47.9305 -69.5895 112.0686 172.8537 -12.5994 1.6199 176.1669 -67.105 52.3819 172.9268 101.969 -138.5442 -17.9992 -1.6016 178.8127 -172.1936 8.2207 -1.1222 178.6869 -174.8264 4.9828 0.9206 -179.5158 0.1432 -179.6566 -58.5984 178.0968 62.9209 61.2008 -62.1041 -177.2799 -175.6572 61.038 -54.1379 -53.8167 68.1692 -172.9296 -176.8874 -54.9016 63.9996 64.0186 -173.9956 -55.0944 -170.977 70.7105 -52.5162 -51.9367 -170.2492 66.524 66.1253 -52.1871 -175.4139 172.1463 53.0601 -68.7695 55.7599 -63.3263 174.8441 -62.4694 178.4444 56.6148 65.5987 -54.1713 -171.0444 -167.4965 72.7334 -44.1396 -50.8583 -170.6283 72.4986 -178.236 0.893 0.0694 179.1983 177.9102 -1.2549 -0.4324 -179.5976 0.1227 179.6702 -179.016 0.5315 0.5965 -179.6322 179.7645 -0.4642 179.8093 0.0487 0.2656 -179.495 179.8304 -0.4095 0.0611 179.8212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 582 A 562 A 889 582 1766.1163910718 39 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= 562 RedAO= T EigKep= 1.35D-06 NBF= 562 NBsUse= 562 1.00D-06 EigRej= -1.00D+00 NBFU= 562 Berny optimization. local minimum Step number 30 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00297 0.00328 0.00440 0.00472 0.00613 0.00747 0.01246 0.01375 0.01682 0.01915 0.02255 0.02262 0.02270 0.02272 0.02275 0.02279 0.02282 0.02285 0.02394 0.02632 0.02737 0.02872 0.03279 0.04265 0.04727 0.05049 0.05141 0.05302 0.05339 0.05422 0.05486 0.05622 0.05663 0.05834 0.06015 0.06540 0.08079 0.08499 0.09452 0.13224 0.15079 0.15422 0.15532 0.15843 0.15899 0.15982 0.15995 0.15997 0.16002 0.16004 0.16011 0.16041 0.16058 0.16171 0.16209 0.16619 0.16931 0.17274 0.19878 0.21571 0.22028 0.22212 0.23114 0.23270 0.23603 0.24572 0.24997 0.25644 0.26878 0.27900 0.29075 0.29853 0.30358 0.31013 0.33169 0.34061 0.34481 0.34529 0.34604 0.34626 0.34664 0.34683 0.34720 0.34918 0.35068 0.35342 0.35638 0.35677 0.35821 0.35835 0.36108 0.36200 0.37726 0.40393 0.43501 0.43678 0.44090 0.46415 0.47640 0.47715 0.48088 0.48316 0.49793 0.51432 0.51779 0.52388 0.54950 0.57624 0.60168 0.62166 0.67358 -7.65372227e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 3.33362 2.71622 1.82479 2.66768 2.63847 2.56162 2.79934 2.52860 2.50980 1.93915 2.51952 2.52711 2.93017 2.91258 2.91011 2.90744 2.90705 2.06781 2.06029 2.06867 2.06407 2.06599 2.06602 2.06437 2.06461 2.06565 2.06891 2.06677 2.03851 2.62864 2.62615 2.03919 2.63129 2.04758 2.63312 2.04724 2.63149 2.04581 2.62924 2.04581 1.90122 2.02499 2.14339 1.85093 2.27989 1.86980 2.06980 2.33547 1.83069 1.86211 1.97068 1.91237 1.89845 1.90237 1.91613 1.91370 1.89842 1.91028 2.04405 1.87858 1.81359 1.89642 1.86308 1.95376 1.96910 1.82954 1.95311 1.93986 1.94362 1.91846 1.88976 1.88372 1.88655 1.90447 1.96558 1.94725 1.86643 1.87822 1.89819 1.91261 1.94686 1.95634 1.88124 1.87257 1.89124 1.93911 2.13035 2.21372 2.10039 2.06359 2.11888 1.93375 2.13907 2.21036 2.08313 2.09901 2.10102 2.08566 2.08984 2.10769 2.07844 2.10087 2.10384 2.07613 2.10158 2.10546 2.07852 2.08058 2.12409 2.59410 -1.43353 0.53715 -1.13724 3.01762 0.87491 -1.25521 1.91358 3.04177 -0.21781 0.02993 3.05354 -1.21413 0.84826 2.97773 1.76289 -2.45792 -0.32844 -0.02638 3.11841 -3.02419 0.12060 -0.02382 3.11626 -3.02169 0.11839 0.01204 -3.13293 0.00762 -3.13238 -1.15666 2.95325 0.91994 0.92793 -1.24535 3.00453 3.06952 0.89624 -1.13707 -1.03572 1.07293 -3.12003 3.11666 -1.05787 1.03236 1.02786 3.13651 -1.05645 -3.01065 1.20282 -0.93760 -0.94717 -3.01689 1.12588 1.13305 -0.93667 -3.07708 2.98457 0.90274 -1.22163 0.95286 -1.12897 3.02984 -1.12496 3.07640 0.95203 1.07047 -1.01133 -3.06961 -3.03176 1.16962 -0.88865 -0.96319 -3.04500 1.17991 -3.12040 0.01419 -0.00688 3.12772 3.11535 -0.02298 0.00125 -3.13708 0.00472 3.13876 -3.12987 0.00417 0.00639 -3.13950 -3.13850 -0.00120 -3.14091 0.00301 0.00825 -3.13102 3.13531 -0.00860 -0.00197 3.13730 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 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0.00022 0.00024 -0.00011 -0.00015 0.00012 0.00013 -0.00005 -0.00004 0.00003 0.00005 0.00006 0.00024 0.00026 0.00028 -0.00002 0.00002 -0.00020 -0.00017 0.00011 0.00002 0.00009 -0.00000 0.00009 0.00005 -0.00012 -0.00003 -0.00011 -0.00009 -0.00009 -0.00013 -0.00012 -0.00012 -0.00011 -0.00009 -0.00010 0.00005 0.00004 0.00004 0.00008 0.00007 0.00007 0.00009 0.00008 0.00009 -0.00006 -0.00007 -0.00008 -0.00009 -0.00010 -0.00010 -0.00011 -0.00012 -0.00012 -0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00002 -0.00000 0.00002 -0.00000 -0.00007 -0.00007 -0.00010 -0.00006 -0.00007 -0.00010 -0.00005 -0.00005 -0.00009 -0.00004 -0.00001 0.00000 0.00004 0.00004 0.00001 -0.00000 -0.00003 0.00000 0.00002 -0.00003 -0.00001 -0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00002 3.33364 2.71624 1.82480 2.66769 2.63848 2.56163 2.79932 2.52859 2.50980 1.93915 2.51952 2.52711 2.93019 2.91257 2.91012 2.90746 2.90706 2.06781 2.06028 2.06867 2.06407 2.06599 2.06602 2.06438 2.06461 2.06565 2.06890 2.06676 2.03851 2.62864 2.62615 2.03919 2.63130 2.04758 2.63313 2.04724 2.63149 2.04580 2.62923 2.04580 1.90124 2.02496 2.14337 1.85094 2.27992 1.86980 2.06981 2.33546 1.83070 1.86210 1.97066 1.91241 1.89844 1.90236 1.91613 1.91371 1.89839 1.91029 2.04407 1.87859 1.81357 1.89640 1.86308 1.95373 1.96913 1.82955 1.95311 1.93986 1.94362 1.91847 1.88975 1.88372 1.88655 1.90446 1.96559 1.94725 1.86644 1.87821 1.89818 1.91259 1.94684 1.95635 1.88124 1.87257 1.89125 1.93910 2.13035 2.21373 2.10039 2.06358 2.11889 1.93374 2.13908 2.21037 2.08312 2.09901 2.10103 2.08566 2.08983 2.10769 2.07844 2.10088 2.10384 2.07612 2.10159 2.10547 2.07851 2.08057 2.12410 2.59410 -1.43352 0.53713 -1.13699 3.01783 0.87515 -1.25532 1.91343 3.04188 -0.21767 0.02987 3.05350 -1.21409 0.84830 2.97780 1.76313 -2.45766 -0.32817 -0.02640 3.11843 -3.02439 0.12044 -0.02371 3.11628 -3.02160 0.11838 0.01213 -3.13289 0.00750 -3.13241 -1.15677 2.95316 0.91985 0.92780 -1.24546 3.00441 3.06940 0.89614 -1.13716 -1.03567 1.07297 -3.11998 3.11674 -1.05780 1.03243 1.02795 3.13659 -1.05636 -3.01071 1.20274 -0.93767 -0.94726 -3.01699 1.12578 1.13294 -0.93679 -3.07720 2.98456 0.90275 -1.22164 0.95284 -1.12898 3.02982 -1.12496 3.07641 0.95203 1.07040 -1.01140 -3.06971 -3.03182 1.16955 -0.88875 -0.96324 -3.04505 1.17983 -3.12044 0.01419 -0.00688 3.12775 3.11538 -0.02297 0.00124 -3.13711 0.00472 3.13878 -3.12990 0.00416 0.00639 -3.13952 -3.13848 -0.00120 -3.14090 0.00300 0.00824 -3.13105 3.13530 -0.00860 -0.00196 3.13732 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000003 0.000950 0.000245 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.197177e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 8 32 9 14 5 9 13 15 39 13 15 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 31 33 16 17 34 18 35 19 36 20 37 20 38 1.7641 1.4374 0.9656 1.4117 1.3962 1.3556 1.4813 1.3381 1.3281 1.0262 1.3333 1.3373 1.5506 1.5413 1.54 1.5385 1.5383 1.0942 1.0903 1.0947 1.0923 1.0933 1.0933 1.0924 1.0925 1.0931 1.0948 1.0937 1.0787 1.391 1.3897 1.0791 1.3924 1.0835 1.3934 1.0834 1.3925 1.0826 1.3913 1.0826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 9 5 5 9 4 4 15 13 8 8 8 10 10 11 2 2 2 7 7 9 3 3 3 4 4 8 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 6 3 3 16 5 5 6 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 32 14 9 13 13 15 39 39 15 10 11 12 11 12 12 7 9 21 9 21 21 4 8 22 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 33 33 16 17 17 6 34 34 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 108.9318 116.0235 122.8069 106.0506 130.6279 107.1316 118.5908 133.8126 104.8905 106.6908 112.9116 109.5708 108.7733 108.9976 109.7862 109.6468 108.7715 109.4513 117.1154 107.6348 103.9108 108.6567 106.7466 111.9421 112.8211 104.8249 111.9051 111.1455 111.361 109.9197 108.2753 107.9294 108.0911 109.118 112.6193 111.5694 106.9386 107.6139 108.7582 109.5842 111.5466 112.0898 107.7873 107.2905 108.3599 111.1029 122.06 126.8368 120.3432 118.235 121.403 110.7956 122.5599 126.6444 119.3546 120.2643 120.3798 119.4994 119.7389 120.7615 119.086 120.3711 120.5414 118.9535 120.4119 120.6342 119.0905 119.2083 121.7011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32 32 32 14 14 14 9 9 9 9 13 13 5 5 5 13 13 13 5 5 9 9 4 4 39 39 15 15 13 13 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 2 2 2 7 7 7 21 21 21 3 3 17 17 3 3 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 9 9 9 14 14 5 5 5 5 9 9 9 9 9 9 13 13 13 13 15 15 15 15 13 13 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 7 9 21 4 8 22 16 17 15 39 15 39 3 8 22 3 8 22 6 33 6 33 6 34 6 34 4 33 5 34 2 9 21 2 9 21 2 9 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 22 3 4 22 3 4 22 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 148.631 -82.1355 30.7765 -65.159 172.8967 50.1287 -71.9183 109.6398 174.2804 -12.4794 1.7148 174.955 -69.5643 48.6015 170.6115 101.0059 -140.8283 -18.8183 -1.5115 178.6716 -173.2731 6.9101 -1.3648 178.5485 -173.1301 6.7832 0.6901 -179.5039 0.4368 -179.4721 -66.2718 169.2086 52.7088 53.1665 -71.3531 172.147 175.8703 51.3507 -65.1491 -59.3424 61.4746 -178.7643 178.5717 -60.6113 59.1498 58.8919 179.7089 -60.53 -172.4977 68.9164 -53.7203 -54.2691 -172.855 64.5083 64.9187 -53.6671 -176.3039 171.0034 51.7232 -69.994 54.5947 -64.6855 173.5973 -64.4554 176.2645 54.5472 61.3335 -57.945 -175.8754 -173.7071 67.0145 -50.916 -55.1869 -174.4654 67.6041 -178.786 0.8132 -0.3943 179.205 178.4961 -1.3167 0.0715 -179.7413 0.2702 179.8377 -179.3285 0.239 0.3663 -179.8799 -179.8229 -0.069 -179.9607 0.1723 0.4726 -179.3945 179.6403 -0.4928 -0.113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0468567502 PCM SMD-Coulomb. 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3.455797 7.192885 5.792012 0.000000 C14H19ClN3O2(1+) 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2/rA:39nClOONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;s5;/rC:5.6821,-.2335,-.4303;-2.5981,-.1921,1.7753;-.0175,-.8672,1.0034;-.8689,.9223,-.2607;-1.2472,1.8692,.6325;-.3004,2.8946,-1.0603;-3.5591,-.8085,-.3847;-2.3455,-.9365,.5719;-.9696,-.5293,.0174;-4.7401,-1.5236,.3003;-3.956,.6543,-.6571;-3.2456,-1.519,-1.7129;-.2794,1.5777,-1.2674;1.3219,-.7206,.6373;-.9102,3.0472,.1201;1.9043,-1.6038,-.2658;2.0551,.3044,1.2231;3.2484,-1.4539,-.597;3.4023,.4552,.9006;3.9795,-.4242,-.01;-2.2271,-1.9963,.8171;-.7566,-1.0116,-.9369;-4.5082,-2.5765,.4895;-4.9925,-1.0519,1.2526;-5.6233,-1.4838,-.3429;-4.8906,.6721,-1.2241;-3.2119,1.1875,-1.2532;-4.1223,1.205,.2717;-4.1504,-1.569,-2.3241;-2.8962,-2.5434,-1.5481;-2.4887,-.9864,-2.2956;-2.1523,-.628,2.5127;.1411,1.0632,-2.1172;-1.1201,3.9798,.6208;1.3185,-2.4043,-.7018;1.5753,.9744,1.9263;3.719,-2.1335,-1.2961;3.9879,1.2473,1.3497;-1.7936,1.581,1.4519; 0.6429897 0.1624779 0.1479082 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= 575 573 573 575 575 MxSgAt= 39 MxSgA2= 39. 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= 562 RedAO= T EigKep= 1.49D-06 NBF= 562 NBsUse= 562 1.00D-06 EigRej= -1.00D+00 NBFU= 562 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= 577 577 577 577 577 MxSgAt= 39 MxSgA2= 39. 1 -3.49216512e+00 9.37606128e-01 4.94581307e-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 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013976616 -0.004277307 0.003348447 -0.005555695 -0.007724198 -0.008421616 -0.004790411 0.004007163 -0.010402444 0.000883524 0.009952979 0.001400373 -0.008276536 -0.003617588 -0.013926316 0.003620450 -0.009983510 0.010910429 -0.001708454 0.001002207 0.001431745 0.005140469 0.008806068 0.005139954 -0.003218012 0.007550224 0.004894617 -0.004280885 0.002639315 -0.002861780 -0.002633001 -0.004124168 0.003728886 0.002459218 0.003590181 0.003558379 0.008100123 0.007298913 0.012067590 0.008413608 -0.002485203 0.002046384 -0.005647580 -0.014240034 -0.003169817 -0.001442664 0.005061478 0.001196661 -0.002490647 -0.003414585 -0.003366940 0.002345523 0.003976543 0.003054400 0.000859797 -0.005023257 -0.001822204 -0.006956404 0.002073659 -0.001648092 0.000325985 -0.002176874 -0.000766507 0.000285322 -0.000274710 -0.001093811 0.001325936 0.000912344 -0.000874828 0.000291644 -0.001917649 -0.000958525 -0.000764967 0.000499050 0.001421764 -0.001025226 0.001041505 0.000603227 0.001651404 -0.000424600 0.000036919 0.000623470 -0.000828247 -0.001922180 -0.001443375 0.000215468 0.000691689 0.000610963 0.000974201 -0.001297321 0.001111594 -0.001399472 0.000352342 -0.000309995 -0.000323360 -0.000875661 -0.000043510 0.000169719 -0.000516627 -0.000317443 -0.000340356 -0.000406958 -0.001209834 0.000239673 -0.000326476 -0.001469895 0.000605828 -0.000087237 0.001000720 0.000257263 0.000409392 0.000835978 -0.000730096 -0.000109917 -0.000277811 0.002431436 -0.001437940 0.014240034 0.004424560 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1319.97088102290 -1319.97089942727 -0.000018404375 -1319.97089928627 0.000000141005 -1319.97089974004 -0.000000453771 -1319.97089974438 -0.000000004340 -1319.97089974673 -0.000000002351 -1319.97089974696 -0.000000000227 -1319.97089974712 -0.000000000159 -1319.97089974705 0.000000000067 -1319.97089974711 -0.000000000063 -1319.97089975 10 1.315152664881e+03 -6.589171796949e+03 2.195810478091e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414888967 LenY= 1414549661 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) PT183273.100S 2024-12-24T01:07:48.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.332866 -0.369892 0.039224 0.468367 -0.469277 -0.099170 0.461642 0.478048 -1.153367 -0.573744 -0.629573 -0.586967 -0.001671 -0.177620 -0.006074 0.115924 -0.377421 -0.593890 -0.556042 0.817276 0.218244 0.240264 0.157178 0.158330 0.166147 0.173243 0.162855 0.173810 0.168392 0.164172 0.149942 0.341287 0.230316 0.220631 0.176659 0.172857 0.186399 0.185591 0.435043 1.00000 -101.56850 -19.18885 -19.16137 -14.47401 -14.46428 -14.37023 -10.32116 -10.30637 -10.30593 -10.26033 -10.25948 -10.25569 -10.20655 -10.20610 -10.20511 -10.20447 -10.20358 -10.16847 -10.16610 -10.16222 -9.48306 -7.24758 -7.23796 -7.23759 -1.17638 -1.11023 -1.06123 -0.97821 -0.93589 -0.91133 -0.86025 -0.84234 -0.79686 -0.78364 -0.74290 -0.72125 -0.70591 -0.69776 -0.69708 -0.68867 -0.65328 -0.64341 -0.60600 -0.57783 -0.57253 -0.56075 -0.54833 -0.54288 -0.52531 -0.50925 -0.49952 -0.49860 -0.49204 -0.47679 -0.46819 -0.45454 -0.44803 -0.44233 -0.43379 -0.41342 -0.40241 -0.39902 -0.39676 -0.39398 -0.38513 -0.37753 -0.37072 -0.35938 -0.35613 -0.35214 -0.34970 -0.34267 -0.34144 -0.33310 -0.33142 -0.31806 -0.28826 -0.26499 -0.08297 -0.04540 -0.04046 -0.02218 -0.01307 -0.00217 0.00115 0.00387 0.01006 0.01856 0.02489 0.02512 0.02805 0.03216 0.04008 0.04285 0.04555 0.04674 0.05244 0.05739 0.06072 0.06345 0.06497 0.06744 0.07157 0.07551 0.08229 0.08276 0.09019 0.09259 0.09765 0.09984 0.10158 0.10543 0.11065 0.11134 0.11384 0.11772 0.12085 0.12237 0.12465 0.13289 0.13545 0.13944 0.14160 0.14340 0.14659 0.14912 0.15024 0.15417 0.16041 0.16182 0.16538 0.17067 0.17287 0.17579 0.17881 0.18222 0.18614 0.18675 0.19038 0.19134 0.19361 0.19706 0.19830 0.19911 0.20758 0.20801 0.21082 0.21418 0.21766 0.21858 0.22012 0.22528 0.22587 0.23090 0.23323 0.23467 0.23831 0.24002 0.24376 0.24725 0.24925 0.25248 0.25360 0.26088 0.26132 0.26592 0.26756 0.27017 0.27826 0.28094 0.28568 0.28608 0.29308 0.29416 0.30140 0.30337 0.30871 0.31255 0.32300 0.32595 0.32652 0.33189 0.33657 0.34085 0.34234 0.34450 0.35304 0.35873 0.36138 0.36593 0.37658 0.38135 0.39069 0.40202 0.40904 0.41223 0.41945 0.42623 0.43663 0.44470 0.44907 0.45451 0.45998 0.46275 0.47189 0.48189 0.49407 0.49749 0.51008 0.51188 0.53004 0.53653 0.54254 0.54481 0.54971 0.55440 0.56170 0.56363 0.57718 0.58037 0.58473 0.59272 0.59490 0.59817 0.60212 0.60560 0.61551 0.62622 0.62836 0.63801 0.64216 0.64778 0.65323 0.65751 0.66199 0.66758 0.67195 0.67871 0.68547 0.68972 0.69762 0.70122 0.70333 0.70608 0.71254 0.71458 0.71893 0.72278 0.72757 0.73462 0.74179 0.74668 0.75878 0.76594 0.77501 0.78082 0.79144 0.79939 0.81384 0.81798 0.82306 0.83104 0.83716 0.84216 0.84665 0.85181 0.85667 0.85975 0.86394 0.86716 0.88034 0.88737 0.90117 0.90169 0.92081 0.92487 0.93248 0.94172 0.94556 0.95027 0.96065 0.97292 0.98349 0.99476 0.99894 1.00929 1.02369 1.03491 1.03950 1.04695 1.05197 1.06277 1.07005 1.08723 1.09672 1.10834 1.12309 1.13777 1.14249 1.15072 1.16917 1.18656 1.19001 1.19659 1.20721 1.21907 1.22957 1.24447 1.24898 1.27453 1.28486 1.29758 1.30175 1.31132 1.32622 1.34553 1.36080 1.37506 1.38727 1.39912 1.41299 1.43798 1.44159 1.45887 1.47072 1.47744 1.48471 1.49573 1.49836 1.50112 1.51194 1.51800 1.53272 1.53653 1.54141 1.55617 1.56108 1.56461 1.58549 1.58751 1.59795 1.60573 1.61065 1.61425 1.63087 1.63350 1.64646 1.65129 1.65760 1.67380 1.68336 1.68473 1.68886 1.70096 1.70634 1.71096 1.71863 1.73196 1.73525 1.73970 1.74639 1.75536 1.75725 1.76516 1.77785 1.79558 1.81183 1.82758 1.83072 1.83571 1.84047 1.84906 1.85760 1.88825 1.89404 1.89761 1.90401 1.91359 1.92442 1.93261 1.94742 1.95951 1.96965 1.98639 1.99741 2.01052 2.02094 2.03057 2.04562 2.04855 2.05421 2.06103 2.07292 2.07950 2.08891 2.10211 2.11418 2.13199 2.14891 2.17004 2.18536 2.19324 2.20847 2.22492 2.23824 2.24955 2.26685 2.26901 2.27992 2.28595 2.29084 2.30315 2.31691 2.36213 2.38418 2.39154 2.40207 2.41630 2.42748 2.42875 2.43609 2.44107 2.45730 2.47963 2.49189 2.51825 2.52477 2.52917 2.53112 2.53369 2.54047 2.55212 2.57493 2.59535 2.60017 2.60288 2.61841 2.62284 2.62713 2.64661 2.65072 2.66758 2.67338 2.68275 2.69029 2.70634 2.71741 2.72993 2.73754 2.74934 2.75452 2.76802 2.77137 2.77276 2.78257 2.78458 2.81144 2.81376 2.82360 2.83964 2.84776 2.86292 2.86713 2.87717 2.88421 2.90691 2.92277 2.92484 2.94162 2.94815 2.98220 2.98945 3.01412 3.02158 3.03790 3.06872 3.07808 3.08259 3.11164 3.12174 3.14681 3.15991 3.16522 3.18506 3.20102 3.20525 3.25399 3.26457 3.28289 3.28592 3.31711 3.34067 3.35996 3.39182 3.43115 3.48811 3.49663 3.60486 3.61616 3.63434 3.65504 3.69265 3.76340 3.76542 3.77687 3.78284 3.79005 3.79563 3.82259 3.83010 3.84897 3.88066 3.89431 3.90394 3.93742 3.95170 3.97373 4.04284 4.12567 4.13107 4.14214 4.14988 4.22479 4.27722 4.29059 4.33359 4.46229 4.74202 4.81646 4.82216 5.09493 5.18304 5.19071 5.42102 5.42752 5.43743 5.64495 5.78345 9.76878 23.55318 23.74937 23.79157 23.81033 23.88052 23.89118 23.91434 23.94770 23.97676 23.98212 24.00114 24.02950 24.07767 24.16119 25.82960 26.11688 26.60337 35.45471 35.48902 35.65715 49.93905 49.96466 215.76041 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 Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.336026 -0.351223 0.005938 0.469694 -0.416303 -0.112035 0.582264 0.492161 -1.216892 -0.600603 -0.672722 -0.608813 0.000783 -0.249018 -0.018144 0.119064 -0.289535 -0.608550 -0.577536 0.832143 0.209722 0.251333 0.152854 0.162301 0.160808 0.172157 0.163311 0.176674 0.171443 0.166519 0.149618 0.323949 0.234694 0.225436 0.177022 0.175238 0.189928 0.189175 0.431120 1.00000 -2.78815423e+00 7.93850606e-01 4.44329799e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.0868 2.0178 1.1294 7.4545 -121.7941 -105.4852 -113.7285 -2.7586 -0.5462 13.1265 -8.1248 8.1840 -0.0592 -2.7586 -0.5462 13.1265 -103.3856 30.1112 23.5047 -28.6453 3.1864 0.6626 -12.1659 1.3751 34.7572 8.3417 -7712.5148 -1383.5370 -695.6061 57.2133 59.6805 -99.6434 144.7443 -67.2785 8.2269 -1434.5155 -1343.0506 -388.5149 61.3169 -54.6561 6.7560 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1319.9708997 4.077E-9 1.05E-5 -3.7883169,8.2225366,-4.4342198,6.1863277,1.6992809,6.6633803 C01 [X(C14H19Cl1N3O2)] -2.9281442 -0.1435679 -0.0824097 0.000005034 0.000002900 -0.000032489 -0.000004529 -0.000010293 0.000009139 -0.000011563 -0.000003183 -0.000013544 0.000029285 0.000001846 0.000011665 -0.000005842 0.000000893 0.000008376 -0.000003786 0.000010994 0.000006495 0.000001625 0.000005055 0.000011148 -0.000013022 0.000004589 0.000009365 -0.000010436 -0.000002190 0.000001050 -0.000005202 -0.000003676 0.000016307 0.000000404 -0.000002939 0.000016422 0.000009782 0.000003817 0.000012170 0.000011016 0.000009480 -0.000000317 0.000005515 -0.000004822 -0.000005579 0.000013141 -0.000007955 0.000003647 -0.000006203 0.000000922 -0.000022261 -0.000009163 0.000001866 -0.000011997 0.000000605 0.000002557 -0.000025750 -0.000000369 -0.000000243 -0.000017438 -0.000011124 0.000001958 -0.000028592 -0.000006519 -0.000005118 0.000002035 0.000003340 0.000000922 -0.000010017 -0.000007470 -0.000004282 0.000009074 -0.000007038 -0.000005270 0.000017872 0.000000914 -0.000001698 0.000017592 0.000008779 0.000000738 0.000018854 0.000011706 -0.000000110 0.000012909 -0.000001668 0.000000097 0.000021237 0.000009466 0.000001292 0.000007521 0.000001235 0.000000010 -0.000002452 0.000007697 0.000007657 0.000002605 -0.000013697 -0.000008769 0.000001574 0.000014892 0.000006482 -0.000004219 0.000004940 0.000000040 0.000014825 -0.000000496 0.000000965 -0.000018817 -0.000009295 -0.000002127 -0.000005253 0.000001876 0.000002960 -0.000030778 -0.000005405 -0.000000128 -0.000016818 -0.000008425 -0.000005238 0.000014440 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2/rA:39nClOONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;s5;/rC:5.466,-1.0591,.0612;-2.7923,.4831,-1.6268;-.0552,.6439,-1.1871;-1.1503,-.5266,.5321;-1.8367,-1.5281,-.0707;-.9686,-2.3363,1.775;-3.3332,1.808,.3533;-2.2394,1.3985,-.6665;-.942,.7971,-.0994;-4.3857,2.6187,-.4281;-4.0255,.5983,1.0081;-2.7151,2.7052,1.4396;-.6191,-1.0568,1.64;1.2461,.2526,-.8662;-1.7267,-2.6002,.7055;2.116,1.145,-.2482;1.6501,-1.0317,-1.2102;3.4171,.7413,.0396;2.953,-1.4391,-.9308;3.8179,-.5472,-.3044;-1.9066,2.3066,-1.1783;-.5163,1.4183,.6889;-3.9385,3.5047,-.89;-4.8468,2.0179,-1.2151;-5.1754,2.9546,.2493;-4.8684,.9501,1.6091;-3.3631,.0482,1.6803;-4.4192,-.0931,.2593;-3.5085,3.1235,2.0646;-2.1584,3.5404,1.0025;-2.0416,2.1494,2.0981;-2.3439,.6078,-2.4729;.0027,-.4822,2.3084;-2.2026,-3.5395,.4693;1.7853,2.1464,.0004;.9515,-1.7033,-1.6945;4.1087,1.4232,.5179;3.284,-2.4356,-1.1942;-2.3903,-1.3101,-.9067; Gaussian 16 GINC-HAMILTON07 APULGAR Optimization triadimenol_RR CONF9 octanol EM64L-G16RevC.01 111 C1[X(C14H19ClN3O2)] 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2/rA:39nClOONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;s5;/rC:5.466,-1.0591,.0612;-2.7923,.4831,-1.6268;-.0552,.6439,-1.1871;-1.1503,-.5266,.5321;-1.8367,-1.5281,-.0707;-.9686,-2.3363,1.775;-3.3332,1.808,.3533;-2.2394,1.3984,-.6665;-.942,.7971,-.0994;-4.3857,2.6187,-.4281;-4.0255,.5983,1.0081;-2.7151,2.7052,1.4396;-.6191,-1.0568,1.64;1.2461,.2526,-.8662;-1.7267,-2.6002,.7055;2.116,1.145,-.2482;1.6501,-1.0317,-1.2102;3.4171,.7413,.0396;2.953,-1.4391,-.9308;3.8179,-.5472,-.3044;-1.9066,2.3066,-1.1783;-.5163,1.4183,.6889;-3.9385,3.5047,-.89;-4.8468,2.0179,-1.2151;-5.1754,2.9546,.2493;-4.8684,.9501,1.6091;-3.3631,.0482,1.6803;-4.4192,-.0931,.2593;-3.5085,3.1235,2.0646;-2.1584,3.5404,1.0025;-2.0416,2.1494,2.0981;-2.3439,.6078,-2.4729;.0027,-.4822,2.3084;-2.2026,-3.5395,.4693;1.7853,2.1464,.0004;.9515,-1.7033,-1.6945;4.1087,1.4232,.5179;3.284,-2.4356,-1.1942;-2.3903,-1.3101,-.9067; Optimization triadimenol_RR CONF9 octanol 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 8 32 9 14 5 9 13 15 39 13 15 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 31 33 16 17 34 18 35 19 36 20 37 20 38 1.7641 1.4374 0.9656 1.4117 1.3962 1.3556 1.4813 1.3381 1.3281 1.0262 1.3333 1.3373 1.5506 1.5413 1.54 1.5385 1.5383 1.0942 1.0903 1.0947 1.0923 1.0933 1.0933 1.0924 1.0925 1.0931 1.0948 1.0937 1.0787 1.391 1.3897 1.0791 1.3924 1.0835 1.3934 1.0834 1.3925 1.0826 1.3913 1.0826 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 9 5 5 9 4 4 15 13 8 8 8 10 10 11 2 2 2 7 7 9 3 3 3 4 4 8 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 6 3 3 16 5 5 6 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 32 14 9 13 13 15 39 39 15 10 11 12 11 12 12 7 9 21 9 21 21 4 8 22 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 33 33 16 17 17 6 34 34 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 108.9318 116.0235 122.8069 106.0506 130.6279 107.1316 118.5908 133.8126 104.8905 106.6908 112.9116 109.5708 108.7733 108.9976 109.7862 109.6468 108.7715 109.4513 117.1154 107.6348 103.9108 108.6567 106.7466 111.9421 112.8211 104.8249 111.9051 111.1455 111.361 109.9197 108.2753 107.9294 108.0911 109.118 112.6193 111.5694 106.9386 107.6139 108.7582 109.5842 111.5466 112.0898 107.7873 107.2905 108.3599 111.1029 122.06 126.8368 120.3432 118.235 121.403 110.7956 122.5599 126.6444 119.3546 120.2643 120.3798 119.4994 119.7389 120.7615 119.086 120.3711 120.5414 118.9535 120.4119 120.6342 119.0905 119.2083 121.7011 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 32 32 32 14 14 14 9 9 9 9 13 13 5 5 5 13 13 13 5 5 9 9 4 4 39 39 15 15 13 13 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 2 2 2 7 7 7 21 21 21 3 3 17 17 3 3 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 38 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 9 9 9 14 14 5 5 5 5 9 9 9 9 9 9 13 13 13 13 15 15 15 15 13 13 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 9 21 4 8 22 16 17 15 39 15 39 3 8 22 3 8 22 6 33 6 33 6 34 6 34 4 33 5 34 2 9 21 2 9 21 2 9 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 22 3 4 22 3 4 22 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 18 148.631 -82.1355 30.7765 -65.159 172.8967 50.1287 -71.9183 109.6398 174.2804 -12.4794 1.7148 174.955 -69.5643 48.6015 170.6115 101.0059 -140.8283 -18.8183 -1.5115 178.6716 -173.2731 6.9101 -1.3648 178.5485 -173.1301 6.7832 0.6901 -179.5039 0.4368 -179.4721 -66.2718 169.2086 52.7088 53.1665 -71.3531 172.147 175.8703 51.3507 -65.1491 -59.3424 61.4746 -178.7643 178.5717 -60.6113 59.1498 58.8919 179.7089 -60.53 -172.4977 68.9164 -53.7203 -54.2691 -172.855 64.5083 64.9187 -53.6671 -176.3039 171.0034 51.7232 -69.994 54.5947 -64.6855 173.5973 -64.4554 176.2645 54.5472 61.3335 -57.945 -175.8754 -173.7071 67.0145 -50.916 -55.1869 -174.4654 67.6041 -178.786 0.8132 -0.3943 179.205 178.4961 -1.3167 0.0715 -179.7413 0.2702 179.8377 -179.3285 0.239 0.3663 -179.8799 -179.8229 -0.069 -179.9607 0.1723 0.4726 -179.3945 179.6403 -0.4928 -0.113 179.7539 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00252 0.00338 0.00409 0.00432 0.00470 0.00656 0.00817 0.01021 0.01074 0.01373 0.01761 0.01796 0.01859 0.02093 0.02206 0.02450 0.02577 0.02695 0.02741 0.02927 0.02958 0.03035 0.04197 0.04407 0.04537 0.04553 0.04563 0.04636 0.04696 0.04815 0.04992 0.05151 0.05293 0.05905 0.06322 0.06581 0.07224 0.07311 0.08404 0.09459 0.10757 0.11080 0.11237 0.11693 0.11914 0.11923 0.11939 0.12382 0.12479 0.13677 0.14236 0.14453 0.14621 0.14859 0.15440 0.15546 0.15845 0.16328 0.17518 0.17969 0.18109 0.18193 0.19097 0.19684 0.20557 0.22151 0.22458 0.23365 0.24466 0.25264 0.25442 0.25912 0.26763 0.27317 0.28063 0.29768 0.30255 0.32108 0.32992 0.33063 0.33157 0.33311 0.33448 0.33487 0.33820 0.33948 0.34145 0.34182 0.34385 0.35031 0.35884 0.36145 0.36214 0.36339 0.37328 0.37537 0.37966 0.39502 0.41258 0.41372 0.41932 0.42454 0.45598 0.46587 0.46702 0.47353 0.49485 0.50935 0.51069 0.52063 0.58620 Angle between quadratic step and forces= 69.19 degrees. 1 2 0.00036993 0.00000006 0.00000003 0.00000001 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 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 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 3.33362 2.71622 1.82479 2.66768 2.63847 2.56162 2.79934 2.52860 2.50980 1.93915 2.51952 2.52711 2.93017 2.91258 2.91011 2.90744 2.90705 2.06781 2.06029 2.06867 2.06407 2.06599 2.06602 2.06437 2.06461 2.06565 2.06891 2.06677 2.03851 2.62864 2.62615 2.03919 2.63129 2.04758 2.63312 2.04724 2.63149 2.04581 2.62924 2.04581 1.90122 2.02499 2.14339 1.85093 2.27989 1.86980 2.06980 2.33547 1.83069 1.86211 1.97068 1.91237 1.89845 1.90237 1.91613 1.91370 1.89842 1.91028 2.04405 1.87858 1.81359 1.89642 1.86308 1.95376 1.96910 1.82954 1.95311 1.93986 1.94362 1.91846 1.88976 1.88372 1.88655 1.90447 1.96558 1.94725 1.86643 1.87822 1.89819 1.91261 1.94686 1.95634 1.88124 1.87257 1.89124 1.93911 2.13035 2.21372 2.10039 2.06359 2.11888 1.93375 2.13907 2.21036 2.08313 2.09901 2.10102 2.08566 2.08984 2.10769 2.07844 2.10087 2.10384 2.07613 2.10158 2.10546 2.07852 2.08058 2.12409 2.59410 -1.43353 0.53715 -1.13724 3.01762 0.87491 -1.25521 1.91358 3.04177 -0.21781 0.02993 3.05354 -1.21413 0.84826 2.97773 1.76289 -2.45792 -0.32844 -0.02638 3.11841 -3.02419 0.12060 -0.02382 3.11626 -3.02169 0.11839 0.01204 -3.13293 0.00762 -3.13238 -1.15666 2.95325 0.91994 0.92793 -1.24535 3.00453 3.06952 0.89624 -1.13707 -1.03572 1.07293 -3.12003 3.11666 -1.05787 1.03236 1.02786 3.13651 -1.05645 -3.01065 1.20282 -0.93760 -0.94717 -3.01689 1.12588 1.13305 -0.93667 -3.07708 2.98457 0.90274 -1.22163 0.95286 -1.12897 3.02984 -1.12496 3.07640 0.95203 1.07047 -1.01133 -3.06961 -3.03176 1.16962 -0.88865 -0.96319 -3.04500 1.17991 -3.12040 0.01419 -0.00688 3.12772 3.11535 -0.02298 0.00125 -3.13708 0.00472 3.13876 -3.12987 0.00417 0.00639 -3.13950 -3.13850 -0.00120 -3.14091 0.00301 0.00825 -3.13102 3.13531 -0.00860 -0.00197 3.13730 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00002 0.00003 0.00002 -0.00003 -0.00003 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00003 -0.00005 0.00001 0.00009 -0.00000 0.00002 -0.00004 0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00002 -0.00005 0.00001 0.00003 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00002 -0.00001 0.00001 -0.00002 -0.00003 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00000 0.00000 -0.00002 0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00002 0.00020 0.00021 0.00016 0.00027 0.00028 0.00028 -0.00003 -0.00004 0.00033 0.00014 -0.00007 -0.00026 0.00009 0.00007 0.00011 0.00060 0.00057 0.00061 0.00002 0.00000 -0.00041 -0.00043 0.00010 0.00005 0.00032 0.00027 0.00003 0.00006 -0.00008 -0.00003 -0.00011 -0.00008 -0.00008 -0.00014 -0.00011 -0.00011 -0.00011 -0.00008 -0.00008 -0.00001 -0.00002 -0.00001 0.00002 -0.00000 0.00001 0.00002 0.00000 0.00002 -0.00010 -0.00011 -0.00012 -0.00013 -0.00014 -0.00014 -0.00014 -0.00015 -0.00016 0.00010 0.00012 0.00011 0.00010 0.00012 0.00010 0.00012 0.00014 0.00012 -0.00020 -0.00018 -0.00022 -0.00020 -0.00018 -0.00022 -0.00018 -0.00015 -0.00020 0.00001 0.00003 0.00001 0.00004 -0.00001 -0.00003 -0.00001 -0.00003 0.00000 0.00002 -0.00002 -0.00000 -0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00004 0.00001 0.00002 0.00003 0.00003 0.00002 0.00001 0.00001 0.00002 0.00003 0.00002 -0.00003 -0.00003 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00003 -0.00005 0.00001 0.00009 -0.00000 0.00002 -0.00004 0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00002 -0.00005 0.00001 0.00003 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00002 -0.00001 0.00001 -0.00002 -0.00003 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00000 0.00000 -0.00002 0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00002 0.00020 0.00021 0.00016 0.00027 0.00028 0.00028 -0.00003 -0.00004 0.00033 0.00014 -0.00007 -0.00026 0.00009 0.00007 0.00011 0.00060 0.00057 0.00061 0.00002 0.00000 -0.00041 -0.00043 0.00010 0.00005 0.00032 0.00027 0.00003 0.00006 -0.00008 -0.00003 -0.00011 -0.00008 -0.00008 -0.00014 -0.00011 -0.00011 -0.00011 -0.00008 -0.00008 -0.00001 -0.00002 -0.00001 0.00002 -0.00000 0.00001 0.00002 0.00000 0.00002 -0.00010 -0.00011 -0.00012 -0.00013 -0.00014 -0.00014 -0.00014 -0.00015 -0.00016 0.00010 0.00012 0.00011 0.00010 0.00012 0.00010 0.00012 0.00014 0.00012 -0.00020 -0.00018 -0.00022 -0.00020 -0.00018 -0.00022 -0.00018 -0.00015 -0.00020 0.00001 0.00003 0.00001 0.00004 -0.00001 -0.00003 -0.00001 -0.00003 0.00000 0.00002 -0.00002 -0.00000 -0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00004 0.00001 0.00002 0.00003 0.00003 3.33364 2.71624 1.82480 2.66771 2.63850 2.56164 2.79931 2.52858 2.50981 1.93914 2.51953 2.52710 2.93018 2.91257 2.91013 2.90745 2.90706 2.06780 2.06028 2.06867 2.06407 2.06599 2.06602 2.06438 2.06461 2.06565 2.06890 2.06676 2.03851 2.62863 2.62614 2.03919 2.63129 2.04758 2.63312 2.04724 2.63148 2.04580 2.62923 2.04580 1.90123 2.02496 2.14333 1.85095 2.27998 1.86979 2.06982 2.33543 1.83070 1.86210 1.97067 1.91240 1.89844 1.90235 1.91614 1.91371 1.89837 1.91029 2.04408 1.87860 1.81356 1.89640 1.86307 1.95374 1.96910 1.82956 1.95313 1.93986 1.94361 1.91847 1.88975 1.88372 1.88656 1.90446 1.96557 1.94725 1.86645 1.87821 1.89820 1.91258 1.94682 1.95636 1.88126 1.87257 1.89125 1.93910 2.13036 2.21373 2.10040 2.06356 2.11890 1.93374 2.13907 2.21037 2.08312 2.09903 2.10102 2.08566 2.08982 2.10770 2.07844 2.10088 2.10384 2.07611 2.10160 2.10547 2.07851 2.08057 2.12410 2.59430 -1.43333 0.53731 -1.13697 3.01789 0.87519 -1.25524 1.91354 3.04210 -0.21766 0.02985 3.05328 -1.21403 0.84833 2.97784 1.76348 -2.45734 -0.32783 -0.02636 3.11841 -3.02459 0.12017 -0.02372 3.11631 -3.02137 0.11866 0.01208 -3.13288 0.00754 -3.13241 -1.15677 2.95317 0.91986 0.92779 -1.24545 3.00442 3.06941 0.89616 -1.13715 -1.03573 1.07291 -3.12003 3.11668 -1.05787 1.03237 1.02788 3.13651 -1.05643 -3.01076 1.20271 -0.93772 -0.94730 -3.01702 1.12574 1.13290 -0.93682 -3.07724 2.98468 0.90286 -1.22152 0.95296 -1.12885 3.02995 -1.12484 3.07653 0.95215 1.07027 -1.01151 -3.06983 -3.03196 1.16944 -0.88887 -0.96337 -3.04515 1.17972 -3.12040 0.01423 -0.00687 3.12775 3.11534 -0.02301 0.00124 -3.13711 0.00472 3.13878 -3.12989 0.00417 0.00639 -3.13951 -3.13848 -0.00120 -3.14092 0.00299 0.00822 -3.13106 3.13533 -0.00858 -0.00195 3.13733 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000003 0.001290 0.000370 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.237115e-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 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 8 32 9 14 5 9 13 15 39 13 15 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 31 33 16 17 34 18 35 19 36 20 37 20 38 1.7641 1.4374 0.9656 1.4117 1.3962 1.3556 1.4813 1.3381 1.3281 1.0262 1.3333 1.3373 1.5506 1.5413 1.54 1.5385 1.5383 1.0942 1.0903 1.0947 1.0923 1.0933 1.0933 1.0924 1.0925 1.0931 1.0948 1.0937 1.0787 1.391 1.3897 1.0791 1.3924 1.0835 1.3934 1.0834 1.3925 1.0826 1.3913 1.0826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 9 5 5 9 4 4 15 13 8 8 8 10 10 11 2 2 2 7 7 9 3 3 3 4 4 8 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 6 3 3 16 5 5 6 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 32 14 9 13 13 15 39 39 15 10 11 12 11 12 12 7 9 21 9 21 21 4 8 22 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 33 33 16 17 17 6 34 34 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 108.9318 116.0235 122.8069 106.0506 130.6279 107.1316 118.5908 133.8126 104.8905 106.6908 112.9116 109.5708 108.7733 108.9976 109.7862 109.6468 108.7715 109.4513 117.1154 107.6348 103.9108 108.6567 106.7466 111.9421 112.8211 104.8249 111.9051 111.1455 111.361 109.9197 108.2753 107.9294 108.0911 109.118 112.6193 111.5694 106.9386 107.6139 108.7582 109.5842 111.5466 112.0898 107.7873 107.2905 108.3599 111.1029 122.06 126.8368 120.3432 118.235 121.403 110.7956 122.5599 126.6444 119.3546 120.2643 120.3798 119.4994 119.7389 120.7615 119.086 120.3711 120.5414 118.9535 120.4119 120.6342 119.0905 119.2083 121.7011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32 32 32 14 14 14 9 9 9 9 13 13 5 5 5 13 13 13 5 5 9 9 4 4 39 39 15 15 13 13 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 2 2 2 7 7 7 21 21 21 3 3 17 17 3 3 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 9 9 9 14 14 5 5 5 5 9 9 9 9 9 9 13 13 13 13 15 15 15 15 13 13 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 7 9 21 4 8 22 16 17 15 39 15 39 3 8 22 3 8 22 6 33 6 33 6 34 6 34 4 33 5 34 2 9 21 2 9 21 2 9 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 22 3 4 22 3 4 22 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 148.631 -82.1355 30.7765 -65.159 172.8967 50.1287 -71.9183 109.6398 174.2804 -12.4794 1.7148 174.955 -69.5643 48.6015 170.6115 101.0059 -140.8283 -18.8183 -1.5115 178.6716 -173.2731 6.9101 -1.3648 178.5485 -173.1301 6.7832 0.6901 -179.5039 0.4368 -179.4721 -66.2718 169.2086 52.7088 53.1665 -71.3531 172.147 175.8703 51.3507 -65.1491 -59.3424 61.4746 -178.7643 178.5717 -60.6113 59.1498 58.8919 179.7089 -60.53 -172.4977 68.9164 -53.7203 -54.2691 -172.855 64.5083 64.9187 -53.6671 -176.3039 171.0034 51.7232 -69.994 54.5947 -64.6855 173.5973 -64.4554 176.2645 54.5472 61.3335 -57.945 -175.8754 -173.7071 67.0145 -50.916 -55.1869 -174.4654 67.6041 -178.786 0.8132 -0.3943 179.205 178.4961 -1.3167 0.0715 -179.7413 0.2702 179.8377 -179.3285 0.239 0.3663 -179.8799 -179.8229 -0.069 -179.9607 0.1723 0.4726 -179.3945 179.6403 -0.4928 -0.113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 582 A 562 A 562 889 582 78 78 1758.2889773947 39 39 39 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 -0.0474893932 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 8.568966 0.000000 5.911167 2.776895 0.000000 6.654347 2.894270 2.350565 0.000000 7.318888 2.716536 3.022887 1.355552 0.000000 6.780278 4.779883 4.300026 2.202890 2.193952 0.000000 9.259144 2.443158 3.804388 3.201194 3.680909 4.978747 0.000000 8.120410 1.437363 2.368715 2.515671 3.013615 4.639405 1.550582 0.000000 6.673275 2.419832 1.411678 1.481348 2.491560 3.651320 2.635374 1.538344 0.000000 10.527141 2.921777 4.819623 4.613339 4.880713 6.409554 1.541269 2.480441 3.909694 0.000000 9.681540 2.911521 4.537015 3.123924 3.236721 4.306345 1.539964 2.575852 3.282469 2.504935 0.000000 9.110485 3.787758 4.268922 3.703670 4.579740 5.346026 1.538550 2.523823 3.025531 2.507291 2.518473 0.000000 6.286562 4.214933 3.347013 1.338078 2.151970 1.333273 4.150740 3.738018 2.562457 5.654456 3.839522 4.311149 0.000000 4.515331 4.115877 1.396216 2.881864 3.647928 4.310849 4.987619 3.674359 2.381549 6.124274 5.605556 5.198360 3.387354 0.000000 7.384073 4.010198 4.110989 2.159190 1.328131 1.337288 4.705038 4.258452 3.578438 5.965950 3.950514 5.446463 2.117146 4.409802 0.000000 4.021988 5.141048 2.417980 3.751254 4.775017 5.072249 5.522259 4.382704 3.081256 6.669003 6.292493 5.350012 3.986694 1.391019 5.450004 0.000000 4.022152 4.712079 2.390935 3.336685 3.701756 4.179906 5.944979 4.618392 3.361156 7.097078 6.308031 6.327889 3.643322 1.389699 4.187269 2.425014 0.000000 2.727589 6.434382 3.683942 4.765677 5.724084 5.631873 6.841328 5.738140 4.361655 8.039105 7.506781 6.589514 4.699516 2.402652 6.169945 1.392419 2.797857 0.000000 2.728225 6.098215 3.667979 4.450860 4.867160 4.848294 7.190942 5.923025 4.567543 8.400891 7.524004 7.410960 4.417622 2.404122 5.091726 2.800735 1.393387 2.431287 0.000000 1.764075 6.819454 4.147118 5.038132 5.743760 5.516800 7.557620 6.372316 4.950232 8.794099 8.034519 7.503313 4.871023 2.751261 5.998074 2.400647 2.398823 1.392522 1.391334 0.000000 8.198731 2.076264 2.488399 3.394785 3.992050 5.581954 2.151670 1.094236 2.091226 2.608820 3.491208 2.768776 4.572978 3.775638 5.259042 4.289007 4.878083 5.681174 6.140619 6.455796 0.000000 6.505304 3.379062 2.081280 2.051714 3.316966 3.934669 2.863537 2.192394 1.090260 4.202500 3.617934 2.656059 2.653520 2.623548 4.196953 2.807419 3.781928 4.043706 4.777491 4.861538 2.491709 0.000000 10.496540 3.314686 4.832420 5.103760 5.515293 7.073922 2.188869 2.715416 4.115314 1.094693 3.472477 2.750084 6.182729 6.120153 6.686413 6.529682 7.205188 7.912391 8.481502 8.770516 2.376386 4.307871 0.000000 10.837410 2.597297 4.984734 4.815758 4.790062 6.552901 2.189729 2.735571 4.240630 1.092257 2.762751 3.473327 5.956355 6.352994 5.894983 7.083547 7.177049 8.455536 8.536295 9.082117 2.954498 4.768465 1.772363 0.000000 11.374675 3.912434 5.798127 5.329175 5.598566 6.929534 2.172316 3.446791 4.764275 1.093276 2.729529 2.744412 6.227706 7.055462 6.554203 7.528989 8.037938 8.875447 9.314921 9.666800 3.625269 4.925506 1.769312 1.769154 0.000000 10.641041 3.872847 5.574840 4.143014 4.260764 5.102554 2.160927 3.505841 4.284757 2.677206 1.093292 2.783149 4.699422 6.633234 4.826099 7.229721 7.373408 8.435441 8.563505 9.019640 4.287369 4.472919 3.692753 3.019422 2.441608 0.000000 9.044290 3.384091 4.418011 2.558312 2.807214 3.380518 2.204292 2.931465 3.096772 3.478376 1.092419 2.745522 2.958303 5.269769 3.262188 5.911183 5.886727 7.010223 6.994484 7.473878 3.923442 3.311273 4.345782 3.803318 3.712133 1.756303 0.000000 9.934179 2.556534 4.656094 3.308738 2.972751 4.385847 2.191391 2.798796 3.607209 2.797790 1.092545 3.482461 4.156326 5.786272 3.705945 6.670710 6.314810 7.883641 7.587956 8.268748 3.760032 4.207330 3.807408 2.610222 3.140143 1.764040 1.776132 0.000000 10.101898 4.594648 5.352217 4.607867 5.384358 6.028582 2.165509 3.470565 4.084339 2.690247 2.785676 1.093094 5.099304 6.279842 6.146743 6.395124 7.389257 7.598630 8.458138 8.529989 3.708009 3.708520 3.009929 3.710735 2.470254 2.603940 3.102633 3.799273 0.000000 8.953936 4.081989 4.196095 4.216457 5.190902 6.045543 2.191577 2.716620 3.196862 2.802993 3.484635 1.094819 4.889786 5.088390 6.162987 5.056923 6.348670 6.312586 7.393224 7.357453 2.518244 2.701517 2.598353 3.803040 3.164258 3.797651 3.755908 4.343492 1.767669 0.000000 8.414711 4.149078 4.123630 3.226063 4.274263 4.623514 2.197469 2.871514 2.804777 3.477965 2.744034 1.093686 3.537311 4.815925 4.959544 4.878459 5.890099 6.001492 6.855480 6.883071 3.282906 2.201538 3.789943 4.343193 3.726478 3.109346 2.517087 3.749966 1.761151 1.774569 0.000000 8.378214 0.965639 2.625413 3.426630 3.254230 5.348277 3.225918 1.974615 2.763111 3.520453 3.865908 4.454719 4.760371 3.949144 4.557893 5.012833 4.498324 6.286513 5.884338 6.633553 2.180106 3.740905 3.666084 3.135988 4.575427 4.811671 4.312883 3.501798 5.317215 4.551108 4.833335 0.000000 5.935455 4.922371 3.672816 2.118132 3.183943 2.160057 4.493962 4.172923 2.885499 6.030072 4.368628 4.277966 1.078732 3.487618 3.169626 3.694520 3.923842 4.278097 4.484673 4.624473 4.855864 2.550254 6.454312 6.494855 6.547049 5.125252 3.464702 4.889085 5.038706 4.749436 3.338940 5.436464 0.000000 8.070064 4.574057 4.985561 3.191944 2.114471 2.162254 5.466898 5.066974 4.551720 6.595015 4.553464 6.340381 3.168871 5.296900 1.079091 6.411671 4.894229 7.077521 5.740461 6.767462 6.080967 5.241370 7.381165 6.380695 7.145521 5.344257 3.960312 4.102980 6.974564 7.100086 5.919580 5.086875 4.194400 0.000000 4.881274 5.135128 2.656156 4.005716 5.160067 5.552318 5.141831 4.147532 3.044445 6.203822 6.097378 4.757865 4.327794 2.151329 5.946607 1.083533 3.403636 2.153810 3.884172 3.388205 3.878820 2.510238 5.949743 6.743751 7.011821 6.949139 5.807782 6.601337 5.765342 4.301152 4.364103 5.053219 3.926016 6.960815 0.000000 4.886519 4.335960 2.603880 3.280227 3.231304 4.015625 5.906033 4.567137 3.518674 6.983435 6.113247 6.534644 3.742121 2.144423 3.706357 3.400091 1.083353 3.881065 2.158547 3.388989 4.951137 4.192793 7.189020 6.906252 7.938010 7.198918 5.750831 5.937464 7.570926 6.666430 6.179397 4.099571 4.291192 4.242888 4.288168 0.000000 2.865834 7.287507 4.566417 5.608839 6.663664 6.441540 7.453674 6.457618 5.126594 8.630064 8.190627 7.004106 5.455417 3.388271 7.090500 2.152938 3.880415 1.082594 3.409848 2.154825 6.311983 4.628102 8.430401 9.140944 9.413318 9.055519 7.685628 8.665449 7.956388 6.632765 6.391444 7.158605 4.867761 8.028911 2.487756 4.963643 0.000000 2.869041 6.754849 4.542482 5.127156 5.320492 5.187591 8.011942 6.744347 5.432095 9.217240 8.214884 8.327975 5.016796 3.389336 5.361276 3.883308 2.154240 3.410678 1.082594 2.154728 7.030737 5.730735 9.356546 9.270604 10.134066 9.261909 7.656081 8.181624 9.362737 8.376061 7.760380 6.524676 5.181774 5.838597 4.966746 2.495508 4.301384 0.000000 7.919642 1.973727 3.057712 2.054712 1.026152 3.204087 3.492788 2.723393 2.681378 4.432436 3.159533 4.661982 3.112386 3.958173 2.168859 5.173776 4.061379 6.231392 5.344944 6.283801 3.658975 3.674616 5.057671 4.147915 5.223113 4.192684 3.079626 2.637617 5.453032 5.217933 4.595479 2.476577 4.092570 2.626528 5.496038 3.455797 7.192885 5.792012 0.000000 C14H19ClN3O2(1+) 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2/rA:39nClOONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;s5;/rC:5.6821,-.2335,-.4303;-2.5981,-.1921,1.7753;-.0175,-.8672,1.0034;-.8689,.9223,-.2607;-1.2472,1.8692,.6325;-.3004,2.8946,-1.0603;-3.5591,-.8085,-.3847;-2.3455,-.9365,.5719;-.9696,-.5293,.0174;-4.7401,-1.5236,.3003;-3.956,.6543,-.6571;-3.2456,-1.519,-1.7129;-.2794,1.5777,-1.2674;1.3219,-.7206,.6373;-.9102,3.0472,.1201;1.9043,-1.6038,-.2658;2.0551,.3044,1.2231;3.2484,-1.4539,-.597;3.4023,.4552,.9006;3.9795,-.4242,-.01;-2.2271,-1.9963,.8171;-.7566,-1.0116,-.9369;-4.5082,-2.5765,.4895;-4.9925,-1.0519,1.2526;-5.6233,-1.4838,-.3429;-4.8906,.6721,-1.2241;-3.2119,1.1875,-1.2532;-4.1223,1.205,.2717;-4.1504,-1.569,-2.3241;-2.8962,-2.5434,-1.5481;-2.4887,-.9864,-2.2956;-2.1523,-.628,2.5127;.1411,1.0632,-2.1172;-1.1201,3.9798,.6208;1.3185,-2.4043,-.7018;1.5753,.9744,1.9263;3.719,-2.1335,-1.2961;3.9879,1.2473,1.3497;-1.7936,1.581,1.4519; 0.6429897 0.1624779 0.1479082 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= 562 RedAO= T EigKep= 1.49D-06 NBF= 562 NBsUse= 562 1.00D-06 EigRej= -1.00D+00 NBFU= 562 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= 577 577 577 577 577 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1319.97089974712 -1319.97089975 1 1.315152664899e+03 -6.589171796826e+03 2.195810477950e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414888967 LenY= 1414549661 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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 12071 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 3.78D-14 1.00D-09 XBig12= 1.97D+02 6.97D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.78D-14 1.00D-09 XBig12= 2.77D+01 1.35D+00. 117 vectors produced by pass 2 Test12= 3.78D-14 1.00D-09 XBig12= 2.25D-01 4.58D-02. 117 vectors produced by pass 3 Test12= 3.78D-14 1.00D-09 XBig12= 8.12D-04 3.04D-03. 117 vectors produced by pass 4 Test12= 3.78D-14 1.00D-09 XBig12= 2.21D-06 2.03D-04. 101 vectors produced by pass 5 Test12= 3.78D-14 1.00D-09 XBig12= 4.91D-09 9.17D-06. 35 vectors produced by pass 6 Test12= 3.78D-14 1.00D-09 XBig12= 7.09D-12 2.70D-07. 3 vectors produced by pass 7 Test12= 3.78D-14 1.00D-09 XBig12= 6.71D-15 6.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 724 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 262.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.295 11.860 258.392 -22.871 20.722 228.411 314.021 15.135 292.429 -32.316 26.978 268.570 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT69459.300S 2024-12-24T03:35:08.000 -101.56850 -19.18885 -19.16137 -14.47401 -14.46428 -14.37023 -10.32116 -10.30637 -10.30593 -10.26033 -10.25948 -10.25569 -10.20655 -10.20610 -10.20511 -10.20447 -10.20358 -10.16847 -10.16610 -10.16222 -9.48306 -7.24758 -7.23796 -7.23759 -1.17638 -1.11023 -1.06123 -0.97821 -0.93589 -0.91133 -0.86025 -0.84234 -0.79686 -0.78364 -0.74290 -0.72125 -0.70591 -0.69776 -0.69708 -0.68867 -0.65328 -0.64341 -0.60600 -0.57783 -0.57253 -0.56075 -0.54833 -0.54288 -0.52531 -0.50925 -0.49952 -0.49860 -0.49204 -0.47679 -0.46819 -0.45454 -0.44803 -0.44233 -0.43379 -0.41342 -0.40241 -0.39902 -0.39676 -0.39398 -0.38513 -0.37753 -0.37072 -0.35938 -0.35613 -0.35214 -0.34970 -0.34267 -0.34144 -0.33310 -0.33142 -0.31806 -0.28826 -0.26499 -0.08297 -0.04540 -0.04046 -0.02218 -0.01307 -0.00217 0.00115 0.00387 0.01006 0.01856 0.02489 0.02512 0.02805 0.03216 0.04008 0.04285 0.04555 0.04674 0.05244 0.05739 0.06072 0.06345 0.06497 0.06744 0.07157 0.07551 0.08229 0.08276 0.09019 0.09259 0.09765 0.09984 0.10158 0.10543 0.11065 0.11134 0.11384 0.11772 0.12085 0.12237 0.12465 0.13289 0.13545 0.13944 0.14160 0.14340 0.14659 0.14912 0.15024 0.15417 0.16041 0.16182 0.16538 0.17067 0.17287 0.17579 0.17881 0.18222 0.18614 0.18675 0.19038 0.19134 0.19361 0.19706 0.19830 0.19911 0.20758 0.20801 0.21082 0.21418 0.21766 0.21858 0.22012 0.22528 0.22587 0.23090 0.23323 0.23467 0.23831 0.24002 0.24376 0.24725 0.24925 0.25248 0.25360 0.26088 0.26132 0.26592 0.26756 0.27017 0.27826 0.28094 0.28568 0.28608 0.29308 0.29416 0.30140 0.30337 0.30871 0.31255 0.32300 0.32595 0.32652 0.33189 0.33657 0.34085 0.34234 0.34450 0.35304 0.35873 0.36138 0.36593 0.37658 0.38135 0.39069 0.40202 0.40904 0.41223 0.41945 0.42623 0.43663 0.44470 0.44907 0.45451 0.45998 0.46275 0.47189 0.48189 0.49407 0.49749 0.51008 0.51188 0.53004 0.53653 0.54254 0.54481 0.54971 0.55440 0.56170 0.56363 0.57718 0.58037 0.58473 0.59272 0.59490 0.59817 0.60212 0.60560 0.61551 0.62622 0.62836 0.63801 0.64216 0.64778 0.65323 0.65751 0.66199 0.66758 0.67195 0.67871 0.68547 0.68972 0.69762 0.70122 0.70333 0.70608 0.71254 0.71458 0.71893 0.72278 0.72757 0.73462 0.74179 0.74668 0.75878 0.76594 0.77501 0.78082 0.79144 0.79939 0.81384 0.81798 0.82306 0.83104 0.83716 0.84216 0.84665 0.85181 0.85667 0.85975 0.86394 0.86716 0.88034 0.88737 0.90117 0.90169 0.92081 0.92487 0.93248 0.94172 0.94556 0.95027 0.96065 0.97292 0.98349 0.99476 0.99894 1.00929 1.02369 1.03491 1.03950 1.04695 1.05197 1.06277 1.07005 1.08723 1.09672 1.10834 1.12309 1.13777 1.14249 1.15072 1.16917 1.18656 1.19001 1.19659 1.20721 1.21907 1.22957 1.24447 1.24898 1.27453 1.28486 1.29758 1.30175 1.31132 1.32622 1.34553 1.36080 1.37506 1.38727 1.39912 1.41299 1.43798 1.44159 1.45887 1.47072 1.47744 1.48471 1.49573 1.49836 1.50112 1.51194 1.51800 1.53272 1.53653 1.54141 1.55617 1.56108 1.56461 1.58549 1.58751 1.59795 1.60573 1.61065 1.61425 1.63087 1.63350 1.64646 1.65129 1.65760 1.67380 1.68336 1.68473 1.68886 1.70096 1.70634 1.71096 1.71863 1.73196 1.73525 1.73970 1.74639 1.75536 1.75725 1.76516 1.77785 1.79558 1.81183 1.82758 1.83072 1.83571 1.84047 1.84906 1.85760 1.88825 1.89404 1.89761 1.90401 1.91359 1.92442 1.93261 1.94742 1.95951 1.96965 1.98639 1.99741 2.01052 2.02094 2.03057 2.04562 2.04855 2.05421 2.06103 2.07292 2.07950 2.08891 2.10211 2.11418 2.13199 2.14891 2.17004 2.18536 2.19324 2.20847 2.22492 2.23824 2.24955 2.26685 2.26901 2.27992 2.28595 2.29084 2.30315 2.31691 2.36213 2.38418 2.39154 2.40207 2.41630 2.42748 2.42875 2.43609 2.44107 2.45730 2.47963 2.49189 2.51825 2.52477 2.52917 2.53112 2.53369 2.54047 2.55212 2.57493 2.59535 2.60017 2.60288 2.61841 2.62284 2.62713 2.64661 2.65072 2.66758 2.67338 2.68275 2.69029 2.70634 2.71741 2.72993 2.73754 2.74934 2.75452 2.76802 2.77137 2.77276 2.78257 2.78458 2.81144 2.81376 2.82360 2.83964 2.84776 2.86292 2.86713 2.87717 2.88421 2.90691 2.92277 2.92484 2.94162 2.94815 2.98220 2.98945 3.01412 3.02158 3.03790 3.06872 3.07808 3.08259 3.11164 3.12174 3.14681 3.15991 3.16522 3.18506 3.20102 3.20525 3.25399 3.26457 3.28289 3.28592 3.31711 3.34067 3.35996 3.39182 3.43115 3.48811 3.49663 3.60486 3.61616 3.63434 3.65504 3.69265 3.76340 3.76542 3.77687 3.78284 3.79005 3.79563 3.82259 3.83010 3.84897 3.88066 3.89431 3.90394 3.93742 3.95170 3.97373 4.04284 4.12567 4.13107 4.14214 4.14988 4.22479 4.27722 4.29059 4.33359 4.46229 4.74202 4.81646 4.82216 5.09493 5.18304 5.19071 5.42102 5.42752 5.43743 5.64495 5.78345 9.76878 23.55318 23.74937 23.79157 23.81033 23.88052 23.89118 23.91434 23.94770 23.97676 23.98212 24.00114 24.02950 24.07767 24.16119 25.82960 26.11688 26.60337 35.45471 35.48902 35.65715 49.93905 49.96466 215.76041 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 Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.336026 -0.351223 0.005938 0.469694 -0.416303 -0.112035 0.582264 0.492161 -1.216892 -0.600603 -0.672722 -0.608813 0.000783 -0.249018 -0.018144 0.119064 -0.289535 -0.608550 -0.577536 0.832142 0.209721 0.251333 0.152854 0.162301 0.160808 0.172157 0.163311 0.176674 0.171443 0.166519 0.149618 0.323949 0.234694 0.225436 0.177022 0.175238 0.189928 0.189175 0.431120 1.00000 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 Cl O O N N N C C C C C C C C C C C C C C 0.336026 -0.027275 0.005938 0.469694 0.014817 -0.112035 0.582264 0.701882 -0.965560 -0.124640 -0.160579 -0.121231 0.235477 -0.249018 0.207292 0.296086 -0.114297 -0.418622 -0.388362 0.832142 1.00000 -2.78815418e+00 7.93850611e-01 4.44329886e-01 2.99294654e+02 1.18595746e+01 2.58392467e+02 -2.28708165e+01 2.07224594e+01 2.28410876e+02 -8.1849 -0.0009 -0.0007 0.0010 10.4515 17.3937 30.9910 40.3573 45.9591 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.5730 39.7356 45.1774 63.6684 84.3269 101.4662 122.9873 128.3517 171.5594 196.2777 221.1436 249.6968 272.4041 289.7242 296.3291 312.5849 329.5315 335.2234 344.6351 378.7206 388.4974 406.2281 411.3643 428.5564 444.3804 464.8278 485.3064 545.5938 553.3208 610.5426 641.9490 649.8646 655.6963 688.4770 727.2625 732.5240 775.6986 815.8409 829.7667 847.7119 864.7361 906.1306 911.8428 939.7066 947.3221 951.3814 965.0792 966.8341 977.5725 984.9733 986.1380 1026.0511 1031.0247 1048.4137 1058.1042 1066.4184 1091.5647 1092.1393 1127.6474 1128.9761 1174.9992 1187.7152 1189.9130 1222.9895 1234.0588 1256.3274 1263.8335 1275.0554 1295.7774 1315.0877 1320.3864 1349.7665 1359.9740 1381.8209 1393.9382 1403.4479 1406.3785 1411.6571 1428.4407 1435.3654 1469.5541 1478.8049 1485.3462 1488.3232 1506.6016 1512.5536 1513.5958 1522.7603 1536.5006 1541.1482 1622.9671 1624.1400 3019.3416 3024.5397 3035.5110 3057.2309 3084.1067 3087.4132 3091.2902 3095.3454 3103.7457 3107.0883 3120.5193 3188.7919 3194.9353 3205.8248 3209.3910 3271.8779 3280.4147 3398.3197 3802.1487 5.4532 7.2464 4.1437 5.0303 3.7135 4.1892 4.2698 5.6083 6.1463 5.1211 3.4730 1.0942 2.9217 3.2924 3.6096 2.2977 2.5566 1.5388 1.7870 1.6537 1.8191 2.6232 3.9789 3.0033 4.5032 4.5765 3.2578 3.0012 3.1173 4.6835 7.1339 3.0600 4.9008 4.2032 1.3160 3.0803 3.7519 4.3097 1.2956 2.2882 2.5341 2.9516 1.4854 1.4030 1.7154 1.7023 1.7314 3.3388 1.3191 1.5983 1.8598 3.4149 2.3698 1.9727 2.2395 2.5884 2.2837 2.8825 1.5338 1.3206 1.7860 1.2341 1.3906 3.5006 2.2148 2.3888 3.9186 1.7920 1.9467 6.5656 1.3525 1.2975 2.1962 3.0403 1.4867 1.2271 1.3154 1.2407 2.9361 1.2394 1.9261 1.0482 1.0489 1.0463 1.0594 1.8607 1.1834 1.0627 3.2914 3.0329 6.4879 6.5637 1.0359 1.0365 1.0363 1.0857 1.1023 1.1017 1.1017 1.1011 1.1019 1.1026 1.0869 1.0906 1.0902 1.0956 1.0959 1.1031 1.1049 1.0897 1.0671 0.0026 0.0067 0.0050 0.0120 0.0156 0.0254 0.0381 0.0544 0.1066 0.1162 0.1001 0.0402 0.1277 0.1628 0.1868 0.1323 0.1636 0.1019 0.1251 0.1398 0.1618 0.2550 0.3967 0.3250 0.5239 0.5826 0.4521 0.5264 0.5623 1.0286 1.7321 0.7614 1.2414 1.1738 0.4101 0.9738 1.3301 1.6901 0.5256 0.9688 1.1165 1.4279 0.7276 0.7299 0.9070 0.9078 0.9501 1.8388 0.7427 0.9136 1.0656 2.1182 1.4842 1.2775 1.4772 1.7344 1.6032 2.0257 1.1492 0.9917 1.4528 1.0257 1.1600 3.0848 1.9873 2.2215 3.6877 1.7165 1.9258 6.6902 1.3893 1.3927 2.3933 3.4204 1.7020 1.4240 1.5329 1.4567 3.5298 1.5044 2.4508 1.3506 1.3634 1.3655 1.4169 2.5081 1.5974 1.4519 4.5782 4.2442 10.0688 10.2010 5.5639 5.5865 5.6259 5.9790 6.1776 6.1872 6.2027 6.2157 6.2543 6.2715 6.2358 6.5340 6.5567 6.6340 6.6509 6.9573 7.0056 7.4144 9.0886 0.9034 1.2651 1.0552 0.5777 2.9434 4.0547 6.8780 2.9307 14.5849 28.7330 2.6547 1.2885 6.5769 6.2729 4.3192 6.3536 1.4986 0.7681 1.1287 82.6264 82.1172 20.7700 21.5057 0.0810 6.7400 15.5512 1.0247 20.6395 43.9024 4.9881 0.7695 138.2948 23.6870 26.7792 99.3983 29.7856 35.1203 55.0137 1.3692 65.4451 43.9569 40.8844 23.9392 0.5840 1.5862 3.7182 13.7773 8.2031 11.8197 28.5251 48.3946 104.7845 46.2693 40.8218 41.2456 196.5099 55.6294 59.2405 153.4177 34.5066 56.0815 48.3327 55.0276 217.6397 20.7294 3.1404 53.1267 24.1493 28.3355 3.1087 2.0782 4.5132 22.7900 156.1285 6.8568 8.6559 0.6069 15.4002 3.2359 4.7762 48.2330 3.2941 2.8336 2.0652 15.4672 141.9950 95.3378 21.8971 57.8708 29.8507 2.1875 2.7621 36.1943 42.3073 20.8369 11.8913 25.0590 48.2169 30.1191 72.6856 34.7355 49.9025 1.2528 2.7184 1.3937 0.0614 0.1464 29.9263 26.3310 682.2618 153.8940 -0.00 0.14 0.09 0.06 0.00 0.01 -0.01 -0.12 -0.08 0.03 -0.08 -0.05 0.11 -0.06 -0.04 0.08 -0.11 -0.08 -0.06 0.05 0.05 -0.03 -0.01 -0.00 -0.03 -0.08 -0.05 -0.08 0.14 0.12 0.02 0.07 0.05 -0.17 0.01 0.05 0.01 -0.11 -0.08 -0.02 -0.06 -0.06 0.14 -0.08 -0.05 0.02 0.04 -0.14 -0.05 -0.10 0.06 0.03 0.11 -0.09 -0.05 -0.03 0.10 -0.01 0.06 0.03 -0.07 -0.02 -0.00 -0.08 -0.08 -0.06 -0.13 0.13 0.13 -0.01 0.17 0.12 -0.10 0.17 0.15 -0.01 0.12 0.10 0.02 0.01 0.01 0.10 0.10 0.05 -0.20 0.07 0.09 -0.23 -0.01 0.05 -0.15 -0.05 0.01 0.08 -0.01 -0.01 -0.04 -0.12 -0.10 0.19 -0.07 -0.05 0.05 0.07 -0.23 -0.08 -0.18 0.11 0.06 0.19 -0.15 -0.08 -0.06 0.19 0.13 -0.04 -0.02 -0.13 0.17 -0.16 -0.07 0.03 -0.02 -0.03 -0.09 0.09 0.07 -0.05 0.06 0.10 -0.03 0.05 0.16 -0.08 0.05 0.02 0.04 -0.06 -0.03 0.00 0.01 0.01 -0.05 0.06 -0.04 0.08 -0.11 0.09 0.05 -0.09 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0.749 1.516 1.044 21 0.757 1.495 1.006 22 0.771 1.457 0.940 23 0.775 1.446 0.922 24 0.790 1.408 0.863 25 0.804 1.373 0.813 26 0.822 1.328 0.752 27 0.841 1.283 0.696 28 0.901 1.149 0.553 29 0.909 1.132 0.537 30 0.970 1.010 0.432 0.105637e+23 22.023815 50.711708 0.755430e+07 6.878194 15.837627 0.100000e+01 0.000000 0.000000 0.200285e+09 8.301648 19.115251 0.698188e+07 6.843973 15.758829 ctanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.0868 2.0178 1.1294 7.4545 -121.7941 -105.4852 -113.7285 -2.7586 -0.5462 13.1265 -8.1248 8.1840 -0.0592 -2.7586 -0.5462 13.1265 -103.3856 30.1112 23.5047 -28.6453 3.1864 0.6626 -12.1659 1.3751 34.7572 8.3417 -7712.5148 -1383.5369 -695.6061 57.2133 59.6805 -99.6434 144.7443 -67.2785 8.2269 -1434.5155 -1343.0506 -388.5149 61.3169 -54.6561 6.7560 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1319.9708997 2.748E-9 1.05E-5 0.3216195 0.3406242 -1319.6302756 -1319.6293314 -1319.6971615 -3.7883164,8.2225365,-4.4342201,6.1863279,1.699281,6.6633806 C01[X(C14H19Cl1N3O2)] -2.9281442 -0.1435679 -0.0824098 -1.0003751 0.2492301 -0.170512 0.2783107 -0.205813 0.0343729 -0.2071695 0.0385646 -0.1336535 -0.7133986 0.1336529 -0.2137032 0.0666242 -0.878764 -0.2266112 -0.2856141 -0.2241287 -1.0804231 -2.0647146 0.2576672 0.2402299 0.5646164 -0.752104 0.0064748 0.2268033 0.1636265 -0.6743132 -0.2439953 0.1080493 0.0934124 -0.0292881 -0.9678678 0.5659083 0.2973105 0.363561 -0.2288056 -0.2350712 0.2273564 -0.3379309 0.1310065 -0.0410273 0.1251507 -0.3452837 0.3257038 -0.8139964 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AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2/rA:39nClOONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;s5;/rC:5.466,-1.0591,.0612;-2.7923,.4831,-1.6268;-.0552,.6439,-1.1871;-1.1503,-.5266,.5321;-1.8367,-1.5281,-.0707;-.9686,-2.3363,1.775;-3.3332,1.808,.3533;-2.2394,1.3985,-.6665;-.942,.7971,-.0994;-4.3857,2.6187,-.4281;-4.0255,.5983,1.0081;-2.7151,2.7052,1.4396;-.6191,-1.0568,1.64;1.2461,.2526,-.8662;-1.7267,-2.6002,.7055;2.116,1.145,-.2482;1.6501,-1.0317,-1.2102;3.4171,.7413,.0396;2.953,-1.4391,-.9308;3.8179,-.5472,-.3044;-1.9066,2.3066,-1.1783;-.5163,1.4183,.6889;-3.9385,3.5047,-.89;-4.8468,2.0179,-1.2151;-5.1754,2.9546,.2493;-4.8684,.9501,1.6091;-3.3631,.0482,1.6803;-4.4192,-.0931,.2593;-3.5085,3.1235,2.0646;-2.1584,3.5404,1.0025;-2.0416,2.1494,2.0981;-2.3439,.6078,-2.4729;.0027,-.4822,2.3084;-2.2026,-3.5395,.4693;1.7853,2.1464,.0004;.9515,-1.7033,-1.6945;4.1087,1.4232,.5179;3.284,-2.4356,-1.1942;-2.3903,-1.3101,-.9067; Gaussian 16 24-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H19ClN3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2/rA:39nClOONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;s5;/rC:5.466,-1.0591,.0612;-2.7923,.4831,-1.6268;-.0552,.6439,-1.1871;-1.1503,-.5266,.5321;-1.8367,-1.5281,-.0707;-.9686,-2.3363,1.775;-3.3332,1.808,.3533;-2.2394,1.3984,-.6665;-.942,.7971,-.0994;-4.3857,2.6187,-.4281;-4.0255,.5983,1.0081;-2.7151,2.7052,1.4396;-.6191,-1.0568,1.64;1.2461,.2526,-.8662;-1.7267,-2.6002,.7055;2.116,1.145,-.2482;1.6501,-1.0317,-1.2102;3.4171,.7413,.0396;2.953,-1.4391,-.9308;3.8179,-.5472,-.3044;-1.9066,2.3066,-1.1783;-.5163,1.4183,.6889;-3.9385,3.5047,-.89;-4.8468,2.0179,-1.2151;-5.1754,2.9546,.2493;-4.8684,.9501,1.6091;-3.3631,.0482,1.6803;-4.4192,-.0931,.2593;-3.5085,3.1235,2.0646;-2.1584,3.5404,1.0025;-2.0416,2.1494,2.0981;-2.3439,.6078,-2.4729;.0027,-.4822,2.3084;-2.2026,-3.5395,.4693;1.7853,2.1464,.0004;.9515,-1.7033,-1.6945;4.1087,1.4232,.5179;3.284,-2.4356,-1.1942;-2.3903,-1.3101,-.9067; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction triadimenol_RR CONF9 octanol 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 582 A 562 A 562 889 582 78 78 1758.2889773947 39 39 39 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 -0.0474893932 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.568966 0.000000 5.911167 2.776895 0.000000 6.654347 2.894270 2.350565 0.000000 7.318888 2.716536 3.022887 1.355552 0.000000 6.780278 4.779883 4.300026 2.202890 2.193952 0.000000 9.259144 2.443158 3.804388 3.201194 3.680909 4.978747 0.000000 8.120410 1.437363 2.368715 2.515671 3.013615 4.639405 1.550582 0.000000 6.673275 2.419832 1.411678 1.481348 2.491560 3.651320 2.635374 1.538344 0.000000 10.527141 2.921777 4.819623 4.613339 4.880713 6.409554 1.541269 2.480441 3.909694 0.000000 9.681540 2.911521 4.537015 3.123924 3.236721 4.306345 1.539964 2.575852 3.282469 2.504935 0.000000 9.110485 3.787758 4.268922 3.703670 4.579740 5.346026 1.538550 2.523823 3.025531 2.507291 2.518473 0.000000 6.286562 4.214933 3.347013 1.338078 2.151970 1.333273 4.150740 3.738018 2.562457 5.654456 3.839522 4.311149 0.000000 4.515331 4.115877 1.396216 2.881864 3.647928 4.310849 4.987619 3.674359 2.381549 6.124274 5.605556 5.198360 3.387354 0.000000 7.384073 4.010198 4.110989 2.159190 1.328131 1.337288 4.705038 4.258452 3.578438 5.965950 3.950514 5.446463 2.117146 4.409802 0.000000 4.021988 5.141048 2.417980 3.751254 4.775017 5.072249 5.522259 4.382704 3.081256 6.669003 6.292493 5.350012 3.986694 1.391019 5.450004 0.000000 4.022152 4.712079 2.390935 3.336685 3.701756 4.179906 5.944979 4.618392 3.361156 7.097078 6.308031 6.327889 3.643322 1.389699 4.187269 2.425014 0.000000 2.727589 6.434382 3.683942 4.765677 5.724084 5.631873 6.841328 5.738140 4.361655 8.039105 7.506781 6.589514 4.699516 2.402652 6.169945 1.392419 2.797857 0.000000 2.728225 6.098215 3.667979 4.450860 4.867160 4.848294 7.190942 5.923025 4.567543 8.400891 7.524004 7.410960 4.417622 2.404122 5.091726 2.800735 1.393387 2.431287 0.000000 1.764075 6.819454 4.147118 5.038132 5.743760 5.516800 7.557620 6.372316 4.950232 8.794099 8.034519 7.503313 4.871023 2.751261 5.998074 2.400647 2.398823 1.392522 1.391334 0.000000 8.198731 2.076264 2.488399 3.394785 3.992050 5.581954 2.151670 1.094236 2.091226 2.608820 3.491208 2.768776 4.572978 3.775638 5.259042 4.289007 4.878083 5.681174 6.140619 6.455796 0.000000 6.505304 3.379062 2.081280 2.051714 3.316966 3.934669 2.863537 2.192394 1.090260 4.202500 3.617934 2.656059 2.653520 2.623548 4.196953 2.807419 3.781928 4.043706 4.777491 4.861538 2.491709 0.000000 10.496540 3.314686 4.832420 5.103760 5.515293 7.073922 2.188869 2.715416 4.115314 1.094693 3.472477 2.750084 6.182729 6.120153 6.686413 6.529682 7.205188 7.912391 8.481502 8.770516 2.376386 4.307871 0.000000 10.837410 2.597297 4.984734 4.815758 4.790062 6.552901 2.189729 2.735571 4.240630 1.092257 2.762751 3.473327 5.956355 6.352994 5.894983 7.083547 7.177049 8.455536 8.536295 9.082117 2.954498 4.768465 1.772363 0.000000 11.374675 3.912434 5.798127 5.329175 5.598566 6.929534 2.172316 3.446791 4.764275 1.093276 2.729529 2.744412 6.227706 7.055462 6.554203 7.528989 8.037938 8.875447 9.314921 9.666800 3.625269 4.925506 1.769312 1.769154 0.000000 10.641041 3.872847 5.574840 4.143014 4.260764 5.102554 2.160927 3.505841 4.284757 2.677206 1.093292 2.783149 4.699422 6.633234 4.826099 7.229721 7.373408 8.435441 8.563505 9.019640 4.287369 4.472919 3.692753 3.019422 2.441608 0.000000 9.044290 3.384091 4.418011 2.558312 2.807214 3.380518 2.204292 2.931465 3.096772 3.478376 1.092419 2.745522 2.958303 5.269769 3.262188 5.911183 5.886727 7.010223 6.994484 7.473878 3.923442 3.311273 4.345782 3.803318 3.712133 1.756303 0.000000 9.934179 2.556534 4.656094 3.308738 2.972751 4.385847 2.191391 2.798796 3.607209 2.797790 1.092545 3.482461 4.156326 5.786272 3.705945 6.670710 6.314810 7.883641 7.587956 8.268748 3.760032 4.207330 3.807408 2.610222 3.140143 1.764040 1.776132 0.000000 10.101898 4.594648 5.352217 4.607867 5.384358 6.028582 2.165509 3.470565 4.084339 2.690247 2.785676 1.093094 5.099304 6.279842 6.146743 6.395124 7.389257 7.598630 8.458138 8.529989 3.708009 3.708520 3.009929 3.710735 2.470254 2.603940 3.102633 3.799273 0.000000 8.953936 4.081989 4.196095 4.216457 5.190902 6.045543 2.191577 2.716620 3.196862 2.802993 3.484635 1.094819 4.889786 5.088390 6.162987 5.056923 6.348670 6.312586 7.393224 7.357453 2.518244 2.701517 2.598353 3.803040 3.164258 3.797651 3.755908 4.343492 1.767669 0.000000 8.414711 4.149078 4.123630 3.226063 4.274263 4.623514 2.197469 2.871514 2.804777 3.477965 2.744034 1.093686 3.537311 4.815925 4.959544 4.878459 5.890099 6.001492 6.855480 6.883071 3.282906 2.201538 3.789943 4.343193 3.726478 3.109346 2.517087 3.749966 1.761151 1.774569 0.000000 8.378214 0.965639 2.625413 3.426630 3.254230 5.348277 3.225918 1.974615 2.763111 3.520453 3.865908 4.454719 4.760371 3.949144 4.557893 5.012833 4.498324 6.286513 5.884338 6.633553 2.180106 3.740905 3.666084 3.135988 4.575427 4.811671 4.312883 3.501798 5.317215 4.551108 4.833335 0.000000 5.935455 4.922371 3.672816 2.118132 3.183943 2.160057 4.493962 4.172923 2.885499 6.030072 4.368628 4.277966 1.078732 3.487618 3.169626 3.694520 3.923842 4.278097 4.484673 4.624473 4.855864 2.550254 6.454312 6.494855 6.547049 5.125252 3.464702 4.889085 5.038706 4.749436 3.338940 5.436464 0.000000 8.070064 4.574057 4.985561 3.191944 2.114471 2.162254 5.466898 5.066974 4.551720 6.595015 4.553464 6.340381 3.168871 5.296900 1.079091 6.411671 4.894229 7.077521 5.740461 6.767462 6.080967 5.241370 7.381165 6.380695 7.145521 5.344257 3.960312 4.102980 6.974564 7.100086 5.919580 5.086875 4.194400 0.000000 4.881274 5.135128 2.656156 4.005716 5.160067 5.552318 5.141831 4.147532 3.044445 6.203822 6.097378 4.757865 4.327794 2.151329 5.946607 1.083533 3.403636 2.153810 3.884172 3.388205 3.878820 2.510238 5.949743 6.743751 7.011821 6.949139 5.807782 6.601337 5.765342 4.301152 4.364103 5.053219 3.926016 6.960815 0.000000 4.886519 4.335960 2.603880 3.280227 3.231304 4.015625 5.906033 4.567137 3.518674 6.983435 6.113247 6.534644 3.742121 2.144423 3.706357 3.400091 1.083353 3.881065 2.158547 3.388989 4.951137 4.192793 7.189020 6.906252 7.938010 7.198918 5.750831 5.937464 7.570926 6.666430 6.179397 4.099571 4.291192 4.242888 4.288168 0.000000 2.865834 7.287507 4.566417 5.608839 6.663664 6.441540 7.453674 6.457618 5.126594 8.630064 8.190627 7.004106 5.455417 3.388271 7.090500 2.152938 3.880415 1.082594 3.409848 2.154825 6.311983 4.628102 8.430401 9.140944 9.413318 9.055519 7.685628 8.665449 7.956388 6.632765 6.391444 7.158605 4.867761 8.028911 2.487756 4.963643 0.000000 2.869041 6.754849 4.542482 5.127156 5.320492 5.187591 8.011942 6.744347 5.432095 9.217240 8.214884 8.327975 5.016796 3.389336 5.361276 3.883308 2.154240 3.410678 1.082594 2.154728 7.030737 5.730735 9.356546 9.270604 10.134066 9.261909 7.656081 8.181624 9.362737 8.376061 7.760380 6.524676 5.181774 5.838597 4.966746 2.495508 4.301384 0.000000 7.919642 1.973727 3.057712 2.054712 1.026152 3.204087 3.492788 2.723393 2.681378 4.432436 3.159533 4.661982 3.112386 3.958173 2.168859 5.173776 4.061379 6.231392 5.344944 6.283801 3.658975 3.674616 5.057671 4.147915 5.223113 4.192684 3.079626 2.637617 5.453032 5.217933 4.595479 2.476577 4.092570 2.626528 5.496038 3.455797 7.192885 5.792012 0.000000 C14H19ClN3O2(1+) 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2/rA:39nClOONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;s5;/rC:5.6821,-.2335,-.4303;-2.5981,-.1921,1.7753;-.0175,-.8672,1.0034;-.8689,.9223,-.2607;-1.2472,1.8692,.6325;-.3004,2.8946,-1.0603;-3.5591,-.8085,-.3847;-2.3455,-.9365,.5719;-.9696,-.5293,.0174;-4.7401,-1.5236,.3003;-3.956,.6543,-.6571;-3.2456,-1.519,-1.7129;-.2794,1.5777,-1.2674;1.3219,-.7206,.6373;-.9102,3.0472,.1201;1.9043,-1.6038,-.2658;2.0551,.3044,1.2231;3.2484,-1.4539,-.597;3.4023,.4552,.9006;3.9795,-.4242,-.01;-2.2271,-1.9963,.8171;-.7566,-1.0116,-.9369;-4.5082,-2.5765,.4895;-4.9925,-1.0519,1.2526;-5.6233,-1.4838,-.3429;-4.8906,.6721,-1.2241;-3.2119,1.1875,-1.2532;-4.1223,1.205,.2717;-4.1504,-1.569,-2.3241;-2.8962,-2.5434,-1.5481;-2.4887,-.9864,-2.2956;-2.1523,-.628,2.5127;.1411,1.0632,-2.1172;-1.1201,3.9798,.6208;1.3185,-2.4043,-.7018;1.5753,.9744,1.9263;3.719,-2.1335,-1.2961;3.9879,1.2473,1.3497;-1.7936,1.581,1.4519; 0.6429897 0.1624779 0.1479082 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= 562 RedAO= T EigKep= 1.49D-06 NBF= 562 NBsUse= 562 1.00D-06 EigRej= -1.00D+00 NBFU= 562 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= 577 577 577 577 577 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1319.97089974709 -1319.97089975 1 1.315152665013e+03 -6.589171797265e+03 2.195810478276e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414888967 LenY= 1414549661 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. PT605.100S 2024-12-24T03:36:26.000 -101.56850 -19.18885 -19.16137 -14.47401 -14.46428 -14.37023 -10.32116 -10.30637 -10.30593 -10.26033 -10.25948 -10.25569 -10.20655 -10.20610 -10.20511 -10.20447 -10.20358 -10.16847 -10.16610 -10.16222 -9.48306 -7.24758 -7.23796 -7.23759 -1.17638 -1.11023 -1.06123 -0.97821 -0.93589 -0.91133 -0.86025 -0.84234 -0.79686 -0.78364 -0.74290 -0.72125 -0.70591 -0.69776 -0.69708 -0.68867 -0.65328 -0.64341 -0.60600 -0.57783 -0.57253 -0.56075 -0.54833 -0.54288 -0.52531 -0.50925 -0.49952 -0.49860 -0.49204 -0.47679 -0.46819 -0.45454 -0.44803 -0.44233 -0.43379 -0.41342 -0.40241 -0.39902 -0.39676 -0.39398 -0.38513 -0.37753 -0.37072 -0.35938 -0.35613 -0.35214 -0.34970 -0.34267 -0.34144 -0.33310 -0.33142 -0.31806 -0.28826 -0.26499 -0.08297 -0.04540 -0.04046 -0.02218 -0.01307 -0.00217 0.00115 0.00387 0.01006 0.01856 0.02489 0.02512 0.02805 0.03216 0.04008 0.04285 0.04555 0.04674 0.05244 0.05739 0.06072 0.06345 0.06497 0.06744 0.07157 0.07551 0.08229 0.08276 0.09019 0.09259 0.09765 0.09984 0.10158 0.10543 0.11065 0.11134 0.11384 0.11772 0.12085 0.12237 0.12465 0.13289 0.13545 0.13944 0.14160 0.14340 0.14659 0.14912 0.15024 0.15417 0.16041 0.16182 0.16538 0.17067 0.17287 0.17579 0.17881 0.18222 0.18614 0.18675 0.19038 0.19134 0.19361 0.19706 0.19830 0.19911 0.20758 0.20801 0.21082 0.21418 0.21766 0.21858 0.22012 0.22528 0.22587 0.23090 0.23323 0.23467 0.23831 0.24002 0.24376 0.24725 0.24925 0.25248 0.25360 0.26088 0.26132 0.26592 0.26756 0.27017 0.27826 0.28094 0.28568 0.28608 0.29308 0.29416 0.30140 0.30337 0.30871 0.31255 0.32300 0.32595 0.32652 0.33189 0.33657 0.34085 0.34234 0.34450 0.35304 0.35873 0.36138 0.36593 0.37658 0.38135 0.39069 0.40202 0.40904 0.41223 0.41945 0.42623 0.43663 0.44470 0.44907 0.45451 0.45998 0.46275 0.47189 0.48189 0.49407 0.49749 0.51008 0.51188 0.53004 0.53653 0.54254 0.54481 0.54971 0.55440 0.56170 0.56363 0.57718 0.58037 0.58473 0.59272 0.59490 0.59817 0.60212 0.60560 0.61551 0.62622 0.62836 0.63801 0.64216 0.64778 0.65323 0.65751 0.66199 0.66758 0.67195 0.67871 0.68547 0.68972 0.69762 0.70122 0.70333 0.70608 0.71254 0.71458 0.71893 0.72278 0.72757 0.73462 0.74179 0.74668 0.75878 0.76594 0.77501 0.78082 0.79144 0.79939 0.81384 0.81798 0.82306 0.83104 0.83716 0.84216 0.84665 0.85181 0.85667 0.85975 0.86394 0.86716 0.88034 0.88737 0.90117 0.90169 0.92081 0.92487 0.93248 0.94172 0.94556 0.95027 0.96065 0.97292 0.98349 0.99476 0.99894 1.00929 1.02369 1.03491 1.03950 1.04695 1.05197 1.06277 1.07005 1.08723 1.09672 1.10834 1.12309 1.13777 1.14249 1.15072 1.16917 1.18656 1.19001 1.19659 1.20721 1.21907 1.22957 1.24447 1.24898 1.27453 1.28486 1.29758 1.30175 1.31132 1.32622 1.34553 1.36080 1.37506 1.38727 1.39912 1.41299 1.43798 1.44159 1.45887 1.47072 1.47744 1.48471 1.49573 1.49836 1.50112 1.51194 1.51800 1.53272 1.53653 1.54141 1.55617 1.56108 1.56461 1.58549 1.58751 1.59795 1.60573 1.61065 1.61425 1.63087 1.63350 1.64646 1.65129 1.65760 1.67380 1.68336 1.68473 1.68886 1.70096 1.70634 1.71096 1.71863 1.73196 1.73525 1.73970 1.74639 1.75536 1.75725 1.76516 1.77785 1.79558 1.81183 1.82758 1.83072 1.83571 1.84047 1.84906 1.85760 1.88825 1.89404 1.89761 1.90401 1.91359 1.92442 1.93261 1.94742 1.95951 1.96965 1.98639 1.99741 2.01052 2.02094 2.03057 2.04562 2.04855 2.05421 2.06103 2.07292 2.07950 2.08891 2.10211 2.11418 2.13199 2.14891 2.17004 2.18536 2.19324 2.20847 2.22492 2.23824 2.24955 2.26685 2.26901 2.27992 2.28595 2.29084 2.30315 2.31691 2.36213 2.38418 2.39154 2.40207 2.41630 2.42748 2.42875 2.43609 2.44107 2.45730 2.47963 2.49189 2.51825 2.52477 2.52917 2.53112 2.53369 2.54047 2.55212 2.57493 2.59535 2.60017 2.60288 2.61841 2.62284 2.62713 2.64661 2.65072 2.66758 2.67338 2.68275 2.69029 2.70634 2.71741 2.72993 2.73754 2.74934 2.75452 2.76802 2.77137 2.77276 2.78257 2.78458 2.81144 2.81376 2.82360 2.83964 2.84776 2.86292 2.86713 2.87717 2.88421 2.90691 2.92277 2.92484 2.94162 2.94815 2.98220 2.98945 3.01412 3.02158 3.03790 3.06872 3.07808 3.08259 3.11164 3.12174 3.14681 3.15991 3.16522 3.18506 3.20102 3.20525 3.25399 3.26457 3.28289 3.28592 3.31711 3.34067 3.35996 3.39182 3.43115 3.48811 3.49663 3.60486 3.61616 3.63434 3.65504 3.69265 3.76340 3.76542 3.77687 3.78284 3.79005 3.79563 3.82259 3.83010 3.84897 3.88066 3.89431 3.90394 3.93742 3.95170 3.97373 4.04284 4.12567 4.13107 4.14214 4.14988 4.22479 4.27722 4.29059 4.33359 4.46229 4.74202 4.81646 4.82216 5.09493 5.18304 5.19071 5.42102 5.42752 5.43743 5.64495 5.78345 9.76878 23.55318 23.74937 23.79157 23.81033 23.88052 23.89118 23.91434 23.94770 23.97676 23.98212 24.00114 24.02950 24.07767 24.16119 25.82960 26.11688 26.60337 35.45471 35.48902 35.65715 49.93905 49.96466 215.76041 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 Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.336026 -0.351223 0.005938 0.469694 -0.416303 -0.112035 0.582264 0.492161 -1.216892 -0.600603 -0.672722 -0.608813 0.000783 -0.249018 -0.018144 0.119064 -0.289535 -0.608550 -0.577536 0.832143 0.209722 0.251333 0.152854 0.162301 0.160808 0.172157 0.163311 0.176674 0.171443 0.166519 0.149618 0.323949 0.234694 0.225436 0.177022 0.175238 0.189928 0.189175 0.431120 1.00000 -7.0868 2.0178 1.1294 7.4545 -121.7941 -105.4852 -113.7285 -2.7586 -0.5462 13.1265 -8.1248 8.1840 -0.0592 -2.7586 -0.5462 13.1265 -103.3856 30.1112 23.5047 -28.6453 3.1864 0.6626 -12.1659 1.3751 34.7572 8.3417 -7712.5148 -1383.5370 -695.6061 57.2133 59.6805 -99.6434 144.7443 -67.2785 8.2269 -1434.5156 -1343.0506 -388.5149 61.3169 -54.6561 6.7560 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON07 APULGAR 2024-12-24T00:00:00.000 0 Wavefunction triadimenol_RR CONF9 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1319.9708997 RMSD=2.882e-09 Dipole=-2.9281443,-0.1435678,-0.0824096 Quadrupole=-3.7883175,8.2225368,-4.4342193,6.1863279,1.6992809,6.6633801 PG=C01 [X(C14H19Cl1N3O2)] 0 5.4659569787 -1.0591491311 0.0611808007 0 -2.7923410173 0.4830515035 -1.6268070297 0 -0.0552087715 0.6439356771 -1.1870701495 0 -1.1503066718 -0.5266257536 0.5321453136 0 -1.8367004752 -1.528116504 -0.0706828975 0 -0.9686166476 -2.3363009492 1.7750405652 0 -3.3332383379 1.8080005379 0.3533343196 0 -2.2393530245 1.3984501307 -0.6664629476 0 -0.9419508003 0.7970652254 -0.099377746 0 -4.3856658051 2.6187376342 -0.4280822172 0 -4.0255370933 0.5982689317 1.0081322292 0 -2.7151285193 2.7052447603 1.43962543 0 -0.6191306218 -1.056757351 1.6399657392 0 1.2460703588 0.2526493458 -0.8661556424 0 -1.7267128536 -2.6002254763 0.7054731487 0 2.1159779618 1.1450111675 -0.2481871921 0 1.6501370674 -1.0317222626 -1.2102257374 0 3.4171313484 0.7412928383 0.0396359481 0 2.9530271906 -1.439072319 -0.9308135552 0 3.8178529526 -0.5471982625 -0.3043577318 0 -1.9066186713 2.306564619 -1.1782905605 0 -0.5162578116 1.418348587 0.6889484999 0 -3.9384818225 3.5047441946 -0.8900032844 0 -4.8467541501 2.0179359046 -1.2151401711 0 -5.1753525689 2.9546237964 0.2492866849 0 -4.8683970973 0.9500675789 1.6090587778 0 -3.3630513899 0.0481515841 1.6803400065 0 -4.4191524051 -0.0930896557 0.2593035111 0 -3.5084827773 3.1234662346 2.0645530271 0 -2.1583902493 3.540446543 1.0024656883 0 -2.0416329414 2.1493615011 2.0980682977 0 -2.3439258391 0.6078288409 -2.4728640489 0 0.0027339111 -0.4821500505 2.3083774504 0 -2.2026441385 -3.5394551601 0.4693068299 0 1.7852911451 2.1464465487 0.0004416915 0 0.9514555853 -1.7032578239 -1.6945160011 0 4.1086790068 1.4232312946 0.5178939117 0 3.2840262647 -2.4356098536 -1.1941789211 0 -2.390306601 -1.3101196459 -0.9067358844 Gaussian 16 24-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H19ClN3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2/rA:39nClOONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;s5;/rC:5.466,-1.0591,.0612;-2.7923,.4831,-1.6268;-.0552,.6439,-1.1871;-1.1503,-.5266,.5321;-1.8367,-1.5281,-.0707;-.9686,-2.3363,1.775;-3.3332,1.808,.3533;-2.2394,1.3984,-.6665;-.942,.7971,-.0994;-4.3857,2.6187,-.4281;-4.0255,.5983,1.0081;-2.7151,2.7052,1.4396;-.6191,-1.0568,1.64;1.2461,.2526,-.8662;-1.7267,-2.6002,.7055;2.116,1.145,-.2482;1.6501,-1.0317,-1.2102;3.4171,.7413,.0396;2.953,-1.4391,-.9308;3.8179,-.5472,-.3044;-1.9066,2.3066,-1.1783;-.5163,1.4183,.6889;-3.9385,3.5047,-.89;-4.8468,2.0179,-1.2151;-5.1754,2.9546,.2493;-4.8684,.9501,1.6091;-3.3631,.0482,1.6803;-4.4192,-.0931,.2593;-3.5085,3.1235,2.0646;-2.1584,3.5404,1.0025;-2.0416,2.1494,2.0981;-2.3439,.6078,-2.4729;.0027,-.4822,2.3084;-2.2026,-3.5395,.4693;1.7853,2.1464,.0004;.9515,-1.7033,-1.6945;4.1087,1.4232,.5179;3.284,-2.4356,-1.1942;-2.3903,-1.3101,-.9067; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 triadimenol_RR CONF9 octanol 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 582 A 562 A 562 889 582 78 78 1758.2889773947 39 39 39 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 -0.0474893932 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.568966 0.000000 5.911167 2.776895 0.000000 6.654347 2.894270 2.350565 0.000000 7.318888 2.716536 3.022887 1.355552 0.000000 6.780278 4.779883 4.300026 2.202890 2.193952 0.000000 9.259144 2.443158 3.804388 3.201194 3.680909 4.978747 0.000000 8.120410 1.437363 2.368715 2.515671 3.013615 4.639405 1.550582 0.000000 6.673275 2.419832 1.411678 1.481348 2.491560 3.651320 2.635374 1.538344 0.000000 10.527141 2.921777 4.819623 4.613339 4.880713 6.409554 1.541269 2.480441 3.909694 0.000000 9.681540 2.911521 4.537015 3.123924 3.236721 4.306345 1.539964 2.575852 3.282469 2.504935 0.000000 9.110485 3.787758 4.268922 3.703670 4.579740 5.346026 1.538550 2.523823 3.025531 2.507291 2.518473 0.000000 6.286562 4.214933 3.347013 1.338078 2.151970 1.333273 4.150740 3.738018 2.562457 5.654456 3.839522 4.311149 0.000000 4.515331 4.115877 1.396216 2.881864 3.647928 4.310849 4.987619 3.674359 2.381549 6.124274 5.605556 5.198360 3.387354 0.000000 7.384073 4.010198 4.110989 2.159190 1.328131 1.337288 4.705038 4.258452 3.578438 5.965950 3.950514 5.446463 2.117146 4.409802 0.000000 4.021988 5.141048 2.417980 3.751254 4.775017 5.072249 5.522259 4.382704 3.081256 6.669003 6.292493 5.350012 3.986694 1.391019 5.450004 0.000000 4.022152 4.712079 2.390935 3.336685 3.701756 4.179906 5.944979 4.618392 3.361156 7.097078 6.308031 6.327889 3.643322 1.389699 4.187269 2.425014 0.000000 2.727589 6.434382 3.683942 4.765677 5.724084 5.631873 6.841328 5.738140 4.361655 8.039105 7.506781 6.589514 4.699516 2.402652 6.169945 1.392419 2.797857 0.000000 2.728225 6.098215 3.667979 4.450860 4.867160 4.848294 7.190942 5.923025 4.567543 8.400891 7.524004 7.410960 4.417622 2.404122 5.091726 2.800735 1.393387 2.431287 0.000000 1.764075 6.819454 4.147118 5.038132 5.743760 5.516800 7.557620 6.372316 4.950232 8.794099 8.034519 7.503313 4.871023 2.751261 5.998074 2.400647 2.398823 1.392522 1.391334 0.000000 8.198731 2.076264 2.488399 3.394785 3.992050 5.581954 2.151670 1.094236 2.091226 2.608820 3.491208 2.768776 4.572978 3.775638 5.259042 4.289007 4.878083 5.681174 6.140619 6.455796 0.000000 6.505304 3.379062 2.081280 2.051714 3.316966 3.934669 2.863537 2.192394 1.090260 4.202500 3.617934 2.656059 2.653520 2.623548 4.196953 2.807419 3.781928 4.043706 4.777491 4.861538 2.491709 0.000000 10.496540 3.314686 4.832420 5.103760 5.515293 7.073922 2.188869 2.715416 4.115314 1.094693 3.472477 2.750084 6.182729 6.120153 6.686413 6.529682 7.205188 7.912391 8.481502 8.770516 2.376386 4.307871 0.000000 10.837410 2.597297 4.984734 4.815758 4.790062 6.552901 2.189729 2.735571 4.240630 1.092257 2.762751 3.473327 5.956355 6.352994 5.894983 7.083547 7.177049 8.455536 8.536295 9.082117 2.954498 4.768465 1.772363 0.000000 11.374675 3.912434 5.798127 5.329175 5.598566 6.929534 2.172316 3.446791 4.764275 1.093276 2.729529 2.744412 6.227706 7.055462 6.554203 7.528989 8.037938 8.875447 9.314921 9.666800 3.625269 4.925506 1.769312 1.769154 0.000000 10.641041 3.872847 5.574840 4.143014 4.260764 5.102554 2.160927 3.505841 4.284757 2.677206 1.093292 2.783149 4.699422 6.633234 4.826099 7.229721 7.373408 8.435441 8.563505 9.019640 4.287369 4.472919 3.692753 3.019422 2.441608 0.000000 9.044290 3.384091 4.418011 2.558312 2.807214 3.380518 2.204292 2.931465 3.096772 3.478376 1.092419 2.745522 2.958303 5.269769 3.262188 5.911183 5.886727 7.010223 6.994484 7.473878 3.923442 3.311273 4.345782 3.803318 3.712133 1.756303 0.000000 9.934179 2.556534 4.656094 3.308738 2.972751 4.385847 2.191391 2.798796 3.607209 2.797790 1.092545 3.482461 4.156326 5.786272 3.705945 6.670710 6.314810 7.883641 7.587956 8.268748 3.760032 4.207330 3.807408 2.610222 3.140143 1.764040 1.776132 0.000000 10.101898 4.594648 5.352217 4.607867 5.384358 6.028582 2.165509 3.470565 4.084339 2.690247 2.785676 1.093094 5.099304 6.279842 6.146743 6.395124 7.389257 7.598630 8.458138 8.529989 3.708009 3.708520 3.009929 3.710735 2.470254 2.603940 3.102633 3.799273 0.000000 8.953936 4.081989 4.196095 4.216457 5.190902 6.045543 2.191577 2.716620 3.196862 2.802993 3.484635 1.094819 4.889786 5.088390 6.162987 5.056923 6.348670 6.312586 7.393224 7.357453 2.518244 2.701517 2.598353 3.803040 3.164258 3.797651 3.755908 4.343492 1.767669 0.000000 8.414711 4.149078 4.123630 3.226063 4.274263 4.623514 2.197469 2.871514 2.804777 3.477965 2.744034 1.093686 3.537311 4.815925 4.959544 4.878459 5.890099 6.001492 6.855480 6.883071 3.282906 2.201538 3.789943 4.343193 3.726478 3.109346 2.517087 3.749966 1.761151 1.774569 0.000000 8.378214 0.965639 2.625413 3.426630 3.254230 5.348277 3.225918 1.974615 2.763111 3.520453 3.865908 4.454719 4.760371 3.949144 4.557893 5.012833 4.498324 6.286513 5.884338 6.633553 2.180106 3.740905 3.666084 3.135988 4.575427 4.811671 4.312883 3.501798 5.317215 4.551108 4.833335 0.000000 5.935455 4.922371 3.672816 2.118132 3.183943 2.160057 4.493962 4.172923 2.885499 6.030072 4.368628 4.277966 1.078732 3.487618 3.169626 3.694520 3.923842 4.278097 4.484673 4.624473 4.855864 2.550254 6.454312 6.494855 6.547049 5.125252 3.464702 4.889085 5.038706 4.749436 3.338940 5.436464 0.000000 8.070064 4.574057 4.985561 3.191944 2.114471 2.162254 5.466898 5.066974 4.551720 6.595015 4.553464 6.340381 3.168871 5.296900 1.079091 6.411671 4.894229 7.077521 5.740461 6.767462 6.080967 5.241370 7.381165 6.380695 7.145521 5.344257 3.960312 4.102980 6.974564 7.100086 5.919580 5.086875 4.194400 0.000000 4.881274 5.135128 2.656156 4.005716 5.160067 5.552318 5.141831 4.147532 3.044445 6.203822 6.097378 4.757865 4.327794 2.151329 5.946607 1.083533 3.403636 2.153810 3.884172 3.388205 3.878820 2.510238 5.949743 6.743751 7.011821 6.949139 5.807782 6.601337 5.765342 4.301152 4.364103 5.053219 3.926016 6.960815 0.000000 4.886519 4.335960 2.603880 3.280227 3.231304 4.015625 5.906033 4.567137 3.518674 6.983435 6.113247 6.534644 3.742121 2.144423 3.706357 3.400091 1.083353 3.881065 2.158547 3.388989 4.951137 4.192793 7.189020 6.906252 7.938010 7.198918 5.750831 5.937464 7.570926 6.666430 6.179397 4.099571 4.291192 4.242888 4.288168 0.000000 2.865834 7.287507 4.566417 5.608839 6.663664 6.441540 7.453674 6.457618 5.126594 8.630064 8.190627 7.004106 5.455417 3.388271 7.090500 2.152938 3.880415 1.082594 3.409848 2.154825 6.311983 4.628102 8.430401 9.140944 9.413318 9.055519 7.685628 8.665449 7.956388 6.632765 6.391444 7.158605 4.867761 8.028911 2.487756 4.963643 0.000000 2.869041 6.754849 4.542482 5.127156 5.320492 5.187591 8.011942 6.744347 5.432095 9.217240 8.214884 8.327975 5.016796 3.389336 5.361276 3.883308 2.154240 3.410678 1.082594 2.154728 7.030737 5.730735 9.356546 9.270604 10.134066 9.261909 7.656081 8.181624 9.362737 8.376061 7.760380 6.524676 5.181774 5.838597 4.966746 2.495508 4.301384 0.000000 7.919642 1.973727 3.057712 2.054712 1.026152 3.204087 3.492788 2.723393 2.681378 4.432436 3.159533 4.661982 3.112386 3.958173 2.168859 5.173776 4.061379 6.231392 5.344944 6.283801 3.658975 3.674616 5.057671 4.147915 5.223113 4.192684 3.079626 2.637617 5.453032 5.217933 4.595479 2.476577 4.092570 2.626528 5.496038 3.455797 7.192885 5.792012 0.000000 C14H19ClN3O2(1+) 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2/rA:39nClOONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;s5;/rC:5.6821,-.2335,-.4303;-2.5981,-.1921,1.7753;-.0175,-.8672,1.0034;-.8689,.9223,-.2607;-1.2472,1.8692,.6325;-.3004,2.8946,-1.0603;-3.5591,-.8085,-.3847;-2.3455,-.9365,.5719;-.9696,-.5293,.0174;-4.7401,-1.5236,.3003;-3.956,.6543,-.6571;-3.2456,-1.519,-1.7129;-.2794,1.5777,-1.2674;1.3219,-.7206,.6373;-.9102,3.0472,.1201;1.9043,-1.6038,-.2658;2.0551,.3044,1.2231;3.2484,-1.4539,-.597;3.4023,.4552,.9006;3.9795,-.4242,-.01;-2.2271,-1.9963,.8171;-.7566,-1.0116,-.9369;-4.5082,-2.5765,.4895;-4.9925,-1.0519,1.2526;-5.6233,-1.4838,-.3429;-4.8906,.6721,-1.2241;-3.2119,1.1875,-1.2532;-4.1223,1.205,.2717;-4.1504,-1.569,-2.3241;-2.8962,-2.5434,-1.5481;-2.4887,-.9864,-2.2956;-2.1523,-.628,2.5127;.1411,1.0632,-2.1172;-1.1201,3.9798,.6208;1.3185,-2.4043,-.7018;1.5753,.9744,1.9263;3.719,-2.1335,-1.2961;3.9879,1.2473,1.3497;-1.7936,1.581,1.4519; 0.6429897 0.1624779 0.1479082 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= 562 RedAO= T EigKep= 1.49D-06 NBF= 562 NBsUse= 562 1.00D-06 EigRej= -1.00D+00 NBFU= 562 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= 577 577 577 577 577 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1319.97089974709 -1319.97089974713 -0.000000000039 -1319.97089975 2 1.315152664896e+03 -6.589171796801e+03 2.195810477928e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414888967 LenY= 1414549661 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 4.3117 287.55 0.0233 0.000 78 79 0.70504 -1319.81244880 2 Singlet-A 4.9187 252.07 0.0005 0.000 77 79 0.67385 78 80 -0.19162 3 Singlet-A 5.1026 242.98 0.0122 0.000 77 79 0.21033 77 81 0.32172 78 80 0.57740 78 81 -0.10034 4 Singlet-A 5.5884 221.86 0.0135 0.000 76 79 0.69069 78 81 -0.11260 5 Singlet-A 5.6261 220.37 0.1921 0.000 76 79 0.11447 77 80 -0.25022 78 80 0.13121 78 81 0.62733 6 Singlet-A 5.8787 210.90 0.0058 0.000 68 79 0.18823 69 79 0.28542 70 79 0.13923 72 79 -0.23689 74 79 0.38472 75 79 0.37017 7 Singlet-A 5.9954 206.80 0.0040 0.000 77 80 -0.10145 78 82 0.59419 78 83 -0.28171 78 84 -0.21724 8 Singlet-A 6.0275 205.70 0.0016 0.000 78 82 0.34705 78 83 0.37934 78 84 0.45750 9 Singlet-A 6.0657 204.40 0.0067 0.000 68 79 0.27545 69 79 0.38697 72 79 -0.26668 74 79 -0.31022 75 79 -0.30146 10 Singlet-A 6.3186 196.22 0.0077 0.000 73 79 -0.23472 78 83 0.42240 78 84 -0.36103 78 85 0.27784 78 87 0.11301 PT30009.500S 2024-12-24T04:39:18.000 -101.56850 -19.18885 -19.16137 -14.47401 -14.46428 -14.37023 -10.32116 -10.30637 -10.30593 -10.26033 -10.25948 -10.25569 -10.20655 -10.20610 -10.20511 -10.20447 -10.20358 -10.16847 -10.16610 -10.16222 -9.48306 -7.24758 -7.23796 -7.23759 -1.17638 -1.11023 -1.06123 -0.97821 -0.93589 -0.91133 -0.86025 -0.84234 -0.79686 -0.78364 -0.74290 -0.72125 -0.70591 -0.69776 -0.69708 -0.68867 -0.65328 -0.64341 -0.60600 -0.57783 -0.57253 -0.56075 -0.54833 -0.54288 -0.52531 -0.50925 -0.49952 -0.49860 -0.49204 -0.47679 -0.46819 -0.45454 -0.44803 -0.44233 -0.43379 -0.41342 -0.40241 -0.39902 -0.39676 -0.39398 -0.38513 -0.37753 -0.37072 -0.35938 -0.35613 -0.35214 -0.34970 -0.34267 -0.34144 -0.33310 -0.33142 -0.31806 -0.28826 -0.26499 -0.08297 -0.04540 -0.04046 -0.02218 -0.01307 -0.00217 0.00115 0.00387 0.01006 0.01856 0.02489 0.02512 0.02805 0.03216 0.04008 0.04285 0.04555 0.04674 0.05244 0.05739 0.06072 0.06345 0.06497 0.06744 0.07157 0.07551 0.08229 0.08276 0.09019 0.09259 0.09765 0.09984 0.10158 0.10543 0.11065 0.11134 0.11384 0.11772 0.12085 0.12237 0.12465 0.13289 0.13545 0.13944 0.14160 0.14340 0.14659 0.14912 0.15024 0.15417 0.16041 0.16182 0.16538 0.17067 0.17287 0.17579 0.17881 0.18222 0.18614 0.18675 0.19038 0.19134 0.19361 0.19706 0.19830 0.19911 0.20758 0.20801 0.21082 0.21418 0.21766 0.21858 0.22012 0.22528 0.22587 0.23090 0.23323 0.23467 0.23831 0.24002 0.24376 0.24725 0.24925 0.25248 0.25360 0.26088 0.26132 0.26592 0.26756 0.27017 0.27826 0.28094 0.28568 0.28608 0.29308 0.29416 0.30140 0.30337 0.30871 0.31255 0.32300 0.32595 0.32652 0.33189 0.33657 0.34085 0.34234 0.34450 0.35304 0.35873 0.36138 0.36593 0.37658 0.38135 0.39069 0.40202 0.40904 0.41223 0.41945 0.42623 0.43663 0.44470 0.44907 0.45451 0.45998 0.46275 0.47189 0.48189 0.49407 0.49749 0.51008 0.51188 0.53004 0.53653 0.54254 0.54481 0.54971 0.55440 0.56170 0.56363 0.57718 0.58037 0.58473 0.59272 0.59490 0.59817 0.60212 0.60560 0.61551 0.62622 0.62836 0.63801 0.64216 0.64778 0.65323 0.65751 0.66199 0.66758 0.67195 0.67871 0.68547 0.68972 0.69762 0.70122 0.70333 0.70608 0.71254 0.71458 0.71893 0.72278 0.72757 0.73462 0.74179 0.74668 0.75878 0.76594 0.77501 0.78082 0.79144 0.79939 0.81384 0.81798 0.82306 0.83104 0.83716 0.84216 0.84665 0.85181 0.85667 0.85975 0.86394 0.86716 0.88034 0.88737 0.90117 0.90169 0.92081 0.92487 0.93248 0.94172 0.94556 0.95027 0.96065 0.97292 0.98349 0.99476 0.99894 1.00929 1.02369 1.03491 1.03950 1.04695 1.05197 1.06277 1.07005 1.08723 1.09672 1.10834 1.12309 1.13777 1.14249 1.15072 1.16917 1.18656 1.19001 1.19659 1.20721 1.21907 1.22957 1.24447 1.24898 1.27453 1.28486 1.29758 1.30175 1.31132 1.32622 1.34553 1.36080 1.37506 1.38727 1.39912 1.41299 1.43798 1.44159 1.45887 1.47072 1.47744 1.48471 1.49573 1.49836 1.50112 1.51194 1.51800 1.53272 1.53653 1.54141 1.55617 1.56108 1.56461 1.58549 1.58751 1.59795 1.60573 1.61065 1.61425 1.63087 1.63350 1.64646 1.65129 1.65760 1.67380 1.68336 1.68473 1.68886 1.70096 1.70634 1.71096 1.71863 1.73196 1.73525 1.73970 1.74639 1.75536 1.75725 1.76516 1.77785 1.79558 1.81183 1.82758 1.83072 1.83571 1.84047 1.84906 1.85760 1.88825 1.89404 1.89761 1.90401 1.91359 1.92442 1.93261 1.94742 1.95951 1.96965 1.98639 1.99741 2.01052 2.02094 2.03057 2.04562 2.04855 2.05421 2.06103 2.07292 2.07950 2.08891 2.10211 2.11418 2.13199 2.14891 2.17004 2.18536 2.19324 2.20847 2.22492 2.23824 2.24955 2.26685 2.26901 2.27992 2.28595 2.29084 2.30315 2.31691 2.36213 2.38418 2.39154 2.40207 2.41630 2.42748 2.42875 2.43609 2.44107 2.45730 2.47963 2.49189 2.51825 2.52477 2.52917 2.53112 2.53369 2.54047 2.55212 2.57493 2.59535 2.60017 2.60288 2.61841 2.62284 2.62713 2.64661 2.65072 2.66758 2.67338 2.68275 2.69029 2.70634 2.71741 2.72993 2.73754 2.74934 2.75452 2.76802 2.77137 2.77276 2.78257 2.78458 2.81144 2.81376 2.82360 2.83964 2.84776 2.86292 2.86713 2.87717 2.88421 2.90691 2.92277 2.92484 2.94162 2.94815 2.98220 2.98945 3.01412 3.02158 3.03790 3.06872 3.07808 3.08259 3.11164 3.12174 3.14681 3.15991 3.16522 3.18506 3.20102 3.20525 3.25399 3.26457 3.28289 3.28592 3.31711 3.34067 3.35996 3.39182 3.43115 3.48811 3.49663 3.60486 3.61616 3.63434 3.65504 3.69265 3.76340 3.76542 3.77687 3.78284 3.79005 3.79563 3.82259 3.83010 3.84897 3.88066 3.89431 3.90394 3.93742 3.95170 3.97373 4.04284 4.12567 4.13107 4.14214 4.14988 4.22479 4.27722 4.29059 4.33359 4.46229 4.74202 4.81646 4.82216 5.09493 5.18304 5.19071 5.42102 5.42752 5.43743 5.64495 5.78345 9.76878 23.55318 23.74937 23.79157 23.81033 23.88052 23.89118 23.91434 23.94770 23.97676 23.98212 24.00114 24.02950 24.07767 24.16119 25.82960 26.11688 26.60337 35.45471 35.48902 35.65715 49.93905 49.96466 215.76041 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 Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.336026 -0.351223 0.005938 0.469694 -0.416303 -0.112035 0.582264 0.492161 -1.216892 -0.600603 -0.672722 -0.608813 0.000783 -0.249018 -0.018144 0.119064 -0.289535 -0.608550 -0.577536 0.832142 0.209722 0.251333 0.152854 0.162301 0.160808 0.172157 0.163311 0.176674 0.171443 0.166519 0.149618 0.323949 0.234694 0.225436 0.177022 0.175238 0.189928 0.189175 0.431120 1.00000 -7.0868 2.0178 1.1294 7.4545 -121.7941 -105.4852 -113.7285 -2.7586 -0.5462 13.1265 -8.1248 8.1840 -0.0592 -2.7586 -0.5462 13.1265 -103.3856 30.1112 23.5047 -28.6453 3.1864 0.6626 -12.1659 1.3751 34.7572 8.3417 -7712.5148 -1383.5370 -695.6061 57.2133 59.6805 -99.6434 144.7443 -67.2785 8.2269 -1434.5155 -1343.0506 -388.5149 61.3169 -54.6561 6.7560 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON07 APULGAR 2024-12-24T00:00:00.000 0 Electronic spectrum triadimenol_RR CONF9 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1319.9708997 RMSD=9.236e-10 PG=C01 [X(C14H19Cl1N3O2)] 0 5.4659569787 -1.0591491311 0.0611808007 0 -2.7923410173 0.4830515035 -1.6268070297 0 -0.0552087715 0.6439356771 -1.1870701495 0 -1.1503066718 -0.5266257536 0.5321453136 0 -1.8367004752 -1.528116504 -0.0706828975 0 -0.9686166476 -2.3363009492 1.7750405652 0 -3.3332383379 1.8080005379 0.3533343196 0 -2.2393530245 1.3984501307 -0.6664629476 0 -0.9419508003 0.7970652254 -0.099377746 0 -4.3856658051 2.6187376342 -0.4280822172 0 -4.0255370933 0.5982689317 1.0081322292 0 -2.7151285193 2.7052447603 1.43962543 0 -0.6191306218 -1.056757351 1.6399657392 0 1.2460703588 0.2526493458 -0.8661556424 0 -1.7267128536 -2.6002254763 0.7054731487 0 2.1159779618 1.1450111675 -0.2481871921 0 1.6501370674 -1.0317222626 -1.2102257374 0 3.4171313484 0.7412928383 0.0396359481 0 2.9530271906 -1.439072319 -0.9308135552 0 3.8178529526 -0.5471982625 -0.3043577318 0 -1.9066186713 2.306564619 -1.1782905605 0 -0.5162578116 1.418348587 0.6889484999 0 -3.9384818225 3.5047441946 -0.8900032844 0 -4.8467541501 2.0179359046 -1.2151401711 0 -5.1753525689 2.9546237964 0.2492866849 0 -4.8683970973 0.9500675789 1.6090587778 0 -3.3630513899 0.0481515841 1.6803400065 0 -4.4191524051 -0.0930896557 0.2593035111 0 -3.5084827773 3.1234662346 2.0645530271 0 -2.1583902493 3.540446543 1.0024656883 0 -2.0416329414 2.1493615011 2.0980682977 0 -2.3439258391 0.6078288409 -2.4728640489 0 0.0027339111 -0.4821500505 2.3083774504 0 -2.2026441385 -3.5394551601 0.4693068299 0 1.7852911451 2.1464465487 0.0004416915 0 0.9514555853 -1.7032578239 -1.6945160011 0 4.1086790068 1.4232312946 0.5178939117 0 3.2840262647 -2.4356098536 -1.1941789211 0 -2.390306601 -1.3101196459 -0.9067358844 Gaussian 16 24-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H19ClN3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2/rA:39nClOONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;s5;/rC:5.466,-1.0591,.0612;-2.7923,.4831,-1.6268;-.0552,.6439,-1.1871;-1.1503,-.5266,.5321;-1.8367,-1.5281,-.0707;-.9686,-2.3363,1.775;-3.3332,1.808,.3533;-2.2394,1.3984,-.6665;-.942,.7971,-.0994;-4.3857,2.6187,-.4281;-4.0255,.5983,1.0081;-2.7151,2.7052,1.4396;-.6191,-1.0568,1.64;1.2461,.2526,-.8662;-1.7267,-2.6002,.7055;2.116,1.145,-.2482;1.6501,-1.0317,-1.2102;3.4171,.7413,.0396;2.953,-1.4391,-.9308;3.8179,-.5472,-.3044;-1.9066,2.3066,-1.1783;-.5163,1.4183,.6889;-3.9385,3.5047,-.89;-4.8468,2.0179,-1.2151;-5.1754,2.9546,.2493;-4.8684,.9501,1.6091;-3.3631,.0482,1.6803;-4.4192,-.0931,.2593;-3.5085,3.1235,2.0646;-2.1584,3.5404,1.0025;-2.0416,2.1494,2.0981;-2.3439,.6078,-2.4729;.0027,-.4822,2.3084;-2.2026,-3.5395,.4693;1.7853,2.1464,.0004;.9515,-1.7033,-1.6945;4.1087,1.4232,.5179;3.284,-2.4356,-1.1942;-2.3903,-1.3101,-.9067; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point triadimenol_RR CONF9 octanol 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1079 A 959 A 959 1386 1079 78 78 1758.2889773947 39 39 39 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 -0.0474893932 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.568966 0.000000 5.911167 2.776895 0.000000 6.654347 2.894270 2.350565 0.000000 7.318888 2.716536 3.022887 1.355552 0.000000 6.780278 4.779883 4.300026 2.202890 2.193952 0.000000 9.259144 2.443158 3.804388 3.201194 3.680909 4.978747 0.000000 8.120410 1.437363 2.368715 2.515671 3.013615 4.639405 1.550582 0.000000 6.673275 2.419832 1.411678 1.481348 2.491560 3.651320 2.635374 1.538344 0.000000 10.527141 2.921777 4.819623 4.613339 4.880713 6.409554 1.541269 2.480441 3.909694 0.000000 9.681540 2.911521 4.537015 3.123924 3.236721 4.306345 1.539964 2.575852 3.282469 2.504935 0.000000 9.110485 3.787758 4.268922 3.703670 4.579740 5.346026 1.538550 2.523823 3.025531 2.507291 2.518473 0.000000 6.286562 4.214933 3.347013 1.338078 2.151970 1.333273 4.150740 3.738018 2.562457 5.654456 3.839522 4.311149 0.000000 4.515331 4.115877 1.396216 2.881864 3.647928 4.310849 4.987619 3.674359 2.381549 6.124274 5.605556 5.198360 3.387354 0.000000 7.384073 4.010198 4.110989 2.159190 1.328131 1.337288 4.705038 4.258452 3.578438 5.965950 3.950514 5.446463 2.117146 4.409802 0.000000 4.021988 5.141048 2.417980 3.751254 4.775017 5.072249 5.522259 4.382704 3.081256 6.669003 6.292493 5.350012 3.986694 1.391019 5.450004 0.000000 4.022152 4.712079 2.390935 3.336685 3.701756 4.179906 5.944979 4.618392 3.361156 7.097078 6.308031 6.327889 3.643322 1.389699 4.187269 2.425014 0.000000 2.727589 6.434382 3.683942 4.765677 5.724084 5.631873 6.841328 5.738140 4.361655 8.039105 7.506781 6.589514 4.699516 2.402652 6.169945 1.392419 2.797857 0.000000 2.728225 6.098215 3.667979 4.450860 4.867160 4.848294 7.190942 5.923025 4.567543 8.400891 7.524004 7.410960 4.417622 2.404122 5.091726 2.800735 1.393387 2.431287 0.000000 1.764075 6.819454 4.147118 5.038132 5.743760 5.516800 7.557620 6.372316 4.950232 8.794099 8.034519 7.503313 4.871023 2.751261 5.998074 2.400647 2.398823 1.392522 1.391334 0.000000 8.198731 2.076264 2.488399 3.394785 3.992050 5.581954 2.151670 1.094236 2.091226 2.608820 3.491208 2.768776 4.572978 3.775638 5.259042 4.289007 4.878083 5.681174 6.140619 6.455796 0.000000 6.505304 3.379062 2.081280 2.051714 3.316966 3.934669 2.863537 2.192394 1.090260 4.202500 3.617934 2.656059 2.653520 2.623548 4.196953 2.807419 3.781928 4.043706 4.777491 4.861538 2.491709 0.000000 10.496540 3.314686 4.832420 5.103760 5.515293 7.073922 2.188869 2.715416 4.115314 1.094693 3.472477 2.750084 6.182729 6.120153 6.686413 6.529682 7.205188 7.912391 8.481502 8.770516 2.376386 4.307871 0.000000 10.837410 2.597297 4.984734 4.815758 4.790062 6.552901 2.189729 2.735571 4.240630 1.092257 2.762751 3.473327 5.956355 6.352994 5.894983 7.083547 7.177049 8.455536 8.536295 9.082117 2.954498 4.768465 1.772363 0.000000 11.374675 3.912434 5.798127 5.329175 5.598566 6.929534 2.172316 3.446791 4.764275 1.093276 2.729529 2.744412 6.227706 7.055462 6.554203 7.528989 8.037938 8.875447 9.314921 9.666800 3.625269 4.925506 1.769312 1.769154 0.000000 10.641041 3.872847 5.574840 4.143014 4.260764 5.102554 2.160927 3.505841 4.284757 2.677206 1.093292 2.783149 4.699422 6.633234 4.826099 7.229721 7.373408 8.435441 8.563505 9.019640 4.287369 4.472919 3.692753 3.019422 2.441608 0.000000 9.044290 3.384091 4.418011 2.558312 2.807214 3.380518 2.204292 2.931465 3.096772 3.478376 1.092419 2.745522 2.958303 5.269769 3.262188 5.911183 5.886727 7.010223 6.994484 7.473878 3.923442 3.311273 4.345782 3.803318 3.712133 1.756303 0.000000 9.934179 2.556534 4.656094 3.308738 2.972751 4.385847 2.191391 2.798796 3.607209 2.797790 1.092545 3.482461 4.156326 5.786272 3.705945 6.670710 6.314810 7.883641 7.587956 8.268748 3.760032 4.207330 3.807408 2.610222 3.140143 1.764040 1.776132 0.000000 10.101898 4.594648 5.352217 4.607867 5.384358 6.028582 2.165509 3.470565 4.084339 2.690247 2.785676 1.093094 5.099304 6.279842 6.146743 6.395124 7.389257 7.598630 8.458138 8.529989 3.708009 3.708520 3.009929 3.710735 2.470254 2.603940 3.102633 3.799273 0.000000 8.953936 4.081989 4.196095 4.216457 5.190902 6.045543 2.191577 2.716620 3.196862 2.802993 3.484635 1.094819 4.889786 5.088390 6.162987 5.056923 6.348670 6.312586 7.393224 7.357453 2.518244 2.701517 2.598353 3.803040 3.164258 3.797651 3.755908 4.343492 1.767669 0.000000 8.414711 4.149078 4.123630 3.226063 4.274263 4.623514 2.197469 2.871514 2.804777 3.477965 2.744034 1.093686 3.537311 4.815925 4.959544 4.878459 5.890099 6.001492 6.855480 6.883071 3.282906 2.201538 3.789943 4.343193 3.726478 3.109346 2.517087 3.749966 1.761151 1.774569 0.000000 8.378214 0.965639 2.625413 3.426630 3.254230 5.348277 3.225918 1.974615 2.763111 3.520453 3.865908 4.454719 4.760371 3.949144 4.557893 5.012833 4.498324 6.286513 5.884338 6.633553 2.180106 3.740905 3.666084 3.135988 4.575427 4.811671 4.312883 3.501798 5.317215 4.551108 4.833335 0.000000 5.935455 4.922371 3.672816 2.118132 3.183943 2.160057 4.493962 4.172923 2.885499 6.030072 4.368628 4.277966 1.078732 3.487618 3.169626 3.694520 3.923842 4.278097 4.484673 4.624473 4.855864 2.550254 6.454312 6.494855 6.547049 5.125252 3.464702 4.889085 5.038706 4.749436 3.338940 5.436464 0.000000 8.070064 4.574057 4.985561 3.191944 2.114471 2.162254 5.466898 5.066974 4.551720 6.595015 4.553464 6.340381 3.168871 5.296900 1.079091 6.411671 4.894229 7.077521 5.740461 6.767462 6.080967 5.241370 7.381165 6.380695 7.145521 5.344257 3.960312 4.102980 6.974564 7.100086 5.919580 5.086875 4.194400 0.000000 4.881274 5.135128 2.656156 4.005716 5.160067 5.552318 5.141831 4.147532 3.044445 6.203822 6.097378 4.757865 4.327794 2.151329 5.946607 1.083533 3.403636 2.153810 3.884172 3.388205 3.878820 2.510238 5.949743 6.743751 7.011821 6.949139 5.807782 6.601337 5.765342 4.301152 4.364103 5.053219 3.926016 6.960815 0.000000 4.886519 4.335960 2.603880 3.280227 3.231304 4.015625 5.906033 4.567137 3.518674 6.983435 6.113247 6.534644 3.742121 2.144423 3.706357 3.400091 1.083353 3.881065 2.158547 3.388989 4.951137 4.192793 7.189020 6.906252 7.938010 7.198918 5.750831 5.937464 7.570926 6.666430 6.179397 4.099571 4.291192 4.242888 4.288168 0.000000 2.865834 7.287507 4.566417 5.608839 6.663664 6.441540 7.453674 6.457618 5.126594 8.630064 8.190627 7.004106 5.455417 3.388271 7.090500 2.152938 3.880415 1.082594 3.409848 2.154825 6.311983 4.628102 8.430401 9.140944 9.413318 9.055519 7.685628 8.665449 7.956388 6.632765 6.391444 7.158605 4.867761 8.028911 2.487756 4.963643 0.000000 2.869041 6.754849 4.542482 5.127156 5.320492 5.187591 8.011942 6.744347 5.432095 9.217240 8.214884 8.327975 5.016796 3.389336 5.361276 3.883308 2.154240 3.410678 1.082594 2.154728 7.030737 5.730735 9.356546 9.270604 10.134066 9.261909 7.656081 8.181624 9.362737 8.376061 7.760380 6.524676 5.181774 5.838597 4.966746 2.495508 4.301384 0.000000 7.919642 1.973727 3.057712 2.054712 1.026152 3.204087 3.492788 2.723393 2.681378 4.432436 3.159533 4.661982 3.112386 3.958173 2.168859 5.173776 4.061379 6.231392 5.344944 6.283801 3.658975 3.674616 5.057671 4.147915 5.223113 4.192684 3.079626 2.637617 5.453032 5.217933 4.595479 2.476577 4.092570 2.626528 5.496038 3.455797 7.192885 5.792012 0.000000 C14H19ClN3O2(1+) 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2/rA:39nClOONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;s5;/rC:5.6821,-.2335,-.4303;-2.5981,-.1921,1.7753;-.0175,-.8672,1.0034;-.8689,.9223,-.2607;-1.2472,1.8692,.6325;-.3004,2.8946,-1.0603;-3.5591,-.8085,-.3847;-2.3455,-.9365,.5719;-.9696,-.5293,.0174;-4.7401,-1.5236,.3003;-3.956,.6543,-.6571;-3.2456,-1.519,-1.7129;-.2794,1.5777,-1.2674;1.3219,-.7206,.6373;-.9102,3.0472,.1201;1.9043,-1.6038,-.2658;2.0551,.3044,1.2231;3.2484,-1.4539,-.597;3.4023,.4552,.9006;3.9795,-.4242,-.01;-2.2271,-1.9963,.8171;-.7566,-1.0116,-.9369;-4.5082,-2.5765,.4895;-4.9925,-1.0519,1.2526;-5.6233,-1.4838,-.3429;-4.8906,.6721,-1.2241;-3.2119,1.1875,-1.2532;-4.1223,1.205,.2717;-4.1504,-1.569,-2.3241;-2.8962,-2.5434,-1.5481;-2.4887,-.9864,-2.2956;-2.1523,-.628,2.5127;.1411,1.0632,-2.1172;-1.1201,3.9798,.6208;1.3185,-2.4043,-.7018;1.5753,.9744,1.9263;3.719,-2.1335,-1.2961;3.9879,1.2473,1.3497;-1.7936,1.581,1.4519; 0.6429897 0.1624779 0.1479082 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= 959 RedAO= T EigKep= 1.06D-06 NBF= 959 NBsUse= 958 1.00D-06 EigRej= 9.22D-07 NBFU= 958 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= 1065 1065 1065 1065 1065 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1319.97654077813 -1320.03424557526 -0.057704797132 -1320.03422129317 0.000024282090 -1320.03455640796 -0.000335114788 -1320.03459507628 -0.000038668322 -1320.03459874788 -0.000003671598 -1320.03459918424 -0.000000436355 -1320.03459920892 -0.000000024684 -1320.03459921350 -0.000000004579 -1320.03459921388 -0.000000000376 -1320.03459921378 0.000000000092 -1320.03459921366 0.000000000119 -1320.03459921 12 1.314882244263e+03 -6.589312446058e+03 2.196157848352e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413230499 LenY= 1412065179 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. PT25666.300S 2024-12-24T05:33:03.000 -101.56645 -19.18779 -19.16085 -14.47170 -14.46197 -14.36861 -10.31802 -10.30381 -10.30312 -10.25814 -10.25716 -10.25338 -10.20458 -10.20413 -10.20392 -10.20240 -10.20151 -10.16716 -10.16496 -10.16111 -9.48114 -7.24494 -7.23643 -7.23606 -1.17159 -1.10640 -1.05862 -0.97436 -0.93257 -0.90827 -0.85751 -0.84090 -0.79418 -0.78156 -0.74062 -0.71814 -0.70412 -0.69695 -0.69559 -0.68671 -0.65109 -0.64099 -0.60397 -0.57552 -0.57044 -0.55885 -0.54628 -0.54155 -0.52311 -0.50737 -0.49772 -0.49664 -0.48983 -0.47555 -0.46692 -0.45280 -0.44729 -0.44181 -0.43282 -0.41240 -0.40107 -0.39799 -0.39623 -0.39298 -0.38475 -0.37727 -0.36979 -0.35825 -0.35513 -0.35135 -0.34888 -0.34213 -0.34096 -0.33213 -0.33060 -0.31716 -0.28768 -0.26403 -0.08157 -0.04561 -0.04065 -0.02207 -0.01411 -0.00398 0.00036 0.00274 0.00904 0.01785 0.02358 0.02391 0.02692 0.03145 0.03882 0.04177 0.04344 0.04592 0.05092 0.05616 0.05935 0.06263 0.06317 0.06581 0.06973 0.07406 0.08130 0.08188 0.08845 0.09090 0.09608 0.09801 0.10040 0.10316 0.10815 0.10968 0.11214 0.11582 0.11948 0.12063 0.12250 0.12996 0.13204 0.13644 0.13852 0.14000 0.14330 0.14464 0.14704 0.15012 0.15622 0.15788 0.16125 0.16606 0.16772 0.17135 0.17636 0.17932 0.18020 0.18295 0.18468 0.18689 0.18899 0.19175 0.19292 0.19456 0.20113 0.20275 0.20565 0.20631 0.21029 0.21264 0.21524 0.21915 0.22202 0.22389 0.22817 0.22960 0.23125 0.23296 0.23406 0.24022 0.24085 0.24522 0.24692 0.25179 0.25218 0.25713 0.25864 0.26096 0.26865 0.27014 0.27278 0.27490 0.27948 0.28637 0.29048 0.29179 0.29747 0.29845 0.30107 0.30616 0.31046 0.31368 0.31703 0.31793 0.32810 0.33079 0.33214 0.33491 0.34088 0.34649 0.34856 0.35214 0.35817 0.36386 0.36807 0.36984 0.37160 0.37727 0.38324 0.38774 0.39131 0.39511 0.39715 0.40186 0.40659 0.41008 0.41384 0.41637 0.41989 0.42446 0.43225 0.43534 0.43993 0.44384 0.44633 0.45055 0.45548 0.46320 0.46630 0.46957 0.47253 0.48017 0.48561 0.48716 0.49545 0.49928 0.50089 0.50438 0.51010 0.51467 0.51789 0.52366 0.52926 0.53237 0.53770 0.54217 0.54773 0.54879 0.55446 0.55704 0.55886 0.56177 0.56914 0.57109 0.57316 0.57573 0.57953 0.58028 0.58311 0.58747 0.59067 0.59333 0.59703 0.60246 0.60357 0.61029 0.61363 0.61776 0.62013 0.62570 0.63258 0.63579 0.64088 0.64244 0.64392 0.65281 0.65530 0.66148 0.66692 0.67028 0.67456 0.68401 0.68830 0.69298 0.69663 0.70276 0.70996 0.71547 0.71715 0.72229 0.72748 0.73074 0.73873 0.74280 0.74616 0.74897 0.75344 0.75964 0.76403 0.76839 0.76959 0.77587 0.78688 0.79041 0.79409 0.80170 0.80863 0.81537 0.81969 0.82580 0.83043 0.83287 0.83546 0.84303 0.85448 0.86214 0.86692 0.87044 0.87431 0.87846 0.88656 0.88797 0.89916 0.90988 0.91407 0.92213 0.93026 0.94041 0.94503 0.94865 0.95840 0.96811 0.97254 0.97523 0.98158 0.98770 0.99511 1.00111 1.00543 1.00977 1.01643 1.02085 1.02902 1.03285 1.04074 1.04840 1.05183 1.06160 1.06437 1.07148 1.08025 1.08336 1.08923 1.09031 1.09544 1.10537 1.10927 1.11595 1.12158 1.12727 1.12788 1.13147 1.13883 1.14412 1.14880 1.15164 1.15573 1.16072 1.16312 1.16850 1.17666 1.18163 1.18566 1.18914 1.19585 1.19831 1.20477 1.20930 1.22418 1.22663 1.22747 1.23297 1.23805 1.23969 1.24339 1.24961 1.25385 1.25838 1.26522 1.26727 1.27351 1.27562 1.28157 1.28667 1.29426 1.29492 1.29581 1.30606 1.31269 1.31437 1.31667 1.32459 1.33531 1.33742 1.33932 1.34303 1.34916 1.35865 1.36303 1.36500 1.37385 1.38197 1.38775 1.39015 1.39200 1.40320 1.40650 1.40989 1.42096 1.42623 1.43195 1.43419 1.44067 1.44552 1.45482 1.45846 1.46424 1.46736 1.47443 1.47957 1.49339 1.50073 1.50505 1.51511 1.51881 1.52210 1.53406 1.53851 1.54402 1.54911 1.55987 1.56112 1.56713 1.56887 1.58057 1.58293 1.59035 1.59515 1.60693 1.61032 1.62383 1.62485 1.63399 1.64403 1.65510 1.65888 1.66551 1.66882 1.67541 1.68793 1.69036 1.69420 1.70386 1.71696 1.72782 1.73446 1.74738 1.75634 1.76033 1.77418 1.78143 1.80079 1.80795 1.82563 1.82975 1.83563 1.83615 1.84742 1.85356 1.86181 1.86664 1.88385 1.89795 1.90506 1.90987 1.91353 1.93305 1.94544 1.94992 1.95810 1.96138 1.97104 1.98021 1.98815 1.99437 2.00543 2.01544 2.02821 2.03826 2.05508 2.06352 2.08144 2.08272 2.08814 2.09581 2.11094 2.11419 2.12044 2.13079 2.13499 2.14291 2.14943 2.16098 2.16844 2.17643 2.18538 2.19124 2.20387 2.20746 2.21877 2.22672 2.23138 2.25119 2.25920 2.26152 2.27272 2.28278 2.30350 2.31058 2.31383 2.34879 2.35862 2.36160 2.37219 2.38536 2.39021 2.40416 2.40717 2.42416 2.43354 2.45344 2.46052 2.48231 2.49259 2.50807 2.51724 2.52527 2.53113 2.54205 2.55618 2.56096 2.57302 2.59414 2.60833 2.62022 2.63288 2.64511 2.65794 2.67749 2.69161 2.71017 2.74503 2.75567 2.77362 2.79125 2.79530 2.80163 2.80428 2.80975 2.81825 2.82271 2.83199 2.84428 2.84860 2.86250 2.86573 2.87456 2.87910 2.88539 2.89099 2.89834 2.90637 2.91325 2.92496 2.93241 2.93494 2.94861 2.95912 2.97138 2.97347 2.98292 2.99116 3.00059 3.00519 3.00860 3.03257 3.03661 3.04361 3.04733 3.06154 3.06758 3.07056 3.08876 3.10124 3.11055 3.12326 3.12441 3.13857 3.14183 3.14848 3.15691 3.16025 3.16547 3.17853 3.18787 3.19982 3.20837 3.20977 3.21773 3.22033 3.23639 3.24518 3.24834 3.25513 3.25931 3.27034 3.27550 3.27784 3.28977 3.29485 3.29985 3.31036 3.31867 3.33295 3.34425 3.34806 3.35722 3.36465 3.36886 3.37883 3.38408 3.39510 3.40034 3.41310 3.42256 3.43123 3.43222 3.45425 3.46886 3.47305 3.47996 3.48423 3.49569 3.50063 3.51553 3.52631 3.53393 3.54220 3.55134 3.56360 3.58343 3.58779 3.59542 3.60871 3.61392 3.62804 3.63325 3.64518 3.66538 3.66747 3.68009 3.68250 3.69337 3.71508 3.71821 3.73353 3.74471 3.75011 3.76630 3.78342 3.78976 3.80055 3.80744 3.81361 3.82694 3.83708 3.85742 3.87340 3.87781 3.88484 3.89065 3.90012 3.92295 3.93424 3.94415 3.95411 3.95640 3.96887 3.97709 3.98282 3.99064 4.01156 4.01524 4.02978 4.03985 4.05579 4.06642 4.07734 4.09120 4.11306 4.13111 4.14747 4.15607 4.17467 4.18652 4.19302 4.20806 4.22675 4.23335 4.23892 4.25973 4.26246 4.27945 4.29621 4.30845 4.31268 4.32614 4.33373 4.33852 4.34600 4.35054 4.36223 4.36722 4.37056 4.37820 4.38670 4.38878 4.39399 4.40609 4.42297 4.43151 4.44193 4.44761 4.46404 4.46819 4.48058 4.48704 4.49313 4.50215 4.51803 4.52675 4.53583 4.53967 4.54372 4.55226 4.56714 4.57413 4.59288 4.60346 4.61075 4.63215 4.64224 4.64287 4.66055 4.67336 4.67954 4.68850 4.69768 4.72219 4.74220 4.76441 4.77133 4.78158 4.78501 4.79784 4.80445 4.81353 4.82697 4.84141 4.87396 4.89506 4.90632 4.93346 4.93993 4.95964 4.97083 4.98861 4.99429 5.02711 5.05599 5.06813 5.11422 5.14580 5.14879 5.17275 5.20069 5.21692 5.24451 5.26132 5.30215 5.31279 5.32661 5.37097 5.37228 5.40356 5.41280 5.42429 5.43832 5.47682 5.47937 5.50027 5.51462 5.59768 5.60121 5.62857 5.64175 5.66231 5.68076 5.71179 5.74773 5.77992 5.79296 5.81500 5.82694 5.83331 5.85031 5.86702 5.88326 5.88556 5.92321 5.93174 5.93964 5.96160 5.97295 5.98580 6.00124 6.11723 6.15888 6.20478 6.24385 6.35585 6.36686 6.47216 6.56905 6.60741 6.65659 6.72409 6.76823 7.07590 7.11149 7.12857 7.14591 7.16649 7.17170 7.18309 7.22781 7.23980 7.25449 7.26762 7.27970 7.28649 7.29224 7.30771 7.32525 7.33974 7.34679 7.35011 7.35644 7.37839 7.38930 7.40959 7.41770 7.44144 7.45661 7.46343 7.52970 7.55837 7.58491 7.59752 7.60299 7.61666 7.63211 7.66462 7.68197 7.69377 7.76111 7.80986 7.83804 7.84406 7.86788 7.87779 7.89988 7.91717 7.92590 7.92856 7.95375 7.96545 7.99625 8.00508 8.00895 8.02093 8.14089 8.16325 8.18131 8.19943 8.26050 8.27336 8.28559 8.33706 8.38788 8.40799 8.44494 8.46816 8.61092 8.67656 8.72501 8.78220 8.88787 9.36377 10.01643 10.12119 10.40114 10.45565 10.52171 10.53630 10.58920 10.62331 10.72663 10.84002 10.85681 10.99946 11.09165 11.31628 11.50278 12.27737 14.48190 14.48362 14.49530 14.51323 14.54504 14.68641 14.86099 14.99610 15.08189 15.13907 23.88930 24.30127 24.39849 24.40710 24.42136 24.45872 24.53330 24.93540 24.94607 24.96163 25.14187 25.36694 25.38792 25.79063 26.03509 27.07196 28.07418 36.13381 36.18992 36.31472 50.26008 50.31754 216.02639 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 Cl O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.304765 -0.804305 -0.756797 0.204563 -0.733271 -0.903641 -0.538317 0.902436 0.400300 -0.338552 -0.531398 -0.413029 0.398026 0.407788 0.646843 0.282475 -0.360198 -0.925491 -0.583359 1.317403 0.159177 0.207379 0.155249 0.159034 0.160855 0.157881 0.165604 0.161459 0.155760 0.155057 0.173812 0.319811 0.253340 0.240982 0.166223 0.175499 0.170257 0.168620 0.327292 1.00000 -7.1404 2.0548 1.2204 7.5297 -121.3830 -105.1112 -113.2513 -2.8872 -0.6496 12.7349 -8.1345 8.1373 -0.0028 -2.8872 -0.6496 12.7349 -104.3289 31.0030 23.8396 -28.2657 3.2514 1.9101 -12.1294 1.4643 34.3919 7.7447 -7704.1691 -1378.8480 -693.9489 53.4449 58.7685 -99.6233 141.3763 -67.8790 6.9721 -1431.8355 -1339.6487 -387.3213 60.1962 -54.0050 6.3042 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON07 APULGAR 2024-12-24T00:00:00.000 0 Single Point triadimenol_RR CONF9 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1320.0345992 RMSD=4.928e-09 Dipole=-2.9559595,-0.1602494,-0.1122006 Quadrupole=-3.751954,8.0118478,-4.2598938,6.2311494,1.6959669,6.4158872 PG=C01 [X(C14H19Cl1N3O2)] 0 5.4659569787 -1.0591491311 0.0611808007 0 -2.7923410173 0.4830515035 -1.6268070297 0 -0.0552087715 0.6439356771 -1.1870701495 0 -1.1503066718 -0.5266257536 0.5321453136 0 -1.8367004752 -1.528116504 -0.0706828975 0 -0.9686166476 -2.3363009492 1.7750405652 0 -3.3332383379 1.8080005379 0.3533343196 0 -2.2393530245 1.3984501307 -0.6664629476 0 -0.9419508003 0.7970652254 -0.099377746 0 -4.3856658051 2.6187376342 -0.4280822172 0 -4.0255370933 0.5982689317 1.0081322292 0 -2.7151285193 2.7052447603 1.43962543 0 -0.6191306218 -1.056757351 1.6399657392 0 1.2460703588 0.2526493458 -0.8661556424 0 -1.7267128536 -2.6002254763 0.7054731487 0 2.1159779618 1.1450111675 -0.2481871921 0 1.6501370674 -1.0317222626 -1.2102257374 0 3.4171313484 0.7412928383 0.0396359481 0 2.9530271906 -1.439072319 -0.9308135552 0 3.8178529526 -0.5471982625 -0.3043577318 0 -1.9066186713 2.306564619 -1.1782905605 0 -0.5162578116 1.418348587 0.6889484999 0 -3.9384818225 3.5047441946 -0.8900032844 0 -4.8467541501 2.0179359046 -1.2151401711 0 -5.1753525689 2.9546237964 0.2492866849 0 -4.8683970973 0.9500675789 1.6090587778 0 -3.3630513899 0.0481515841 1.6803400065 0 -4.4191524051 -0.0930896557 0.2593035111 0 -3.5084827773 3.1234662346 2.0645530271 0 -2.1583902493 3.540446543 1.0024656883 0 -2.0416329414 2.1493615011 2.0980682977 0 -2.3439258391 0.6078288409 -2.4728640489 0 0.0027339111 -0.4821500505 2.3083774504 0 -2.2026441385 -3.5394551601 0.4693068299 0 1.7852911451 2.1464465487 0.0004416915 0 0.9514555853 -1.7032578239 -1.6945160011 0 4.1086790068 1.4232312946 0.5178939117 0 3.2840262647 -2.4356098536 -1.1941789211 0 -2.390306601 -1.3101196459 -0.9067358844