Gaussian 16 GINC-BELVIS23 PAULAPLA Optimization triadimenol_RR CONF7 gas EM64L-G16RevC.01 31-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 78 78 556 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C14H18ClN3O2)] C1[X(C14H18ClN3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 277.6216999999998 0 1 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2615708/Gau-1133.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2615708/" chk=/home/paulapla/almacen/ADAMA/censo_results/triadimenol_RR/gas/CONF7/opt-b3l #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization triadimenol_RR CONF7 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 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 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 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 -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 1 2 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 8 32 9 14 5 9 13 15 13 15 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 31 33 16 17 34 18 35 19 36 20 37 20 38 1.728 1.4007 0.9618 1.3956 1.3593 1.3387 1.4487 1.3441 1.31 1.3084 1.3484 1.5473 1.5311 1.5309 1.5336 1.5443 1.0956 1.0933 1.091 1.094 1.0888 1.0922 1.0908 1.0906 1.0911 1.0894 1.0919 1.0777 1.3921 1.3895 1.0785 1.381 1.0819 1.3889 1.0811 1.3875 1.081 1.3816 1.081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 5 5 9 4 13 8 8 8 10 10 11 2 2 2 7 7 9 3 3 3 4 4 8 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 6 3 3 16 5 5 6 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 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 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 19 109.183 120.1861 121.0215 109.5901 129.3464 102.7466 102.9474 113.3402 109.8294 107.5104 108.9736 108.9264 108.1253 113.3934 110.3757 105.7868 115.6913 106.0913 104.5015 109.7817 106.0683 111.559 113.3385 105.6838 110.5136 109.6466 113.096 112.74 105.8225 107.3967 107.7595 111.7046 112.9648 110.0047 108.0482 107.2383 106.5922 110.0837 112.4503 111.5648 107.5172 107.5378 107.4701 109.9319 123.5338 126.5183 115.2336 125.0975 119.6672 114.7767 121.7982 123.4233 120.4674 119.3674 120.1648 119.6543 122.3636 117.9712 119.7213 119.9897 120.2889 120.3577 119.4174 120.2236 119.8491 120.0205 120.1301 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 32 32 32 14 14 14 9 9 9 13 5 5 5 13 13 13 5 5 9 9 4 4 15 15 13 13 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 2 2 2 7 7 7 21 21 21 3 3 17 17 3 3 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 38 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 9 9 9 14 14 5 5 9 9 9 9 9 9 13 13 13 13 15 15 13 13 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 9 21 4 8 22 16 17 15 15 3 8 22 3 8 22 6 33 6 33 6 34 4 33 5 34 2 9 21 2 9 21 2 9 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 22 3 4 22 3 4 22 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 18 -43.6929 87.9549 -159.5505 -72.3896 164.8096 44.4178 -176.5678 2.9587 -178.7064 -0.851 130.0592 -111.5468 9.6221 -47.3278 71.0663 -167.7649 0.7565 -177.8694 178.3797 -0.2461 0.6991 -179.7683 -0.302 178.2727 -0.265 -179.789 63.9444 -65.0386 179.6218 -173.913 57.1041 -58.2356 -56.4908 174.5262 59.1866 -174.4764 -56.6377 65.9294 62.9057 -179.2556 -56.6885 -54.8474 62.9913 -174.4416 51.653 -70.4086 170.6231 176.3571 54.2954 -64.6728 -65.3851 172.5533 53.585 -176.9506 63.1925 -57.6432 59.8629 -59.994 179.1703 -58.4251 -178.282 60.8823 73.1075 -47.4139 -165.8243 -156.4499 83.0288 -35.3817 -40.2104 -160.7317 80.8578 179.1236 -0.6328 -0.4306 179.813 -178.9757 2.2525 0.5314 -178.2403 0.0455 -179.8597 179.8 -0.1053 -0.2527 -179.8227 178.5726 -0.9974 -179.9858 0.2373 -0.0808 -179.8577 -179.91 -0.1335 -0.3435 179.433 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 576 A 556 A 881 576 1727.6130449937 38 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= 556 RedAO= T EigKep= 1.02D-06 NBF= 556 NBsUse= 555 1.00D-06 EigRej= 4.79D-07 NBFU= 555 Berny optimization. local minimum Step number 15 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00218 0.00333 0.00352 0.00395 0.00725 0.01164 0.01345 0.01809 0.02213 0.02216 0.02229 0.02263 0.02264 0.02279 0.02292 0.02299 0.02313 0.02515 0.02613 0.02884 0.03146 0.04187 0.04564 0.04942 0.05085 0.05178 0.05326 0.05463 0.05515 0.05603 0.05650 0.05679 0.06029 0.06299 0.06556 0.08076 0.08816 0.14262 0.14788 0.15338 0.15657 0.15851 0.15985 0.15999 0.16000 0.16001 0.16001 0.16003 0.16023 0.16031 0.16046 0.16052 0.16066 0.16294 0.16624 0.18438 0.19184 0.20868 0.21966 0.22096 0.23072 0.24480 0.24730 0.24994 0.25147 0.26713 0.28887 0.29224 0.29428 0.30049 0.30252 0.33783 0.34234 0.34358 0.34421 0.34583 0.34614 0.34705 0.34722 0.34749 0.34852 0.34942 0.35216 0.35562 0.35770 0.35869 0.35884 0.36303 0.36546 0.36844 0.40102 0.40625 0.43386 0.43662 0.44832 0.47074 0.47958 0.48204 0.48540 0.49437 0.49724 0.53008 0.55154 0.55961 0.58468 0.62809 0.77752 -7.11861598e-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 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 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 3.32643 2.68643 1.82006 2.66611 2.60356 2.57074 2.76023 2.55782 2.49996 2.49693 2.57339 2.94554 2.91382 2.91042 2.91482 2.92183 2.06703 2.06052 2.06594 2.07025 2.05959 2.06938 2.06470 2.06573 2.06617 2.06323 2.06783 2.03685 2.64018 2.63668 2.03947 2.62259 2.04644 2.63879 2.04288 2.63416 2.04532 2.62227 2.04538 1.89750 2.09099 2.11191 1.91346 2.25777 1.78744 1.79733 1.96578 1.92654 1.86343 1.90467 1.90010 1.90194 1.96934 1.92441 1.83400 2.03243 1.87311 1.81161 1.92048 1.84908 1.94016 1.98223 1.84634 1.92736 1.90675 1.96054 1.96323 1.85227 1.87767 1.89833 1.94461 1.95569 1.91547 1.89625 1.87531 1.87341 1.92442 1.94190 1.93792 1.89111 1.88320 1.88340 1.92038 2.13815 2.22440 2.00330 2.18222 2.09766 2.00607 2.12379 2.15330 2.09890 2.07290 2.11138 2.08445 2.12655 2.07202 2.08385 2.10258 2.09675 2.09457 2.09260 2.09599 2.08660 2.08969 2.10688 -0.79117 1.51464 -2.82653 -1.25594 2.87779 0.78354 -3.07962 0.05970 3.13862 -0.01201 2.29413 -1.91972 0.19692 -0.83646 1.23287 -2.93368 0.01110 -3.10796 -3.14050 0.02362 0.00944 -3.13927 -0.00490 3.11276 -0.00311 -3.13746 0.95172 -1.29954 2.96372 3.08543 0.83418 -1.18574 -1.13291 2.89902 0.87910 -3.09933 -1.04884 1.10003 1.03786 3.08835 -1.04597 -1.03611 1.01438 -3.11994 0.86170 -1.26706 2.93659 3.03095 0.90219 -1.17734 -1.17942 2.97501 0.89548 3.09594 0.99716 -1.10094 0.96930 -1.12948 3.05560 -1.10637 3.07803 0.97992 1.12495 -0.98499 -3.05564 -2.88553 1.28771 -0.78294 -0.83156 -2.94151 1.27103 3.13007 -0.00721 -0.00937 3.13654 -3.12767 0.03357 0.01154 -3.11041 0.00162 -3.13851 3.13880 -0.00133 -0.00606 -3.13920 3.11651 -0.01663 -3.14149 0.00389 -0.00135 -3.13916 -3.13946 -0.00166 -0.00633 3.13147 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 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 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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-0.00012 -0.00011 -0.00004 -0.00003 -0.00004 -0.00003 -0.00002 -0.00003 -0.00005 -0.00004 -0.00005 0.00002 0.00003 0.00002 0.00001 0.00002 0.00001 0.00003 0.00004 0.00002 -0.00015 -0.00012 -0.00015 -0.00016 -0.00013 -0.00016 -0.00014 -0.00011 -0.00014 0.00003 0.00002 0.00000 -0.00000 -0.00002 -0.00003 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 3.32640 2.68645 1.82005 2.66611 2.60353 2.57077 2.76020 2.55783 2.49994 2.49693 2.57341 2.94554 2.91382 2.91042 2.91482 2.92182 2.06703 2.06053 2.06595 2.07026 2.05959 2.06938 2.06470 2.06573 2.06618 2.06324 2.06783 2.03685 2.64020 2.63668 2.03947 2.62259 2.04644 2.63880 2.04288 2.63418 2.04532 2.62227 2.04538 1.89750 2.09100 2.11191 1.91347 2.25777 1.78743 1.79732 1.96579 1.92655 1.86344 1.90466 1.90009 1.90194 1.96936 1.92436 1.83400 2.03246 1.87311 1.81162 1.92048 1.84907 1.94015 1.98220 1.84636 1.92740 1.90676 1.96053 1.96326 1.85226 1.87764 1.89833 1.94462 1.95568 1.91547 1.89624 1.87530 1.87342 1.92443 1.94192 1.93794 1.89109 1.88319 1.88340 1.92039 2.13818 2.22437 2.00331 2.18223 2.09764 2.00609 2.12378 2.15328 2.09891 2.07290 2.11136 2.08446 2.12657 2.07199 2.08387 2.10256 2.09676 2.09457 2.09258 2.09600 2.08661 2.08971 2.10686 -0.79083 1.51498 -2.82620 -1.25621 2.87757 0.78329 -3.07928 0.06006 3.13878 -0.01197 2.29406 -1.91983 0.19684 -0.83638 1.23291 -2.93360 0.01100 -3.10807 -3.14074 0.02337 0.00947 -3.13930 -0.00479 3.11288 -0.00321 -3.13749 0.95160 -1.29961 2.96362 3.08532 0.83411 -1.18585 -1.13302 2.89895 0.87899 -3.09946 -1.04898 1.09991 1.03772 3.08820 -1.04610 -1.03623 1.01425 -3.12005 0.86167 -1.26709 2.93656 3.03093 0.90217 -1.17737 -1.17946 2.97497 0.89543 3.09597 0.99719 -1.10092 0.96931 -1.12946 3.05561 -1.10635 3.07807 0.97995 1.12480 -0.98512 -3.05579 -2.88569 1.28758 -0.78310 -0.83170 -2.94162 1.27089 3.13009 -0.00719 -0.00937 3.13653 -3.12769 0.03353 0.01154 -3.11042 0.00161 -3.13851 3.13880 -0.00133 -0.00607 -3.13921 3.11651 -0.01663 -3.14148 0.00390 -0.00134 -3.13916 -3.13946 -0.00165 -0.00633 3.13147 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.000798 0.000200 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.622432e-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 1 2 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 8 32 9 14 5 9 13 15 13 15 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 31 33 16 17 34 18 35 19 36 20 37 20 38 1.7603 1.4216 0.9631 1.4108 1.3777 1.3604 1.4606 1.3535 1.3229 1.3213 1.3618 1.5587 1.5419 1.5401 1.5425 1.5462 1.0938 1.0904 1.0932 1.0955 1.0899 1.0951 1.0926 1.0931 1.0934 1.0918 1.0942 1.0779 1.3971 1.3953 1.0792 1.3878 1.0829 1.3964 1.081 1.3939 1.0823 1.3876 1.0824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 9 5 5 9 4 13 8 8 8 10 10 11 2 2 2 7 7 9 3 3 3 4 4 8 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 6 3 3 16 5 5 6 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 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 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 19 108.7188 119.805 121.0036 109.6335 129.3605 102.4129 102.9795 112.6309 110.3828 106.7669 109.1296 108.8674 108.9733 112.8351 110.2607 105.0804 116.4495 107.3214 103.7975 110.0352 105.9442 111.1629 113.5736 105.7873 110.4297 109.2486 112.3306 112.4846 106.1274 107.5824 108.7663 111.4177 112.0526 109.7486 108.6469 107.4472 107.3387 110.2614 111.2629 111.0349 108.3523 107.8996 107.9109 110.0298 122.5068 127.4489 114.7805 125.0322 120.1872 114.9396 121.6841 123.375 120.2583 118.7682 120.9731 119.4303 121.8422 118.7181 119.3959 120.469 120.135 120.0098 119.8971 120.0914 119.5536 119.7306 120.7155 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32 32 32 14 14 14 9 9 9 13 5 5 5 13 13 13 5 5 9 9 4 4 15 15 13 13 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 2 2 2 7 7 7 21 21 21 3 3 17 17 3 3 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 9 9 9 14 14 5 5 9 9 9 9 9 9 13 13 13 13 15 15 13 13 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 7 9 21 4 8 22 16 17 15 15 3 8 22 3 8 22 6 33 6 33 6 34 4 33 5 34 2 9 21 2 9 21 2 9 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 22 3 4 22 3 4 22 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 -45.3305 86.7826 -161.9481 -71.96 164.8853 44.8934 -176.4492 3.4205 179.8295 -0.6879 131.4443 -109.9919 11.2825 -47.9255 70.6384 -168.0872 0.636 -178.0732 -179.9376 1.3532 0.5406 -179.867 -0.2808 178.348 -0.1783 -179.763 54.5294 -74.458 169.8089 176.7824 47.795 -67.9381 -64.911 166.1017 50.3685 -177.5785 -60.0942 63.0272 59.4649 176.9492 -59.9294 -59.3649 58.1194 -178.7592 49.3718 -72.5974 168.2544 173.6608 51.6916 -67.4566 -67.5755 170.4553 51.307 177.3845 57.1333 -63.0793 55.537 -64.7142 175.0731 -63.3906 176.3582 56.1456 64.4549 -56.436 -175.0754 -165.3288 73.7802 -44.8591 -47.6451 -168.5361 72.8246 179.3396 -0.4132 -0.5369 179.7102 -179.2021 1.9233 0.661 -178.2136 0.0928 -179.8235 179.8401 -0.0762 -0.347 -179.8631 178.5629 -0.9531 -179.994 0.223 -0.0774 -179.8604 -179.8776 -0.0949 -0.3625 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0449125224 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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1.764070 1.760850 0.000000 11.363401 3.945477 5.777352 5.402583 5.807729 6.860486 2.177776 3.458093 4.773978 2.709668 2.774955 1.093371 6.115109 7.007832 6.636921 8.000349 7.509105 9.277926 8.863191 9.653691 3.631640 4.871055 2.467615 3.032276 3.725199 3.237685 3.732637 2.484263 0.000000 10.814256 2.612359 4.956218 4.865890 5.637628 6.218446 2.189223 2.705053 4.228644 2.799122 3.473302 1.091816 5.297014 6.306211 6.340074 7.129436 7.070799 8.486786 8.442748 9.061692 2.870349 4.700102 3.139097 2.607906 3.808493 3.804734 4.341612 3.707011 1.771795 0.000000 10.300677 3.376422 4.791792 5.153087 5.836555 6.942439 2.188197 2.752797 4.124001 3.473478 2.727807 1.094248 5.939242 6.002339 6.824266 6.804637 6.700334 8.082428 7.998928 8.604034 2.398765 4.251532 3.712267 3.796634 4.345532 2.603635 3.779227 2.934457 1.768694 1.767563 0.000000 9.184715 0.963133 3.442120 2.836391 3.864689 3.748978 2.551137 1.956370 2.814745 2.506324 3.981154 3.126068 2.774905 4.729592 4.236524 5.601931 5.471462 6.923473 6.823531 7.444177 2.800156 3.726985 3.502937 1.983703 2.850736 4.477358 4.261616 4.690197 3.937322 2.700565 3.800738 0.000000 7.474824 2.733239 2.900235 2.135857 3.241519 2.153978 4.431592 3.343558 2.867696 4.293185 5.415902 5.450980 1.077854 3.618341 3.158056 4.364961 4.217357 5.452548 5.339085 5.863556 4.097633 3.851245 5.359712 4.009145 3.947980 5.800826 5.226890 6.337698 6.300137 5.202968 5.957034 2.564512 0.000000 8.228791 5.682429 5.357591 3.132227 2.101118 2.153185 5.489944 5.393591 4.480979 4.672220 5.663904 6.942870 3.140636 5.532636 1.079242 6.756290 4.945117 7.390512 5.786515 6.958730 6.362392 4.564937 5.234641 4.959536 3.607329 6.404788 4.830995 6.249078 7.312675 7.180815 7.658831 5.195582 4.171032 0.000000 4.886890 4.682736 2.513948 4.658860 5.747724 5.984768 6.118153 4.610294 3.923159 7.019973 6.507573 6.826960 4.854382 2.140326 6.392960 1.082930 3.392514 2.155382 3.866708 3.392014 4.271150 4.400625 8.036668 7.136240 6.905770 6.096238 6.488470 7.578802 7.884809 6.837109 6.582139 5.423815 4.405136 7.371281 0.000000 4.866343 4.980138 2.764668 2.615065 2.573024 4.030255 4.916740 4.143661 2.622530 5.328507 4.625756 6.323054 3.551127 2.169561 3.474241 3.411409 1.081047 3.878631 2.137580 3.381094 4.481964 2.217258 6.141035 5.918963 4.661386 4.620086 3.898850 5.596748 7.039612 6.789580 6.453607 5.235074 4.173508 4.110051 4.298039 0.000000 2.867985 7.033468 4.486568 6.276921 7.045990 7.330781 8.209672 6.794752 5.768065 9.052295 8.309944 9.080054 6.479895 3.398697 7.596078 2.149610 3.880375 1.082338 3.396255 2.151601 6.498866 5.949333 10.045695 9.284796 8.743258 7.835803 8.072328 9.378802 10.092282 9.210756 8.804237 7.691592 6.211752 8.395684 2.493958 4.960865 0.000000 2.865129 7.202462 4.601743 4.928198 4.798939 5.832685 7.321718 6.451974 4.943433 7.781377 6.898782 8.669045 5.551819 3.392618 5.362773 3.866301 2.151306 3.396972 1.082368 2.145498 6.602150 4.542668 8.571651 8.353990 7.076022 6.712813 6.151583 7.827396 9.408077 9.138010 8.668677 7.529048 6.030192 5.740257 4.949056 2.455400 4.287593 0.000000 C14H18ClN3O2 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6005713 0.1567012 0.1424391 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= 572 572 572 572 572 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1713.4855813054 38 38 38 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 -0.0447049956 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1718.0965705387 38 38 38 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 -0.0451244738 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1714.9430565953 38 38 38 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 -0.0449266216 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1716.5022836109 38 38 38 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 -0.0450584581 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1716.9424140124 38 38 38 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 -0.0450379987 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1717.3657591016 38 38 38 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 -0.0451112480 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1717.5739666691 38 38 38 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 -0.0451280434 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1717.5590077479 38 38 38 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 -0.0451413252 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1717.4887853151 38 38 38 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 -0.0451494507 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1717.4605408755 38 38 38 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 -0.0451490630 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1717.4329933138 38 38 38 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 -0.0451469814 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1717.4172448652 38 38 38 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 -0.0451457052 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1717.4102727669 38 38 38 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 -0.0451454569 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1717.4075338749 38 38 38 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 -0.0451452932 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= 556 RedAO= T EigKep= 1.07D-06 NBF= 556 NBsUse= 555 1.00D-06 EigRej= 5.13D-07 NBFU= 555 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= 572 572 572 572 572 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1318.96498828463 -1319.16550448955 -0.200516204926 -1319.46376481461 -0.298260325058 -1319.48658946405 -0.022824649443 -1319.50591015156 -0.019320687509 -1319.50659855086 -0.000688399295 -1319.50667807615 -0.000079525289 -1319.50668518237 -0.000007106224 -1319.50668554642 -0.000000364050 -1319.50668562603 -0.000000079605 -1319.50668562926 -0.000000003231 -1319.50668562992 -0.000000000660 -1319.50668563004 -0.000000000127 -1319.50668563008 -0.000000000033 -1319.50668563001 0.000000000072 -1319.50668563 15 1.315412777828e+03 -6.550020420684e+03 2.187532824755e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774194403 LenY= 3773862051 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. -1.15058708e+00 -7.86421775e-01 -4.95511855e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 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 -0.014326065 0.001799585 0.002860292 0.003088176 0.000277442 -0.011731537 0.004038606 -0.008502473 -0.007594858 0.000407585 -0.010510796 -0.002006551 0.000475229 0.002035419 0.019477483 0.000133058 0.011803271 -0.010544306 0.001694366 0.000099320 0.001453062 -0.002267269 -0.005210465 0.008863986 0.004343193 -0.001463223 0.007839541 0.001444802 0.005494594 0.000149982 -0.001845422 -0.001230207 0.005107654 0.003868827 -0.003325518 -0.001376471 -0.001451812 -0.008979782 -0.014856239 -0.007067861 0.000860250 0.001567447 0.000739927 0.016639628 0.005382587 0.000885874 -0.003659038 -0.003911906 0.003625135 0.004212495 0.003467690 -0.002781895 -0.003545357 -0.003315179 -0.000882674 0.003820095 0.003987987 0.006412731 -0.000647627 -0.001147448 -0.001118148 0.001162994 -0.001362599 -0.000295022 -0.000157203 -0.001741947 0.001378764 -0.000578172 0.001140966 -0.000147924 -0.000230948 -0.002114979 -0.001429625 0.000242994 0.000033540 -0.000822012 -0.001612423 -0.000480211 -0.000765334 0.001237728 0.000040281 0.001606857 -0.000024506 0.000886132 0.001049745 0.000302606 0.001332103 -0.000503831 0.000885739 -0.001770789 -0.001143557 -0.001361998 -0.000136042 0.000577734 0.001610063 -0.000621018 0.000464329 -0.001591469 0.001258117 0.000059903 0.000607731 0.000399872 0.001577513 -0.000201792 -0.000328252 0.001054563 -0.000526570 -0.000623985 -0.001182236 -0.000377959 -0.000267198 -0.000896229 0.000645572 0.000682790 0.019477483 0.004628742 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1319.51005291104 -1319.51005510691 -0.000002195867 -1319.51005511536 -0.000000008451 -1319.51005512776 -0.000000012400 -1319.51005512896 -0.000000001196 -1319.51005512936 -0.000000000398 -1319.51005512915 0.000000000203 -1319.51005512943 -0.000000000279 -1319.51005512940 0.000000000034 -1319.51005513 9 1.314845097792e+03 -6.529186757309e+03 2.177469215805e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774194403 LenY= 3773862051 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) PT90224.300S Tue Aug 31 10:59:50 2021 -1.16458539e+00 -6.51077969e-01 -5.27267761e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1319.5100551 4.516E-9 6.587E-6 0.0444914,-1.2399039,1.1954125,-0.0037199,4.0305398,3.29305 C01 [X(C14H18Cl1N3O2)] 1.1601818 -0.6023858 0.5910012 0.000008072 -0.000001425 -0.000002496 -0.000004116 0.000002590 -0.000008881 -0.000016690 0.000003926 -0.000001816 0.000016602 -0.000010147 0.000000660 0.000000967 0.000007537 0.000019483 -0.000009456 0.000010168 -0.000025291 0.000004671 -0.000003149 0.000003368 0.000004175 -0.000001458 0.000004105 -0.000011829 -0.000001739 0.000008287 -0.000001596 -0.000000287 -0.000000270 0.000002289 0.000001341 -0.000000340 -0.000004926 0.000002577 0.000001232 -0.000005398 -0.000006698 -0.000012641 0.000025204 -0.000006411 -0.000004467 0.000004420 -0.000001094 0.000018318 -0.000009766 -0.000002205 -0.000000912 0.000000872 0.000002451 0.000000080 0.000012738 -0.000003120 -0.000004660 0.000001703 -0.000000991 -0.000001294 -0.000024289 0.000007048 0.000008163 -0.000000317 0.000001630 -0.000001720 -0.000003690 0.000000074 -0.000001069 0.000000991 0.000002421 0.000003119 0.000000330 -0.000002975 -0.000001973 0.000001212 0.000002263 0.000001921 -0.000002431 -0.000002318 -0.000000170 -0.000001119 0.000001092 -0.000000428 0.000001667 -0.000000753 -0.000000557 0.000002828 0.000000258 0.000001991 0.000000602 0.000000518 -0.000001678 -0.000000333 -0.000001952 0.000000556 0.000001276 -0.000001786 0.000001318 0.000007042 0.000003085 -0.000000289 -0.000000084 -0.000000366 -0.000000565 -0.000000676 -0.000000940 -0.000001491 -0.000002437 0.000000549 0.000001637 -0.000000026 -0.000001411 -0.000002532 0.000001519 0.000001697 0.000001302 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS23 PAULAPLA Optimization triadimenol_RR CONF7 gas EM64L-G16RevC.01 108 C1[X(C14H18ClN3O2)] 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization triadimenol_RR CONF7 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/triadimenol_RR/gas/CONF7/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 1 2 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 8 32 9 14 5 9 13 15 13 15 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 31 33 16 17 34 18 35 19 36 20 37 20 38 1.7603 1.4216 0.9631 1.4108 1.3777 1.3604 1.4606 1.3535 1.3229 1.3213 1.3618 1.5587 1.5419 1.5401 1.5425 1.5462 1.0938 1.0904 1.0932 1.0955 1.0899 1.0951 1.0926 1.0931 1.0934 1.0918 1.0942 1.0779 1.3971 1.3953 1.0792 1.3878 1.0829 1.3964 1.081 1.3939 1.0823 1.3876 1.0824 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 9 5 5 9 4 13 8 8 8 10 10 11 2 2 2 7 7 9 3 3 3 4 4 8 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 6 3 3 16 5 5 6 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 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 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 19 108.7188 119.805 121.0036 109.6335 129.3605 102.4129 102.9795 112.6309 110.3828 106.7669 109.1296 108.8674 108.9733 112.8351 110.2607 105.0804 116.4495 107.3214 103.7975 110.0352 105.9442 111.1629 113.5736 105.7873 110.4297 109.2486 112.3306 112.4846 106.1274 107.5824 108.7663 111.4177 112.0526 109.7486 108.6469 107.4472 107.3387 110.2614 111.2629 111.0349 108.3523 107.8996 107.9109 110.0298 122.5068 127.4489 114.7805 125.0322 120.1872 114.9396 121.6841 123.375 120.2583 118.7682 120.9731 119.4303 121.8422 118.7181 119.3959 120.469 120.135 120.0098 119.8971 120.0914 119.5536 119.7306 120.7155 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 32 32 32 14 14 14 9 9 9 13 5 5 5 13 13 13 5 5 9 9 4 4 15 15 13 13 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 2 2 2 7 7 7 21 21 21 3 3 17 17 3 3 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 38 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 9 9 9 14 14 5 5 9 9 9 9 9 9 13 13 13 13 15 15 13 13 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 9 21 4 8 22 16 17 15 15 3 8 22 3 8 22 6 33 6 33 6 34 4 33 5 34 2 9 21 2 9 21 2 9 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 22 3 4 22 3 4 22 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 18 -45.3305 86.7826 -161.9481 -71.96 164.8853 44.8934 -176.4492 3.4205 179.8295 -0.6879 131.4443 -109.9919 11.2825 -47.9255 70.6384 -168.0872 0.636 -178.0732 -179.9376 1.3532 0.5406 -179.867 -0.2808 178.348 -0.1783 -179.763 54.5294 -74.458 169.8089 176.7824 47.795 -67.9381 -64.911 166.1017 50.3685 -177.5785 -60.0942 63.0272 59.4649 176.9492 -59.9294 -59.3649 58.1194 -178.7592 49.3718 -72.5974 168.2544 173.6608 51.6916 -67.4566 -67.5755 170.4553 51.307 177.3845 57.1333 -63.0793 55.537 -64.7142 175.0731 -63.3906 176.3582 56.1456 64.4549 -56.436 -175.0754 -165.3288 73.7802 -44.8591 -47.6451 -168.5361 72.8246 179.3396 -0.4132 -0.5369 179.7102 -179.2021 1.9233 0.661 -178.2136 0.0928 -179.8235 179.8401 -0.0762 -0.347 -179.8631 178.5629 -0.9531 -179.994 0.223 -0.0774 -179.8604 -179.8776 -0.0949 -0.3625 179.4202 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00128 0.00221 0.00288 0.00322 0.00358 0.00458 0.00678 0.00769 0.01094 0.01539 0.01732 0.01806 0.02071 0.02408 0.02461 0.02621 0.02775 0.02875 0.02989 0.03587 0.03714 0.04317 0.04477 0.04513 0.04560 0.04631 0.04696 0.04729 0.04772 0.05038 0.05191 0.05658 0.05779 0.06608 0.06945 0.07172 0.07243 0.08020 0.10657 0.11024 0.11513 0.11535 0.11808 0.11825 0.11962 0.12511 0.12561 0.13226 0.13927 0.14222 0.14539 0.14775 0.15543 0.15839 0.16050 0.16395 0.17649 0.17985 0.18119 0.18799 0.19175 0.19361 0.20764 0.21362 0.22307 0.23403 0.24423 0.25288 0.25630 0.26901 0.27328 0.27592 0.28260 0.29662 0.31846 0.32484 0.32669 0.32810 0.32954 0.33133 0.33239 0.33450 0.33521 0.34027 0.34100 0.34206 0.34313 0.35104 0.35896 0.35981 0.36182 0.36260 0.36450 0.36974 0.37377 0.37791 0.40523 0.40950 0.41173 0.42085 0.45898 0.46103 0.46929 0.50476 0.50915 0.52544 0.58563 0.59999 Angle between quadratic step and forces= 73.53 degrees. 1 2 0.00025666 0.00000007 0.00000002 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 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 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 3.32643 2.68643 1.82006 2.66611 2.60356 2.57074 2.76023 2.55782 2.49996 2.49693 2.57339 2.94554 2.91382 2.91042 2.91482 2.92183 2.06703 2.06052 2.06594 2.07025 2.05959 2.06938 2.06470 2.06573 2.06617 2.06323 2.06783 2.03685 2.64018 2.63668 2.03947 2.62259 2.04644 2.63879 2.04288 2.63416 2.04532 2.62227 2.04538 1.89750 2.09099 2.11191 1.91346 2.25777 1.78744 1.79733 1.96578 1.92654 1.86343 1.90467 1.90010 1.90194 1.96934 1.92441 1.83400 2.03243 1.87311 1.81161 1.92048 1.84908 1.94016 1.98223 1.84634 1.92736 1.90675 1.96054 1.96323 1.85227 1.87767 1.89833 1.94461 1.95569 1.91547 1.89625 1.87531 1.87341 1.92442 1.94190 1.93792 1.89111 1.88320 1.88340 1.92038 2.13815 2.22440 2.00330 2.18222 2.09766 2.00607 2.12379 2.15330 2.09890 2.07290 2.11138 2.08445 2.12655 2.07202 2.08385 2.10258 2.09675 2.09457 2.09260 2.09599 2.08660 2.08969 2.10688 -0.79117 1.51464 -2.82653 -1.25594 2.87779 0.78354 -3.07962 0.05970 3.13862 -0.01201 2.29413 -1.91972 0.19692 -0.83646 1.23287 -2.93368 0.01110 -3.10796 -3.14050 0.02362 0.00944 -3.13927 -0.00490 3.11276 -0.00311 -3.13746 0.95172 -1.29954 2.96372 3.08543 0.83418 -1.18574 -1.13291 2.89902 0.87910 -3.09933 -1.04884 1.10003 1.03786 3.08835 -1.04597 -1.03611 1.01438 -3.11994 0.86170 -1.26706 2.93659 3.03095 0.90219 -1.17734 -1.17942 2.97501 0.89548 3.09594 0.99716 -1.10094 0.96930 -1.12948 3.05560 -1.10637 3.07803 0.97992 1.12495 -0.98499 -3.05564 -2.88553 1.28771 -0.78294 -0.83156 -2.94151 1.27103 3.13007 -0.00721 -0.00937 3.13654 -3.12767 0.03357 0.01154 -3.11041 0.00162 -3.13851 3.13880 -0.00133 -0.00606 -3.13920 3.11651 -0.01663 -3.14149 0.00389 -0.00135 -3.13916 -3.13946 -0.00166 -0.00633 3.13147 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00002 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 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 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 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 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 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00006 0.00003 -0.00000 0.00002 -0.00006 0.00005 0.00001 0.00002 -0.00000 0.00001 0.00006 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00000 -0.00002 0.00000 0.00001 0.00000 0.00003 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00002 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00006 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00006 0.00002 0.00006 0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00002 -0.00002 0.00002 0.00001 -0.00004 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00003 0.00003 -0.00003 -0.00000 0.00002 -0.00003 0.00001 0.00002 0.00003 -0.00005 0.00032 0.00031 0.00030 -0.00036 -0.00029 -0.00035 0.00050 0.00054 0.00039 -0.00003 -0.00009 -0.00014 -0.00008 0.00042 0.00037 0.00043 0.00001 -0.00014 -0.00046 -0.00060 0.00005 0.00002 0.00002 0.00017 -0.00004 -0.00002 -0.00017 -0.00012 -0.00015 -0.00017 -0.00012 -0.00015 -0.00016 -0.00011 -0.00014 -0.00018 -0.00019 -0.00016 -0.00017 -0.00018 -0.00016 -0.00018 -0.00019 -0.00017 -0.00005 -0.00004 -0.00005 -0.00005 -0.00004 -0.00006 -0.00006 -0.00005 -0.00006 -0.00007 -0.00006 -0.00007 -0.00006 -0.00005 -0.00006 -0.00007 -0.00006 -0.00006 -0.00010 -0.00006 -0.00010 -0.00011 -0.00007 -0.00011 -0.00008 -0.00004 -0.00008 0.00005 0.00005 0.00001 -0.00000 -0.00005 -0.00007 0.00000 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 3.32637 2.68647 1.82005 2.66612 2.60351 2.57079 2.76024 2.55784 2.49996 2.49694 2.57345 2.94555 2.91383 2.91041 2.91481 2.92184 2.06703 2.06052 2.06595 2.07025 2.05959 2.06939 2.06470 2.06573 2.06618 2.06324 2.06783 2.03684 2.64021 2.63669 2.03947 2.62258 2.04644 2.63880 2.04288 2.63419 2.04533 2.62227 2.04539 1.89748 2.09100 2.11193 1.91347 2.25774 1.78743 1.79731 1.96578 1.92654 1.86344 1.90467 1.90009 1.90195 1.96937 1.92436 1.83400 2.03244 1.87312 1.81162 1.92048 1.84907 1.94014 1.98217 1.84636 1.92743 1.90676 1.96050 1.96325 1.85228 1.87764 1.89835 1.94460 1.95567 1.91546 1.89625 1.87531 1.87344 1.92443 1.94190 1.93793 1.89110 1.88320 1.88340 1.92039 2.13816 2.22438 2.00332 2.18223 2.09763 2.00609 2.12379 2.15328 2.09892 2.07290 2.11136 2.08447 2.12656 2.07199 2.08388 2.10255 2.09675 2.09459 2.09256 2.09600 2.08662 2.08973 2.10683 -0.79084 1.51495 -2.82623 -1.25630 2.87750 0.78319 -3.07912 0.06024 3.13900 -0.01204 2.29405 -1.91986 0.19684 -0.83603 1.23325 -2.93324 0.01111 -3.10810 -3.14096 0.02301 0.00948 -3.13925 -0.00488 3.11293 -0.00315 -3.13747 0.95155 -1.29966 2.96357 3.08527 0.83406 -1.18590 -1.13307 2.89891 0.87896 -3.09951 -1.04903 1.09987 1.03768 3.08816 -1.04613 -1.03630 1.01418 -3.12011 0.86165 -1.26710 2.93654 3.03090 0.90215 -1.17740 -1.17947 2.97496 0.89542 3.09587 0.99710 -1.10101 0.96924 -1.12953 3.05554 -1.10644 3.07797 0.97986 1.12485 -0.98506 -3.05574 -2.88565 1.28763 -0.78305 -0.83165 -2.94155 1.27095 3.13012 -0.00717 -0.00936 3.13654 -3.12771 0.03350 0.01154 -3.11043 0.00161 -3.13852 3.13880 -0.00133 -0.00607 -3.13921 3.11652 -0.01662 -3.14148 0.00390 -0.00135 -3.13916 -3.13946 -0.00165 -0.00633 3.13147 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.000992 0.000257 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.292419e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 8 32 9 14 5 9 13 15 13 15 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 31 33 16 17 34 18 35 19 36 20 37 20 38 1.7603 1.4216 0.9631 1.4108 1.3777 1.3604 1.4606 1.3535 1.3229 1.3213 1.3618 1.5587 1.5419 1.5401 1.5425 1.5462 1.0938 1.0904 1.0932 1.0955 1.0899 1.0951 1.0926 1.0931 1.0934 1.0918 1.0942 1.0779 1.3971 1.3953 1.0792 1.3878 1.0829 1.3964 1.081 1.3939 1.0823 1.3876 1.0824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 9 5 5 9 4 13 8 8 8 10 10 11 2 2 2 7 7 9 3 3 3 4 4 8 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 6 3 3 16 5 5 6 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 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 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 19 108.7188 119.805 121.0036 109.6335 129.3605 102.4129 102.9795 112.6309 110.3828 106.7669 109.1296 108.8674 108.9733 112.8351 110.2607 105.0804 116.4495 107.3214 103.7975 110.0352 105.9442 111.1629 113.5736 105.7873 110.4297 109.2486 112.3306 112.4846 106.1274 107.5824 108.7663 111.4177 112.0526 109.7486 108.6469 107.4472 107.3387 110.2614 111.2629 111.0349 108.3523 107.8996 107.9109 110.0298 122.5068 127.4489 114.7805 125.0322 120.1872 114.9396 121.6841 123.375 120.2583 118.7682 120.9731 119.4303 121.8422 118.7181 119.3959 120.469 120.135 120.0098 119.8971 120.0914 119.5536 119.7306 120.7155 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 32 32 32 14 14 14 9 9 9 13 5 5 5 13 13 13 5 5 9 9 4 4 15 15 13 13 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 2 2 2 7 7 7 21 21 21 3 3 17 17 3 3 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 9 9 9 14 14 5 5 9 9 9 9 9 9 13 13 13 13 15 15 13 13 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 7 9 21 4 8 22 16 17 15 15 3 8 22 3 8 22 6 33 6 33 6 34 4 33 5 34 2 9 21 2 9 21 2 9 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 22 3 4 22 3 4 22 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 -45.3305 86.7826 -161.9481 -71.96 164.8853 44.8934 -176.4492 3.4205 179.8295 -0.6879 131.4443 -109.9919 11.2825 -47.9255 70.6384 -168.0872 0.636 -178.0732 -179.9376 1.3532 0.5406 -179.867 -0.2808 178.348 -0.1783 -179.763 54.5294 -74.458 169.8089 176.7824 47.795 -67.9381 -64.911 166.1017 50.3685 -177.5785 -60.0942 63.0272 59.4649 176.9492 -59.9294 -59.3649 58.1194 -178.7592 49.3718 -72.5974 168.2544 173.6608 51.6916 -67.4566 -67.5755 170.4553 51.307 177.3845 57.1333 -63.0793 55.537 -64.7142 175.0731 -63.3906 176.3582 56.1456 64.4549 -56.436 -175.0754 -165.3288 73.7802 -44.8591 -47.6451 -168.5361 72.8246 179.3396 -0.4132 -0.5369 179.7102 -179.2021 1.9233 0.661 -178.2136 0.0928 -179.8235 179.8401 -0.0762 -0.347 -179.8631 178.5629 -0.9531 -179.994 0.223 -0.0774 -179.8604 -179.8776 -0.0949 -0.3625 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 576 A 556 A 556 881 576 78 78 1717.4075338749 38 38 38 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 -0.0451452932 0.000000 8.685166 0.000000 5.909450 2.818528 0.000000 7.003615 2.911136 2.352868 0.000000 7.258518 4.089976 3.486683 1.360379 0.000000 7.828208 4.226040 4.176704 2.191595 2.263589 0.000000 9.329840 2.484027 3.789070 3.267165 3.761895 4.953461 0.000000 8.161995 1.421600 2.362110 2.516049 3.496371 4.394450 1.558711 0.000000 6.797084 2.435957 1.410843 1.460648 2.455837 3.617542 2.639525 1.546164 0.000000 9.992199 2.981304 4.590006 3.243970 3.435821 4.305280 1.541929 2.580071 3.309940 0.000000 9.074266 3.818837 4.198397 3.755531 3.865230 5.620938 1.540127 2.544365 3.010807 2.511172 0.000000 10.480083 2.964239 4.793738 4.673931 5.283783 6.256181 1.542459 2.489158 3.913508 2.508974 2.509165 0.000000 7.362014 3.059147 2.974316 1.353541 2.218126 1.321320 4.129408 3.278491 2.544257 3.830209 4.919189 5.365935 0.000000 4.536309 4.174128 1.377745 3.005957 3.834036 4.568455 4.970370 3.663805 2.412670 5.712438 5.095969 6.064461 3.582985 0.000000 7.730433 4.663362 4.338608 2.091519 1.322922 1.361778 4.700556 4.420767 3.495417 4.033105 5.021600 6.150430 2.099667 4.624009 0.000000 4.021580 4.945074 2.337465 4.268637 5.178317 5.602725 6.081784 4.656387 3.647968 6.913506 6.285457 6.992176 4.593833 1.397125 5.847808 0.000000 4.031243 5.076305 2.460066 3.110977 3.432355 4.500141 5.398882 4.368151 2.881963 5.971516 5.229095 6.685662 3.845670 1.395269 4.225308 2.420561 0.000000 2.731689 6.307423 3.626335 5.297400 6.003820 6.431098 7.325042 5.961886 4.822180 8.121752 7.372587 8.296365 5.599490 2.414967 6.599326 1.387817 2.798054 0.000000 2.728883 6.415225 3.707505 4.422370 4.588493 5.502118 6.773738 5.743639 4.275378 7.342579 6.499787 8.044679 5.008477 2.410675 5.221036 2.783962 1.396387 2.417559 0.000000 1.760268 6.930720 4.149778 5.351133 5.749535 6.380268 7.613805 6.410205 5.064099 8.299163 7.455468 8.752158 5.767023 2.776041 6.322687 2.401708 2.411163 1.393938 1.387643 0.000000 8.058060 2.006622 2.417272 3.380221 4.373192 5.356587 2.154361 1.093825 2.096131 3.490027 2.811118 2.594235 4.167406 3.658709 5.383633 4.442836 4.523877 5.752428 5.818235 6.328194 0.000000 6.627375 3.374890 2.071273 2.046717 2.470388 4.200306 2.799979 2.180944 1.090383 3.568012 2.568194 4.141598 3.344687 2.633904 3.728685 3.947150 2.690054 4.948906 4.021078 4.968440 2.513403 0.000000 10.888748 3.975178 5.596135 4.235936 4.204855 5.181867 2.164297 3.516095 4.281093 1.093247 2.729536 2.725036 4.852251 6.687116 4.768957 7.913021 6.859406 9.100390 8.207030 9.220783 4.295202 4.366289 0.000000 10.421981 2.706522 4.845712 3.536334 3.942364 4.224527 2.204851 2.861141 3.738618 1.095528 3.486384 2.762544 3.745419 6.051446 4.277051 7.149196 6.463482 8.410573 7.842273 8.705830 3.791433 4.255063 1.749497 0.000000 9.426836 3.364818 4.420579 2.623382 2.495576 3.506138 2.202450 2.883701 3.073293 1.089888 2.780562 3.481812 3.252806 5.365341 3.032465 6.651994 5.414158 7.761304 6.736671 7.788751 3.892661 3.248941 1.761506 1.776592 0.000000 8.681354 4.083532 4.037323 4.197032 4.457855 6.251451 2.191551 2.720124 3.128033 3.477509 1.095067 2.827259 5.409610 4.843905 5.702595 5.905634 5.060746 6.953514 6.255038 7.095340 2.557373 2.569393 3.764844 4.353472 3.766094 0.000000 8.528190 4.193507 4.107285 3.298252 3.087055 5.084908 2.197576 2.914016 2.827585 2.710894 1.092593 3.475349 4.552319 4.797201 4.286803 6.096764 4.659601 7.070208 5.880376 6.968066 3.363649 2.164965 2.992209 3.755324 2.531481 1.777085 0.000000 10.075913 4.632859 5.285994 4.701935 4.655566 6.400582 2.169026 3.485841 4.081429 2.804054 1.093138 2.668840 5.812157 6.183293 5.729530 7.370164 6.260133 8.443212 7.498500 8.490128 3.725145 3.629467 2.575787 3.790450 3.201895 1.764070 1.760850 0.000000 11.363401 3.945477 5.777352 5.402583 5.807729 6.860486 2.177776 3.458093 4.773978 2.709668 2.774955 1.093371 6.115109 7.007832 6.636921 8.000349 7.509105 9.277926 8.863191 9.653691 3.631640 4.871055 2.467615 3.032276 3.725199 3.237685 3.732637 2.484263 0.000000 10.814256 2.612359 4.956218 4.865890 5.637628 6.218446 2.189223 2.705053 4.228644 2.799122 3.473302 1.091816 5.297014 6.306211 6.340074 7.129436 7.070799 8.486786 8.442748 9.061692 2.870349 4.700102 3.139097 2.607906 3.808493 3.804734 4.341612 3.707011 1.771795 0.000000 10.300677 3.376422 4.791792 5.153087 5.836555 6.942439 2.188197 2.752797 4.124001 3.473478 2.727807 1.094248 5.939242 6.002339 6.824266 6.804637 6.700334 8.082428 7.998928 8.604034 2.398765 4.251532 3.712267 3.796634 4.345532 2.603635 3.779227 2.934457 1.768694 1.767563 0.000000 9.184715 0.963133 3.442120 2.836391 3.864689 3.748978 2.551137 1.956370 2.814745 2.506324 3.981154 3.126068 2.774905 4.729592 4.236524 5.601931 5.471462 6.923473 6.823531 7.444177 2.800156 3.726985 3.502937 1.983703 2.850736 4.477358 4.261616 4.690197 3.937322 2.700565 3.800738 0.000000 7.474824 2.733239 2.900235 2.135857 3.241519 2.153978 4.431592 3.343558 2.867696 4.293185 5.415902 5.450980 1.077854 3.618341 3.158056 4.364961 4.217357 5.452548 5.339085 5.863556 4.097633 3.851245 5.359712 4.009145 3.947980 5.800826 5.226890 6.337698 6.300137 5.202968 5.957034 2.564512 0.000000 8.228791 5.682429 5.357591 3.132227 2.101118 2.153185 5.489944 5.393591 4.480979 4.672220 5.663904 6.942870 3.140636 5.532636 1.079242 6.756290 4.945117 7.390512 5.786515 6.958730 6.362392 4.564937 5.234641 4.959536 3.607329 6.404788 4.830995 6.249078 7.312675 7.180815 7.658831 5.195582 4.171032 0.000000 4.886890 4.682736 2.513948 4.658860 5.747724 5.984768 6.118153 4.610294 3.923159 7.019973 6.507573 6.826960 4.854382 2.140326 6.392960 1.082930 3.392514 2.155382 3.866708 3.392014 4.271150 4.400625 8.036668 7.136240 6.905770 6.096238 6.488470 7.578802 7.884809 6.837109 6.582139 5.423815 4.405136 7.371281 0.000000 4.866343 4.980138 2.764668 2.615065 2.573024 4.030255 4.916740 4.143661 2.622530 5.328507 4.625756 6.323054 3.551127 2.169561 3.474241 3.411409 1.081047 3.878631 2.137580 3.381094 4.481964 2.217258 6.141035 5.918963 4.661386 4.620086 3.898850 5.596748 7.039612 6.789580 6.453607 5.235074 4.173508 4.110051 4.298039 0.000000 2.867985 7.033468 4.486568 6.276921 7.045990 7.330781 8.209672 6.794752 5.768065 9.052295 8.309944 9.080054 6.479895 3.398697 7.596078 2.149610 3.880375 1.082338 3.396255 2.151601 6.498866 5.949333 10.045695 9.284796 8.743258 7.835803 8.072328 9.378802 10.092282 9.210756 8.804237 7.691592 6.211752 8.395684 2.493958 4.960865 0.000000 2.865129 7.202462 4.601743 4.928198 4.798939 5.832685 7.321718 6.451974 4.943433 7.781377 6.898782 8.669045 5.551819 3.392618 5.362773 3.866301 2.151306 3.396972 1.082368 2.145498 6.602150 4.542668 8.571651 8.353990 7.076022 6.712813 6.151583 7.827396 9.408077 9.138010 8.668677 7.529048 6.030192 5.740257 4.949056 2.455400 4.287593 0.000000 C14H18ClN3O2 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6005713 0.1567012 0.1424391 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= 556 RedAO= T EigKep= 1.07D-06 NBF= 556 NBsUse= 555 1.00D-06 EigRej= 5.13D-07 NBFU= 555 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= 572 572 572 572 572 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.51005512930 -1319.51005513 1 1.314845098103e+03 -6.529186757276e+03 2.177469215461e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774194403 LenY= 3773862051 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11759 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 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= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 80.57% of shell-pairs survive, threshold= 0.20 IRatSp=81. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 3.72D-14 1.00D-09 XBig12= 2.07D+02 7.57D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 3.72D-14 1.00D-09 XBig12= 5.53D+01 1.82D+00. 114 vectors produced by pass 2 Test12= 3.72D-14 1.00D-09 XBig12= 5.05D-01 5.06D-02. 114 vectors produced by pass 3 Test12= 3.72D-14 1.00D-09 XBig12= 2.02D-03 3.01D-03. 114 vectors produced by pass 4 Test12= 3.72D-14 1.00D-09 XBig12= 4.32D-06 1.90D-04. 98 vectors produced by pass 5 Test12= 3.72D-14 1.00D-09 XBig12= 6.32D-09 8.17D-06. 41 vectors produced by pass 6 Test12= 3.72D-14 1.00D-09 XBig12= 9.61D-12 2.69D-07. 3 vectors produced by pass 7 Test12= 3.72D-14 1.00D-09 XBig12= 1.33D-14 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 712 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.376 0.042 183.923 -1.737 -12.854 171.978 321.954 -2.402 282.454 -6.156 -33.251 294.393 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT70758.800S Tue Aug 31 12:15:30 2021 -1.16458531e+00 -6.51079030e-01 -5.27267240e-01 2.51375899e+02 4.21164031e-02 1.83923381e+02 -1.73704966e+00 -1.28538378e+01 1.71978463e+02 -2.5449 -0.0010 0.0005 0.0022 2.1435 6.4348 20.9251 24.0777 49.5243 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.9142 24.0428 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-0.000001400 -0.000002519 0.000001516 0.000001706 0.000001312 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 31-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C14H18ClN3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triadimenol_RR/gas/CONF7/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction triadimenol_RR CONF7 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1717.4075338749 38 38 38 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 -0.0451452932 0.000000 8.685166 0.000000 5.909450 2.818528 0.000000 7.003615 2.911136 2.352868 0.000000 7.258518 4.089976 3.486683 1.360379 0.000000 7.828208 4.226040 4.176704 2.191595 2.263589 0.000000 9.329840 2.484027 3.789070 3.267165 3.761895 4.953461 0.000000 8.161995 1.421600 2.362110 2.516049 3.496371 4.394450 1.558711 0.000000 6.797084 2.435957 1.410843 1.460648 2.455837 3.617542 2.639525 1.546164 0.000000 9.992199 2.981304 4.590006 3.243970 3.435821 4.305280 1.541929 2.580071 3.309940 0.000000 9.074266 3.818837 4.198397 3.755531 3.865230 5.620938 1.540127 2.544365 3.010807 2.511172 0.000000 10.480083 2.964239 4.793738 4.673931 5.283783 6.256181 1.542459 2.489158 3.913508 2.508974 2.509165 0.000000 7.362014 3.059147 2.974316 1.353541 2.218126 1.321320 4.129408 3.278491 2.544257 3.830209 4.919189 5.365935 0.000000 4.536309 4.174128 1.377745 3.005957 3.834036 4.568455 4.970370 3.663805 2.412670 5.712438 5.095969 6.064461 3.582985 0.000000 7.730433 4.663362 4.338608 2.091519 1.322922 1.361778 4.700556 4.420767 3.495417 4.033105 5.021600 6.150430 2.099667 4.624009 0.000000 4.021580 4.945074 2.337465 4.268637 5.178317 5.602725 6.081784 4.656387 3.647968 6.913506 6.285457 6.992176 4.593833 1.397125 5.847808 0.000000 4.031243 5.076305 2.460066 3.110977 3.432355 4.500141 5.398882 4.368151 2.881963 5.971516 5.229095 6.685662 3.845670 1.395269 4.225308 2.420561 0.000000 2.731689 6.307423 3.626335 5.297400 6.003820 6.431098 7.325042 5.961886 4.822180 8.121752 7.372587 8.296365 5.599490 2.414967 6.599326 1.387817 2.798054 0.000000 2.728883 6.415225 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3.738618 1.095528 3.486384 2.762544 3.745419 6.051446 4.277051 7.149196 6.463482 8.410573 7.842273 8.705830 3.791433 4.255063 1.749497 0.000000 9.426836 3.364818 4.420579 2.623382 2.495576 3.506138 2.202450 2.883701 3.073293 1.089888 2.780562 3.481812 3.252806 5.365341 3.032465 6.651994 5.414158 7.761304 6.736671 7.788751 3.892661 3.248941 1.761506 1.776592 0.000000 8.681354 4.083532 4.037323 4.197032 4.457855 6.251451 2.191551 2.720124 3.128033 3.477509 1.095067 2.827259 5.409610 4.843905 5.702595 5.905634 5.060746 6.953514 6.255038 7.095340 2.557373 2.569393 3.764844 4.353472 3.766094 0.000000 8.528190 4.193507 4.107285 3.298252 3.087055 5.084908 2.197576 2.914016 2.827585 2.710894 1.092593 3.475349 4.552319 4.797201 4.286803 6.096764 4.659601 7.070208 5.880376 6.968066 3.363649 2.164965 2.992209 3.755324 2.531481 1.777085 0.000000 10.075913 4.632859 5.285994 4.701935 4.655566 6.400582 2.169026 3.485841 4.081429 2.804054 1.093138 2.668840 5.812157 6.183293 5.729530 7.370164 6.260133 8.443212 7.498500 8.490128 3.725145 3.629467 2.575787 3.790450 3.201895 1.764070 1.760850 0.000000 11.363401 3.945477 5.777352 5.402583 5.807729 6.860486 2.177776 3.458093 4.773978 2.709668 2.774955 1.093371 6.115109 7.007832 6.636921 8.000349 7.509105 9.277926 8.863191 9.653691 3.631640 4.871055 2.467615 3.032276 3.725199 3.237685 3.732637 2.484263 0.000000 10.814256 2.612359 4.956218 4.865890 5.637628 6.218446 2.189223 2.705053 4.228644 2.799122 3.473302 1.091816 5.297014 6.306211 6.340074 7.129436 7.070799 8.486786 8.442748 9.061692 2.870349 4.700102 3.139097 2.607906 3.808493 3.804734 4.341612 3.707011 1.771795 0.000000 10.300677 3.376422 4.791792 5.153087 5.836555 6.942439 2.188197 2.752797 4.124001 3.473478 2.727807 1.094248 5.939242 6.002339 6.824266 6.804637 6.700334 8.082428 7.998928 8.604034 2.398765 4.251532 3.712267 3.796634 4.345532 2.603635 3.779227 2.934457 1.768694 1.767563 0.000000 9.184715 0.963133 3.442120 2.836391 3.864689 3.748978 2.551137 1.956370 2.814745 2.506324 3.981154 3.126068 2.774905 4.729592 4.236524 5.601931 5.471462 6.923473 6.823531 7.444177 2.800156 3.726985 3.502937 1.983703 2.850736 4.477358 4.261616 4.690197 3.937322 2.700565 3.800738 0.000000 7.474824 2.733239 2.900235 2.135857 3.241519 2.153978 4.431592 3.343558 2.867696 4.293185 5.415902 5.450980 1.077854 3.618341 3.158056 4.364961 4.217357 5.452548 5.339085 5.863556 4.097633 3.851245 5.359712 4.009145 3.947980 5.800826 5.226890 6.337698 6.300137 5.202968 5.957034 2.564512 0.000000 8.228791 5.682429 5.357591 3.132227 2.101118 2.153185 5.489944 5.393591 4.480979 4.672220 5.663904 6.942870 3.140636 5.532636 1.079242 6.756290 4.945117 7.390512 5.786515 6.958730 6.362392 4.564937 5.234641 4.959536 3.607329 6.404788 4.830995 6.249078 7.312675 7.180815 7.658831 5.195582 4.171032 0.000000 4.886890 4.682736 2.513948 4.658860 5.747724 5.984768 6.118153 4.610294 3.923159 7.019973 6.507573 6.826960 4.854382 2.140326 6.392960 1.082930 3.392514 2.155382 3.866708 3.392014 4.271150 4.400625 8.036668 7.136240 6.905770 6.096238 6.488470 7.578802 7.884809 6.837109 6.582139 5.423815 4.405136 7.371281 0.000000 4.866343 4.980138 2.764668 2.615065 2.573024 4.030255 4.916740 4.143661 2.622530 5.328507 4.625756 6.323054 3.551127 2.169561 3.474241 3.411409 1.081047 3.878631 2.137580 3.381094 4.481964 2.217258 6.141035 5.918963 4.661386 4.620086 3.898850 5.596748 7.039612 6.789580 6.453607 5.235074 4.173508 4.110051 4.298039 0.000000 2.867985 7.033468 4.486568 6.276921 7.045990 7.330781 8.209672 6.794752 5.768065 9.052295 8.309944 9.080054 6.479895 3.398697 7.596078 2.149610 3.880375 1.082338 3.396255 2.151601 6.498866 5.949333 10.045695 9.284796 8.743258 7.835803 8.072328 9.378802 10.092282 9.210756 8.804237 7.691592 6.211752 8.395684 2.493958 4.960865 0.000000 2.865129 7.202462 4.601743 4.928198 4.798939 5.832685 7.321718 6.451974 4.943433 7.781377 6.898782 8.669045 5.551819 3.392618 5.362773 3.866301 2.151306 3.396972 1.082368 2.145498 6.602150 4.542668 8.571651 8.353990 7.076022 6.712813 6.151583 7.827396 9.408077 9.138010 8.668677 7.529048 6.030192 5.740257 4.949056 2.455400 4.287593 0.000000 C14H18ClN3O2 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6005713 0.1567012 0.1424391 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= 556 RedAO= T EigKep= 1.07D-06 NBF= 556 NBsUse= 555 1.00D-06 EigRej= 5.13D-07 NBFU= 555 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= 572 572 572 572 572 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.51005512927 -1319.51005513 1 1.314845097611e+03 -6.529186756530e+03 2.177469215208e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774194403 LenY= 3773862051 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. PT526.900S Tue Aug 31 12:16:05 2021 GINC-BELVIS23 PAULAPLA 31-Aug-2021 0 Wavefunction triadimenol_RR CONF7 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1319.5100551 RMSD=7.895e-09 Dipole=1.1601821,-0.6023849,0.5910018 Quadrupole=0.0444896,-1.2399025,1.1954129,-0.0037233,4.0305356,3.2930485 PG=C01 [X(C14H18Cl1N3O2)] 0 -5.7184180813 -0.2044343839 0.4712052465 0 2.6803796183 -0.9874723919 -1.5974077972 0 0.0352348356 -0.9901576882 -0.6241122002 0 1.1438568031 1.036414037 -0.1769519498 0 1.2002502639 1.9631181343 0.8173664379 0 1.2383600216 2.9661430026 -1.2115063433 0 3.5782895237 -0.9501235752 0.7183535738 0 2.3566033662 -1.167547711 -0.2249328062 0 1.067432809 -0.390099004 0.1275365615 0 4.2542061125 0.4196509791 0.5076453093 0 3.1482113387 -1.0794259845 2.1915487665 0 4.5951780463 -2.0634106817 0.3932247956 0 1.1595686816 1.6578884146 -1.3792811787 0 -1.2807731449 -0.7357157388 -0.3054210446 0 1.2625579386 3.0998306542 0.1434779925 0 -2.2148706494 -1.4434552289 -1.0660284278 0 -1.7082494043 0.1451185612 0.6886459896 0 -3.5732714079 -1.2838363321 -0.8308558582 0 -3.0755572455 0.3017434538 0.9249375301 0 -3.996454854 -0.4099402923 0.1692871344 0 2.0604958552 -2.2169110376 -0.1376967316 0 0.8643503904 -0.4547221827 1.1968895166 0 5.1257073922 0.4961627431 1.1632519881 0 4.6297580279 0.5457771135 -0.5137433706 0 3.5912464174 1.252153067 0.7427623516 0 2.5647044634 -1.990778906 2.3592608479 0 2.5590735242 -0.2213301881 2.5237341566 0 4.0329821321 -1.13438652 2.8311661028 0 5.4999485404 -1.9370260134 0.9939560911 0 4.8775087596 -2.04613695 -0.6613142013 0 4.1799795912 -3.051396013 0.6142981425 0 3.2088945922 -0.187406072 -1.6879105633 0 1.0920213339 1.1194492914 -2.3105646704 0 1.3208464963 4.0536801711 0.645013023 0 -1.8577720717 -2.1174552993 -1.8347554481 0 -1.0099841338 0.7273198362 1.2735642992 0 -4.2997816641 -1.832551723 -1.4161325911 0 -3.4156169543 0.9846769062 1.692714878 Gaussian 16 31-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C14H18ClN3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triadimenol_RR/gas/CONF7/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum triadimenol_RR CONF7 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 556 A 556 881 576 78 78 1717.4075338749 38 38 38 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 -0.0451452932 0.000000 8.685166 0.000000 5.909450 2.818528 0.000000 7.003615 2.911136 2.352868 0.000000 7.258518 4.089976 3.486683 1.360379 0.000000 7.828208 4.226040 4.176704 2.191595 2.263589 0.000000 9.329840 2.484027 3.789070 3.267165 3.761895 4.953461 0.000000 8.161995 1.421600 2.362110 2.516049 3.496371 4.394450 1.558711 0.000000 6.797084 2.435957 1.410843 1.460648 2.455837 3.617542 2.639525 1.546164 0.000000 9.992199 2.981304 4.590006 3.243970 3.435821 4.305280 1.541929 2.580071 3.309940 0.000000 9.074266 3.818837 4.198397 3.755531 3.865230 5.620938 1.540127 2.544365 3.010807 2.511172 0.000000 10.480083 2.964239 4.793738 4.673931 5.283783 6.256181 1.542459 2.489158 3.913508 2.508974 2.509165 0.000000 7.362014 3.059147 2.974316 1.353541 2.218126 1.321320 4.129408 3.278491 2.544257 3.830209 4.919189 5.365935 0.000000 4.536309 4.174128 1.377745 3.005957 3.834036 4.568455 4.970370 3.663805 2.412670 5.712438 5.095969 6.064461 3.582985 0.000000 7.730433 4.663362 4.338608 2.091519 1.322922 1.361778 4.700556 4.420767 3.495417 4.033105 5.021600 6.150430 2.099667 4.624009 0.000000 4.021580 4.945074 2.337465 4.268637 5.178317 5.602725 6.081784 4.656387 3.647968 6.913506 6.285457 6.992176 4.593833 1.397125 5.847808 0.000000 4.031243 5.076305 2.460066 3.110977 3.432355 4.500141 5.398882 4.368151 2.881963 5.971516 5.229095 6.685662 3.845670 1.395269 4.225308 2.420561 0.000000 2.731689 6.307423 3.626335 5.297400 6.003820 6.431098 7.325042 5.961886 4.822180 8.121752 7.372587 8.296365 5.599490 2.414967 6.599326 1.387817 2.798054 0.000000 2.728883 6.415225 3.707505 4.422370 4.588493 5.502118 6.773738 5.743639 4.275378 7.342579 6.499787 8.044679 5.008477 2.410675 5.221036 2.783962 1.396387 2.417559 0.000000 1.760268 6.930720 4.149778 5.351133 5.749535 6.380268 7.613805 6.410205 5.064099 8.299163 7.455468 8.752158 5.767023 2.776041 6.322687 2.401708 2.411163 1.393938 1.387643 0.000000 8.058060 2.006622 2.417272 3.380221 4.373192 5.356587 2.154361 1.093825 2.096131 3.490027 2.811118 2.594235 4.167406 3.658709 5.383633 4.442836 4.523877 5.752428 5.818235 6.328194 0.000000 6.627375 3.374890 2.071273 2.046717 2.470388 4.200306 2.799979 2.180944 1.090383 3.568012 2.568194 4.141598 3.344687 2.633904 3.728685 3.947150 2.690054 4.948906 4.021078 4.968440 2.513403 0.000000 10.888748 3.975178 5.596135 4.235936 4.204855 5.181867 2.164297 3.516095 4.281093 1.093247 2.729536 2.725036 4.852251 6.687116 4.768957 7.913021 6.859406 9.100390 8.207030 9.220783 4.295202 4.366289 0.000000 10.421981 2.706522 4.845712 3.536334 3.942364 4.224527 2.204851 2.861141 3.738618 1.095528 3.486384 2.762544 3.745419 6.051446 4.277051 7.149196 6.463482 8.410573 7.842273 8.705830 3.791433 4.255063 1.749497 0.000000 9.426836 3.364818 4.420579 2.623382 2.495576 3.506138 2.202450 2.883701 3.073293 1.089888 2.780562 3.481812 3.252806 5.365341 3.032465 6.651994 5.414158 7.761304 6.736671 7.788751 3.892661 3.248941 1.761506 1.776592 0.000000 8.681354 4.083532 4.037323 4.197032 4.457855 6.251451 2.191551 2.720124 3.128033 3.477509 1.095067 2.827259 5.409610 4.843905 5.702595 5.905634 5.060746 6.953514 6.255038 7.095340 2.557373 2.569393 3.764844 4.353472 3.766094 0.000000 8.528190 4.193507 4.107285 3.298252 3.087055 5.084908 2.197576 2.914016 2.827585 2.710894 1.092593 3.475349 4.552319 4.797201 4.286803 6.096764 4.659601 7.070208 5.880376 6.968066 3.363649 2.164965 2.992209 3.755324 2.531481 1.777085 0.000000 10.075913 4.632859 5.285994 4.701935 4.655566 6.400582 2.169026 3.485841 4.081429 2.804054 1.093138 2.668840 5.812157 6.183293 5.729530 7.370164 6.260133 8.443212 7.498500 8.490128 3.725145 3.629467 2.575787 3.790450 3.201895 1.764070 1.760850 0.000000 11.363401 3.945477 5.777352 5.402583 5.807729 6.860486 2.177776 3.458093 4.773978 2.709668 2.774955 1.093371 6.115109 7.007832 6.636921 8.000349 7.509105 9.277926 8.863191 9.653691 3.631640 4.871055 2.467615 3.032276 3.725199 3.237685 3.732637 2.484263 0.000000 10.814256 2.612359 4.956218 4.865890 5.637628 6.218446 2.189223 2.705053 4.228644 2.799122 3.473302 1.091816 5.297014 6.306211 6.340074 7.129436 7.070799 8.486786 8.442748 9.061692 2.870349 4.700102 3.139097 2.607906 3.808493 3.804734 4.341612 3.707011 1.771795 0.000000 10.300677 3.376422 4.791792 5.153087 5.836555 6.942439 2.188197 2.752797 4.124001 3.473478 2.727807 1.094248 5.939242 6.002339 6.824266 6.804637 6.700334 8.082428 7.998928 8.604034 2.398765 4.251532 3.712267 3.796634 4.345532 2.603635 3.779227 2.934457 1.768694 1.767563 0.000000 9.184715 0.963133 3.442120 2.836391 3.864689 3.748978 2.551137 1.956370 2.814745 2.506324 3.981154 3.126068 2.774905 4.729592 4.236524 5.601931 5.471462 6.923473 6.823531 7.444177 2.800156 3.726985 3.502937 1.983703 2.850736 4.477358 4.261616 4.690197 3.937322 2.700565 3.800738 0.000000 7.474824 2.733239 2.900235 2.135857 3.241519 2.153978 4.431592 3.343558 2.867696 4.293185 5.415902 5.450980 1.077854 3.618341 3.158056 4.364961 4.217357 5.452548 5.339085 5.863556 4.097633 3.851245 5.359712 4.009145 3.947980 5.800826 5.226890 6.337698 6.300137 5.202968 5.957034 2.564512 0.000000 8.228791 5.682429 5.357591 3.132227 2.101118 2.153185 5.489944 5.393591 4.480979 4.672220 5.663904 6.942870 3.140636 5.532636 1.079242 6.756290 4.945117 7.390512 5.786515 6.958730 6.362392 4.564937 5.234641 4.959536 3.607329 6.404788 4.830995 6.249078 7.312675 7.180815 7.658831 5.195582 4.171032 0.000000 4.886890 4.682736 2.513948 4.658860 5.747724 5.984768 6.118153 4.610294 3.923159 7.019973 6.507573 6.826960 4.854382 2.140326 6.392960 1.082930 3.392514 2.155382 3.866708 3.392014 4.271150 4.400625 8.036668 7.136240 6.905770 6.096238 6.488470 7.578802 7.884809 6.837109 6.582139 5.423815 4.405136 7.371281 0.000000 4.866343 4.980138 2.764668 2.615065 2.573024 4.030255 4.916740 4.143661 2.622530 5.328507 4.625756 6.323054 3.551127 2.169561 3.474241 3.411409 1.081047 3.878631 2.137580 3.381094 4.481964 2.217258 6.141035 5.918963 4.661386 4.620086 3.898850 5.596748 7.039612 6.789580 6.453607 5.235074 4.173508 4.110051 4.298039 0.000000 2.867985 7.033468 4.486568 6.276921 7.045990 7.330781 8.209672 6.794752 5.768065 9.052295 8.309944 9.080054 6.479895 3.398697 7.596078 2.149610 3.880375 1.082338 3.396255 2.151601 6.498866 5.949333 10.045695 9.284796 8.743258 7.835803 8.072328 9.378802 10.092282 9.210756 8.804237 7.691592 6.211752 8.395684 2.493958 4.960865 0.000000 2.865129 7.202462 4.601743 4.928198 4.798939 5.832685 7.321718 6.451974 4.943433 7.781377 6.898782 8.669045 5.551819 3.392618 5.362773 3.866301 2.151306 3.396972 1.082368 2.145498 6.602150 4.542668 8.571651 8.353990 7.076022 6.712813 6.151583 7.827396 9.408077 9.138010 8.668677 7.529048 6.030192 5.740257 4.949056 2.455400 4.287593 0.000000 C14H18ClN3O2 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6005713 0.1567012 0.1424391 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= 556 RedAO= T EigKep= 1.07D-06 NBF= 556 NBsUse= 555 1.00D-06 EigRej= 5.13D-07 NBFU= 555 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= 572 572 572 572 572 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.51005512927 -1319.51005513 1 1.314845097611e+03 -6.529186756530e+03 2.177469215208e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774194403 LenY= 3773862051 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 4.8536 255.45 0.0236 0.000 77 81 0.25591 78 79 0.65098 -1319.33168912 2 Singlet-A 5.1514 240.68 0.0024 0.000 78 80 0.69366 3 Singlet-A 5.5479 223.48 0.2052 0.000 77 79 -0.25116 78 81 0.63975 4 Singlet-A 5.6749 218.48 0.0023 0.000 78 82 0.46207 78 83 0.45277 78 84 0.18927 78 85 0.15924 5 Singlet-A 5.8897 210.51 0.0018 0.000 78 82 0.47836 78 83 -0.24451 78 84 -0.26359 78 85 -0.33750 78 87 0.12027 6 Singlet-A 5.9565 208.15 0.0056 0.000 74 79 -0.14814 74 80 0.46711 75 79 -0.14679 75 80 0.42853 76 80 -0.13883 7 Singlet-A 6.0669 204.36 0.0022 0.000 78 82 -0.20046 78 83 0.45534 78 84 -0.24126 78 85 -0.42304 8 Singlet-A 6.1909 200.27 0.0238 0.000 74 80 -0.10604 77 79 -0.24893 77 80 0.61935 9 Singlet-A 6.2150 199.49 0.0068 0.000 77 80 -0.12627 78 84 0.53714 78 85 -0.38229 78 88 -0.14230 10 Singlet-A 6.2674 197.83 0.0225 0.000 76 79 0.66360 77 79 -0.13146 77 80 -0.14566 PT28124.400S Tue Aug 31 12:45:33 2021 GINC-BELVIS23 PAULAPLA 31-Aug-2021 0 Electronic spectrum triadimenol_RR CONF7 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1319.5100551 RMSD=6.209e-09 PG=C01 [X(C14H18Cl1N3O2)] 0 -5.7184180813 -0.2044343839 0.4712052465 0 2.6803796183 -0.9874723919 -1.5974077972 0 0.0352348356 -0.9901576882 -0.6241122002 0 1.1438568031 1.036414037 -0.1769519498 0 1.2002502639 1.9631181343 0.8173664379 0 1.2383600216 2.9661430026 -1.2115063433 0 3.5782895237 -0.9501235752 0.7183535738 0 2.3566033662 -1.167547711 -0.2249328062 0 1.067432809 -0.390099004 0.1275365615 0 4.2542061125 0.4196509791 0.5076453093 0 3.1482113387 -1.0794259845 2.1915487665 0 4.5951780463 -2.0634106817 0.3932247956 0 1.1595686816 1.6578884146 -1.3792811787 0 -1.2807731449 -0.7357157388 -0.3054210446 0 1.2625579386 3.0998306542 0.1434779925 0 -2.2148706494 -1.4434552289 -1.0660284278 0 -1.7082494043 0.1451185612 0.6886459896 0 -3.5732714079 -1.2838363321 -0.8308558582 0 -3.0755572455 0.3017434538 0.9249375301 0 -3.996454854 -0.4099402923 0.1692871344 0 2.0604958552 -2.2169110376 -0.1376967316 0 0.8643503904 -0.4547221827 1.1968895166 0 5.1257073922 0.4961627431 1.1632519881 0 4.6297580279 0.5457771135 -0.5137433706 0 3.5912464174 1.252153067 0.7427623516 0 2.5647044634 -1.990778906 2.3592608479 0 2.5590735242 -0.2213301881 2.5237341566 0 4.0329821321 -1.13438652 2.8311661028 0 5.4999485404 -1.9370260134 0.9939560911 0 4.8775087596 -2.04613695 -0.6613142013 0 4.1799795912 -3.051396013 0.6142981425 0 3.2088945922 -0.187406072 -1.6879105633 0 1.0920213339 1.1194492914 -2.3105646704 0 1.3208464963 4.0536801711 0.645013023 0 -1.8577720717 -2.1174552993 -1.8347554481 0 -1.0099841338 0.7273198362 1.2735642992 0 -4.2997816641 -1.832551723 -1.4161325911 0 -3.4156169543 0.9846769062 1.692714878 Gaussian 16 31-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C14H18ClN3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triadimenol_RR/gas/CONF7/opt- #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point triadimenol_RR CONF7 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1070 A 950 A 950 1375 1070 78 78 1717.4075338749 38 38 38 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 -0.0451452932 0.000000 8.685166 0.000000 5.909450 2.818528 0.000000 7.003615 2.911136 2.352868 0.000000 7.258518 4.089976 3.486683 1.360379 0.000000 7.828208 4.226040 4.176704 2.191595 2.263589 0.000000 9.329840 2.484027 3.789070 3.267165 3.761895 4.953461 0.000000 8.161995 1.421600 2.362110 2.516049 3.496371 4.394450 1.558711 0.000000 6.797084 2.435957 1.410843 1.460648 2.455837 3.617542 2.639525 1.546164 0.000000 9.992199 2.981304 4.590006 3.243970 3.435821 4.305280 1.541929 2.580071 3.309940 0.000000 9.074266 3.818837 4.198397 3.755531 3.865230 5.620938 1.540127 2.544365 3.010807 2.511172 0.000000 10.480083 2.964239 4.793738 4.673931 5.283783 6.256181 1.542459 2.489158 3.913508 2.508974 2.509165 0.000000 7.362014 3.059147 2.974316 1.353541 2.218126 1.321320 4.129408 3.278491 2.544257 3.830209 4.919189 5.365935 0.000000 4.536309 4.174128 1.377745 3.005957 3.834036 4.568455 4.970370 3.663805 2.412670 5.712438 5.095969 6.064461 3.582985 0.000000 7.730433 4.663362 4.338608 2.091519 1.322922 1.361778 4.700556 4.420767 3.495417 4.033105 5.021600 6.150430 2.099667 4.624009 0.000000 4.021580 4.945074 2.337465 4.268637 5.178317 5.602725 6.081784 4.656387 3.647968 6.913506 6.285457 6.992176 4.593833 1.397125 5.847808 0.000000 4.031243 5.076305 2.460066 3.110977 3.432355 4.500141 5.398882 4.368151 2.881963 5.971516 5.229095 6.685662 3.845670 1.395269 4.225308 2.420561 0.000000 2.731689 6.307423 3.626335 5.297400 6.003820 6.431098 7.325042 5.961886 4.822180 8.121752 7.372587 8.296365 5.599490 2.414967 6.599326 1.387817 2.798054 0.000000 2.728883 6.415225 3.707505 4.422370 4.588493 5.502118 6.773738 5.743639 4.275378 7.342579 6.499787 8.044679 5.008477 2.410675 5.221036 2.783962 1.396387 2.417559 0.000000 1.760268 6.930720 4.149778 5.351133 5.749535 6.380268 7.613805 6.410205 5.064099 8.299163 7.455468 8.752158 5.767023 2.776041 6.322687 2.401708 2.411163 1.393938 1.387643 0.000000 8.058060 2.006622 2.417272 3.380221 4.373192 5.356587 2.154361 1.093825 2.096131 3.490027 2.811118 2.594235 4.167406 3.658709 5.383633 4.442836 4.523877 5.752428 5.818235 6.328194 0.000000 6.627375 3.374890 2.071273 2.046717 2.470388 4.200306 2.799979 2.180944 1.090383 3.568012 2.568194 4.141598 3.344687 2.633904 3.728685 3.947150 2.690054 4.948906 4.021078 4.968440 2.513403 0.000000 10.888748 3.975178 5.596135 4.235936 4.204855 5.181867 2.164297 3.516095 4.281093 1.093247 2.729536 2.725036 4.852251 6.687116 4.768957 7.913021 6.859406 9.100390 8.207030 9.220783 4.295202 4.366289 0.000000 10.421981 2.706522 4.845712 3.536334 3.942364 4.224527 2.204851 2.861141 3.738618 1.095528 3.486384 2.762544 3.745419 6.051446 4.277051 7.149196 6.463482 8.410573 7.842273 8.705830 3.791433 4.255063 1.749497 0.000000 9.426836 3.364818 4.420579 2.623382 2.495576 3.506138 2.202450 2.883701 3.073293 1.089888 2.780562 3.481812 3.252806 5.365341 3.032465 6.651994 5.414158 7.761304 6.736671 7.788751 3.892661 3.248941 1.761506 1.776592 0.000000 8.681354 4.083532 4.037323 4.197032 4.457855 6.251451 2.191551 2.720124 3.128033 3.477509 1.095067 2.827259 5.409610 4.843905 5.702595 5.905634 5.060746 6.953514 6.255038 7.095340 2.557373 2.569393 3.764844 4.353472 3.766094 0.000000 8.528190 4.193507 4.107285 3.298252 3.087055 5.084908 2.197576 2.914016 2.827585 2.710894 1.092593 3.475349 4.552319 4.797201 4.286803 6.096764 4.659601 7.070208 5.880376 6.968066 3.363649 2.164965 2.992209 3.755324 2.531481 1.777085 0.000000 10.075913 4.632859 5.285994 4.701935 4.655566 6.400582 2.169026 3.485841 4.081429 2.804054 1.093138 2.668840 5.812157 6.183293 5.729530 7.370164 6.260133 8.443212 7.498500 8.490128 3.725145 3.629467 2.575787 3.790450 3.201895 1.764070 1.760850 0.000000 11.363401 3.945477 5.777352 5.402583 5.807729 6.860486 2.177776 3.458093 4.773978 2.709668 2.774955 1.093371 6.115109 7.007832 6.636921 8.000349 7.509105 9.277926 8.863191 9.653691 3.631640 4.871055 2.467615 3.032276 3.725199 3.237685 3.732637 2.484263 0.000000 10.814256 2.612359 4.956218 4.865890 5.637628 6.218446 2.189223 2.705053 4.228644 2.799122 3.473302 1.091816 5.297014 6.306211 6.340074 7.129436 7.070799 8.486786 8.442748 9.061692 2.870349 4.700102 3.139097 2.607906 3.808493 3.804734 4.341612 3.707011 1.771795 0.000000 10.300677 3.376422 4.791792 5.153087 5.836555 6.942439 2.188197 2.752797 4.124001 3.473478 2.727807 1.094248 5.939242 6.002339 6.824266 6.804637 6.700334 8.082428 7.998928 8.604034 2.398765 4.251532 3.712267 3.796634 4.345532 2.603635 3.779227 2.934457 1.768694 1.767563 0.000000 9.184715 0.963133 3.442120 2.836391 3.864689 3.748978 2.551137 1.956370 2.814745 2.506324 3.981154 3.126068 2.774905 4.729592 4.236524 5.601931 5.471462 6.923473 6.823531 7.444177 2.800156 3.726985 3.502937 1.983703 2.850736 4.477358 4.261616 4.690197 3.937322 2.700565 3.800738 0.000000 7.474824 2.733239 2.900235 2.135857 3.241519 2.153978 4.431592 3.343558 2.867696 4.293185 5.415902 5.450980 1.077854 3.618341 3.158056 4.364961 4.217357 5.452548 5.339085 5.863556 4.097633 3.851245 5.359712 4.009145 3.947980 5.800826 5.226890 6.337698 6.300137 5.202968 5.957034 2.564512 0.000000 8.228791 5.682429 5.357591 3.132227 2.101118 2.153185 5.489944 5.393591 4.480979 4.672220 5.663904 6.942870 3.140636 5.532636 1.079242 6.756290 4.945117 7.390512 5.786515 6.958730 6.362392 4.564937 5.234641 4.959536 3.607329 6.404788 4.830995 6.249078 7.312675 7.180815 7.658831 5.195582 4.171032 0.000000 4.886890 4.682736 2.513948 4.658860 5.747724 5.984768 6.118153 4.610294 3.923159 7.019973 6.507573 6.826960 4.854382 2.140326 6.392960 1.082930 3.392514 2.155382 3.866708 3.392014 4.271150 4.400625 8.036668 7.136240 6.905770 6.096238 6.488470 7.578802 7.884809 6.837109 6.582139 5.423815 4.405136 7.371281 0.000000 4.866343 4.980138 2.764668 2.615065 2.573024 4.030255 4.916740 4.143661 2.622530 5.328507 4.625756 6.323054 3.551127 2.169561 3.474241 3.411409 1.081047 3.878631 2.137580 3.381094 4.481964 2.217258 6.141035 5.918963 4.661386 4.620086 3.898850 5.596748 7.039612 6.789580 6.453607 5.235074 4.173508 4.110051 4.298039 0.000000 2.867985 7.033468 4.486568 6.276921 7.045990 7.330781 8.209672 6.794752 5.768065 9.052295 8.309944 9.080054 6.479895 3.398697 7.596078 2.149610 3.880375 1.082338 3.396255 2.151601 6.498866 5.949333 10.045695 9.284796 8.743258 7.835803 8.072328 9.378802 10.092282 9.210756 8.804237 7.691592 6.211752 8.395684 2.493958 4.960865 0.000000 2.865129 7.202462 4.601743 4.928198 4.798939 5.832685 7.321718 6.451974 4.943433 7.781377 6.898782 8.669045 5.551819 3.392618 5.362773 3.866301 2.151306 3.396972 1.082368 2.145498 6.602150 4.542668 8.571651 8.353990 7.076022 6.712813 6.151583 7.827396 9.408077 9.138010 8.668677 7.529048 6.030192 5.740257 4.949056 2.455400 4.287593 0.000000 C14H18ClN3O2 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2,17.2/rA:38ClOONN2N2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6005713 0.1567012 0.1424391 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= 950 RedAO= T EigKep= 1.10D-06 NBF= 950 NBsUse= 947 1.00D-06 EigRej= 8.68D-07 NBFU= 947 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= 1054 1054 1054 1054 1054 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1319.51511293661 -1319.57386753442 -0.058754597809 -1319.57371487780 0.000152656618 -1319.57423776107 -0.000522883262 -1319.57427314875 -0.000035387687 -1319.57427906284 -0.000005914085 -1319.57428000282 -0.000000939981 -1319.57428007106 -0.000000068243 -1319.57428008230 -0.000000011242 -1319.57428008271 -0.000000000411 -1319.57428008298 -0.000000000266 -1319.57428008278 0.000000000200 -1319.57428008 12 1.314561553708e+03 -6.529315947456e+03 2.177817725084e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772556815 LenY= 3771410845 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. PT29327.500S Tue Aug 31 13:17:07 2021 GINC-BELVIS23 PAULAPLA 31-Aug-2021 0 Single Point triadimenol_RR CONF7 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1319.5742801 RMSD=5.129e-09 Dipole=1.1627582,-0.6148623,0.5452904 Quadrupole=-0.2613478,-1.1155459,1.3768937,-0.0943515,3.845851,3.2566428 PG=C01 [X(C14H18Cl1N3O2)] 0 -5.7184180813 -0.2044343839 0.4712052465 0 2.6803796183 -0.9874723919 -1.5974077972 0 0.0352348356 -0.9901576882 -0.6241122002 0 1.1438568031 1.036414037 -0.1769519498 0 1.2002502639 1.9631181343 0.8173664379 0 1.2383600216 2.9661430026 -1.2115063433 0 3.5782895237 -0.9501235752 0.7183535738 0 2.3566033662 -1.167547711 -0.2249328062 0 1.067432809 -0.390099004 0.1275365615 0 4.2542061125 0.4196509791 0.5076453093 0 3.1482113387 -1.0794259845 2.1915487665 0 4.5951780463 -2.0634106817 0.3932247956 0 1.1595686816 1.6578884146 -1.3792811787 0 -1.2807731449 -0.7357157388 -0.3054210446 0 1.2625579386 3.0998306542 0.1434779925 0 -2.2148706494 -1.4434552289 -1.0660284278 0 -1.7082494043 0.1451185612 0.6886459896 0 -3.5732714079 -1.2838363321 -0.8308558582 0 -3.0755572455 0.3017434538 0.9249375301 0 -3.996454854 -0.4099402923 0.1692871344 0 2.0604958552 -2.2169110376 -0.1376967316 0 0.8643503904 -0.4547221827 1.1968895166 0 5.1257073922 0.4961627431 1.1632519881 0 4.6297580279 0.5457771135 -0.5137433706 0 3.5912464174 1.252153067 0.7427623516 0 2.5647044634 -1.990778906 2.3592608479 0 2.5590735242 -0.2213301881 2.5237341566 0 4.0329821321 -1.13438652 2.8311661028 0 5.4999485404 -1.9370260134 0.9939560911 0 4.8775087596 -2.04613695 -0.6613142013 0 4.1799795912 -3.051396013 0.6142981425 0 3.2088945922 -0.187406072 -1.6879105633 0 1.0920213339 1.1194492914 -2.3105646704 0 1.3208464963 4.0536801711 0.645013023 0 -1.8577720717 -2.1174552993 -1.8347554481 0 -1.0099841338 0.7273198362 1.2735642992 0 -4.2997816641 -1.832551723 -1.4161325911 0 -3.4156169543 0.9846769062 1.692714878