Gaussian 16 GINC-HAMILTON10 APULGAR Optimization triadimenol_RR CONF8 octanol EM64L-G16RevC.01 28-Oct-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:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.2/rA:39nClOONN2NCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/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;s6;/rC:-5.6984,-.1299,.2791;2.6414,-.5743,-1.7493;.022,-.672,-.8671;1.2238,1.0234,.1644;1.2746,1.6135,1.3702;1.4925,3.0773,-.2203;3.5339,-1.1847,.4035;2.2921,-1.1365,-.5115;1.0435,-.4294,.0437;4.5053,-2.1912,-.2255;4.2561,.1583,.5392;3.1429,-1.6986,1.7902;1.3509,1.8992,-.8093;-1.2878,-.5071,-.5177;1.4442,2.8706,1.1189;-2.2076,-.8944,-1.4866;-1.7279,.0026,.696;-3.5635,-.7807,-1.2438;-3.0916,.1159,.9375;-4.0008,-.2746,-.0277;1.9613,-2.1776,-.629;.8052,-.785,1.0479;4.0443,-3.1742,-.3431;4.8588,-1.8685,-1.2049;5.3818,-2.3152,.4118;4.5007,.6044,-.4258;5.2005,.0049,1.0655;3.6984,.8888,1.1249;2.5743,-2.6301,1.7338;2.5526,-.9775,2.3593;4.0396,-1.9025,2.3778;2.1012,-.9618,-2.4459;1.3256,1.7135,-1.8697;1.5308,3.6517,1.8557;-1.8597,-1.2914,-2.4319;-1.0507,.3152,1.4789;-4.2715,-1.0884,-2.0016;-3.429,.5114,1.8861;1.5974,3.9674,-.6955; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6516462/Gau-3852379.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6516462/" 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 CONF8 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 6 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 13 15 39 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 1.7311 1.4037 0.963 1.3899 1.3656 1.3434 1.4689 1.3158 1.2931 1.3247 1.3559 1.0144 1.5433 1.5337 1.5309 1.5297 1.5386 1.0987 1.0917 1.092 1.0901 1.0908 1.0909 1.092 1.0898 1.0928 1.0919 1.0913 1.0768 1.391 1.388 1.0772 1.3821 1.0827 1.3896 1.0814 1.3879 1.0818 1.3823 1.0817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 15 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 6 6 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 15 39 39 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 19 109.7 121.0744 120.8556 111.6031 127.5412 104.9246 107.4442 125.6674 126.8768 106.6782 113.8744 110.0153 108.2578 108.2545 109.5686 109.5779 109.6361 111.1068 116.966 106.027 103.2855 108.4696 106.2457 112.6762 112.6167 105.8628 111.0585 111.5645 112.306 110.1146 107.8535 107.4486 107.337 112.7161 109.1137 113.2184 106.8495 108.4249 106.1229 111.8734 112.8807 109.925 107.9763 107.2156 106.681 105.856 127.7091 126.423 114.9864 124.9029 120.1108 110.1707 125.6259 124.2027 120.2301 119.8532 119.9158 119.5443 122.7347 117.7196 119.5399 119.7095 120.7504 120.0714 119.2309 120.6977 119.6549 119.8426 120.5025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 5 5 5 13 13 13 5 5 9 9 4 4 15 15 39 39 13 13 39 39 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 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 9 9 9 9 9 9 13 13 13 13 15 15 13 13 13 13 15 15 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 15 3 8 22 3 8 22 6 33 6 33 6 34 4 33 4 33 5 34 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 18 148.3133 -82.0514 31.4807 -76.7503 161.9417 40.1138 -174.7041 5.3055 179.7001 -0.393 130.623 -112.0758 9.4609 -49.2678 68.0333 -170.4299 0.2758 -178.5276 -179.825 1.3716 0.3504 -179.9596 -0.0508 178.7727 -178.8754 -0.0519 -0.1967 -179.892 178.6096 -1.0857 -67.005 167.4655 52.9832 52.3525 -73.1769 172.3407 175.7916 50.2621 -64.2203 -57.3291 63.8997 -176.5449 179.7321 -59.0391 60.5163 61.0339 -177.7373 -58.1819 -52.5373 -171.0691 70.9961 65.92 -52.6118 -170.5466 -176.2187 65.2495 -52.6852 50.8845 -71.1474 169.8812 -65.3331 172.635 53.6636 176.8035 54.7716 -64.1998 62.3937 -56.2173 -174.7529 -172.1059 69.283 -49.2525 -56.1026 -174.7137 66.7507 179.6577 -0.0013 -0.3514 179.9896 -179.6647 -0.0936 0.3454 179.9165 0.1475 -179.7395 179.8063 -0.0807 -0.1392 179.833 -179.7316 0.2406 179.9567 0.0596 -0.1575 179.9454 -179.9605 -0.0635 0.0677 179.9647 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1749.0546917111 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= 1.29D-06 NBF= 562 NBsUse= 560 1.00D-06 EigRej= 9.84D-07 NBFU= 560 Berny optimization. local minimum Step number 31 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00259 0.00352 0.00398 0.00544 0.00656 0.00899 0.01046 0.01417 0.01880 0.02216 0.02245 0.02261 0.02274 0.02277 0.02292 0.02297 0.02339 0.02437 0.02638 0.02840 0.03942 0.04113 0.04642 0.04807 0.05088 0.05212 0.05336 0.05414 0.05450 0.05492 0.05598 0.05714 0.05774 0.05804 0.06345 0.06990 0.07967 0.09363 0.14553 0.14698 0.15539 0.15782 0.15803 0.15947 0.15987 0.15996 0.16003 0.16012 0.16016 0.16024 0.16040 0.16070 0.16110 0.16202 0.16672 0.16771 0.16999 0.18007 0.20531 0.21664 0.21713 0.21989 0.22360 0.23272 0.24724 0.25082 0.26869 0.27081 0.27803 0.29128 0.30041 0.30886 0.32209 0.33607 0.33783 0.34201 0.34539 0.34589 0.34649 0.34678 0.34724 0.34756 0.34825 0.35032 0.35454 0.35670 0.35692 0.35790 0.35827 0.36265 0.36417 0.36488 0.41490 0.42500 0.43232 0.43662 0.44964 0.45303 0.46872 0.47759 0.47960 0.48314 0.49880 0.50725 0.53128 0.54879 0.56261 0.60705 0.64962 0.73838 -4.99073907e-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 3.33726 2.69445 1.82417 2.65621 2.61858 2.58324 2.80085 2.50310 2.46335 2.52397 2.58499 1.92006 2.93244 2.91432 2.91098 2.90813 2.91390 2.07135 2.05672 2.06880 2.06439 2.06633 2.06346 2.06680 2.06264 2.06903 2.06673 2.06613 2.03316 2.63663 2.63291 2.03620 2.62447 2.04748 2.63839 2.04326 2.63270 2.04586 2.62291 2.04606 1.89583 2.10199 2.11162 1.94495 2.22645 1.82561 1.87566 2.19320 2.21432 1.85833 1.97045 1.92094 1.89444 1.90016 1.91737 1.90908 1.90893 1.91853 2.04701 1.87271 1.80247 1.89935 1.84773 1.96177 1.97102 1.84674 1.93926 1.93962 1.94283 1.92002 1.88940 1.88348 1.88661 1.94679 1.90390 1.96698 1.88046 1.89817 1.86380 1.94549 1.95929 1.91186 1.89213 1.87930 1.87266 1.85144 2.20829 2.22345 2.00211 2.17538 2.10567 1.92709 2.19135 2.16473 2.09499 2.08283 2.10536 2.08248 2.13213 2.06857 2.07949 2.09832 2.10537 2.08883 2.08900 2.10536 2.08258 2.08571 2.11489 2.72119 -1.29821 0.66925 -1.22334 2.93651 0.81632 3.04408 -0.10371 3.11742 -0.00613 2.22204 -2.01475 0.11024 -0.94074 1.10565 -3.05254 0.00533 -3.13767 -3.11674 0.02344 0.00444 3.13992 -0.00241 3.14061 -3.14026 0.00276 -0.00140 -3.13699 3.13640 0.00080 -1.18915 2.90801 0.89135 0.88792 -1.29811 2.96842 3.03726 0.85123 -1.16542 -1.04893 1.05856 -3.13380 3.10819 -1.06750 1.02332 1.02153 3.12902 -1.06334 -0.92157 -2.99674 1.21952 1.13443 -0.94074 -3.00767 -3.07289 1.13512 -0.93180 0.89134 -1.23530 2.96941 -1.13939 3.01715 0.93868 3.07145 0.94481 -1.13367 1.02559 -1.05098 -3.12296 -3.07149 1.13512 -0.93685 -1.01656 -3.09314 1.11807 3.13096 -0.00580 -0.00471 -3.14146 -3.13018 0.00838 0.00488 -3.13976 0.00325 -3.13989 3.13994 -0.00320 -0.00364 3.13913 3.14088 0.00047 3.13742 -0.00207 -0.00262 3.14107 -3.13721 0.00228 0.00320 -3.14050 -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 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-0.00002 -0.00006 -0.00009 -0.00010 -0.00009 -0.00005 -0.00005 -0.00004 0.00002 0.00000 -0.00002 -0.00004 0.00008 0.00003 0.00003 0.00004 0.00002 0.00004 -0.00007 -0.00003 -0.00006 -0.00002 0.00004 0.00003 0.00002 0.00003 0.00002 0.00001 0.00004 0.00003 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00008 0.00009 0.00009 0.00008 0.00008 0.00008 0.00008 0.00008 0.00008 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 -0.00023 -0.00023 -0.00023 -0.00023 -0.00023 -0.00022 -0.00022 -0.00022 -0.00021 0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00003 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00002 -0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00000 3.33727 2.69445 1.82418 2.65622 2.61860 2.58325 2.80085 2.50311 2.46336 2.52398 2.58500 1.92006 2.93246 2.91433 2.91099 2.90813 2.91391 2.07135 2.05672 2.06880 2.06439 2.06633 2.06346 2.06680 2.06264 2.06903 2.06673 2.06613 2.03316 2.63663 2.63292 2.03620 2.62448 2.04748 2.63839 2.04326 2.63271 2.04586 2.62292 2.04606 1.89583 2.10200 2.11159 1.94495 2.22648 1.82562 1.87566 2.19320 2.21432 1.85833 1.97045 1.92094 1.89443 1.90017 1.91738 1.90907 1.90894 1.91852 2.04702 1.87271 1.80247 1.89936 1.84772 1.96178 1.97102 1.84673 1.93927 1.93962 1.94283 1.92002 1.88939 1.88348 1.88661 1.94679 1.90390 1.96700 1.88046 1.89817 1.86379 1.94548 1.95928 1.91186 1.89213 1.87930 1.87267 1.85144 2.20830 2.22345 2.00212 2.17538 2.10567 1.92709 2.19135 2.16473 2.09499 2.08282 2.10536 2.08248 2.13214 2.06856 2.07949 2.09833 2.10537 2.08883 2.08900 2.10536 2.08259 2.08570 2.11489 2.72133 -1.29806 0.66939 -1.22333 2.93653 0.81632 3.04418 -0.10359 3.11740 -0.00619 2.22195 -2.01485 0.11016 -0.94079 1.10560 -3.05259 0.00535 -3.13767 -3.11676 0.02340 0.00452 3.13996 -0.00238 3.14065 -3.14024 0.00280 -0.00147 -3.13702 3.13633 0.00078 -1.18911 2.90804 0.89138 0.88795 -1.29809 2.96843 3.03730 0.85126 -1.16540 -1.04892 1.05857 -3.13379 3.10821 -1.06749 1.02333 1.02154 3.12903 -1.06334 -0.92148 -2.99666 1.21961 1.13451 -0.94066 -3.00759 -3.07281 1.13520 -0.93172 0.89135 -1.23528 2.96942 -1.13937 3.01718 0.93870 3.07148 0.94484 -1.13364 1.02536 -1.05122 -3.12318 -3.07171 1.13489 -0.93708 -1.01678 -3.09336 1.11786 3.13098 -0.00577 -0.00470 -3.14146 -3.13020 0.00834 0.00487 -3.13977 0.00324 -3.13988 3.13993 -0.00319 -0.00364 3.13914 3.14089 0.00048 3.13742 -0.00208 -0.00264 3.14105 -3.13720 0.00229 0.00319 -3.14050 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.000796 0.000213 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.227467e-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 6 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 13 15 39 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 1.766 1.4258 0.9653 1.4056 1.3857 1.367 1.4821 1.3246 1.3036 1.3356 1.3679 1.0161 1.5518 1.5422 1.5404 1.5389 1.542 1.0961 1.0884 1.0948 1.0924 1.0935 1.0919 1.0937 1.0915 1.0949 1.0937 1.0933 1.0759 1.3952 1.3933 1.0775 1.3888 1.0835 1.3962 1.0812 1.3932 1.0826 1.388 1.0827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 15 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 6 6 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 15 39 39 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 19 108.6233 120.4354 120.9869 111.4374 127.5663 104.6 107.4676 125.6609 126.8711 106.4745 112.8983 110.0619 108.5434 108.8713 109.8572 109.382 109.3738 109.9239 117.2852 107.2983 103.2738 108.8249 105.8672 112.4014 112.9308 105.8105 111.1114 111.1322 111.3158 110.009 108.2544 107.9157 108.0948 111.543 109.0852 112.6997 107.7422 108.7572 106.7881 111.4682 112.2588 109.5417 108.4109 107.6758 107.2958 106.0796 126.5258 127.3945 114.7127 124.6403 120.646 110.4142 125.5548 124.0299 120.0342 119.3371 120.6281 119.3174 122.1623 118.5201 119.1462 120.2251 120.6287 119.6811 119.6906 120.6283 119.3233 119.5023 121.1743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 5 5 5 13 13 13 5 5 9 9 4 4 15 15 39 39 13 13 39 39 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 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 9 9 9 9 9 9 13 13 13 13 15 15 13 13 13 13 15 15 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 15 3 8 22 3 8 22 6 33 6 33 6 34 4 33 4 33 5 34 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 1 155.9129 -74.3818 38.3452 -70.0925 168.2497 46.7715 174.4129 -5.942 178.615 -0.3509 127.3138 -115.4366 6.3165 -53.9006 63.349 -174.8979 0.3055 -179.7754 -178.576 1.343 0.2543 179.9044 -0.1382 179.9437 -179.9239 0.158 -0.08 -179.7365 179.7023 0.0459 -68.1332 166.6165 51.0708 50.874 -74.3764 170.078 174.0221 48.7717 -66.7739 -60.0991 60.6511 -179.5534 178.0863 -61.1635 58.632 58.5292 179.2795 -60.925 -52.8018 -171.7008 69.8732 64.9983 -53.9007 -172.3267 -176.0635 65.0376 -53.3885 51.0698 -70.7777 170.1344 -65.2823 172.8701 53.7823 175.9811 54.1335 -64.9543 58.7622 -60.2168 -178.9322 -175.9834 65.0376 -53.6778 -58.2446 -177.2237 64.061 179.3908 -0.3321 -0.2698 -179.9927 -179.3459 0.4799 0.2793 -179.8948 0.186 -179.9024 179.9052 -0.1831 -0.2085 179.859 179.9593 0.0268 179.761 -0.1187 -0.1503 179.97 -179.7487 0.1308 0.1831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0458834612 PCM SMD-Coulomb. 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4.870014 3.585107 5.683977 4.986018 6.023953 2.782593 0.000000 8.073876 5.787716 5.369172 3.164147 2.119849 2.163780 5.460071 5.452966 4.529431 6.935247 4.686355 5.505872 3.212715 5.500548 1.077510 6.618750 4.994036 7.221127 5.769637 6.834218 6.393925 4.603584 7.630012 7.236286 7.274276 4.991602 5.256805 3.619012 6.270365 4.626076 6.020860 6.377974 4.226879 0.000000 4.886011 4.513292 2.525046 4.553926 5.618367 5.773613 6.167856 4.629591 3.927064 6.910181 6.885319 6.737987 4.678760 2.145216 6.244483 1.083478 3.397552 2.153126 3.871538 3.388137 4.489786 4.480923 6.771296 6.839993 7.972517 6.766408 7.948641 6.823032 6.504005 6.658730 7.817929 3.800778 4.301197 7.207139 0.000000 4.866587 5.001946 2.765666 2.771771 2.681699 4.267508 4.949069 4.136565 2.637797 6.317918 5.454110 4.636241 3.804754 2.171214 3.681463 3.414501 1.081247 3.881521 2.135411 3.377355 4.392324 2.153894 6.389306 6.814430 7.042358 5.945885 6.328080 4.872262 4.596612 3.921583 5.610599 5.101631 4.479356 4.321912 4.305118 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5.184975 7.626203 6.662214 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:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.2/rA:39nClOONN2NCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/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;s6;/rC:-5.8507,-.0479,.4292;2.4225,-1.0755,-1.6134;-.1009,-1.0233,-.5471;1.0019,1.0073,-.1259;.9821,1.9489,.8649;1.1539,2.884,-1.1126;3.5318,-.8236,.535;2.2213,-1.1976,-.2072;.9405,-.4385,.1941;4.5526,-1.9316,.2052;4.1129,.5288,.0807;3.291,-.8051,2.0548;1.1014,1.566,-1.3228;-1.423,-.7379,-.2458;1.0797,3.0877,.2381;-2.3538,-1.284,-1.1302;-1.8405,.0218,.845;-3.7117,-1.0775,-.9251;-3.2057,.2291,1.0512;-4.1253,-.3187,.1676;1.9878,-2.2377,.0479;.7697,-.4977,1.2674;4.1956,-2.9102,.5421;4.744,-1.9884,-.8689;5.5015,-1.7281,.7089;4.2302,.5707,-1.0041;5.102,.6615,.5283;3.5055,1.3771,.4011;2.812,-1.7287,2.3959;2.6712,.0407,2.3657;4.2481,-.7155,2.5757;1.7872,-1.644,-2.0662;1.1341,1.0533,-2.2681;1.0949,4.0596,.7031;-2.0056,-1.8715,-1.9713;-1.1407,.4577,1.5444;-4.4367,-1.5012,-1.6085;-3.537,.8167,1.8982;1.2313,3.5961,-1.8332; 0.6232767 0.1553991 0.1422522 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= 578 577 578 578 578 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= 1.07D-06 NBF= 562 NBsUse= 561 1.00D-06 EigRej= 5.97D-07 NBFU= 561 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= 578 578 578 578 578 MxSgAt= 39 MxSgA2= 39. 1 2.80816122e+00 3.35951446e+00 -1.66577372e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 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 -0.014986034 0.001243360 0.002733843 0.003640404 0.004841163 -0.010903630 0.005056699 -0.005100245 -0.010397975 -0.000777919 -0.008599761 -0.004272584 -0.000927596 -0.005288679 0.017948783 0.001548707 0.012329169 -0.004242711 0.001765206 -0.000528646 0.001438380 -0.001923999 -0.007006425 0.008837628 0.003416909 -0.004472229 0.007123124 0.003474064 -0.003333604 -0.002383840 0.002385453 0.005713627 0.000861217 -0.001787563 -0.001346152 0.005524836 -0.000356140 -0.001336681 -0.015924536 -0.007077198 0.000511966 0.001524680 0.001274764 0.012368209 0.009004038 0.000755668 -0.001572171 -0.004586268 0.003273944 0.001869281 0.004825322 -0.002698843 -0.001637565 -0.004475869 -0.000980851 0.001820129 0.004961817 0.007683219 -0.000502073 -0.001501838 -0.000553753 0.001809713 -0.001596716 0.000245446 0.000730490 -0.001331234 -0.001340174 -0.001693141 0.000046699 -0.000679895 0.001484181 -0.001728969 0.001325304 0.000108393 0.001488459 -0.001000835 -0.000743359 -0.002016099 0.001210712 -0.000776832 0.000870765 -0.001807461 0.000180459 0.000193437 -0.000884475 -0.001386414 -0.000723682 -0.000894285 0.001285517 -0.000548608 0.001613635 -0.000119320 0.000321433 -0.001651468 -0.000635955 -0.000969906 0.000279877 -0.001587510 0.001106485 0.000010785 0.000174953 0.000013713 0.001466422 -0.000153476 -0.000124776 0.001129609 -0.000046625 -0.000849819 -0.001006969 -0.000060313 -0.000212439 -0.000797781 0.000250097 0.000654107 0.000576411 0.001206472 -0.000687270 0.017948783 0.004407693 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1319.97969977371 -1319.97970058107 -0.000000807359 -1319.97970058869 -0.000000007622 -1319.97970058936 -0.000000000667 -1319.97970058999 -0.000000000629 -1319.97970059012 -0.000000000133 -1319.97970059021 -0.000000000091 -1319.97970059025 -0.000000000031 -1319.97970059 8 1.315153092558e+03 -6.559632764337e+03 2.181850284350e+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) PT179857.700S Fri Nov 1 00:47:47 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 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 0.352938 -0.339093 -0.002352 0.282092 -0.110015 -0.123415 0.501984 -0.271975 -0.492912 -0.578391 -0.638248 -0.572564 0.033588 -0.211835 -0.004116 -0.093238 -0.363425 -0.441702 -0.483323 0.762305 0.201396 0.243871 0.150667 0.159537 0.157974 0.168620 0.163804 0.151722 0.162156 0.150621 0.166593 0.322312 0.244239 0.217890 0.167296 0.182395 0.183496 0.181300 0.417809 1.00000 -101.56587 -19.19477 -19.14983 -14.46686 -14.44515 -14.40570 -10.32236 -10.31337 -10.29900 -10.26452 -10.25309 -10.24945 -10.20388 -10.20320 -10.20173 -10.20110 -10.19858 -10.16453 -10.16268 -10.15974 -9.48040 -7.24491 -7.23528 -7.23499 -1.16664 -1.11555 -1.05299 -1.00368 -0.92073 -0.90727 -0.85795 -0.83808 -0.80135 -0.78000 -0.75004 -0.71989 -0.70633 -0.69442 -0.69253 -0.67013 -0.65325 -0.63858 -0.61489 -0.58607 -0.56324 -0.55669 -0.54247 -0.53630 -0.52746 -0.51572 -0.50458 -0.50137 -0.48369 -0.46865 -0.46587 -0.45123 -0.43983 -0.43681 -0.43499 -0.41167 -0.40312 -0.40035 -0.39061 -0.38987 -0.38741 -0.38152 -0.37735 -0.37236 -0.36809 -0.34564 -0.34226 -0.33854 -0.33611 -0.33244 -0.32981 -0.30873 -0.28544 -0.25227 -0.06959 -0.04254 -0.04039 -0.03098 -0.01169 -0.00096 0.00271 0.00339 0.00647 0.02032 0.02430 0.02647 0.02815 0.03230 0.03458 0.04480 0.04636 0.04830 0.05279 0.05816 0.06089 0.06225 0.06809 0.07102 0.07546 0.07889 0.08126 0.08755 0.09182 0.09220 0.09710 0.10241 0.10261 0.10615 0.11121 0.11275 0.11708 0.11956 0.12025 0.12571 0.12872 0.13322 0.13480 0.13709 0.14014 0.14196 0.14464 0.15096 0.15277 0.15615 0.16113 0.16390 0.16745 0.17095 0.17554 0.17817 0.17901 0.18432 0.18746 0.18819 0.18993 0.19072 0.19442 0.19968 0.20141 0.20276 0.20602 0.20811 0.21114 0.21462 0.21925 0.22096 0.22193 0.22719 0.22854 0.23310 0.23329 0.24007 0.24340 0.24635 0.24963 0.25139 0.25316 0.25810 0.26332 0.26386 0.26966 0.27242 0.27530 0.27869 0.28178 0.28498 0.28561 0.29085 0.29581 0.30189 0.30844 0.31195 0.31625 0.32016 0.32255 0.32487 0.32807 0.34024 0.34147 0.34809 0.35024 0.35278 0.36159 0.36596 0.37361 0.38157 0.39017 0.39621 0.40033 0.40590 0.41114 0.41959 0.42974 0.43511 0.43891 0.44505 0.45283 0.45351 0.47241 0.47980 0.48898 0.49524 0.49997 0.51860 0.52100 0.52804 0.53389 0.53675 0.54413 0.54968 0.55490 0.56070 0.56649 0.57280 0.57848 0.58590 0.58881 0.59428 0.59632 0.60095 0.60771 0.61403 0.62046 0.63622 0.63879 0.64680 0.65003 0.65391 0.65666 0.66351 0.66913 0.67385 0.68098 0.68258 0.68592 0.69592 0.70004 0.70362 0.71111 0.71609 0.71937 0.72601 0.73115 0.73319 0.73811 0.74775 0.75442 0.76058 0.77239 0.77606 0.78813 0.79612 0.80174 0.80782 0.81725 0.82792 0.82999 0.83513 0.84106 0.84540 0.84795 0.85457 0.85996 0.86895 0.87459 0.89034 0.89354 0.89830 0.91023 0.92205 0.92918 0.94076 0.94317 0.94868 0.96799 0.97953 0.99111 0.99737 1.00421 1.00829 1.02398 1.02977 1.04171 1.04660 1.05142 1.05863 1.06612 1.07013 1.08309 1.09072 1.11241 1.11519 1.12864 1.13991 1.14617 1.16714 1.17529 1.18944 1.20501 1.20887 1.21417 1.22638 1.22739 1.25070 1.26762 1.27776 1.28043 1.30233 1.30803 1.31787 1.32782 1.35741 1.37316 1.38281 1.40882 1.42029 1.44394 1.45212 1.46927 1.47027 1.47626 1.48800 1.49746 1.50530 1.51761 1.52086 1.52778 1.53563 1.54355 1.54892 1.56163 1.56362 1.58304 1.58715 1.59141 1.59689 1.60112 1.60837 1.61342 1.61898 1.62743 1.63176 1.64197 1.64670 1.66055 1.67594 1.68104 1.68907 1.69715 1.69970 1.70964 1.72127 1.72602 1.73229 1.73499 1.74512 1.75652 1.76552 1.77132 1.78828 1.79547 1.80201 1.81712 1.82533 1.83150 1.83850 1.85237 1.87258 1.88132 1.89315 1.89603 1.91359 1.91938 1.92500 1.95365 1.95717 1.96282 1.97231 1.98438 1.99924 2.01367 2.02490 2.02852 2.03099 2.04882 2.05995 2.06901 2.08006 2.08913 2.10900 2.11942 2.13120 2.14215 2.16133 2.17357 2.17730 2.19657 2.20254 2.22687 2.24215 2.25148 2.25486 2.27154 2.27963 2.29200 2.30878 2.31978 2.33366 2.35135 2.38640 2.38739 2.39730 2.40922 2.43968 2.44138 2.45267 2.45425 2.46991 2.48443 2.48788 2.52061 2.52483 2.52953 2.53523 2.53904 2.54207 2.54782 2.56725 2.57928 2.59869 2.60852 2.61469 2.61988 2.64121 2.65070 2.65466 2.66445 2.67634 2.68542 2.69734 2.70654 2.71990 2.72554 2.74090 2.74744 2.74987 2.76085 2.76816 2.77396 2.78270 2.79234 2.79634 2.80906 2.81597 2.81884 2.85195 2.85216 2.86360 2.87995 2.88486 2.90640 2.91768 2.92238 2.93182 2.94064 2.95186 2.98924 3.00557 3.01512 3.03897 3.06015 3.07066 3.07941 3.10122 3.13706 3.15024 3.15361 3.17367 3.18734 3.19187 3.20722 3.26271 3.26860 3.28687 3.29729 3.32821 3.35599 3.39069 3.43397 3.44851 3.46855 3.49096 3.56367 3.59768 3.63590 3.64644 3.67579 3.69531 3.77880 3.79096 3.79389 3.79693 3.81849 3.82674 3.82748 3.84286 3.85561 3.88249 3.90997 3.94498 3.98543 4.00085 4.06517 4.12091 4.14775 4.14929 4.18716 4.23611 4.28495 4.29286 4.34115 4.55789 4.73358 4.83198 4.88396 4.96856 5.08284 5.15620 5.41176 5.44311 5.45303 5.66171 5.81421 9.76761 23.56705 23.76629 23.79400 23.80689 23.89722 23.90690 23.92103 23.95235 23.97928 23.98710 24.00655 24.02645 24.08324 24.16195 25.82062 26.12063 26.58811 35.46040 35.49093 35.62714 49.93215 49.97363 215.75845 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 0.345398 -0.348243 0.014681 0.308869 -0.119833 -0.139876 0.490262 -0.148598 -0.652476 -0.555178 -0.636945 -0.585130 0.018999 -0.415662 -0.006441 -0.232572 -0.023498 -0.741401 -0.406471 1.013472 0.201908 0.252200 0.151542 0.160909 0.158534 0.171147 0.165013 0.143997 0.163405 0.149860 0.167431 0.319292 0.248026 0.221947 0.170328 0.184750 0.187798 0.184888 0.417667 1.00000 2.73347173e+00 3.24101421e+00 -1.67184927e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.9478 8.2378 -4.2494 11.5841 -129.6105 -82.3289 -109.6224 10.9289 1.7608 -7.5849 -22.4232 24.8584 -2.4351 10.9289 1.7608 -7.5849 103.2406 147.1873 -44.1793 52.9210 5.6993 -3.4397 1.4679 19.1182 -46.1293 -32.3099 -8168.3555 -953.5459 -753.1236 37.0918 132.8066 166.3625 -84.8310 -54.8508 -26.7064 -1512.8543 -1400.5738 -285.4896 22.9540 -38.7168 35.9674 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1319.9797006 5.314E-9 3.924E-6 -15.9607203,18.9270556,-2.9663353,9.3976044,3.2141803,1.1780632 C01 [X(C14H19Cl1N3O2)] 2.9578121 3.425862 -0.5347318 0.000000020 -0.000002730 -0.000005762 -0.000000137 -0.000004374 0.000002455 0.000011022 -0.000002888 -0.000002073 0.000009170 -0.000004330 -0.000009745 -0.000018164 -0.000003567 -0.000001109 -0.000002957 0.000000485 -0.000002257 0.000000748 0.000001240 0.000003860 0.000000281 0.000001298 -0.000000405 -0.000001126 -0.000000645 0.000007193 0.000001190 0.000002485 0.000005816 -0.000002099 0.000002181 0.000001872 -0.000001866 0.000002701 0.000003373 -0.000002616 -0.000000552 -0.000000550 -0.000009237 -0.000001709 -0.000004187 0.000007324 0.000004836 0.000001012 0.000006797 -0.000003047 -0.000001533 0.000000694 0.000000334 -0.000000779 -0.000001783 -0.000002031 -0.000002126 0.000004807 -0.000001196 0.000000306 -0.000004838 -0.000003729 -0.000010304 0.000002735 -0.000000502 0.000001864 -0.000001440 0.000004370 0.000000052 0.000001520 0.000000254 0.000005412 0.000002329 0.000000352 0.000004575 0.000001301 0.000002247 0.000005932 0.000000334 0.000001724 0.000001118 0.000000388 0.000003796 0.000003970 -0.000000138 0.000003345 0.000001688 -0.000000216 0.000002597 0.000003229 -0.000001370 0.000002443 0.000002394 -0.000000991 0.000003703 0.000004288 0.000000641 -0.000003454 0.000001767 0.000004184 -0.000000946 -0.000000353 -0.000000627 0.000001507 -0.000003498 0.000002872 -0.000003816 -0.000001835 -0.000001486 0.000002344 -0.000002276 0.000001487 -0.000005305 -0.000004414 -0.000002846 0.000000032 -0.000004837 -0.000005909 0.000000548 -0.000004132 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:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.2/rA:39nClOONN2NCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/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;s6;/rC:-5.7352,.1466,.1757;2.5812,-.7111,-1.7677;.0097,-.8288,-.829;1.1769,.9218,.215;1.1462,1.5307,1.4385;1.4632,2.9933,-.1661;3.5854,-1.165,.3991;2.3008,-1.2286,-.469;1.0352,-.5483,.0905;4.5725,-2.1843,-.2051;4.2486,.2253,.3873;3.2657,-1.5794,1.8463;1.364,1.8004,-.7585;-1.3127,-.5688,-.5066;1.3267,2.7957,1.1806;-2.2185,-.7768,-1.5472;-1.7534,-.1398,.7436;-3.575,-.5617,-1.3413;-3.1172,.0761,.9506;-4.012,-.1344,-.0893;2.0086,-2.2826,-.542;.8055,-.9098,1.091;4.1555,-3.1964,-.1863;4.8177,-1.9343,-1.2399;5.5015,-2.1925,.3716;4.4247,.5769,-.6313;5.2175,.1637,.8909;3.663,.9759,.9213;2.7292,-2.5332,1.8808;2.6681,-.8279,2.37;4.197,-1.7019,2.4059;1.9463,-1.0841,-2.3918;1.424,1.5866,-1.8112;1.3601,3.5858,1.9125;-1.8526,-1.1107,-2.5108;-1.073,.0306,1.5665;-4.2808,-.7237,-2.1461;-3.4666,.4073,1.9204;1.6098,3.8799,-.6404; Gaussian 16 GINC-HAMILTON10 APULGAR Optimization triadimenol_RR CONF8 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:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.2/rA:39nClOONN2NCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/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;s6;/rC:-5.7352,.1466,.1757;2.5812,-.7111,-1.7677;.0097,-.8288,-.829;1.1769,.9218,.215;1.1462,1.5307,1.4385;1.4632,2.9933,-.1661;3.5854,-1.165,.3991;2.3008,-1.2286,-.469;1.0352,-.5483,.0905;4.5725,-2.1843,-.2051;4.2486,.2253,.3873;3.2657,-1.5794,1.8463;1.364,1.8004,-.7585;-1.3127,-.5688,-.5066;1.3267,2.7957,1.1806;-2.2185,-.7768,-1.5472;-1.7534,-.1398,.7436;-3.575,-.5617,-1.3413;-3.1172,.0761,.9506;-4.012,-.1344,-.0893;2.0086,-2.2826,-.542;.8055,-.9098,1.091;4.1555,-3.1964,-.1863;4.8177,-1.9343,-1.2399;5.5015,-2.1925,.3716;4.4247,.5769,-.6313;5.2175,.1637,.8909;3.663,.9759,.9213;2.7292,-2.5332,1.8808;2.6681,-.8279,2.37;4.197,-1.7019,2.4059;1.9463,-1.0841,-2.3918;1.424,1.5866,-1.8112;1.3601,3.5858,1.9125;-1.8526,-1.1107,-2.5108;-1.073,.0306,1.5665;-4.2808,-.7237,-2.1461;-3.4666,.4073,1.9204;1.6098,3.8799,-.6404; Optimization triadimenol_RR CONF8 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 6 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 13 15 39 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 1.766 1.4258 0.9653 1.4056 1.3857 1.367 1.4821 1.3246 1.3036 1.3356 1.3679 1.0161 1.5518 1.5422 1.5404 1.5389 1.542 1.0961 1.0884 1.0948 1.0924 1.0935 1.0919 1.0937 1.0915 1.0949 1.0937 1.0933 1.0759 1.3952 1.3933 1.0775 1.3888 1.0835 1.3962 1.0812 1.3932 1.0826 1.388 1.0827 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 13 15 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 6 6 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 15 39 39 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 19 108.6233 120.4354 120.9869 111.4374 127.5663 104.6 107.4676 125.6609 126.8711 106.4745 112.8983 110.0619 108.5434 108.8713 109.8572 109.382 109.3738 109.9239 117.2852 107.2983 103.2738 108.8249 105.8672 112.4014 112.9308 105.8105 111.1114 111.1322 111.3158 110.009 108.2544 107.9157 108.0948 111.543 109.0852 112.6997 107.7422 108.7572 106.7881 111.4682 112.2588 109.5417 108.4109 107.6758 107.2958 106.0796 126.5258 127.3945 114.7127 124.6403 120.646 110.4142 125.5548 124.0299 120.0342 119.3371 120.6281 119.3174 122.1623 118.5201 119.1462 120.2251 120.6287 119.6811 119.6906 120.6283 119.3233 119.5023 121.1743 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 5 5 5 13 13 13 5 5 9 9 4 4 15 15 39 39 13 13 39 39 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 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 9 9 9 9 9 9 13 13 13 13 15 15 13 13 13 13 15 15 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 15 3 8 22 3 8 22 6 33 6 33 6 34 4 33 4 33 5 34 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 18 155.9129 -74.3818 38.3452 -70.0925 168.2497 46.7715 174.4129 -5.942 178.615 -0.3509 127.3138 -115.4366 6.3165 -53.9006 63.349 -174.8979 0.3055 -179.7754 -178.576 1.343 0.2543 179.9044 -0.1382 179.9437 -179.9239 0.158 -0.08 -179.7365 179.7023 0.0459 -68.1332 166.6165 51.0708 50.874 -74.3764 170.078 174.0221 48.7717 -66.7739 -60.0991 60.6511 -179.5534 178.0863 -61.1635 58.632 58.5292 179.2795 -60.925 -52.8018 -171.7008 69.8732 64.9983 -53.9007 -172.3267 -176.0635 65.0376 -53.3885 51.0698 -70.7777 170.1344 -65.2823 172.8701 53.7823 175.9811 54.1335 -64.9543 58.7622 -60.2168 -178.9322 -175.9834 65.0376 -53.6778 -58.2446 -177.2237 64.061 179.3908 -0.3321 -0.2698 -179.9927 -179.3459 0.4799 0.2793 -179.8948 0.186 -179.9024 179.9052 -0.1831 -0.2085 179.859 179.9593 0.0268 179.761 -0.1187 -0.1503 179.97 -179.7487 0.1308 0.1831 -179.9373 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00146 0.00216 0.00347 0.00394 0.00423 0.00503 0.00877 0.00921 0.01024 0.01315 0.01541 0.01682 0.01699 0.01797 0.02048 0.02425 0.02621 0.02772 0.02780 0.02900 0.02994 0.03586 0.04161 0.04411 0.04507 0.04551 0.04573 0.04653 0.04717 0.04741 0.05019 0.05220 0.05259 0.05605 0.06053 0.06849 0.06875 0.07476 0.08307 0.10000 0.10858 0.11027 0.11127 0.11549 0.11862 0.11878 0.11954 0.12471 0.12549 0.13251 0.13898 0.14333 0.14622 0.14742 0.15392 0.15481 0.15760 0.16534 0.17484 0.17626 0.17890 0.18460 0.19121 0.19392 0.20635 0.21569 0.21786 0.23182 0.24193 0.24922 0.26242 0.27141 0.27462 0.27680 0.28088 0.29292 0.31601 0.32163 0.32983 0.33031 0.33192 0.33265 0.33337 0.33508 0.33727 0.33928 0.34065 0.34182 0.34373 0.35252 0.35847 0.36049 0.36157 0.36266 0.36554 0.37821 0.37989 0.38228 0.41019 0.42136 0.42672 0.43305 0.45299 0.46272 0.46572 0.46965 0.50696 0.51625 0.51991 0.62780 0.63089 Angle between quadratic step and forces= 72.04 degrees. 1 2 0.00029548 0.00000005 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 3.33726 2.69445 1.82417 2.65621 2.61858 2.58324 2.80085 2.50310 2.46335 2.52397 2.58499 1.92006 2.93244 2.91432 2.91098 2.90813 2.91390 2.07135 2.05672 2.06880 2.06439 2.06633 2.06346 2.06680 2.06264 2.06903 2.06673 2.06613 2.03316 2.63663 2.63291 2.03620 2.62447 2.04748 2.63839 2.04326 2.63270 2.04586 2.62291 2.04606 1.89583 2.10199 2.11162 1.94495 2.22645 1.82561 1.87566 2.19320 2.21432 1.85833 1.97045 1.92094 1.89444 1.90016 1.91737 1.90908 1.90893 1.91853 2.04701 1.87271 1.80247 1.89935 1.84773 1.96177 1.97102 1.84674 1.93926 1.93962 1.94283 1.92002 1.88940 1.88348 1.88661 1.94679 1.90390 1.96698 1.88046 1.89817 1.86380 1.94549 1.95929 1.91186 1.89213 1.87930 1.87266 1.85144 2.20829 2.22345 2.00211 2.17538 2.10567 1.92709 2.19135 2.16473 2.09499 2.08283 2.10536 2.08248 2.13213 2.06857 2.07949 2.09832 2.10537 2.08883 2.08900 2.10536 2.08258 2.08571 2.11489 2.72119 -1.29821 0.66925 -1.22334 2.93651 0.81632 3.04408 -0.10371 3.11742 -0.00613 2.22204 -2.01475 0.11024 -0.94074 1.10565 -3.05254 0.00533 -3.13767 -3.11674 0.02344 0.00444 3.13992 -0.00241 3.14061 -3.14026 0.00276 -0.00140 -3.13699 3.13640 0.00080 -1.18915 2.90801 0.89135 0.88792 -1.29811 2.96842 3.03726 0.85123 -1.16542 -1.04893 1.05856 -3.13380 3.10819 -1.06750 1.02332 1.02153 3.12902 -1.06334 -0.92157 -2.99674 1.21952 1.13443 -0.94074 -3.00767 -3.07289 1.13512 -0.93180 0.89134 -1.23530 2.96941 -1.13939 3.01715 0.93868 3.07145 0.94481 -1.13367 1.02559 -1.05098 -3.12296 -3.07149 1.13512 -0.93685 -1.01656 -3.09314 1.11807 3.13096 -0.00580 -0.00471 -3.14146 -3.13018 0.00838 0.00488 -3.13976 0.00325 -3.13989 3.13994 -0.00320 -0.00364 3.13913 3.14088 0.00047 3.13742 -0.00207 -0.00262 3.14107 -3.13721 0.00228 0.00320 -3.14050 -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 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -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 -0.00001 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 0.00001 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 0.00001 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 -0.00001 -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 -0.00000 0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -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 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00000 0.00003 -0.00008 -0.00001 0.00009 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00003 0.00004 -0.00002 0.00001 -0.00001 -0.00004 0.00003 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00011 0.00010 0.00012 0.00005 0.00006 0.00003 0.00008 0.00009 -0.00001 -0.00008 -0.00031 -0.00032 -0.00032 -0.00024 -0.00025 -0.00025 0.00004 -0.00007 -0.00003 -0.00014 0.00008 0.00008 0.00001 0.00012 0.00012 0.00023 -0.00006 -0.00006 -0.00017 -0.00017 0.00019 0.00021 0.00017 0.00020 0.00021 0.00018 0.00020 0.00022 0.00019 0.00015 0.00015 0.00015 0.00013 0.00013 0.00013 0.00013 0.00013 0.00013 0.00033 0.00033 0.00035 0.00034 0.00034 0.00036 0.00033 0.00033 0.00036 0.00009 0.00009 0.00008 0.00010 0.00010 0.00009 0.00010 0.00010 0.00009 -0.00020 -0.00023 -0.00019 -0.00021 -0.00024 -0.00020 -0.00020 -0.00023 -0.00018 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -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 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00000 0.00003 -0.00008 -0.00001 0.00009 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00003 0.00004 -0.00002 0.00001 -0.00001 -0.00004 0.00003 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00011 0.00010 0.00012 0.00005 0.00006 0.00003 0.00008 0.00009 -0.00001 -0.00008 -0.00031 -0.00032 -0.00032 -0.00024 -0.00025 -0.00025 0.00004 -0.00007 -0.00003 -0.00014 0.00008 0.00008 0.00001 0.00012 0.00012 0.00023 -0.00006 -0.00006 -0.00017 -0.00017 0.00019 0.00021 0.00017 0.00020 0.00021 0.00018 0.00020 0.00022 0.00019 0.00015 0.00015 0.00015 0.00013 0.00013 0.00013 0.00013 0.00013 0.00013 0.00033 0.00033 0.00035 0.00034 0.00034 0.00036 0.00033 0.00033 0.00036 0.00009 0.00009 0.00008 0.00010 0.00010 0.00009 0.00010 0.00010 0.00009 -0.00020 -0.00023 -0.00019 -0.00021 -0.00024 -0.00020 -0.00020 -0.00023 -0.00018 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 3.33725 2.69444 1.82418 2.65621 2.61861 2.58325 2.80085 2.50310 2.46336 2.52398 2.58499 1.92006 2.93245 2.91433 2.91099 2.90813 2.91391 2.07135 2.05672 2.06880 2.06438 2.06633 2.06346 2.06680 2.06264 2.06903 2.06673 2.06613 2.03316 2.63662 2.63292 2.03620 2.62449 2.04748 2.63838 2.04326 2.63269 2.04586 2.62293 2.04606 1.89583 2.10203 2.11154 1.94494 2.22654 1.82562 1.87567 2.19319 2.21432 1.85833 1.97046 1.92093 1.89444 1.90016 1.91738 1.90907 1.90892 1.91852 2.04701 1.87271 1.80249 1.89939 1.84771 1.96178 1.97100 1.84670 1.93929 1.93963 1.94283 1.92001 1.88939 1.88348 1.88661 1.94680 1.90390 1.96699 1.88044 1.89818 1.86378 1.94547 1.95930 1.91186 1.89213 1.87930 1.87266 1.85144 2.20829 2.22345 2.00211 2.17538 2.10567 1.92708 2.19135 2.16473 2.09499 2.08283 2.10536 2.08248 2.13214 2.06856 2.07949 2.09832 2.10537 2.08883 2.08900 2.10535 2.08259 2.08570 2.11489 2.72130 -1.29811 0.66937 -1.22330 2.93657 0.81634 3.04416 -0.10362 3.11741 -0.00620 2.22173 -2.01507 0.10992 -0.94098 1.10540 -3.05279 0.00537 -3.13774 -3.11677 0.02330 0.00452 3.14000 -0.00240 3.14073 -3.14015 0.00299 -0.00146 -3.13705 3.13623 0.00063 -1.18896 2.90821 0.89153 0.88812 -1.29790 2.96860 3.03746 0.85145 -1.16524 -1.04878 1.05871 -3.13365 3.10832 -1.06737 1.02345 1.02166 3.12915 -1.06321 -0.92124 -2.99641 1.21987 1.13477 -0.94040 -3.00731 -3.07256 1.13545 -0.93145 0.89143 -1.23522 2.96949 -1.13930 3.01725 0.93877 3.07155 0.94491 -1.13357 1.02539 -1.05121 -3.12314 -3.07170 1.13488 -0.93705 -1.01676 -3.09337 1.11789 3.13097 -0.00578 -0.00471 -3.14146 -3.13019 0.00837 0.00487 -3.13975 0.00325 -3.13987 3.13994 -0.00318 -0.00364 3.13914 3.14088 0.00048 3.13741 -0.00208 -0.00264 3.14105 -3.13720 0.00229 0.00319 -3.14051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.001362 0.000295 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.649147e-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 6 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 13 15 39 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 1.766 1.4258 0.9653 1.4056 1.3857 1.367 1.4821 1.3246 1.3036 1.3356 1.3679 1.0161 1.5518 1.5422 1.5404 1.5389 1.542 1.0961 1.0884 1.0948 1.0924 1.0935 1.0919 1.0937 1.0915 1.0949 1.0937 1.0933 1.0759 1.3952 1.3933 1.0775 1.3888 1.0835 1.3962 1.0812 1.3932 1.0826 1.388 1.0827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 15 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 6 6 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 15 39 39 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 19 108.6233 120.4354 120.9869 111.4374 127.5663 104.6 107.4676 125.6609 126.8711 106.4745 112.8983 110.0619 108.5434 108.8713 109.8572 109.382 109.3738 109.9239 117.2852 107.2983 103.2738 108.8249 105.8672 112.4014 112.9308 105.8105 111.1114 111.1322 111.3158 110.009 108.2544 107.9157 108.0948 111.543 109.0852 112.6997 107.7422 108.7572 106.7881 111.4682 112.2588 109.5417 108.4109 107.6758 107.2958 106.0796 126.5258 127.3945 114.7127 124.6403 120.646 110.4142 125.5548 124.0299 120.0342 119.3371 120.6281 119.3174 122.1623 118.5201 119.1462 120.2251 120.6287 119.6811 119.6906 120.6283 119.3233 119.5023 121.1743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 5 5 5 13 13 13 5 5 9 9 4 4 15 15 39 39 13 13 39 39 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 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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 9 9 9 9 9 9 13 13 13 13 15 15 13 13 13 13 15 15 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 15 3 8 22 3 8 22 6 33 6 33 6 34 4 33 4 33 5 34 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 1 155.9129 -74.3818 38.3452 -70.0925 168.2497 46.7715 174.4129 -5.942 178.615 -0.3509 127.3138 -115.4366 6.3165 -53.9006 63.349 -174.8979 0.3055 -179.7754 -178.576 1.343 0.2543 179.9044 -0.1382 179.9437 -179.9239 0.158 -0.08 -179.7365 179.7023 0.0459 -68.1332 166.6165 51.0708 50.874 -74.3764 170.078 174.0221 48.7717 -66.7739 -60.0991 60.6511 -179.5534 178.0863 -61.1635 58.632 58.5292 179.2795 -60.925 -52.8018 -171.7008 69.8732 64.9983 -53.9007 -172.3267 -176.0635 65.0376 -53.3885 51.0698 -70.7777 170.1344 -65.2823 172.8701 53.7823 175.9811 54.1335 -64.9543 58.7622 -60.2168 -178.9322 -175.9834 65.0376 -53.6778 -58.2446 -177.2237 64.061 179.3908 -0.3321 -0.2698 -179.9927 -179.3459 0.4799 0.2793 -179.8948 0.186 -179.9024 179.9052 -0.1831 -0.2085 179.859 179.9593 0.0268 179.761 -0.1187 -0.1503 179.97 -179.7487 0.1308 0.1831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1742.6990841661 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 -0.0463936016 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 8.583393 0.000000 5.913096 2.739993 0.000000 6.955543 2.927331 2.348821 0.000000 7.131900 4.167043 3.464170 1.366991 0.000000 7.748388 4.187833 4.142606 2.125664 2.194171 0.000000 9.415136 2.430969 3.795698 3.192148 3.781143 4.702696 0.000000 8.178273 1.425839 2.353418 2.520976 3.547600 4.314908 1.551783 0.000000 6.806476 2.422680 1.405607 1.482145 2.480249 3.576617 2.641878 1.541971 0.000000 10.574845 2.928736 4.800624 4.621110 5.314348 6.039672 1.542193 2.478654 3.908551 0.000000 9.986323 2.881168 4.534179 3.154353 3.526130 3.965667 1.540425 2.577040 3.318513 2.502456 0.000000 9.315905 3.779322 4.280425 3.644208 3.785662 5.311173 1.538914 2.532718 3.020151 2.506368 2.520245 0.000000 7.348871 2.967780 2.958363 1.324585 2.224130 1.335629 3.881838 3.183782 2.518960 5.145776 3.480609 4.671656 0.000000 4.531697 4.095429 1.385695 2.990057 3.773222 4.528815 5.016693 3.673390 2.422644 6.110325 5.688318 5.245824 3.583416 0.000000 7.609091 4.750089 4.348571 2.113352 1.303550 1.367918 4.625955 4.457011 3.529225 6.103725 3.971526 4.831550 2.179892 4.597029 0.000000 4.023458 4.805204 2.341672 4.185608 5.055703 5.447606 6.133911 4.668061 3.649749 7.064029 6.824208 6.498963 4.483100 1.395243 5.724699 0.000000 4.032265 5.041970 2.460942 3.161203 3.417794 4.581568 5.447302 4.369488 2.893025 6.715454 6.023624 5.336645 3.967203 1.393277 4.277318 2.422752 0.000000 2.733038 6.172773 3.630998 5.215734 5.864791 6.277223 7.393631 5.977554 4.827456 8.384904 8.050876 7.615270 5.505738 2.411481 6.454430 1.388812 2.800575 0.000000 2.731202 6.362367 3.709853 4.437929 4.531017 5.544058 6.838830 5.750814 4.286207 8.097929 7.388744 6.654627 5.096509 2.407387 5.215076 2.788171 1.396176 2.422672 0.000000 1.766000 6.827809 4.147655 5.304026 5.631503 6.306052 7.682554 6.418136 5.067282 8.826609 8.282108 7.668070 5.752566 2.765700 6.220947 2.398834 2.407273 1.393165 1.387985 0.000000 8.147551 2.073559 2.488245 3.395977 4.382571 5.317327 2.149656 1.096112 2.086931 2.587815 3.488630 2.789012 4.139201 3.737515 5.405611 4.598516 4.516281 5.897236 5.836501 6.408339 0.000000 6.688400 3.371150 2.079973 2.064054 2.488589 4.153037 2.876096 2.184300 1.088371 4.182651 3.693035 2.659190 3.328351 2.674931 3.743068 4.015290 2.694752 5.022619 4.047126 5.020231 2.449183 0.000000 10.446688 3.340035 4.817288 5.098306 5.834499 6.749949 2.189571 2.718821 4.101908 1.094762 3.470711 2.745552 5.752214 6.075178 6.765739 6.952321 6.717357 8.248465 8.055686 8.723140 2.360259 4.252360 0.000000 10.848842 2.603223 4.950520 4.850709 5.714876 6.057038 2.190110 2.725244 4.242439 1.092426 2.763307 3.472622 5.109609 6.323234 6.357540 7.137382 7.094613 8.504819 8.473589 9.084384 2.915328 4.751859 1.772321 0.000000 11.479302 3.911453 5.784583 5.331627 5.828374 6.594760 2.174398 3.446801 4.767708 1.093454 2.723297 2.747699 5.860045 7.059811 6.554839 8.079922 7.548935 9.379651 8.931087 9.744502 3.611534 4.920949 1.769357 1.769476 0.000000 10.201001 2.519696 4.637635 3.373946 3.992806 3.850488 2.191009 2.792383 3.643640 2.797843 1.091934 3.483050 3.298677 5.851980 4.219413 6.841333 6.369726 8.111517 7.722251 8.483958 3.744615 4.275005 3.808967 2.613646 3.136125 0.000000 10.976044 3.844903 5.573538 4.166303 4.329450 4.818609 2.161213 3.506420 4.317342 2.670244 1.093702 2.785807 4.499879 6.718067 4.706313 7.881816 6.979078 9.100429 8.335346 9.286179 4.281841 4.545141 3.684857 3.016894 2.429450 1.765322 0.000000 9.464088 3.353620 4.434732 2.585023 2.628566 3.176746 2.204989 2.940788 3.149375 3.476024 1.091501 2.746384 2.964283 5.402002 2.972691 6.614914 5.532937 7.737726 6.839619 7.820413 3.936415 3.427781 4.344771 3.804391 3.704244 1.774878 1.754184 0.000000 9.040741 4.080817 4.200408 4.137830 4.383710 6.027864 2.190969 2.721549 3.164618 2.805393 3.485441 1.094883 5.254485 5.088719 5.554650 6.270240 5.207246 7.349307 6.469480 7.421543 2.540034 2.638120 2.597509 3.802456 3.174829 4.342604 3.800620 3.755777 0.000000 8.739597 4.140224 4.159420 3.151069 2.957510 4.741856 2.199869 2.890570 2.817962 3.478161 2.745529 1.093668 4.289048 4.918184 4.042780 6.263091 4.761167 7.267878 6.025093 7.152152 3.321244 2.260950 3.789058 4.344643 3.726164 3.750592 3.109707 2.518271 1.775176 0.000000 10.345946 4.583779 5.362825 4.561216 4.548925 6.011138 2.165474 3.476262 4.085200 2.681587 2.791311 1.093347 5.505008 6.334220 5.474272 7.592170 6.372622 8.703203 7.666545 8.721814 3.716985 3.722666 2.992456 3.705523 2.466006 3.803886 2.610973 3.107955 1.766670 1.761399 0.000000 8.192201 0.965312 2.501614 3.378035 4.706243 4.670443 3.237741 1.960592 2.697990 3.590204 3.839139 4.466324 3.365613 3.800049 5.310255 4.260675 4.940677 5.644590 6.177082 6.457869 2.205038 3.669072 3.769192 3.208556 4.637337 3.464252 4.799385 4.262338 4.579092 4.823052 5.335307 0.000000 7.568042 2.573066 2.966396 2.146748 3.262029 2.164917 4.138750 3.239779 2.885404 5.168484 3.829517 5.176214 1.075905 3.719825 3.228336 4.350081 4.427579 5.461348 5.525480 5.956199 4.113820 3.877879 5.742737 4.923516 5.972724 3.378787 4.870014 3.585107 5.683977 4.986018 6.023953 2.782593 0.000000 8.073876 5.787716 5.369172 3.164147 2.119849 2.163780 5.460071 5.452966 4.529431 6.935247 4.686355 5.505872 3.212715 5.500548 1.077510 6.618750 4.994036 7.221127 5.769637 6.834218 6.393925 4.603584 7.630012 7.236286 7.274276 4.991602 5.256805 3.619012 6.270365 4.626076 6.020860 6.377974 4.226879 0.000000 4.886011 4.513292 2.525046 4.553926 5.618367 5.773613 6.167856 4.629591 3.927064 6.910181 6.885319 6.737987 4.678760 2.145216 6.244483 1.083478 3.397552 2.153126 3.871538 3.388137 4.489786 4.480923 6.771296 6.839993 7.972517 6.766408 7.948641 6.823032 6.504005 6.658730 7.817929 3.800778 4.301197 7.207139 0.000000 4.866587 5.001946 2.765666 2.771771 2.681699 4.267508 4.949069 4.136565 2.637797 6.317918 5.454110 4.636241 3.804754 2.171214 3.681463 3.414501 1.081247 3.881521 2.135411 3.377355 4.392324 2.153894 6.389306 6.814430 7.042358 5.945885 6.328080 4.872262 4.596612 3.921583 5.610599 5.101631 4.479356 4.321912 4.305118 0.000000 2.874670 6.872434 4.489365 6.170019 6.883626 7.122537 8.279571 6.810679 5.770006 9.180562 8.948156 8.580309 6.337203 3.394423 7.409296 2.148173 3.883195 1.082622 3.403446 2.156345 6.675351 6.031959 9.007055 9.223308 10.207389 8.931542 10.011440 8.683393 8.284380 8.288202 9.672160 6.242348 6.163946 8.177025 2.485798 4.964103 0.000000 2.873760 7.171323 4.601246 4.973417 4.771988 5.945020 7.383591 6.453522 4.952516 8.709831 7.868083 7.019683 5.696574 3.388561 5.406224 3.870900 2.149216 3.404351 1.082729 2.151759 6.578472 4.546799 8.690303 9.170565 9.464948 8.295324 8.748282 7.221598 6.858287 6.273955 7.963312 7.079446 6.263619 5.779217 4.954259 2.448747 4.298700 0.000000 8.279597 4.826127 4.976720 3.109524 3.170970 1.016052 5.516764 5.157877 4.524697 6.763265 4.623323 6.223270 2.097278 5.324391 2.138097 6.096117 5.420722 6.863043 6.272419 6.929803 6.176108 5.156150 7.533949 6.667470 7.283146 4.339766 5.400971 3.884304 6.981175 5.687283 6.865081 5.274656 2.581537 2.581814 6.355424 5.184975 7.626203 6.662214 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:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.2/rA:39nClOONN2NCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/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;s6;/rC:-5.8507,-.0479,.4292;2.4225,-1.0755,-1.6134;-.1009,-1.0233,-.5471;1.0019,1.0073,-.1259;.9821,1.9489,.8649;1.1539,2.884,-1.1126;3.5318,-.8236,.535;2.2213,-1.1976,-.2072;.9405,-.4385,.1941;4.5526,-1.9316,.2052;4.1129,.5288,.0807;3.291,-.8051,2.0548;1.1014,1.566,-1.3228;-1.423,-.7379,-.2458;1.0797,3.0877,.2381;-2.3538,-1.284,-1.1302;-1.8405,.0218,.845;-3.7117,-1.0775,-.9251;-3.2057,.2291,1.0512;-4.1253,-.3187,.1676;1.9878,-2.2377,.0479;.7697,-.4977,1.2674;4.1956,-2.9102,.5421;4.744,-1.9884,-.8689;5.5015,-1.7281,.7089;4.2302,.5707,-1.0041;5.102,.6615,.5283;3.5055,1.3771,.4011;2.812,-1.7287,2.3959;2.6712,.0407,2.3657;4.2481,-.7155,2.5757;1.7872,-1.644,-2.0662;1.1341,1.0533,-2.2681;1.0949,4.0596,.7031;-2.0056,-1.8715,-1.9713;-1.1407,.4577,1.5444;-4.4367,-1.5012,-1.6085;-3.537,.8167,1.8982;1.2313,3.5961,-1.8332; 0.6232767 0.1553991 0.1422522 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= 1.07D-06 NBF= 562 NBsUse= 561 1.00D-06 EigRej= 5.97D-07 NBFU= 561 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= 578 578 578 578 578 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1319.97970059021 -1319.97970059019 0.000000000020 -1319.97970059 2 1.315153092615e+03 -6.559632764815e+03 2.181850284773e+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= 820000000 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= 3.77D-14 1.00D-09 XBig12= 1.99D+02 7.44D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.77D-14 1.00D-09 XBig12= 3.51D+01 1.55D+00. 117 vectors produced by pass 2 Test12= 3.77D-14 1.00D-09 XBig12= 2.49D-01 4.88D-02. 117 vectors produced by pass 3 Test12= 3.77D-14 1.00D-09 XBig12= 8.99D-04 3.59D-03. 117 vectors produced by pass 4 Test12= 3.77D-14 1.00D-09 XBig12= 2.28D-06 2.24D-04. 98 vectors produced by pass 5 Test12= 3.77D-14 1.00D-09 XBig12= 4.23D-09 9.34D-06. 38 vectors produced by pass 6 Test12= 3.77D-14 1.00D-09 XBig12= 6.57D-12 2.64D-07. 3 vectors produced by pass 7 Test12= 3.77D-14 1.00D-09 XBig12= 7.14D-15 7.65D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 724 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 262.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 301.628 -3.864 241.851 -2.579 24.496 244.397 313.989 -4.286 269.741 -4.531 31.267 289.342 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT62052.600S Fri Nov 1 10:34:54 2024 -101.56587 -19.19477 -19.14983 -14.46686 -14.44515 -14.40570 -10.32236 -10.31337 -10.29900 -10.26452 -10.25309 -10.24945 -10.20388 -10.20320 -10.20173 -10.20110 -10.19858 -10.16453 -10.16268 -10.15974 -9.48040 -7.24491 -7.23528 -7.23499 -1.16664 -1.11555 -1.05299 -1.00368 -0.92073 -0.90727 -0.85795 -0.83808 -0.80135 -0.78000 -0.75004 -0.71989 -0.70633 -0.69442 -0.69253 -0.67013 -0.65325 -0.63858 -0.61489 -0.58607 -0.56324 -0.55669 -0.54247 -0.53630 -0.52746 -0.51572 -0.50458 -0.50137 -0.48369 -0.46865 -0.46587 -0.45123 -0.43983 -0.43681 -0.43499 -0.41167 -0.40312 -0.40035 -0.39061 -0.38987 -0.38741 -0.38152 -0.37735 -0.37236 -0.36809 -0.34564 -0.34226 -0.33854 -0.33611 -0.33244 -0.32981 -0.30873 -0.28544 -0.25227 -0.06959 -0.04254 -0.04039 -0.03098 -0.01169 -0.00096 0.00271 0.00339 0.00647 0.02032 0.02430 0.02647 0.02815 0.03230 0.03458 0.04480 0.04636 0.04830 0.05279 0.05816 0.06089 0.06225 0.06809 0.07102 0.07546 0.07889 0.08126 0.08755 0.09182 0.09220 0.09710 0.10241 0.10261 0.10615 0.11121 0.11275 0.11708 0.11956 0.12025 0.12571 0.12872 0.13322 0.13480 0.13709 0.14014 0.14196 0.14464 0.15096 0.15277 0.15615 0.16113 0.16390 0.16745 0.17095 0.17554 0.17817 0.17901 0.18432 0.18746 0.18819 0.18993 0.19072 0.19442 0.19968 0.20141 0.20276 0.20602 0.20811 0.21114 0.21462 0.21925 0.22096 0.22193 0.22719 0.22854 0.23310 0.23329 0.24007 0.24340 0.24635 0.24963 0.25139 0.25316 0.25810 0.26332 0.26386 0.26966 0.27242 0.27530 0.27869 0.28178 0.28498 0.28561 0.29085 0.29581 0.30189 0.30844 0.31195 0.31625 0.32016 0.32255 0.32487 0.32807 0.34024 0.34147 0.34809 0.35024 0.35278 0.36159 0.36596 0.37361 0.38157 0.39017 0.39621 0.40033 0.40590 0.41114 0.41959 0.42974 0.43511 0.43891 0.44505 0.45283 0.45351 0.47241 0.47980 0.48898 0.49524 0.49997 0.51860 0.52100 0.52804 0.53389 0.53675 0.54413 0.54968 0.55490 0.56070 0.56649 0.57280 0.57848 0.58590 0.58881 0.59428 0.59632 0.60095 0.60771 0.61403 0.62046 0.63622 0.63879 0.64680 0.65003 0.65391 0.65666 0.66351 0.66913 0.67385 0.68098 0.68258 0.68592 0.69592 0.70004 0.70362 0.71111 0.71609 0.71937 0.72601 0.73115 0.73319 0.73811 0.74775 0.75442 0.76058 0.77239 0.77606 0.78813 0.79612 0.80174 0.80782 0.81725 0.82792 0.82999 0.83513 0.84106 0.84540 0.84795 0.85457 0.85996 0.86895 0.87459 0.89034 0.89354 0.89830 0.91023 0.92205 0.92918 0.94076 0.94317 0.94868 0.96799 0.97953 0.99111 0.99737 1.00421 1.00829 1.02398 1.02977 1.04171 1.04660 1.05142 1.05863 1.06612 1.07013 1.08309 1.09072 1.11241 1.11519 1.12864 1.13991 1.14617 1.16714 1.17529 1.18944 1.20501 1.20887 1.21417 1.22638 1.22739 1.25070 1.26762 1.27776 1.28043 1.30233 1.30803 1.31787 1.32782 1.35741 1.37316 1.38281 1.40882 1.42029 1.44394 1.45212 1.46927 1.47027 1.47626 1.48800 1.49746 1.50530 1.51761 1.52086 1.52778 1.53563 1.54355 1.54892 1.56163 1.56362 1.58304 1.58715 1.59141 1.59689 1.60112 1.60837 1.61342 1.61898 1.62743 1.63176 1.64197 1.64670 1.66055 1.67594 1.68104 1.68907 1.69715 1.69970 1.70964 1.72127 1.72602 1.73229 1.73499 1.74512 1.75652 1.76552 1.77132 1.78828 1.79547 1.80201 1.81712 1.82533 1.83150 1.83850 1.85237 1.87258 1.88132 1.89315 1.89603 1.91359 1.91938 1.92500 1.95365 1.95717 1.96282 1.97231 1.98438 1.99924 2.01367 2.02490 2.02852 2.03099 2.04882 2.05995 2.06901 2.08006 2.08913 2.10900 2.11942 2.13120 2.14215 2.16133 2.17357 2.17730 2.19657 2.20254 2.22687 2.24215 2.25148 2.25486 2.27154 2.27963 2.29200 2.30878 2.31978 2.33366 2.35135 2.38640 2.38739 2.39730 2.40922 2.43968 2.44138 2.45267 2.45425 2.46991 2.48443 2.48788 2.52061 2.52483 2.52953 2.53523 2.53904 2.54207 2.54782 2.56725 2.57928 2.59869 2.60852 2.61469 2.61988 2.64121 2.65070 2.65466 2.66445 2.67634 2.68542 2.69734 2.70654 2.71990 2.72554 2.74090 2.74744 2.74987 2.76085 2.76816 2.77396 2.78270 2.79234 2.79634 2.80906 2.81597 2.81884 2.85195 2.85216 2.86360 2.87995 2.88486 2.90640 2.91768 2.92238 2.93182 2.94064 2.95186 2.98924 3.00557 3.01512 3.03897 3.06015 3.07066 3.07941 3.10122 3.13706 3.15024 3.15361 3.17367 3.18734 3.19187 3.20722 3.26271 3.26860 3.28687 3.29729 3.32821 3.35599 3.39069 3.43397 3.44851 3.46855 3.49096 3.56367 3.59768 3.63590 3.64644 3.67579 3.69531 3.77880 3.79096 3.79389 3.79693 3.81849 3.82674 3.82748 3.84286 3.85561 3.88249 3.90997 3.94498 3.98543 4.00085 4.06517 4.12091 4.14775 4.14929 4.18716 4.23611 4.28495 4.29286 4.34115 4.55789 4.73358 4.83198 4.88396 4.96856 5.08284 5.15620 5.41176 5.44311 5.45303 5.66171 5.81421 9.76761 23.56705 23.76629 23.79400 23.80689 23.89722 23.90690 23.92103 23.95235 23.97928 23.98710 24.00655 24.02645 24.08324 24.16195 25.82062 26.12063 26.58811 35.46040 35.49093 35.62714 49.93215 49.97363 215.75845 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 0.345398 -0.348243 0.014681 0.308869 -0.119833 -0.139876 0.490262 -0.148598 -0.652476 -0.555178 -0.636945 -0.585130 0.018999 -0.415662 -0.006441 -0.232572 -0.023498 -0.741401 -0.406471 1.013472 0.201908 0.252200 0.151542 0.160909 0.158534 0.171147 0.165013 0.143997 0.163405 0.149860 0.167431 0.319292 0.248026 0.221947 0.170328 0.184750 0.187798 0.184888 0.417667 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 0.345398 -0.028951 0.014681 0.308869 -0.119833 0.277791 0.490262 0.053310 -0.400276 -0.084193 -0.156788 -0.104434 0.267025 -0.415662 0.215506 -0.062244 0.161253 -0.553604 -0.221583 1.013472 1.00000 2.73347167e+00 3.24101417e+00 -1.67184930e+00 3.01628093e+02 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1.241 20 0.722 1.589 1.197 21 0.745 1.525 1.062 22 0.750 1.514 1.041 23 0.774 1.449 0.928 24 0.783 1.426 0.890 25 0.789 1.411 0.868 26 0.830 1.310 0.730 27 0.872 1.213 0.618 28 0.901 1.149 0.553 29 0.912 1.125 0.531 30 0.973 1.003 0.427 0.197383e+23 22.295310 51.336848 0.133287e+08 7.124788 16.405431 0.100000e+01 0.000000 0.000000 0.200285e+09 8.301648 19.115251 0.739390e+07 6.868874 15.816166 ctanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.9478 8.2378 -4.2494 11.5841 -129.6105 -82.3289 -109.6224 10.9289 1.7608 -7.5849 -22.4232 24.8584 -2.4351 10.9289 1.7608 -7.5849 103.2406 147.1873 -44.1793 52.9210 5.6993 -3.4397 1.4679 19.1182 -46.1293 -32.3099 -8168.3555 -953.5459 -753.1236 37.0918 132.8066 166.3625 -84.8310 -54.8508 -26.7064 -1512.8543 -1400.5738 -285.4896 22.9540 -38.7168 35.9674 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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 -1319.9797006 2.411E-9 3.923E-6 0.3216549 0.3408864 -1319.6388142 -1319.63787 -1319.7065171 -15.9607193,18.927055,-2.9663358,9.3976047,3.2141807,1.1780632 C01 [X(C14H19Cl1N3O2)] 2.9578121 3.4258619 -0.5347318 -1.0723701 0.1289134 0.120395 0.1580752 -0.1180277 -0.0314099 0.1468822 -0.0314752 -0.1532122 -0.6813461 0.2111601 0.0286921 0.1519278 -0.6131244 0.0998001 0.1704395 0.0362117 -1.2549193 -2.7772297 -0.0244119 -0.1310297 0.2877604 -0.5546055 -0.0465905 -0.1781338 -0.1538919 -0.4882019 -0.3259601 -0.0183549 0.0122068 -0.266137 -0.7561141 0.0335951 -0.1342908 -0.05611 -0.1094257 -0.3259241 -0.0336298 -0.0043334 -0.0333029 -0.3678852 -0.0083259 0.0766888 0.3792583 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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:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.2/rA:39nClOONN2NCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/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;s6;/rC:-5.7352,.1466,.1757;2.5812,-.7111,-1.7677;.0097,-.8288,-.829;1.1769,.9218,.215;1.1462,1.5307,1.4385;1.4632,2.9933,-.1661;3.5854,-1.165,.3991;2.3008,-1.2286,-.469;1.0352,-.5483,.0905;4.5725,-2.1843,-.2051;4.2486,.2253,.3873;3.2657,-1.5794,1.8463;1.364,1.8004,-.7585;-1.3127,-.5688,-.5066;1.3267,2.7957,1.1806;-2.2185,-.7768,-1.5472;-1.7534,-.1398,.7436;-3.575,-.5617,-1.3413;-3.1172,.0761,.9506;-4.012,-.1344,-.0893;2.0086,-2.2826,-.542;.8055,-.9098,1.091;4.1555,-3.1964,-.1863;4.8177,-1.9343,-1.2399;5.5015,-2.1925,.3716;4.4247,.5769,-.6313;5.2175,.1637,.8909;3.663,.9759,.9213;2.7292,-2.5332,1.8808;2.6681,-.8279,2.37;4.197,-1.7019,2.4059;1.9463,-1.0841,-2.3918;1.424,1.5866,-1.8112;1.3601,3.5858,1.9125;-1.8526,-1.1107,-2.5108;-1.073,.0306,1.5665;-4.2808,-.7237,-2.1461;-3.4666,.4073,1.9204;1.6098,3.8799,-.6404; Gaussian 16 1-Nov-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:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.2/rA:39nClOONN2NCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/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;s6;/rC:-5.7352,.1466,.1757;2.5812,-.7111,-1.7677;.0097,-.8288,-.829;1.1769,.9218,.215;1.1462,1.5307,1.4385;1.4632,2.9933,-.1661;3.5854,-1.165,.3991;2.3008,-1.2286,-.469;1.0352,-.5483,.0905;4.5725,-2.1843,-.2051;4.2486,.2253,.3873;3.2657,-1.5794,1.8463;1.364,1.8004,-.7585;-1.3127,-.5688,-.5066;1.3267,2.7957,1.1806;-2.2185,-.7768,-1.5472;-1.7534,-.1398,.7436;-3.575,-.5617,-1.3413;-3.1172,.0761,.9506;-4.012,-.1344,-.0893;2.0086,-2.2826,-.542;.8055,-.9098,1.091;4.1555,-3.1964,-.1863;4.8177,-1.9343,-1.2399;5.5015,-2.1925,.3716;4.4247,.5769,-.6313;5.2175,.1637,.8909;3.663,.9759,.9213;2.7292,-2.5332,1.8808;2.6681,-.8279,2.37;4.197,-1.7019,2.4059;1.9463,-1.0841,-2.3918;1.424,1.5866,-1.8112;1.3601,3.5858,1.9125;-1.8526,-1.1107,-2.5108;-1.073,.0306,1.5665;-4.2808,-.7237,-2.1461;-3.4666,.4073,1.9204;1.6098,3.8799,-.6404; 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 CONF8 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 1742.6990841661 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 -0.0463936016 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.583393 0.000000 5.913096 2.739993 0.000000 6.955543 2.927331 2.348821 0.000000 7.131900 4.167043 3.464170 1.366991 0.000000 7.748388 4.187833 4.142606 2.125664 2.194171 0.000000 9.415136 2.430969 3.795698 3.192148 3.781143 4.702696 0.000000 8.178273 1.425839 2.353418 2.520976 3.547600 4.314908 1.551783 0.000000 6.806476 2.422680 1.405607 1.482145 2.480249 3.576617 2.641878 1.541971 0.000000 10.574845 2.928736 4.800624 4.621110 5.314348 6.039672 1.542193 2.478654 3.908551 0.000000 9.986323 2.881168 4.534179 3.154353 3.526130 3.965667 1.540425 2.577040 3.318513 2.502456 0.000000 9.315905 3.779322 4.280425 3.644208 3.785662 5.311173 1.538914 2.532718 3.020151 2.506368 2.520245 0.000000 7.348871 2.967780 2.958363 1.324585 2.224130 1.335629 3.881838 3.183782 2.518960 5.145776 3.480609 4.671656 0.000000 4.531697 4.095429 1.385695 2.990057 3.773222 4.528815 5.016693 3.673390 2.422644 6.110325 5.688318 5.245824 3.583416 0.000000 7.609091 4.750089 4.348571 2.113352 1.303550 1.367918 4.625955 4.457011 3.529225 6.103725 3.971526 4.831550 2.179892 4.597029 0.000000 4.023458 4.805204 2.341672 4.185608 5.055703 5.447606 6.133911 4.668061 3.649749 7.064029 6.824208 6.498963 4.483100 1.395243 5.724699 0.000000 4.032265 5.041970 2.460942 3.161203 3.417794 4.581568 5.447302 4.369488 2.893025 6.715454 6.023624 5.336645 3.967203 1.393277 4.277318 2.422752 0.000000 2.733038 6.172773 3.630998 5.215734 5.864791 6.277223 7.393631 5.977554 4.827456 8.384904 8.050876 7.615270 5.505738 2.411481 6.454430 1.388812 2.800575 0.000000 2.731202 6.362367 3.709853 4.437929 4.531017 5.544058 6.838830 5.750814 4.286207 8.097929 7.388744 6.654627 5.096509 2.407387 5.215076 2.788171 1.396176 2.422672 0.000000 1.766000 6.827809 4.147655 5.304026 5.631503 6.306052 7.682554 6.418136 5.067282 8.826609 8.282108 7.668070 5.752566 2.765700 6.220947 2.398834 2.407273 1.393165 1.387985 0.000000 8.147551 2.073559 2.488245 3.395977 4.382571 5.317327 2.149656 1.096112 2.086931 2.587815 3.488630 2.789012 4.139201 3.737515 5.405611 4.598516 4.516281 5.897236 5.836501 6.408339 0.000000 6.688400 3.371150 2.079973 2.064054 2.488589 4.153037 2.876096 2.184300 1.088371 4.182651 3.693035 2.659190 3.328351 2.674931 3.743068 4.015290 2.694752 5.022619 4.047126 5.020231 2.449183 0.000000 10.446688 3.340035 4.817288 5.098306 5.834499 6.749949 2.189571 2.718821 4.101908 1.094762 3.470711 2.745552 5.752214 6.075178 6.765739 6.952321 6.717357 8.248465 8.055686 8.723140 2.360259 4.252360 0.000000 10.848842 2.603223 4.950520 4.850709 5.714876 6.057038 2.190110 2.725244 4.242439 1.092426 2.763307 3.472622 5.109609 6.323234 6.357540 7.137382 7.094613 8.504819 8.473589 9.084384 2.915328 4.751859 1.772321 0.000000 11.479302 3.911453 5.784583 5.331627 5.828374 6.594760 2.174398 3.446801 4.767708 1.093454 2.723297 2.747699 5.860045 7.059811 6.554839 8.079922 7.548935 9.379651 8.931087 9.744502 3.611534 4.920949 1.769357 1.769476 0.000000 10.201001 2.519696 4.637635 3.373946 3.992806 3.850488 2.191009 2.792383 3.643640 2.797843 1.091934 3.483050 3.298677 5.851980 4.219413 6.841333 6.369726 8.111517 7.722251 8.483958 3.744615 4.275005 3.808967 2.613646 3.136125 0.000000 10.976044 3.844903 5.573538 4.166303 4.329450 4.818609 2.161213 3.506420 4.317342 2.670244 1.093702 2.785807 4.499879 6.718067 4.706313 7.881816 6.979078 9.100429 8.335346 9.286179 4.281841 4.545141 3.684857 3.016894 2.429450 1.765322 0.000000 9.464088 3.353620 4.434732 2.585023 2.628566 3.176746 2.204989 2.940788 3.149375 3.476024 1.091501 2.746384 2.964283 5.402002 2.972691 6.614914 5.532937 7.737726 6.839619 7.820413 3.936415 3.427781 4.344771 3.804391 3.704244 1.774878 1.754184 0.000000 9.040741 4.080817 4.200408 4.137830 4.383710 6.027864 2.190969 2.721549 3.164618 2.805393 3.485441 1.094883 5.254485 5.088719 5.554650 6.270240 5.207246 7.349307 6.469480 7.421543 2.540034 2.638120 2.597509 3.802456 3.174829 4.342604 3.800620 3.755777 0.000000 8.739597 4.140224 4.159420 3.151069 2.957510 4.741856 2.199869 2.890570 2.817962 3.478161 2.745529 1.093668 4.289048 4.918184 4.042780 6.263091 4.761167 7.267878 6.025093 7.152152 3.321244 2.260950 3.789058 4.344643 3.726164 3.750592 3.109707 2.518271 1.775176 0.000000 10.345946 4.583779 5.362825 4.561216 4.548925 6.011138 2.165474 3.476262 4.085200 2.681587 2.791311 1.093347 5.505008 6.334220 5.474272 7.592170 6.372622 8.703203 7.666545 8.721814 3.716985 3.722666 2.992456 3.705523 2.466006 3.803886 2.610973 3.107955 1.766670 1.761399 0.000000 8.192201 0.965312 2.501614 3.378035 4.706243 4.670443 3.237741 1.960592 2.697990 3.590204 3.839139 4.466324 3.365613 3.800049 5.310255 4.260675 4.940677 5.644590 6.177082 6.457869 2.205038 3.669072 3.769192 3.208556 4.637337 3.464252 4.799385 4.262338 4.579092 4.823052 5.335307 0.000000 7.568042 2.573066 2.966396 2.146748 3.262029 2.164917 4.138750 3.239779 2.885404 5.168484 3.829517 5.176214 1.075905 3.719825 3.228336 4.350081 4.427579 5.461348 5.525480 5.956199 4.113820 3.877879 5.742737 4.923516 5.972724 3.378787 4.870014 3.585107 5.683977 4.986018 6.023953 2.782593 0.000000 8.073876 5.787716 5.369172 3.164147 2.119849 2.163780 5.460071 5.452966 4.529431 6.935247 4.686355 5.505872 3.212715 5.500548 1.077510 6.618750 4.994036 7.221127 5.769637 6.834218 6.393925 4.603584 7.630012 7.236286 7.274276 4.991602 5.256805 3.619012 6.270365 4.626076 6.020860 6.377974 4.226879 0.000000 4.886011 4.513292 2.525046 4.553926 5.618367 5.773613 6.167856 4.629591 3.927064 6.910181 6.885319 6.737987 4.678760 2.145216 6.244483 1.083478 3.397552 2.153126 3.871538 3.388137 4.489786 4.480923 6.771296 6.839993 7.972517 6.766408 7.948641 6.823032 6.504005 6.658730 7.817929 3.800778 4.301197 7.207139 0.000000 4.866587 5.001946 2.765666 2.771771 2.681699 4.267508 4.949069 4.136565 2.637797 6.317918 5.454110 4.636241 3.804754 2.171214 3.681463 3.414501 1.081247 3.881521 2.135411 3.377355 4.392324 2.153894 6.389306 6.814430 7.042358 5.945885 6.328080 4.872262 4.596612 3.921583 5.610599 5.101631 4.479356 4.321912 4.305118 0.000000 2.874670 6.872434 4.489365 6.170019 6.883626 7.122537 8.279571 6.810679 5.770006 9.180562 8.948156 8.580309 6.337203 3.394423 7.409296 2.148173 3.883195 1.082622 3.403446 2.156345 6.675351 6.031959 9.007055 9.223308 10.207389 8.931542 10.011440 8.683393 8.284380 8.288202 9.672160 6.242348 6.163946 8.177025 2.485798 4.964103 0.000000 2.873760 7.171323 4.601246 4.973417 4.771988 5.945020 7.383591 6.453522 4.952516 8.709831 7.868083 7.019683 5.696574 3.388561 5.406224 3.870900 2.149216 3.404351 1.082729 2.151759 6.578472 4.546799 8.690303 9.170565 9.464948 8.295324 8.748282 7.221598 6.858287 6.273955 7.963312 7.079446 6.263619 5.779217 4.954259 2.448747 4.298700 0.000000 8.279597 4.826127 4.976720 3.109524 3.170970 1.016052 5.516764 5.157877 4.524697 6.763265 4.623323 6.223270 2.097278 5.324391 2.138097 6.096117 5.420722 6.863043 6.272419 6.929803 6.176108 5.156150 7.533949 6.667470 7.283146 4.339766 5.400971 3.884304 6.981175 5.687283 6.865081 5.274656 2.581537 2.581814 6.355424 5.184975 7.626203 6.662214 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:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.2/rA:39nClOONN2NCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/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;s6;/rC:-5.8507,-.0479,.4292;2.4225,-1.0755,-1.6134;-.1009,-1.0233,-.5471;1.0019,1.0073,-.1259;.9821,1.9489,.8649;1.1539,2.884,-1.1126;3.5318,-.8236,.535;2.2213,-1.1976,-.2072;.9405,-.4385,.1941;4.5526,-1.9316,.2052;4.1129,.5288,.0807;3.291,-.8051,2.0548;1.1014,1.566,-1.3228;-1.423,-.7379,-.2458;1.0797,3.0877,.2381;-2.3538,-1.284,-1.1302;-1.8405,.0218,.845;-3.7117,-1.0775,-.9251;-3.2057,.2291,1.0512;-4.1253,-.3187,.1676;1.9878,-2.2377,.0479;.7697,-.4977,1.2674;4.1956,-2.9102,.5421;4.744,-1.9884,-.8689;5.5015,-1.7281,.7089;4.2302,.5707,-1.0041;5.102,.6615,.5283;3.5055,1.3771,.4011;2.812,-1.7287,2.3959;2.6712,.0407,2.3657;4.2481,-.7155,2.5757;1.7872,-1.644,-2.0662;1.1341,1.0533,-2.2681;1.0949,4.0596,.7031;-2.0056,-1.8715,-1.9713;-1.1407,.4577,1.5444;-4.4367,-1.5012,-1.6085;-3.537,.8167,1.8982;1.2313,3.5961,-1.8332; 0.6232767 0.1553991 0.1422522 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= 1.07D-06 NBF= 562 NBsUse= 561 1.00D-06 EigRej= 5.97D-07 NBFU= 561 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= 578 578 578 578 578 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1319.97970059011 -1319.97970059024 -0.000000000130 -1319.97970059 2 1.315153092588e+03 -6.559632764127e+03 2.181850284111e+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. PT1125.200S Fri Nov 1 10:44:12 2024 -101.56587 -19.19477 -19.14983 -14.46686 -14.44515 -14.40570 -10.32236 -10.31337 -10.29900 -10.26452 -10.25309 -10.24945 -10.20388 -10.20320 -10.20173 -10.20110 -10.19858 -10.16453 -10.16268 -10.15974 -9.48040 -7.24491 -7.23528 -7.23499 -1.16664 -1.11555 -1.05299 -1.00368 -0.92073 -0.90727 -0.85795 -0.83808 -0.80135 -0.78000 -0.75004 -0.71989 -0.70633 -0.69442 -0.69253 -0.67013 -0.65325 -0.63858 -0.61489 -0.58607 -0.56324 -0.55669 -0.54247 -0.53630 -0.52746 -0.51572 -0.50458 -0.50137 -0.48369 -0.46865 -0.46587 -0.45123 -0.43983 -0.43681 -0.43499 -0.41167 -0.40312 -0.40035 -0.39061 -0.38987 -0.38741 -0.38152 -0.37735 -0.37236 -0.36809 -0.34564 -0.34226 -0.33854 -0.33611 -0.33244 -0.32981 -0.30873 -0.28544 -0.25227 -0.06959 -0.04254 -0.04039 -0.03098 -0.01169 -0.00096 0.00271 0.00339 0.00647 0.02032 0.02430 0.02647 0.02815 0.03230 0.03458 0.04480 0.04636 0.04830 0.05279 0.05816 0.06089 0.06225 0.06809 0.07102 0.07546 0.07889 0.08126 0.08755 0.09182 0.09220 0.09710 0.10241 0.10261 0.10615 0.11121 0.11275 0.11708 0.11956 0.12025 0.12571 0.12872 0.13322 0.13480 0.13709 0.14014 0.14196 0.14464 0.15096 0.15277 0.15615 0.16113 0.16390 0.16745 0.17095 0.17554 0.17817 0.17901 0.18432 0.18746 0.18819 0.18993 0.19072 0.19442 0.19968 0.20141 0.20276 0.20602 0.20811 0.21114 0.21462 0.21925 0.22096 0.22193 0.22719 0.22854 0.23310 0.23329 0.24007 0.24340 0.24635 0.24963 0.25139 0.25316 0.25810 0.26332 0.26386 0.26966 0.27242 0.27530 0.27869 0.28178 0.28498 0.28561 0.29085 0.29581 0.30189 0.30844 0.31195 0.31625 0.32016 0.32255 0.32487 0.32807 0.34024 0.34147 0.34809 0.35024 0.35278 0.36159 0.36596 0.37361 0.38157 0.39017 0.39621 0.40033 0.40590 0.41114 0.41959 0.42974 0.43511 0.43891 0.44505 0.45283 0.45351 0.47241 0.47980 0.48898 0.49524 0.49997 0.51860 0.52100 0.52804 0.53389 0.53675 0.54413 0.54968 0.55490 0.56070 0.56649 0.57280 0.57848 0.58590 0.58881 0.59428 0.59632 0.60095 0.60771 0.61403 0.62046 0.63622 0.63879 0.64680 0.65003 0.65391 0.65666 0.66351 0.66913 0.67385 0.68098 0.68258 0.68592 0.69592 0.70004 0.70362 0.71111 0.71609 0.71937 0.72601 0.73115 0.73319 0.73811 0.74775 0.75442 0.76058 0.77239 0.77606 0.78813 0.79612 0.80174 0.80782 0.81725 0.82792 0.82999 0.83513 0.84106 0.84540 0.84795 0.85457 0.85996 0.86895 0.87459 0.89034 0.89354 0.89830 0.91023 0.92205 0.92918 0.94076 0.94317 0.94868 0.96799 0.97953 0.99111 0.99737 1.00421 1.00829 1.02398 1.02977 1.04171 1.04660 1.05142 1.05863 1.06612 1.07013 1.08309 1.09072 1.11241 1.11519 1.12864 1.13991 1.14617 1.16714 1.17529 1.18944 1.20501 1.20887 1.21417 1.22638 1.22739 1.25070 1.26762 1.27776 1.28043 1.30233 1.30803 1.31787 1.32782 1.35741 1.37316 1.38281 1.40882 1.42029 1.44394 1.45212 1.46927 1.47027 1.47626 1.48800 1.49746 1.50530 1.51761 1.52086 1.52778 1.53563 1.54355 1.54892 1.56163 1.56362 1.58304 1.58715 1.59141 1.59689 1.60112 1.60837 1.61342 1.61898 1.62743 1.63176 1.64197 1.64670 1.66055 1.67594 1.68104 1.68907 1.69715 1.69970 1.70964 1.72127 1.72602 1.73229 1.73499 1.74512 1.75652 1.76552 1.77132 1.78828 1.79547 1.80201 1.81712 1.82533 1.83150 1.83850 1.85237 1.87258 1.88132 1.89315 1.89603 1.91359 1.91938 1.92500 1.95365 1.95717 1.96282 1.97231 1.98438 1.99924 2.01367 2.02490 2.02852 2.03099 2.04882 2.05995 2.06901 2.08006 2.08913 2.10900 2.11942 2.13120 2.14215 2.16133 2.17357 2.17730 2.19657 2.20254 2.22687 2.24215 2.25148 2.25486 2.27154 2.27963 2.29200 2.30878 2.31978 2.33366 2.35135 2.38640 2.38739 2.39730 2.40922 2.43968 2.44138 2.45267 2.45425 2.46991 2.48443 2.48788 2.52061 2.52483 2.52953 2.53523 2.53904 2.54207 2.54782 2.56725 2.57928 2.59869 2.60852 2.61469 2.61988 2.64121 2.65070 2.65466 2.66445 2.67634 2.68542 2.69734 2.70654 2.71990 2.72554 2.74090 2.74744 2.74987 2.76085 2.76816 2.77396 2.78270 2.79234 2.79634 2.80906 2.81597 2.81884 2.85195 2.85216 2.86360 2.87995 2.88486 2.90640 2.91768 2.92238 2.93182 2.94064 2.95186 2.98924 3.00557 3.01512 3.03897 3.06015 3.07066 3.07941 3.10122 3.13706 3.15024 3.15361 3.17367 3.18734 3.19187 3.20722 3.26271 3.26860 3.28687 3.29729 3.32821 3.35599 3.39069 3.43397 3.44851 3.46855 3.49096 3.56367 3.59768 3.63590 3.64644 3.67579 3.69531 3.77880 3.79096 3.79389 3.79693 3.81849 3.82674 3.82748 3.84286 3.85561 3.88249 3.90997 3.94498 3.98543 4.00085 4.06517 4.12091 4.14775 4.14929 4.18716 4.23611 4.28495 4.29286 4.34115 4.55789 4.73358 4.83198 4.88396 4.96856 5.08284 5.15620 5.41176 5.44311 5.45303 5.66171 5.81421 9.76761 23.56705 23.76629 23.79400 23.80689 23.89722 23.90690 23.92103 23.95235 23.97928 23.98710 24.00655 24.02645 24.08324 24.16195 25.82062 26.12063 26.58811 35.46040 35.49093 35.62714 49.93215 49.97363 215.75845 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 0.345398 -0.348243 0.014681 0.308869 -0.119833 -0.139876 0.490262 -0.148598 -0.652476 -0.555178 -0.636945 -0.585130 0.018999 -0.415662 -0.006441 -0.232572 -0.023498 -0.741401 -0.406471 1.013472 0.201908 0.252200 0.151542 0.160909 0.158534 0.171147 0.165013 0.143997 0.163405 0.149860 0.167431 0.319292 0.248026 0.221947 0.170328 0.184750 0.187798 0.184888 0.417667 1.00000 6.9478 8.2378 -4.2494 11.5841 -129.6105 -82.3289 -109.6224 10.9289 1.7608 -7.5849 -22.4232 24.8584 -2.4351 10.9289 1.7608 -7.5849 103.2406 147.1873 -44.1793 52.9210 5.6993 -3.4397 1.4679 19.1182 -46.1293 -32.3099 -8168.3555 -953.5459 -753.1236 37.0918 132.8066 166.3625 -84.8310 -54.8508 -26.7064 -1512.8543 -1400.5738 -285.4896 22.9540 -38.7168 35.9674 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON10 APULGAR 2024-11-01T00:00:00.000 0 Wavefunction triadimenol_RR CONF8 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1319.9797006 RMSD=5.827e-10 Dipole=2.957812,3.425862,-0.5347318 Quadrupole=-15.9607193,18.927055,-2.9663358,9.3976047,3.2141807,1.1780632 PG=C01 [X(C14H19Cl1N3O2)] 0 -5.7352061628 0.1466095988 0.1757481624 0 2.5811697623 -0.7111080536 -1.7676647321 0 0.009682706 -0.828840847 -0.8289655324 0 1.1768931807 0.9218050508 0.2149777257 0 1.1462012361 1.5307129418 1.438478619 0 1.4631802567 2.993346003 -0.1660822919 0 3.5854464018 -1.1650032007 0.3991345089 0 2.3007868365 -1.2286321768 -0.4689842977 0 1.0351676439 -0.5482867666 0.0904915616 0 4.5725158188 -2.1843123715 -0.2050698036 0 4.2485653343 0.2253360281 0.3873273442 0 3.2656992108 -1.5793738503 1.846309783 0 1.3639570588 1.8003956619 -0.7584757208 0 -1.3126617184 -0.5688073193 -0.5065688466 0 1.3267342453 2.7956800419 1.1805841197 0 -2.2185228527 -0.7768092504 -1.5471715403 0 -1.7534152394 -0.13982309 0.7436035081 0 -3.5750492472 -0.5617364607 -1.3413090355 0 -3.1171676646 0.0761479531 0.9505873195 0 -4.011983303 -0.1344306873 -0.0893472135 0 2.0086050154 -2.282560492 -0.5419594242 0 0.8055019089 -0.9098366702 1.0910345668 0 4.1555288369 -3.196376184 -0.1863146917 0 4.8176618888 -1.9343450971 -1.2398708811 0 5.5015361694 -2.1925476255 0.3715547586 0 4.4247089118 0.5769143832 -0.6313414084 0 5.2175041644 0.1636949015 0.8908568766 0 3.6629545666 0.9758584002 0.9213227696 0 2.7292203645 -2.5331932922 1.8807808458 0 2.6681411638 -0.8278527453 2.3699985321 0 4.1969711145 -1.7018760602 2.4058939011 0 1.9462647153 -1.0841157966 -2.3918342343 0 1.4239511991 1.5866340528 -1.8112232322 0 1.3600984848 3.5857920334 1.9124570781 0 -1.8525584538 -1.1106617302 -2.5107781492 0 -1.0730011168 0.030622526 1.5664519836 0 -4.280824145 -0.7236944092 -2.1461205065 0 -3.4665691193 0.4073379272 1.920398286 0 1.6097537419 3.879869406 -0.6403753371 Gaussian 16 1-Nov-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:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.2/rA:39nClOONN2NCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/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;s6;/rC:-5.7352,.1466,.1757;2.5812,-.7111,-1.7677;.0097,-.8288,-.829;1.1769,.9218,.215;1.1462,1.5307,1.4385;1.4632,2.9933,-.1661;3.5854,-1.165,.3991;2.3008,-1.2286,-.469;1.0352,-.5483,.0905;4.5725,-2.1843,-.2051;4.2486,.2253,.3873;3.2657,-1.5794,1.8463;1.364,1.8004,-.7585;-1.3127,-.5688,-.5066;1.3267,2.7957,1.1806;-2.2185,-.7768,-1.5472;-1.7534,-.1398,.7436;-3.575,-.5617,-1.3413;-3.1172,.0761,.9506;-4.012,-.1344,-.0893;2.0086,-2.2826,-.542;.8055,-.9098,1.091;4.1555,-3.1964,-.1863;4.8177,-1.9343,-1.2399;5.5015,-2.1925,.3716;4.4247,.5769,-.6313;5.2175,.1637,.8909;3.663,.9759,.9213;2.7292,-2.5332,1.8808;2.6681,-.8279,2.37;4.197,-1.7019,2.4059;1.9463,-1.0841,-2.3918;1.424,1.5866,-1.8112;1.3601,3.5858,1.9125;-1.8526,-1.1107,-2.5108;-1.073,.0306,1.5665;-4.2808,-.7237,-2.1461;-3.4666,.4073,1.9204;1.6098,3.8799,-.6404; 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 CONF8 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 1742.6990841661 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 -0.0463936016 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.583393 0.000000 5.913096 2.739993 0.000000 6.955543 2.927331 2.348821 0.000000 7.131900 4.167043 3.464170 1.366991 0.000000 7.748388 4.187833 4.142606 2.125664 2.194171 0.000000 9.415136 2.430969 3.795698 3.192148 3.781143 4.702696 0.000000 8.178273 1.425839 2.353418 2.520976 3.547600 4.314908 1.551783 0.000000 6.806476 2.422680 1.405607 1.482145 2.480249 3.576617 2.641878 1.541971 0.000000 10.574845 2.928736 4.800624 4.621110 5.314348 6.039672 1.542193 2.478654 3.908551 0.000000 9.986323 2.881168 4.534179 3.154353 3.526130 3.965667 1.540425 2.577040 3.318513 2.502456 0.000000 9.315905 3.779322 4.280425 3.644208 3.785662 5.311173 1.538914 2.532718 3.020151 2.506368 2.520245 0.000000 7.348871 2.967780 2.958363 1.324585 2.224130 1.335629 3.881838 3.183782 2.518960 5.145776 3.480609 4.671656 0.000000 4.531697 4.095429 1.385695 2.990057 3.773222 4.528815 5.016693 3.673390 2.422644 6.110325 5.688318 5.245824 3.583416 0.000000 7.609091 4.750089 4.348571 2.113352 1.303550 1.367918 4.625955 4.457011 3.529225 6.103725 3.971526 4.831550 2.179892 4.597029 0.000000 4.023458 4.805204 2.341672 4.185608 5.055703 5.447606 6.133911 4.668061 3.649749 7.064029 6.824208 6.498963 4.483100 1.395243 5.724699 0.000000 4.032265 5.041970 2.460942 3.161203 3.417794 4.581568 5.447302 4.369488 2.893025 6.715454 6.023624 5.336645 3.967203 1.393277 4.277318 2.422752 0.000000 2.733038 6.172773 3.630998 5.215734 5.864791 6.277223 7.393631 5.977554 4.827456 8.384904 8.050876 7.615270 5.505738 2.411481 6.454430 1.388812 2.800575 0.000000 2.731202 6.362367 3.709853 4.437929 4.531017 5.544058 6.838830 5.750814 4.286207 8.097929 7.388744 6.654627 5.096509 2.407387 5.215076 2.788171 1.396176 2.422672 0.000000 1.766000 6.827809 4.147655 5.304026 5.631503 6.306052 7.682554 6.418136 5.067282 8.826609 8.282108 7.668070 5.752566 2.765700 6.220947 2.398834 2.407273 1.393165 1.387985 0.000000 8.147551 2.073559 2.488245 3.395977 4.382571 5.317327 2.149656 1.096112 2.086931 2.587815 3.488630 2.789012 4.139201 3.737515 5.405611 4.598516 4.516281 5.897236 5.836501 6.408339 0.000000 6.688400 3.371150 2.079973 2.064054 2.488589 4.153037 2.876096 2.184300 1.088371 4.182651 3.693035 2.659190 3.328351 2.674931 3.743068 4.015290 2.694752 5.022619 4.047126 5.020231 2.449183 0.000000 10.446688 3.340035 4.817288 5.098306 5.834499 6.749949 2.189571 2.718821 4.101908 1.094762 3.470711 2.745552 5.752214 6.075178 6.765739 6.952321 6.717357 8.248465 8.055686 8.723140 2.360259 4.252360 0.000000 10.848842 2.603223 4.950520 4.850709 5.714876 6.057038 2.190110 2.725244 4.242439 1.092426 2.763307 3.472622 5.109609 6.323234 6.357540 7.137382 7.094613 8.504819 8.473589 9.084384 2.915328 4.751859 1.772321 0.000000 11.479302 3.911453 5.784583 5.331627 5.828374 6.594760 2.174398 3.446801 4.767708 1.093454 2.723297 2.747699 5.860045 7.059811 6.554839 8.079922 7.548935 9.379651 8.931087 9.744502 3.611534 4.920949 1.769357 1.769476 0.000000 10.201001 2.519696 4.637635 3.373946 3.992806 3.850488 2.191009 2.792383 3.643640 2.797843 1.091934 3.483050 3.298677 5.851980 4.219413 6.841333 6.369726 8.111517 7.722251 8.483958 3.744615 4.275005 3.808967 2.613646 3.136125 0.000000 10.976044 3.844903 5.573538 4.166303 4.329450 4.818609 2.161213 3.506420 4.317342 2.670244 1.093702 2.785807 4.499879 6.718067 4.706313 7.881816 6.979078 9.100429 8.335346 9.286179 4.281841 4.545141 3.684857 3.016894 2.429450 1.765322 0.000000 9.464088 3.353620 4.434732 2.585023 2.628566 3.176746 2.204989 2.940788 3.149375 3.476024 1.091501 2.746384 2.964283 5.402002 2.972691 6.614914 5.532937 7.737726 6.839619 7.820413 3.936415 3.427781 4.344771 3.804391 3.704244 1.774878 1.754184 0.000000 9.040741 4.080817 4.200408 4.137830 4.383710 6.027864 2.190969 2.721549 3.164618 2.805393 3.485441 1.094883 5.254485 5.088719 5.554650 6.270240 5.207246 7.349307 6.469480 7.421543 2.540034 2.638120 2.597509 3.802456 3.174829 4.342604 3.800620 3.755777 0.000000 8.739597 4.140224 4.159420 3.151069 2.957510 4.741856 2.199869 2.890570 2.817962 3.478161 2.745529 1.093668 4.289048 4.918184 4.042780 6.263091 4.761167 7.267878 6.025093 7.152152 3.321244 2.260950 3.789058 4.344643 3.726164 3.750592 3.109707 2.518271 1.775176 0.000000 10.345946 4.583779 5.362825 4.561216 4.548925 6.011138 2.165474 3.476262 4.085200 2.681587 2.791311 1.093347 5.505008 6.334220 5.474272 7.592170 6.372622 8.703203 7.666545 8.721814 3.716985 3.722666 2.992456 3.705523 2.466006 3.803886 2.610973 3.107955 1.766670 1.761399 0.000000 8.192201 0.965312 2.501614 3.378035 4.706243 4.670443 3.237741 1.960592 2.697990 3.590204 3.839139 4.466324 3.365613 3.800049 5.310255 4.260675 4.940677 5.644590 6.177082 6.457869 2.205038 3.669072 3.769192 3.208556 4.637337 3.464252 4.799385 4.262338 4.579092 4.823052 5.335307 0.000000 7.568042 2.573066 2.966396 2.146748 3.262029 2.164917 4.138750 3.239779 2.885404 5.168484 3.829517 5.176214 1.075905 3.719825 3.228336 4.350081 4.427579 5.461348 5.525480 5.956199 4.113820 3.877879 5.742737 4.923516 5.972724 3.378787 4.870014 3.585107 5.683977 4.986018 6.023953 2.782593 0.000000 8.073876 5.787716 5.369172 3.164147 2.119849 2.163780 5.460071 5.452966 4.529431 6.935247 4.686355 5.505872 3.212715 5.500548 1.077510 6.618750 4.994036 7.221127 5.769637 6.834218 6.393925 4.603584 7.630012 7.236286 7.274276 4.991602 5.256805 3.619012 6.270365 4.626076 6.020860 6.377974 4.226879 0.000000 4.886011 4.513292 2.525046 4.553926 5.618367 5.773613 6.167856 4.629591 3.927064 6.910181 6.885319 6.737987 4.678760 2.145216 6.244483 1.083478 3.397552 2.153126 3.871538 3.388137 4.489786 4.480923 6.771296 6.839993 7.972517 6.766408 7.948641 6.823032 6.504005 6.658730 7.817929 3.800778 4.301197 7.207139 0.000000 4.866587 5.001946 2.765666 2.771771 2.681699 4.267508 4.949069 4.136565 2.637797 6.317918 5.454110 4.636241 3.804754 2.171214 3.681463 3.414501 1.081247 3.881521 2.135411 3.377355 4.392324 2.153894 6.389306 6.814430 7.042358 5.945885 6.328080 4.872262 4.596612 3.921583 5.610599 5.101631 4.479356 4.321912 4.305118 0.000000 2.874670 6.872434 4.489365 6.170019 6.883626 7.122537 8.279571 6.810679 5.770006 9.180562 8.948156 8.580309 6.337203 3.394423 7.409296 2.148173 3.883195 1.082622 3.403446 2.156345 6.675351 6.031959 9.007055 9.223308 10.207389 8.931542 10.011440 8.683393 8.284380 8.288202 9.672160 6.242348 6.163946 8.177025 2.485798 4.964103 0.000000 2.873760 7.171323 4.601246 4.973417 4.771988 5.945020 7.383591 6.453522 4.952516 8.709831 7.868083 7.019683 5.696574 3.388561 5.406224 3.870900 2.149216 3.404351 1.082729 2.151759 6.578472 4.546799 8.690303 9.170565 9.464948 8.295324 8.748282 7.221598 6.858287 6.273955 7.963312 7.079446 6.263619 5.779217 4.954259 2.448747 4.298700 0.000000 8.279597 4.826127 4.976720 3.109524 3.170970 1.016052 5.516764 5.157877 4.524697 6.763265 4.623323 6.223270 2.097278 5.324391 2.138097 6.096117 5.420722 6.863043 6.272419 6.929803 6.176108 5.156150 7.533949 6.667470 7.283146 4.339766 5.400971 3.884304 6.981175 5.687283 6.865081 5.274656 2.581537 2.581814 6.355424 5.184975 7.626203 6.662214 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:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.2/rA:39nClOONN2NCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/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;s6;/rC:-5.8507,-.0479,.4292;2.4225,-1.0755,-1.6134;-.1009,-1.0233,-.5471;1.0019,1.0073,-.1259;.9821,1.9489,.8649;1.1539,2.884,-1.1126;3.5318,-.8236,.535;2.2213,-1.1976,-.2072;.9405,-.4385,.1941;4.5526,-1.9316,.2052;4.1129,.5288,.0807;3.291,-.8051,2.0548;1.1014,1.566,-1.3228;-1.423,-.7379,-.2458;1.0797,3.0877,.2381;-2.3538,-1.284,-1.1302;-1.8405,.0218,.845;-3.7117,-1.0775,-.9251;-3.2057,.2291,1.0512;-4.1253,-.3187,.1676;1.9878,-2.2377,.0479;.7697,-.4977,1.2674;4.1956,-2.9102,.5421;4.744,-1.9884,-.8689;5.5015,-1.7281,.7089;4.2302,.5707,-1.0041;5.102,.6615,.5283;3.5055,1.3771,.4011;2.812,-1.7287,2.3959;2.6712,.0407,2.3657;4.2481,-.7155,2.5757;1.7872,-1.644,-2.0662;1.1341,1.0533,-2.2681;1.0949,4.0596,.7031;-2.0056,-1.8715,-1.9713;-1.1407,.4577,1.5444;-4.4367,-1.5012,-1.6085;-3.537,.8167,1.8982;1.2313,3.5961,-1.8332; 0.6232767 0.1553991 0.1422522 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= 1.07D-06 NBF= 562 NBsUse= 561 1.00D-06 EigRej= 5.97D-07 NBFU= 561 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= 578 578 578 578 578 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1319.97970059011 -1319.97970059 1 1.315153092599e+03 -6.559632764076e+03 2.181850284049e+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 4.2883 289.12 0.0017 0.000 78 79 0.70441 -1319.82210937 2 Singlet-A 4.9327 251.35 0.0304 0.000 77 82 -0.26272 78 80 0.53331 78 81 -0.36827 3 Singlet-A 5.1651 240.04 0.0008 0.000 78 80 0.41714 78 81 0.56520 4 Singlet-A 5.2443 236.42 0.0013 0.000 77 79 0.70397 5 Singlet-A 5.5547 223.21 0.2543 0.000 77 80 0.18501 77 81 -0.15119 78 82 0.64715 6 Singlet-A 5.6686 218.72 0.0619 0.000 76 79 0.69971 7 Singlet-A 5.7817 214.44 0.0026 0.000 78 83 0.47382 78 84 0.45836 78 85 -0.18648 78 86 0.11685 8 Singlet-A 5.9946 206.83 0.0032 0.000 78 83 0.44057 78 84 -0.35932 78 85 0.33912 78 86 0.19855 9 Singlet-A 6.0650 204.42 0.0083 0.000 77 80 0.51026 77 81 0.48412 10 Singlet-A 6.2674 197.82 0.0014 0.000 78 83 -0.22058 78 86 0.64930 78 88 -0.10506 PT20620.300S Fri Nov 1 13:35:57 2024 -101.56587 -19.19477 -19.14983 -14.46686 -14.44515 -14.40570 -10.32236 -10.31337 -10.29900 -10.26452 -10.25309 -10.24945 -10.20388 -10.20320 -10.20173 -10.20110 -10.19858 -10.16453 -10.16268 -10.15974 -9.48040 -7.24491 -7.23528 -7.23499 -1.16664 -1.11555 -1.05299 -1.00368 -0.92073 -0.90727 -0.85795 -0.83808 -0.80135 -0.78000 -0.75004 -0.71989 -0.70633 -0.69442 -0.69253 -0.67013 -0.65325 -0.63858 -0.61489 -0.58607 -0.56324 -0.55669 -0.54247 -0.53630 -0.52746 -0.51572 -0.50458 -0.50137 -0.48369 -0.46865 -0.46587 -0.45123 -0.43983 -0.43681 -0.43499 -0.41167 -0.40312 -0.40035 -0.39061 -0.38987 -0.38741 -0.38152 -0.37735 -0.37236 -0.36809 -0.34564 -0.34226 -0.33854 -0.33611 -0.33244 -0.32981 -0.30873 -0.28544 -0.25227 -0.06959 -0.04254 -0.04039 -0.03098 -0.01169 -0.00096 0.00271 0.00339 0.00647 0.02032 0.02430 0.02647 0.02815 0.03230 0.03458 0.04480 0.04636 0.04830 0.05279 0.05816 0.06089 0.06225 0.06809 0.07102 0.07546 0.07889 0.08126 0.08755 0.09182 0.09220 0.09710 0.10241 0.10261 0.10615 0.11121 0.11275 0.11708 0.11956 0.12025 0.12571 0.12872 0.13322 0.13480 0.13709 0.14014 0.14196 0.14464 0.15096 0.15277 0.15615 0.16113 0.16390 0.16745 0.17095 0.17554 0.17817 0.17901 0.18432 0.18746 0.18819 0.18993 0.19072 0.19442 0.19968 0.20141 0.20276 0.20602 0.20811 0.21114 0.21462 0.21925 0.22096 0.22193 0.22719 0.22854 0.23310 0.23329 0.24007 0.24340 0.24635 0.24963 0.25139 0.25316 0.25810 0.26332 0.26386 0.26966 0.27242 0.27530 0.27869 0.28178 0.28498 0.28561 0.29085 0.29581 0.30189 0.30844 0.31195 0.31625 0.32016 0.32255 0.32487 0.32807 0.34024 0.34147 0.34809 0.35024 0.35278 0.36159 0.36596 0.37361 0.38157 0.39017 0.39621 0.40033 0.40590 0.41114 0.41959 0.42974 0.43511 0.43891 0.44505 0.45283 0.45351 0.47241 0.47980 0.48898 0.49524 0.49997 0.51860 0.52100 0.52804 0.53389 0.53675 0.54413 0.54968 0.55490 0.56070 0.56649 0.57280 0.57848 0.58590 0.58881 0.59428 0.59632 0.60095 0.60771 0.61403 0.62046 0.63622 0.63879 0.64680 0.65003 0.65391 0.65666 0.66351 0.66913 0.67385 0.68098 0.68258 0.68592 0.69592 0.70004 0.70362 0.71111 0.71609 0.71937 0.72601 0.73115 0.73319 0.73811 0.74775 0.75442 0.76058 0.77239 0.77606 0.78813 0.79612 0.80174 0.80782 0.81725 0.82792 0.82999 0.83513 0.84106 0.84540 0.84795 0.85457 0.85996 0.86895 0.87459 0.89034 0.89354 0.89830 0.91023 0.92205 0.92918 0.94076 0.94317 0.94868 0.96799 0.97953 0.99111 0.99737 1.00421 1.00829 1.02398 1.02977 1.04171 1.04660 1.05142 1.05863 1.06612 1.07013 1.08309 1.09072 1.11241 1.11519 1.12864 1.13991 1.14617 1.16714 1.17529 1.18944 1.20501 1.20887 1.21417 1.22638 1.22739 1.25070 1.26762 1.27776 1.28043 1.30233 1.30803 1.31787 1.32782 1.35741 1.37316 1.38281 1.40882 1.42029 1.44394 1.45212 1.46927 1.47027 1.47626 1.48800 1.49746 1.50530 1.51761 1.52086 1.52778 1.53563 1.54355 1.54892 1.56163 1.56362 1.58304 1.58715 1.59141 1.59689 1.60112 1.60837 1.61342 1.61898 1.62743 1.63176 1.64197 1.64670 1.66055 1.67594 1.68104 1.68907 1.69715 1.69970 1.70964 1.72127 1.72602 1.73229 1.73499 1.74512 1.75652 1.76552 1.77132 1.78828 1.79547 1.80201 1.81712 1.82533 1.83150 1.83850 1.85237 1.87258 1.88132 1.89315 1.89603 1.91359 1.91938 1.92500 1.95365 1.95717 1.96282 1.97231 1.98438 1.99924 2.01367 2.02490 2.02852 2.03099 2.04882 2.05995 2.06901 2.08006 2.08913 2.10900 2.11942 2.13120 2.14215 2.16133 2.17357 2.17730 2.19657 2.20254 2.22687 2.24215 2.25148 2.25486 2.27154 2.27963 2.29200 2.30878 2.31978 2.33366 2.35135 2.38640 2.38739 2.39730 2.40922 2.43968 2.44138 2.45267 2.45425 2.46991 2.48443 2.48788 2.52061 2.52483 2.52953 2.53523 2.53904 2.54207 2.54782 2.56725 2.57928 2.59869 2.60852 2.61469 2.61988 2.64121 2.65070 2.65466 2.66445 2.67634 2.68542 2.69734 2.70654 2.71990 2.72554 2.74090 2.74744 2.74987 2.76085 2.76816 2.77396 2.78270 2.79234 2.79634 2.80906 2.81597 2.81884 2.85195 2.85216 2.86360 2.87995 2.88486 2.90640 2.91768 2.92238 2.93182 2.94064 2.95186 2.98924 3.00557 3.01512 3.03897 3.06015 3.07066 3.07941 3.10122 3.13706 3.15024 3.15361 3.17367 3.18734 3.19187 3.20722 3.26271 3.26860 3.28687 3.29729 3.32821 3.35599 3.39069 3.43397 3.44851 3.46855 3.49096 3.56367 3.59768 3.63590 3.64644 3.67579 3.69531 3.77880 3.79096 3.79389 3.79693 3.81849 3.82674 3.82748 3.84286 3.85561 3.88249 3.90997 3.94498 3.98543 4.00085 4.06517 4.12091 4.14775 4.14929 4.18716 4.23611 4.28495 4.29286 4.34115 4.55789 4.73358 4.83198 4.88396 4.96856 5.08284 5.15620 5.41176 5.44311 5.45303 5.66171 5.81421 9.76761 23.56705 23.76629 23.79400 23.80689 23.89722 23.90690 23.92103 23.95235 23.97928 23.98710 24.00655 24.02645 24.08324 24.16195 25.82062 26.12063 26.58811 35.46040 35.49093 35.62714 49.93215 49.97363 215.75845 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 0.345398 -0.348243 0.014681 0.308869 -0.119833 -0.139876 0.490262 -0.148598 -0.652476 -0.555178 -0.636945 -0.585130 0.018999 -0.415662 -0.006441 -0.232572 -0.023498 -0.741401 -0.406471 1.013472 0.201908 0.252200 0.151542 0.160909 0.158534 0.171147 0.165013 0.143997 0.163405 0.149860 0.167431 0.319292 0.248026 0.221947 0.170328 0.184750 0.187798 0.184888 0.417667 1.00000 6.9478 8.2378 -4.2494 11.5841 -129.6105 -82.3289 -109.6224 10.9289 1.7608 -7.5849 -22.4232 24.8584 -2.4351 10.9289 1.7608 -7.5849 103.2406 147.1873 -44.1793 52.9210 5.6993 -3.4397 1.4679 19.1182 -46.1293 -32.3099 -8168.3555 -953.5459 -753.1236 37.0918 132.8066 166.3625 -84.8310 -54.8508 -26.7064 -1512.8543 -1400.5738 -285.4896 22.9540 -38.7168 35.9674 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON10 APULGAR 2024-11-01T00:00:00.000 0 Electronic spectrum triadimenol_RR CONF8 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1319.9797006 RMSD=5.801e-09 PG=C01 [X(C14H19Cl1N3O2)] 0 -5.7352061628 0.1466095988 0.1757481624 0 2.5811697623 -0.7111080536 -1.7676647321 0 0.009682706 -0.828840847 -0.8289655324 0 1.1768931807 0.9218050508 0.2149777257 0 1.1462012361 1.5307129418 1.438478619 0 1.4631802567 2.993346003 -0.1660822919 0 3.5854464018 -1.1650032007 0.3991345089 0 2.3007868365 -1.2286321768 -0.4689842977 0 1.0351676439 -0.5482867666 0.0904915616 0 4.5725158188 -2.1843123715 -0.2050698036 0 4.2485653343 0.2253360281 0.3873273442 0 3.2656992108 -1.5793738503 1.846309783 0 1.3639570588 1.8003956619 -0.7584757208 0 -1.3126617184 -0.5688073193 -0.5065688466 0 1.3267342453 2.7956800419 1.1805841197 0 -2.2185228527 -0.7768092504 -1.5471715403 0 -1.7534152394 -0.13982309 0.7436035081 0 -3.5750492472 -0.5617364607 -1.3413090355 0 -3.1171676646 0.0761479531 0.9505873195 0 -4.011983303 -0.1344306873 -0.0893472135 0 2.0086050154 -2.282560492 -0.5419594242 0 0.8055019089 -0.9098366702 1.0910345668 0 4.1555288369 -3.196376184 -0.1863146917 0 4.8176618888 -1.9343450971 -1.2398708811 0 5.5015361694 -2.1925476255 0.3715547586 0 4.4247089118 0.5769143832 -0.6313414084 0 5.2175041644 0.1636949015 0.8908568766 0 3.6629545666 0.9758584002 0.9213227696 0 2.7292203645 -2.5331932922 1.8807808458 0 2.6681411638 -0.8278527453 2.3699985321 0 4.1969711145 -1.7018760602 2.4058939011 0 1.9462647153 -1.0841157966 -2.3918342343 0 1.4239511991 1.5866340528 -1.8112232322 0 1.3600984848 3.5857920334 1.9124570781 0 -1.8525584538 -1.1106617302 -2.5107781492 0 -1.0730011168 0.030622526 1.5664519836 0 -4.280824145 -0.7236944092 -2.1461205065 0 -3.4665691193 0.4073379272 1.920398286 0 1.6097537419 3.879869406 -0.6403753371 Gaussian 16 1-Nov-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:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.2/rA:39nClOONN2NCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/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;s6;/rC:-5.7352,.1466,.1757;2.5812,-.7111,-1.7677;.0097,-.8288,-.829;1.1769,.9218,.215;1.1462,1.5307,1.4385;1.4632,2.9933,-.1661;3.5854,-1.165,.3991;2.3008,-1.2286,-.469;1.0352,-.5483,.0905;4.5725,-2.1843,-.2051;4.2486,.2253,.3873;3.2657,-1.5794,1.8463;1.364,1.8004,-.7585;-1.3127,-.5688,-.5066;1.3267,2.7957,1.1806;-2.2185,-.7768,-1.5472;-1.7534,-.1398,.7436;-3.575,-.5617,-1.3413;-3.1172,.0761,.9506;-4.012,-.1344,-.0893;2.0086,-2.2826,-.542;.8055,-.9098,1.091;4.1555,-3.1964,-.1863;4.8177,-1.9343,-1.2399;5.5015,-2.1925,.3716;4.4247,.5769,-.6313;5.2175,.1637,.8909;3.663,.9759,.9213;2.7292,-2.5332,1.8808;2.6681,-.8279,2.37;4.197,-1.7019,2.4059;1.9463,-1.0841,-2.3918;1.424,1.5866,-1.8112;1.3601,3.5858,1.9125;-1.8526,-1.1107,-2.5108;-1.073,.0306,1.5665;-4.2808,-.7237,-2.1461;-3.4666,.4073,1.9204;1.6098,3.8799,-.6404; 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 CONF8 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 1742.6990841661 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 -0.0463936016 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.583393 0.000000 5.913096 2.739993 0.000000 6.955543 2.927331 2.348821 0.000000 7.131900 4.167043 3.464170 1.366991 0.000000 7.748388 4.187833 4.142606 2.125664 2.194171 0.000000 9.415136 2.430969 3.795698 3.192148 3.781143 4.702696 0.000000 8.178273 1.425839 2.353418 2.520976 3.547600 4.314908 1.551783 0.000000 6.806476 2.422680 1.405607 1.482145 2.480249 3.576617 2.641878 1.541971 0.000000 10.574845 2.928736 4.800624 4.621110 5.314348 6.039672 1.542193 2.478654 3.908551 0.000000 9.986323 2.881168 4.534179 3.154353 3.526130 3.965667 1.540425 2.577040 3.318513 2.502456 0.000000 9.315905 3.779322 4.280425 3.644208 3.785662 5.311173 1.538914 2.532718 3.020151 2.506368 2.520245 0.000000 7.348871 2.967780 2.958363 1.324585 2.224130 1.335629 3.881838 3.183782 2.518960 5.145776 3.480609 4.671656 0.000000 4.531697 4.095429 1.385695 2.990057 3.773222 4.528815 5.016693 3.673390 2.422644 6.110325 5.688318 5.245824 3.583416 0.000000 7.609091 4.750089 4.348571 2.113352 1.303550 1.367918 4.625955 4.457011 3.529225 6.103725 3.971526 4.831550 2.179892 4.597029 0.000000 4.023458 4.805204 2.341672 4.185608 5.055703 5.447606 6.133911 4.668061 3.649749 7.064029 6.824208 6.498963 4.483100 1.395243 5.724699 0.000000 4.032265 5.041970 2.460942 3.161203 3.417794 4.581568 5.447302 4.369488 2.893025 6.715454 6.023624 5.336645 3.967203 1.393277 4.277318 2.422752 0.000000 2.733038 6.172773 3.630998 5.215734 5.864791 6.277223 7.393631 5.977554 4.827456 8.384904 8.050876 7.615270 5.505738 2.411481 6.454430 1.388812 2.800575 0.000000 2.731202 6.362367 3.709853 4.437929 4.531017 5.544058 6.838830 5.750814 4.286207 8.097929 7.388744 6.654627 5.096509 2.407387 5.215076 2.788171 1.396176 2.422672 0.000000 1.766000 6.827809 4.147655 5.304026 5.631503 6.306052 7.682554 6.418136 5.067282 8.826609 8.282108 7.668070 5.752566 2.765700 6.220947 2.398834 2.407273 1.393165 1.387985 0.000000 8.147551 2.073559 2.488245 3.395977 4.382571 5.317327 2.149656 1.096112 2.086931 2.587815 3.488630 2.789012 4.139201 3.737515 5.405611 4.598516 4.516281 5.897236 5.836501 6.408339 0.000000 6.688400 3.371150 2.079973 2.064054 2.488589 4.153037 2.876096 2.184300 1.088371 4.182651 3.693035 2.659190 3.328351 2.674931 3.743068 4.015290 2.694752 5.022619 4.047126 5.020231 2.449183 0.000000 10.446688 3.340035 4.817288 5.098306 5.834499 6.749949 2.189571 2.718821 4.101908 1.094762 3.470711 2.745552 5.752214 6.075178 6.765739 6.952321 6.717357 8.248465 8.055686 8.723140 2.360259 4.252360 0.000000 10.848842 2.603223 4.950520 4.850709 5.714876 6.057038 2.190110 2.725244 4.242439 1.092426 2.763307 3.472622 5.109609 6.323234 6.357540 7.137382 7.094613 8.504819 8.473589 9.084384 2.915328 4.751859 1.772321 0.000000 11.479302 3.911453 5.784583 5.331627 5.828374 6.594760 2.174398 3.446801 4.767708 1.093454 2.723297 2.747699 5.860045 7.059811 6.554839 8.079922 7.548935 9.379651 8.931087 9.744502 3.611534 4.920949 1.769357 1.769476 0.000000 10.201001 2.519696 4.637635 3.373946 3.992806 3.850488 2.191009 2.792383 3.643640 2.797843 1.091934 3.483050 3.298677 5.851980 4.219413 6.841333 6.369726 8.111517 7.722251 8.483958 3.744615 4.275005 3.808967 2.613646 3.136125 0.000000 10.976044 3.844903 5.573538 4.166303 4.329450 4.818609 2.161213 3.506420 4.317342 2.670244 1.093702 2.785807 4.499879 6.718067 4.706313 7.881816 6.979078 9.100429 8.335346 9.286179 4.281841 4.545141 3.684857 3.016894 2.429450 1.765322 0.000000 9.464088 3.353620 4.434732 2.585023 2.628566 3.176746 2.204989 2.940788 3.149375 3.476024 1.091501 2.746384 2.964283 5.402002 2.972691 6.614914 5.532937 7.737726 6.839619 7.820413 3.936415 3.427781 4.344771 3.804391 3.704244 1.774878 1.754184 0.000000 9.040741 4.080817 4.200408 4.137830 4.383710 6.027864 2.190969 2.721549 3.164618 2.805393 3.485441 1.094883 5.254485 5.088719 5.554650 6.270240 5.207246 7.349307 6.469480 7.421543 2.540034 2.638120 2.597509 3.802456 3.174829 4.342604 3.800620 3.755777 0.000000 8.739597 4.140224 4.159420 3.151069 2.957510 4.741856 2.199869 2.890570 2.817962 3.478161 2.745529 1.093668 4.289048 4.918184 4.042780 6.263091 4.761167 7.267878 6.025093 7.152152 3.321244 2.260950 3.789058 4.344643 3.726164 3.750592 3.109707 2.518271 1.775176 0.000000 10.345946 4.583779 5.362825 4.561216 4.548925 6.011138 2.165474 3.476262 4.085200 2.681587 2.791311 1.093347 5.505008 6.334220 5.474272 7.592170 6.372622 8.703203 7.666545 8.721814 3.716985 3.722666 2.992456 3.705523 2.466006 3.803886 2.610973 3.107955 1.766670 1.761399 0.000000 8.192201 0.965312 2.501614 3.378035 4.706243 4.670443 3.237741 1.960592 2.697990 3.590204 3.839139 4.466324 3.365613 3.800049 5.310255 4.260675 4.940677 5.644590 6.177082 6.457869 2.205038 3.669072 3.769192 3.208556 4.637337 3.464252 4.799385 4.262338 4.579092 4.823052 5.335307 0.000000 7.568042 2.573066 2.966396 2.146748 3.262029 2.164917 4.138750 3.239779 2.885404 5.168484 3.829517 5.176214 1.075905 3.719825 3.228336 4.350081 4.427579 5.461348 5.525480 5.956199 4.113820 3.877879 5.742737 4.923516 5.972724 3.378787 4.870014 3.585107 5.683977 4.986018 6.023953 2.782593 0.000000 8.073876 5.787716 5.369172 3.164147 2.119849 2.163780 5.460071 5.452966 4.529431 6.935247 4.686355 5.505872 3.212715 5.500548 1.077510 6.618750 4.994036 7.221127 5.769637 6.834218 6.393925 4.603584 7.630012 7.236286 7.274276 4.991602 5.256805 3.619012 6.270365 4.626076 6.020860 6.377974 4.226879 0.000000 4.886011 4.513292 2.525046 4.553926 5.618367 5.773613 6.167856 4.629591 3.927064 6.910181 6.885319 6.737987 4.678760 2.145216 6.244483 1.083478 3.397552 2.153126 3.871538 3.388137 4.489786 4.480923 6.771296 6.839993 7.972517 6.766408 7.948641 6.823032 6.504005 6.658730 7.817929 3.800778 4.301197 7.207139 0.000000 4.866587 5.001946 2.765666 2.771771 2.681699 4.267508 4.949069 4.136565 2.637797 6.317918 5.454110 4.636241 3.804754 2.171214 3.681463 3.414501 1.081247 3.881521 2.135411 3.377355 4.392324 2.153894 6.389306 6.814430 7.042358 5.945885 6.328080 4.872262 4.596612 3.921583 5.610599 5.101631 4.479356 4.321912 4.305118 0.000000 2.874670 6.872434 4.489365 6.170019 6.883626 7.122537 8.279571 6.810679 5.770006 9.180562 8.948156 8.580309 6.337203 3.394423 7.409296 2.148173 3.883195 1.082622 3.403446 2.156345 6.675351 6.031959 9.007055 9.223308 10.207389 8.931542 10.011440 8.683393 8.284380 8.288202 9.672160 6.242348 6.163946 8.177025 2.485798 4.964103 0.000000 2.873760 7.171323 4.601246 4.973417 4.771988 5.945020 7.383591 6.453522 4.952516 8.709831 7.868083 7.019683 5.696574 3.388561 5.406224 3.870900 2.149216 3.404351 1.082729 2.151759 6.578472 4.546799 8.690303 9.170565 9.464948 8.295324 8.748282 7.221598 6.858287 6.273955 7.963312 7.079446 6.263619 5.779217 4.954259 2.448747 4.298700 0.000000 8.279597 4.826127 4.976720 3.109524 3.170970 1.016052 5.516764 5.157877 4.524697 6.763265 4.623323 6.223270 2.097278 5.324391 2.138097 6.096117 5.420722 6.863043 6.272419 6.929803 6.176108 5.156150 7.533949 6.667470 7.283146 4.339766 5.400971 3.884304 6.981175 5.687283 6.865081 5.274656 2.581537 2.581814 6.355424 5.184975 7.626203 6.662214 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:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.2/rA:39nClOONN2NCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/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;s6;/rC:-5.8507,-.0479,.4292;2.4225,-1.0755,-1.6134;-.1009,-1.0233,-.5471;1.0019,1.0073,-.1259;.9821,1.9489,.8649;1.1539,2.884,-1.1126;3.5318,-.8236,.535;2.2213,-1.1976,-.2072;.9405,-.4385,.1941;4.5526,-1.9316,.2052;4.1129,.5288,.0807;3.291,-.8051,2.0548;1.1014,1.566,-1.3228;-1.423,-.7379,-.2458;1.0797,3.0877,.2381;-2.3538,-1.284,-1.1302;-1.8405,.0218,.845;-3.7117,-1.0775,-.9251;-3.2057,.2291,1.0512;-4.1253,-.3187,.1676;1.9878,-2.2377,.0479;.7697,-.4977,1.2674;4.1956,-2.9102,.5421;4.744,-1.9884,-.8689;5.5015,-1.7281,.7089;4.2302,.5707,-1.0041;5.102,.6615,.5283;3.5055,1.3771,.4011;2.812,-1.7287,2.3959;2.6712,.0407,2.3657;4.2481,-.7155,2.5757;1.7872,-1.644,-2.0662;1.1341,1.0533,-2.2681;1.0949,4.0596,.7031;-2.0056,-1.8715,-1.9713;-1.1407,.4577,1.5444;-4.4367,-1.5012,-1.6085;-3.537,.8167,1.8982;1.2313,3.5961,-1.8332; 0.6232767 0.1553991 0.1422522 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= 1.10D-06 NBF= 959 NBsUse= 956 1.00D-06 EigRej= 8.96D-07 NBFU= 956 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= 1063 1060 1063 1063 1063 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1319.98541202010 -1320.04337902266 -0.057967002558 -1320.04337328002 0.000005742638 -1320.04368531419 -0.000312034165 -1320.04371916678 -0.000033852593 -1320.04372253283 -0.000003366047 -1320.04372287232 -0.000000339497 -1320.04372289843 -0.000000026102 -1320.04372290242 -0.000000003995 -1320.04372290267 -0.000000000250 -1320.04372290269 -0.000000000024 -1320.04372290266 0.000000000037 -1320.04372290 12 1.314874327694e+03 -6.559729788176e+03 2.182162050742e+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. PT26334.600S Fri Nov 1 17:46:57 2024 -101.56377 -19.19375 -19.14966 -14.46484 -14.44301 -14.40391 -10.31926 -10.31023 -10.29650 -10.26223 -10.25098 -10.24720 -10.20197 -10.20134 -10.19992 -10.19977 -10.19667 -10.16326 -10.16152 -10.15863 -9.47843 -7.24222 -7.23370 -7.23340 -1.16184 -1.11170 -1.05048 -1.00034 -0.91711 -0.90416 -0.85514 -0.83664 -0.79872 -0.77789 -0.74745 -0.71743 -0.70400 -0.69364 -0.69194 -0.66779 -0.65084 -0.63635 -0.61251 -0.58385 -0.56142 -0.55479 -0.54121 -0.53402 -0.52550 -0.51364 -0.50266 -0.49962 -0.48206 -0.46725 -0.46451 -0.44956 -0.43911 -0.43636 -0.43429 -0.41027 -0.40149 -0.39928 -0.39028 -0.38943 -0.38653 -0.38097 -0.37646 -0.37181 -0.36676 -0.34460 -0.34155 -0.33809 -0.33553 -0.33183 -0.32887 -0.30810 -0.28490 -0.25140 -0.06860 -0.04257 -0.04028 -0.03139 -0.01289 -0.00273 0.00142 0.00262 0.00532 0.01914 0.02318 0.02524 0.02709 0.03171 0.03298 0.04323 0.04497 0.04624 0.05180 0.05689 0.05952 0.06146 0.06634 0.06962 0.07419 0.07820 0.07985 0.08658 0.08990 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0.53870 0.54159 0.54208 0.54804 0.55295 0.55542 0.56043 0.56545 0.56630 0.57085 0.57331 0.57531 0.57936 0.58059 0.58345 0.58892 0.59291 0.59736 0.59923 0.59998 0.60688 0.60979 0.61940 0.62372 0.62533 0.62858 0.63029 0.63783 0.64107 0.64565 0.64901 0.65900 0.66241 0.66375 0.67040 0.67359 0.67561 0.68425 0.69154 0.69457 0.70124 0.70358 0.70944 0.71124 0.71396 0.72083 0.72676 0.73062 0.73664 0.74039 0.74754 0.74911 0.75049 0.75641 0.76010 0.76667 0.77276 0.77595 0.77702 0.79061 0.79415 0.79876 0.80417 0.81253 0.81521 0.82311 0.82983 0.83063 0.83885 0.84484 0.84989 0.85160 0.86371 0.87148 0.87632 0.88023 0.88331 0.88854 0.90226 0.90672 0.91244 0.91910 0.92661 0.94244 0.94456 0.95255 0.95715 0.96039 0.96973 0.96995 0.98182 0.98673 0.99513 0.99947 1.00327 1.01528 1.01657 1.02050 1.02963 1.03549 1.04178 1.04717 1.05533 1.06094 1.06645 1.07037 1.07971 1.08348 1.09068 1.09681 1.10096 1.10353 1.10724 1.11319 1.11902 1.12672 1.13000 1.13371 1.13750 1.14434 1.14601 1.15144 1.15738 1.16014 1.16445 1.17397 1.17568 1.17884 1.18437 1.18593 1.19384 1.19571 1.20365 1.20380 1.20719 1.21351 1.22229 1.22564 1.23013 1.24340 1.24409 1.25091 1.25354 1.26045 1.26206 1.26633 1.27048 1.27457 1.27808 1.28006 1.28751 1.29572 1.29700 1.30059 1.30693 1.31082 1.32086 1.32204 1.32517 1.32707 1.33595 1.34435 1.34689 1.35083 1.35956 1.36190 1.37416 1.37980 1.38171 1.38396 1.38509 1.39912 1.40475 1.41236 1.41878 1.42391 1.43011 1.43828 1.44287 1.44829 1.45793 1.46332 1.46764 1.47600 1.48013 1.48560 1.49435 1.49916 1.50440 1.51058 1.51343 1.52039 1.53274 1.53415 1.53666 1.54611 1.55177 1.55809 1.56909 1.57587 1.58089 1.58454 1.59047 1.59280 1.60510 1.61022 1.61530 1.62717 1.63565 1.64333 1.65001 1.65703 1.66130 1.66887 1.67306 1.68181 1.68847 1.70681 1.71033 1.71283 1.73615 1.74744 1.74845 1.75520 1.76807 1.77742 1.78641 1.80236 1.80953 1.81231 1.81450 1.82744 1.84100 1.85308 1.85543 1.87017 1.87828 1.88055 1.89938 1.90824 1.91686 1.92924 1.93828 1.94106 1.94705 1.95779 1.97533 1.97991 1.98769 1.99423 2.00426 2.01257 2.01968 2.02218 2.03253 2.06094 2.06825 2.08407 2.09191 2.09454 2.10024 2.10567 2.10950 2.11777 2.12783 2.13968 2.14354 2.14952 2.15507 2.15965 2.16629 2.17795 2.18709 2.19832 2.20952 2.22027 2.22551 2.23771 2.23954 2.25684 2.25770 2.27488 2.28505 2.29409 2.30523 2.33237 2.33770 2.34679 2.35601 2.36268 2.37392 2.37966 2.38885 2.40177 2.41456 2.42386 2.43943 2.46308 2.47938 2.48636 2.50323 2.50486 2.51881 2.53093 2.54085 2.54956 2.57063 2.57242 2.59834 2.60644 2.61697 2.63226 2.64169 2.65095 2.68423 2.70517 2.72800 2.73144 2.75487 2.76590 2.78201 2.79077 2.79836 2.80362 2.81107 2.81308 2.81850 2.82193 2.83547 2.84619 2.85264 2.85761 2.87191 2.88135 2.88474 2.89159 2.89787 2.90297 2.90798 2.91835 2.92999 2.93779 2.94258 2.95770 2.95919 2.97062 2.97740 2.98421 2.98934 2.99831 3.00490 3.01676 3.02584 3.03693 3.04791 3.05093 3.05764 3.06463 3.07649 3.08295 3.09111 3.09366 3.10384 3.11095 3.12586 3.13576 3.14708 3.15796 3.16130 3.17186 3.18496 3.19774 3.20630 3.21540 3.22130 3.22911 3.23233 3.23565 3.24657 3.25328 3.25808 3.26375 3.27060 3.28038 3.28240 3.29771 3.30033 3.30635 3.31718 3.32441 3.34144 3.34409 3.36115 3.36659 3.37593 3.38542 3.39189 3.39412 3.39889 3.41562 3.41721 3.41975 3.43528 3.44382 3.45106 3.45727 3.47049 3.48095 3.48621 3.50895 3.51202 3.52128 3.53356 3.54190 3.54558 3.56562 3.58012 3.59471 3.59633 3.60853 3.61778 3.62627 3.64079 3.64313 3.65866 3.67253 3.69002 3.70788 3.71038 3.72210 3.72494 3.73400 3.75581 3.76355 3.76986 3.78847 3.79572 3.80163 3.81935 3.82338 3.82912 3.83116 3.84491 3.85572 3.86534 3.87758 3.89000 3.89542 3.90460 3.92404 3.93169 3.94306 3.94401 3.95803 3.96645 3.97395 3.99016 4.00799 4.01076 4.02727 4.03417 4.05587 4.07341 4.08619 4.10694 4.10889 4.12225 4.13621 4.14289 4.15557 4.16929 4.17858 4.20953 4.22689 4.23738 4.24125 4.25668 4.26548 4.26932 4.29062 4.29422 4.30496 4.31892 4.32963 4.33245 4.34084 4.34349 4.34883 4.35356 4.36843 4.37644 4.38751 4.39410 4.39834 4.40954 4.41365 4.41913 4.42564 4.43813 4.44271 4.47403 4.47784 4.49284 4.50007 4.51156 4.51760 4.53416 4.53942 4.54501 4.54939 4.55499 4.56335 4.57422 4.59184 4.59749 4.61671 4.62199 4.63606 4.65678 4.66039 4.68469 4.69209 4.69831 4.71469 4.74199 4.74990 4.76259 4.77787 4.79363 4.80307 4.81697 4.82255 4.82527 4.83777 4.84212 4.85113 4.88143 4.89498 4.94117 4.95063 4.97253 4.99755 5.00031 5.02046 5.03354 5.06750 5.09451 5.12431 5.13444 5.14734 5.15419 5.18902 5.22684 5.24770 5.25780 5.27935 5.31667 5.32330 5.34362 5.38065 5.40047 5.42642 5.44532 5.45204 5.47704 5.49533 5.49687 5.50436 5.55110 5.58047 5.61120 5.62639 5.64700 5.68002 5.70953 5.73145 5.74983 5.79930 5.83148 5.83917 5.84768 5.85853 5.87302 5.88991 5.90656 5.91313 5.93317 5.94549 5.96158 5.97936 6.00056 6.02408 6.04915 6.14786 6.16831 6.21028 6.37880 6.40786 6.51552 6.61478 6.63675 6.67139 6.69571 6.82701 7.07495 7.10390 7.12824 7.13304 7.15876 7.16700 7.18463 7.23638 7.23879 7.25447 7.26510 7.27675 7.28330 7.29140 7.30713 7.32583 7.33314 7.33841 7.36388 7.37790 7.38032 7.39872 7.41551 7.42186 7.43717 7.45302 7.46588 7.52727 7.53866 7.53995 7.59812 7.60522 7.62211 7.63736 7.65100 7.65406 7.69112 7.75444 7.80453 7.84132 7.84817 7.86533 7.88109 7.90208 7.91154 7.93121 7.93655 7.93988 7.99658 8.00046 8.02042 8.02343 8.06906 8.09763 8.16533 8.19379 8.21234 8.24400 8.26372 8.29687 8.35223 8.38591 8.40868 8.45622 8.47262 8.61342 8.67735 8.73001 8.80305 8.89653 9.37034 10.01639 10.16346 10.33953 10.45605 10.47543 10.50595 10.59650 10.61640 10.72949 10.74913 10.95179 10.98492 11.19086 11.23365 11.47121 12.27792 14.44507 14.46738 14.51424 14.52120 14.55200 14.59526 14.86415 15.07596 15.10125 15.14041 23.97363 24.29392 24.40822 24.41250 24.42552 24.47401 24.53285 24.94258 24.95672 25.00325 25.10023 25.35884 25.39346 25.78734 26.02819 27.07153 28.09262 36.11539 36.21658 36.31243 50.26324 50.32661 216.02586 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 -0.266550 -0.818022 -0.633722 0.220229 -0.836417 -0.761031 -0.539686 0.746342 0.372743 -0.292198 -0.587713 -0.377724 0.528081 0.578969 0.609635 -0.128762 -0.446098 -0.651314 -0.216329 0.935107 0.147568 0.226009 0.154135 0.157506 0.159449 0.162084 0.155715 0.180588 0.151331 0.166144 0.153483 0.317498 0.271913 0.243440 0.159307 0.173335 0.166043 0.163814 0.255098 1.00000 7.0287 8.1853 -4.2969 11.6131 -129.4135 -82.1433 -109.3181 10.9256 1.5216 -7.5889 -22.4552 24.8151 -2.3598 10.9256 1.5216 -7.5889 105.1293 146.6253 -44.1464 52.1972 5.7444 -4.2170 1.8440 19.0952 -45.8057 -31.7258 -8168.6771 -953.7751 -752.8377 38.2096 128.4916 166.5223 -84.6804 -56.1007 -27.0148 -1509.7486 -1397.3269 -285.8953 21.5451 -38.8574 35.5251 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON10 APULGAR 2024-11-01T00:00:00.000 0 Single Point triadimenol_RR CONF8 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1320.0437229 RMSD=3.900e-09 Dipole=2.9896444,3.40979,-0.5574772 Quadrupole=-15.9657591,18.898399,-2.93264,9.4478951,3.0402911,1.1625827 PG=C01 [X(C14H19Cl1N3O2)] 0 -5.7352061628 0.1466095988 0.1757481624 0 2.5811697623 -0.7111080536 -1.7676647321 0 0.009682706 -0.828840847 -0.8289655324 0 1.1768931807 0.9218050508 0.2149777257 0 1.1462012361 1.5307129418 1.438478619 0 1.4631802567 2.993346003 -0.1660822919 0 3.5854464018 -1.1650032007 0.3991345089 0 2.3007868365 -1.2286321768 -0.4689842977 0 1.0351676439 -0.5482867666 0.0904915616 0 4.5725158188 -2.1843123715 -0.2050698036 0 4.2485653343 0.2253360281 0.3873273442 0 3.2656992108 -1.5793738503 1.846309783 0 1.3639570588 1.8003956619 -0.7584757208 0 -1.3126617184 -0.5688073193 -0.5065688466 0 1.3267342453 2.7956800419 1.1805841197 0 -2.2185228527 -0.7768092504 -1.5471715403 0 -1.7534152394 -0.13982309 0.7436035081 0 -3.5750492472 -0.5617364607 -1.3413090355 0 -3.1171676646 0.0761479531 0.9505873195 0 -4.011983303 -0.1344306873 -0.0893472135 0 2.0086050154 -2.282560492 -0.5419594242 0 0.8055019089 -0.9098366702 1.0910345668 0 4.1555288369 -3.196376184 -0.1863146917 0 4.8176618888 -1.9343450971 -1.2398708811 0 5.5015361694 -2.1925476255 0.3715547586 0 4.4247089118 0.5769143832 -0.6313414084 0 5.2175041644 0.1636949015 0.8908568766 0 3.6629545666 0.9758584002 0.9213227696 0 2.7292203645 -2.5331932922 1.8807808458 0 2.6681411638 -0.8278527453 2.3699985321 0 4.1969711145 -1.7018760602 2.4058939011 0 1.9462647153 -1.0841157966 -2.3918342343 0 1.4239511991 1.5866340528 -1.8112232322 0 1.3600984848 3.5857920334 1.9124570781 0 -1.8525584538 -1.1106617302 -2.5107781492 0 -1.0730011168 0.030622526 1.5664519836 0 -4.280824145 -0.7236944092 -2.1461205065 0 -3.4665691193 0.4073379272 1.920398286 0 1.6097537419 3.879869406 -0.6403753371