Gaussian 16 GINC-GANDULLAS PAULAPLA Optimization benomyl CONF17 gas EM64L-G16RevC.01 16-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 77 77 570 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C14H18N4O3)] C1[X(C14H18N4O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 272.17479999999983 0 1 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-3266774/Gau-33641.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3266774/" chk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/gas/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization benomyl CONF17 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 12 15 15 16 16 17 17 17 18 18 19 21 21 21 14 20 21 20 10 13 14 9 14 28 12 13 39 13 20 9 11 22 23 24 25 12 15 17 26 27 16 18 29 19 30 31 32 33 19 34 35 36 37 38 1.2085 1.3299 1.4167 1.2185 1.4037 1.3799 1.434 1.4454 1.3344 1.0199 1.3781 1.3462 1.0112 1.302 1.3608 1.5241 1.5228 1.0944 1.0954 1.0935 1.0889 1.394 1.3859 1.5217 1.0939 1.0927 1.3811 1.3893 1.0764 1.3866 1.0815 1.0913 1.09 1.0913 1.3908 1.0814 1.0813 1.0908 1.0908 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 20 10 10 13 9 9 14 12 12 13 13 9 9 9 11 11 22 5 5 5 8 8 24 4 4 12 8 8 8 17 17 26 6 6 10 4 4 6 1 1 4 10 10 18 12 12 19 11 11 11 31 31 32 15 15 19 16 16 18 2 2 3 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 14 14 14 28 28 13 39 39 20 11 22 23 22 23 23 8 24 25 24 25 25 12 15 15 17 26 27 26 27 27 10 16 16 6 7 7 4 5 5 18 29 29 19 30 30 31 32 33 32 33 33 19 34 34 18 35 35 3 7 7 36 37 38 37 38 38 116.6837 108.7134 123.2086 128.0685 122.6731 119.5601 117.5585 110.7092 129.2977 119.9931 118.8402 113.8466 107.7906 109.6274 109.7425 109.64 105.8751 112.1018 109.0487 108.498 109.7453 110.3628 106.9348 106.4474 133.2343 120.3179 112.4933 109.4224 109.5321 109.7628 109.3823 106.0421 106.9661 130.516 122.5179 107.1639 123.4486 129.3875 118.5203 126.6396 114.8374 117.3181 121.6757 121.0061 117.0871 121.3926 121.5202 111.4119 111.4655 111.2849 107.5217 107.4429 107.5019 121.9851 118.6465 119.3684 120.7738 119.4619 119.7642 122.5687 109.694 127.7372 111.9526 111.9697 105.869 108.4876 109.2456 109.2454 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 20 20 20 13 13 14 14 10 10 14 14 10 10 13 13 14 14 14 28 28 28 9 9 28 28 13 13 39 39 12 12 39 39 20 20 13 13 11 11 11 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 4 4 15 15 4 4 12 12 8 8 8 26 26 26 27 27 27 6 6 10 10 10 10 29 29 12 12 30 30 15 15 34 34 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 20 20 21 21 21 10 10 10 10 13 13 13 13 14 14 14 14 9 9 9 9 9 9 14 14 14 14 12 12 12 12 13 13 13 13 13 13 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 3 7 36 37 38 12 15 12 15 6 7 6 7 1 5 1 5 8 24 25 8 24 25 1 4 1 4 10 16 10 16 4 7 4 7 4 6 2 3 5 24 25 5 24 25 5 24 25 17 26 27 17 26 27 17 26 27 6 16 6 16 18 29 18 29 31 32 33 31 32 33 31 32 33 19 30 19 30 19 34 19 34 18 35 18 35 16 35 16 35 0.0206 179.9278 -61.1771 60.9136 179.8728 -0.0144 -179.7845 -178.9734 1.2565 -0.0382 -179.9973 178.8554 -1.1036 2.2913 -177.1554 -176.4563 4.0971 119.5627 -118.7035 -2.5702 -55.0622 66.6716 -177.195 3.7928 -176.8131 178.5192 -2.0867 -0.0875 179.8241 179.8238 -0.2646 0.0782 -179.966 -179.8425 0.1133 179.6093 -0.3401 -179.8406 0.0606 -61.5593 177.1066 59.5042 176.4549 55.1208 -62.4816 61.656 -59.6781 -177.2806 -176.7502 -54.4705 61.378 -55.8491 66.4306 -177.721 60.0414 -177.6789 -61.8304 0.0602 -179.86 179.8662 -0.054 179.7624 -0.3712 0.0178 179.8842 60.7 -179.1886 -59.1887 -61.3871 58.7243 178.7241 -177.3431 -57.2317 62.7681 -179.8621 0.1143 0.0375 -179.9861 0.032 179.9912 -179.8353 0.1239 0.0129 -179.9926 -179.9635 0.031 -0.0485 179.957 179.9926 -0.0019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 591 A 570 A 900 591 1697.9645804488 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 570 RedAO= T EigKep= 1.34D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.01D-07 NBFU= 568 Berny optimization. local minimum Step number 17 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00230 0.00330 0.00378 0.00456 0.01124 0.01473 0.01542 0.01968 0.02089 0.02136 0.02164 0.02218 0.02220 0.02233 0.02241 0.02252 0.02284 0.02304 0.02412 0.02515 0.02622 0.03326 0.03492 0.03607 0.03709 0.04566 0.04895 0.04970 0.05326 0.05514 0.05540 0.05585 0.08425 0.08589 0.09603 0.10247 0.10735 0.11694 0.12233 0.12268 0.12947 0.14747 0.15566 0.15935 0.15987 0.16000 0.16001 0.16001 0.16010 0.16016 0.16037 0.16094 0.16341 0.21773 0.21996 0.22008 0.22152 0.22601 0.23672 0.23906 0.24561 0.24739 0.24946 0.25007 0.25109 0.25210 0.27299 0.30026 0.30347 0.30568 0.32253 0.34219 0.34281 0.34361 0.34425 0.34608 0.34652 0.34660 0.34724 0.34825 0.34991 0.35010 0.35142 0.35813 0.35833 0.35859 0.36460 0.38041 0.38565 0.39395 0.40280 0.43656 0.44083 0.44480 0.45698 0.46899 0.47078 0.47869 0.48225 0.48436 0.49485 0.51808 0.54196 0.57911 0.58621 0.60992 0.88321 0.95525 0.98418 1.02322 -3.29342782e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 2.29943 2.54766 2.71480 2.32302 2.67550 2.63379 2.74162 2.75834 2.53797 1.93280 2.62562 2.56708 1.91843 2.47908 2.58595 2.89841 2.89442 2.07325 2.07359 2.06698 2.06156 2.65108 2.62933 2.89308 2.07022 2.06920 2.62195 2.63920 2.03698 2.63526 2.04665 2.06896 2.06618 2.06899 2.64334 2.04750 2.04743 2.06290 2.06289 2.05642 2.01847 1.89317 2.15310 2.23682 2.12729 2.10401 2.04670 1.93179 2.27287 2.07853 2.06798 1.98658 1.88312 1.90504 1.91354 1.91391 1.85701 1.96741 1.88105 1.87960 1.92151 1.92819 1.88335 1.86205 2.31614 2.10499 1.96508 1.90589 1.90783 1.92018 1.91122 1.85004 1.86698 2.28230 2.13391 1.87079 2.15727 2.25512 2.07359 2.20771 2.00187 2.04647 2.10644 2.13028 2.04410 2.11449 2.12460 1.94056 1.94392 1.93902 1.87993 1.87725 1.88021 2.12689 2.07241 2.08389 2.11002 2.08377 2.08940 2.13084 1.91914 2.23320 1.93204 1.93201 1.83847 1.90239 1.92933 1.92931 0.00100 -3.14062 -1.05603 1.05548 3.14129 -0.00192 -3.14057 -3.12971 0.01483 0.00157 -3.13816 3.12850 -0.01123 0.03132 -3.10333 -3.09362 0.05491 1.79305 -2.36612 -0.33837 -1.23631 0.88770 2.91545 0.06385 -3.08531 3.09673 -0.05243 -0.00059 3.13985 3.13890 -0.00385 -0.00061 3.13898 -3.14036 -0.00077 3.13790 -0.00139 -3.13942 0.00214 -1.11127 3.07096 0.99253 3.04415 0.94320 -1.13523 1.03308 -1.06787 3.13689 -3.13998 -1.00172 1.01500 -1.02914 1.10913 3.12584 1.00371 -3.14121 -1.12450 0.00152 -3.13904 3.14061 0.00004 3.13848 -0.00502 0.00016 3.13985 1.04609 -3.14024 -1.04407 -1.08411 1.01274 3.10890 -3.11080 -1.01395 1.08221 -3.14063 0.00082 -0.00034 3.14112 -0.00006 3.14111 -3.13972 0.00145 0.00044 -3.14127 -3.14102 0.00046 -0.00025 3.14146 -3.14142 0.00029 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 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-0.00011 -0.00010 -0.00008 -0.00008 0.00001 -0.00007 0.00009 0.00001 0.00008 0.00012 -0.00003 0.00000 -0.00026 -0.00026 -0.00025 -0.00027 -0.00027 -0.00027 -0.00028 -0.00028 -0.00027 -0.00009 -0.00008 0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00000 2.29941 2.54764 2.71477 2.32304 2.67550 2.63378 2.74168 2.75833 2.53797 1.93281 2.62562 2.56710 1.91844 2.47908 2.58595 2.89842 2.89442 2.07325 2.07359 2.06698 2.06155 2.65108 2.62932 2.89308 2.07022 2.06921 2.62196 2.63920 2.03699 2.63527 2.04665 2.06896 2.06619 2.06899 2.64334 2.04750 2.04743 2.06291 2.06290 2.05643 2.01848 1.89318 2.15308 2.23683 2.12728 2.10404 2.04668 1.93178 2.27290 2.07851 2.06797 1.98657 1.88310 1.90504 1.91356 1.91390 1.85703 1.96743 1.88107 1.87960 1.92151 1.92816 1.88335 1.86205 2.31613 2.10500 1.96509 1.90590 1.90782 1.92020 1.91121 1.85004 1.86698 2.28231 2.13390 1.87079 2.15727 2.25513 2.07357 2.20775 2.00184 2.04647 2.10643 2.13028 2.04410 2.11447 2.12461 1.94056 1.94392 1.93902 1.87993 1.87725 1.88022 2.12688 2.07241 2.08389 2.11002 2.08377 2.08940 2.13083 1.91915 2.23320 1.93205 1.93201 1.83848 1.90236 1.92934 1.92931 0.00099 -3.14064 -1.05598 1.05552 3.14134 -0.00189 -3.14065 -3.13006 0.01437 0.00152 -3.13813 3.12885 -0.01080 0.03151 -3.10315 -3.09389 0.05464 1.79286 -2.36629 -0.33853 -1.23649 0.88754 2.91531 0.06389 -3.08526 3.09676 -0.05240 -0.00063 3.13990 3.13882 -0.00384 -0.00055 3.13894 -3.14027 -0.00077 3.13800 -0.00119 -3.13938 0.00218 -1.11127 3.07093 0.99251 3.04415 0.94317 -1.13526 1.03307 -1.06791 3.13685 -3.14009 -1.00180 1.01491 -1.02926 1.10902 3.12573 1.00361 -3.14129 -1.12458 0.00153 -3.13911 3.14070 0.00006 3.13856 -0.00490 0.00012 3.13985 1.04584 -3.14050 -1.04433 -1.08439 1.01246 3.10863 -3.11108 -1.01423 1.08194 -3.14072 0.00075 -0.00033 3.14114 -0.00003 3.14113 -3.13973 0.00143 0.00042 -3.14128 -3.14105 0.00044 -0.00025 3.14145 -3.14140 0.00029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001472 0.000296 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.078457e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 12 15 15 16 16 17 17 17 18 18 19 21 21 21 14 20 21 20 10 13 14 9 14 28 12 13 39 13 20 9 11 22 23 24 25 12 15 17 26 27 16 18 29 19 30 31 32 33 19 34 35 36 37 38 1.2168 1.3482 1.4366 1.2293 1.4158 1.3937 1.4508 1.4597 1.343 1.0228 1.3894 1.3584 1.0152 1.3119 1.3684 1.5338 1.5317 1.0971 1.0973 1.0938 1.0909 1.4029 1.3914 1.5309 1.0955 1.095 1.3875 1.3966 1.0779 1.3945 1.083 1.0948 1.0934 1.0949 1.3988 1.0835 1.0835 1.0916 1.0916 1.0882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 20 10 10 13 9 9 14 12 12 13 13 9 9 9 11 11 22 5 5 5 8 8 24 4 4 12 8 8 8 17 17 26 6 6 10 4 4 6 1 1 4 10 10 18 12 12 19 11 11 11 31 31 32 15 15 19 16 16 18 2 2 3 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 14 14 14 28 28 13 39 39 20 11 22 23 22 23 23 8 24 25 24 25 25 12 15 15 17 26 27 26 27 27 10 16 16 6 7 7 4 5 5 18 29 29 19 30 30 31 32 33 32 33 33 19 34 34 18 35 35 3 7 7 36 37 38 37 38 38 115.65 108.4708 123.3633 128.1604 121.8849 120.551 117.2672 110.6831 130.226 119.0908 118.4866 113.8228 107.8946 109.1506 109.6378 109.6588 106.399 112.7246 107.7764 107.6934 110.0942 110.4771 107.9078 106.6878 132.705 120.607 112.591 109.1997 109.3108 110.0184 109.5049 105.9996 106.9698 130.7663 122.2638 107.1883 123.6025 129.2091 118.8079 126.4923 114.6985 117.2541 120.6899 122.0559 117.1185 121.1512 121.7303 111.1859 111.3787 111.0979 107.712 107.5584 107.7281 121.8616 118.7401 119.3983 120.895 119.3911 119.7139 122.0881 109.9588 127.953 110.6977 110.6958 105.3369 108.9987 110.5427 110.5413 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 20 20 20 13 13 14 14 10 10 14 14 10 10 13 13 14 14 14 28 28 28 9 9 28 28 13 13 39 39 12 12 39 39 20 20 13 13 11 11 11 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 4 4 15 15 4 4 12 12 8 8 8 26 26 26 27 27 27 6 6 10 10 10 10 29 29 12 12 30 30 15 15 34 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 20 20 21 21 21 10 10 10 10 13 13 13 13 14 14 14 14 9 9 9 9 9 9 14 14 14 14 12 12 12 12 13 13 13 13 13 13 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 3 7 36 37 38 12 15 12 15 6 7 6 7 1 5 1 5 8 24 25 8 24 25 1 4 1 4 10 16 10 16 4 7 4 7 4 6 2 3 5 24 25 5 24 25 5 24 25 17 26 27 17 26 27 17 26 27 6 16 6 16 18 29 18 29 31 32 33 31 32 33 31 32 33 19 30 19 30 19 34 19 34 18 35 18 35 16 35 16 0.0574 -179.944 -60.5062 60.4745 179.9828 -0.1099 -179.9415 -179.319 0.8494 0.0897 -179.8034 179.2496 -0.6436 1.7945 -177.8078 -177.2514 3.1463 102.7342 -135.5685 -19.3871 -70.8356 50.8616 167.0431 3.6584 -176.7751 177.4294 -3.004 -0.0339 179.9002 179.8456 -0.2203 -0.0348 179.8504 -179.9295 -0.0444 179.7886 -0.0797 -179.8758 0.1227 -63.6712 175.9532 56.8678 174.4171 54.0414 -65.044 59.1914 -61.1843 179.7303 -179.9077 -57.3942 58.1551 -58.9654 63.5482 179.0975 57.5083 -179.9781 -64.4288 0.0873 -179.8537 179.9435 0.0025 179.8215 -0.2874 0.0089 179.9001 59.9368 -179.9225 -59.821 -62.1151 58.0256 178.1271 -178.2359 -58.0953 62.0063 -179.9448 0.0472 -0.0194 179.9726 -0.0032 179.9726 -179.8927 0.0831 0.025 -179.9817 -179.967 0.0263 -0.0143 179.9924 -179.9899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0360390847 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 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2.568307 5.513305 0.000000 4.169418 5.487954 4.033700 2.261271 4.592857 1.389418 3.541156 6.757027 5.993383 1.402891 6.528619 0.000000 3.615529 3.446909 2.756290 1.393743 2.876513 1.358438 1.311870 5.051606 4.330601 2.279781 5.188642 2.260336 0.000000 1.216803 5.060835 5.187130 1.450801 1.343035 3.631898 3.016578 3.411649 2.450574 2.523608 3.470880 3.657408 2.558525 0.000000 2.882653 7.082807 6.151957 2.571494 4.484432 3.566151 4.874752 6.371794 5.544011 1.391381 5.911345 2.427285 3.652687 3.163052 0.000000 5.243254 6.674413 4.946467 3.591811 5.942596 2.524515 4.863416 8.068081 7.314775 2.443632 7.725016 1.387479 3.618315 4.919350 2.852074 0.000000 5.021526 7.018791 8.004196 5.855231 4.482436 7.421929 6.096172 2.547818 3.928964 6.781802 1.530949 7.687130 6.347528 4.928393 7.182783 8.835634 0.000000 4.263065 8.026093 6.769456 3.762252 5.841601 4.111406 5.887687 7.736882 6.937764 2.380374 7.197242 2.745429 4.592296 4.538350 1.396603 2.429916 8.389549 0.000000 5.256710 7.858802 6.272436 4.158674 6.454079 3.721228 5.889670 8.482821 7.705846 2.772580 8.000300 2.373549 4.585915 5.255358 2.443270 1.394521 9.135124 1.398793 0.000000 5.579163 1.348164 1.229287 3.615468 4.007701 2.827277 1.368426 5.684097 5.218217 4.561513 6.157362 4.182754 2.303486 4.382445 5.946570 5.334914 7.035055 6.791433 6.543985 0.000000 7.691272 1.436610 2.635285 5.917276 5.777455 5.092533 3.550018 6.892363 6.667144 6.918781 7.592418 6.476725 4.653134 6.475280 8.302418 7.524588 8.190384 9.134210 8.803561 2.357575 0.000000 4.521160 6.418631 7.811248 5.587018 3.410071 7.406066 5.619945 1.097115 2.142479 6.778837 2.163130 7.797945 6.096745 4.333623 7.271525 9.103638 2.784279 8.647567 9.464963 6.644996 7.677872 0.000000 4.441833 4.831836 6.276897 4.751935 2.738141 6.216429 4.248504 1.097298 2.158878 6.053299 2.163535 6.833269 4.920280 3.831083 6.828234 8.175976 2.773314 8.161605 8.753467 5.118585 6.054555 1.757124 0.000000 3.709297 5.177803 6.489120 4.367693 2.074090 6.109060 4.260436 2.168321 1.093799 5.652878 3.504532 6.587981 4.773884 3.216639 6.310036 7.931170 4.712207 7.690573 8.399770 5.320990 6.503202 2.435823 2.500803 0.000000 2.441902 6.241205 7.107429 3.960548 2.070900 6.064136 4.774024 2.171012 1.090928 4.988244 2.804260 6.179429 4.837501 2.529374 5.299419 7.417546 4.231499 6.687200 7.615880 6.053524 7.653881 2.511567 3.068398 1.766448 0.000000 3.237829 7.126616 7.861118 4.745172 3.419980 6.720231 5.678079 2.156331 2.789612 5.550835 1.095511 6.717318 5.634209 3.538927 5.697831 7.840383 2.166153 6.971870 7.930958 6.893132 8.483127 2.509221 3.064112 3.768826 2.580678 0.000000 3.111823 5.744264 6.341252 3.718145 2.744622 5.377544 4.325441 2.157356 2.796968 4.627625 1.094974 5.561897 4.330707 2.891307 5.108129 6.734070 2.159212 6.347849 7.057482 5.439650 7.054265 3.064253 2.516865 3.808022 3.115778 1.749394 0.000000 3.160377 3.320029 4.172247 2.452836 1.022795 3.787631 1.861493 2.928224 2.166659 3.868456 3.621582 4.490090 2.429579 2.026943 4.910852 5.876604 4.847468 6.187998 6.593992 3.067559 4.755097 3.873708 2.775346 2.460641 2.996911 4.181220 3.188970 0.000000 2.294254 7.511605 6.860399 2.904004 4.305175 4.394673 5.288682 5.957368 5.127546 2.151474 5.454983 3.407202 4.197833 2.971670 1.077925 3.929979 6.762554 2.170353 3.427107 6.490341 8.815034 6.758445 6.566391 5.936581 4.698666 5.067054 4.794128 4.933647 0.000000 6.243937 6.820469 4.851207 4.414792 6.726636 2.857743 5.269026 8.861571 8.142336 3.425958 8.557163 2.157024 4.144879 5.812180 3.935067 1.083040 9.605534 3.419892 2.169398 5.475118 7.485297 9.919100 8.867913 8.706120 8.331368 8.755665 7.538538 6.529655 5.012948 0.000000 5.644129 7.730819 8.890012 6.700058 5.087646 8.368936 6.915114 2.814394 4.247580 7.664390 2.180367 8.635859 7.233362 5.636616 8.009551 9.806476 1.094845 9.250475 10.067697 7.859759 8.889527 2.604323 3.130623 4.889364 4.457527 2.533038 3.077014 5.507027 7.496130 10.604514 0.000000 5.296551 7.696264 8.448771 6.160838 5.139206 7.667390 6.638406 3.500836 4.742439 6.900891 2.181664 7.795491 6.724257 5.340614 7.168410 8.831594 1.093378 8.271320 9.029887 7.580664 8.851800 3.788121 3.779694 5.625252 4.914795 2.509402 2.501740 5.543931 6.744173 9.605449 1.767072 0.000000 5.565120 6.460714 7.560082 6.002350 4.649340 7.317159 5.838088 2.812169 4.246466 7.011059 2.179279 7.755385 6.254717 5.243202 7.590250 8.931185 1.094864 8.778272 9.381467 6.603303 7.519918 3.145941 2.589927 4.913930 4.784155 3.081394 2.523112 4.783349 7.305673 9.607577 1.766539 1.767268 0.000000 4.769718 9.065088 7.851716 4.683626 6.598915 5.193238 6.900189 8.354699 7.567927 3.362947 7.729428 3.828846 5.620673 5.263182 2.140013 3.404001 8.898253 1.083488 2.149068 7.849678 10.198506 9.201283 8.877019 8.348230 7.185119 7.369673 6.948320 7.050736 2.489956 4.308148 9.709765 8.703938 9.384114 0.000000 6.278958 8.800463 7.084148 5.240302 7.536954 4.643639 6.901171 9.545339 8.779908 3.855877 9.013857 3.360769 5.609708 6.330219 3.416140 2.145123 10.109464 2.152415 1.083451 7.467553 9.669621 10.523649 9.819714 9.475757 8.662250 8.916653 8.064699 7.670643 4.313948 2.495944 11.049872 9.944266 10.361159 2.467690 0.000000 8.055572 2.089042 2.630559 6.187813 6.267399 5.149050 3.914156 7.296855 7.214710 7.081235 7.812522 6.521003 4.882922 6.856924 8.462799 7.474203 8.285884 9.207861 8.784192 2.662088 1.091641 8.133904 6.432133 7.184693 8.198633 8.740382 7.191187 5.264466 9.038556 7.346514 9.053867 8.846728 7.550273 10.278506 9.599852 0.000000 8.071023 2.089013 2.630818 6.188862 6.256896 5.149795 3.913414 7.634230 7.224081 7.083659 8.371905 6.523005 4.883053 6.861666 8.465679 7.476321 9.085809 9.210861 8.786891 2.661832 1.091634 8.425122 6.871879 7.001654 8.153109 9.198288 7.805577 5.252299 9.041922 7.348117 9.790282 9.745436 8.476908 10.281817 9.602627 1.777425 0.000000 8.197870 2.018674 3.694158 6.624668 6.123258 6.044976 4.242596 6.924391 6.807713 7.734115 7.757116 7.413442 5.454434 6.992692 9.098499 8.519730 8.252154 10.013108 9.766190 3.233594 1.088213 7.590638 6.006954 6.523432 7.842996 8.688918 7.353578 5.113843 9.525906 8.530799 8.847841 8.994270 7.523742 11.062050 10.663134 1.791535 1.791514 0.000000 5.465029 3.909393 1.984818 3.169775 4.920828 1.015191 2.684439 7.003651 6.367945 3.241269 7.049080 2.186993 2.053524 4.537599 4.524200 2.963879 8.051950 4.921054 4.306499 2.573186 4.592379 8.064444 6.739601 6.746009 6.887692 7.539052 6.099594 4.359001 5.392227 2.922553 9.011548 8.317058 7.828608 6.002104 5.099392 4.548045 4.548572 5.620284 0.000000 C14H18N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2977004 0.2474047 0.1488037 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= 585 585 585 585 585 MxSgAt= 39 MxSgA2= 39. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 570 RedAO= T EigKep= 1.45D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.39D-07 NBFU= 568 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= 586 586 586 586 586 MxSgAt= 39 MxSgA2= 39. 1 -2.53968378e-02 6.46399378e-01 1.58619910e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 7 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 -0.005969596 -0.015207002 0.000783736 0.012952050 -0.004655631 0.003353939 -0.009659198 0.013772738 -0.004674507 -0.000011886 -0.003572939 0.000744843 0.004989306 0.003309380 0.001429966 -0.003819293 0.010323387 -0.002882661 0.007652956 -0.003022863 0.002167705 0.002936093 0.000256565 0.000806957 0.003158919 -0.005274000 0.004391088 -0.003388179 -0.003430966 0.000116331 -0.002127479 -0.000516663 -0.001429779 -0.004588517 0.001929205 -0.001262756 0.003288439 0.001147996 0.000301908 0.002575065 0.003270527 0.000737019 0.000405319 -0.005979801 0.001379052 -0.001889793 0.005092556 -0.001408400 0.001890904 -0.000367766 -0.002714695 -0.003749832 -0.003908042 0.000223265 -0.005389892 0.001302033 -0.001225707 -0.003135128 -0.007816511 0.000991361 0.006693021 0.011015663 -0.001257384 0.000969682 -0.001419289 0.000407503 0.000362079 0.001617600 -0.000144499 0.000432868 0.000732540 0.001531289 -0.001977347 -0.000529329 -0.000588897 -0.000881541 -0.001466406 0.000439301 -0.001295894 0.001275720 0.000104265 -0.000327758 0.002524667 -0.000816315 0.002017691 -0.000325026 0.000398567 0.000206372 0.001260848 -0.000226434 0.001364495 -0.001741449 0.000898207 -0.000787746 -0.000502373 -0.002243234 0.001169479 0.002141962 0.000112419 -0.001087604 -0.001192124 0.000059674 -0.001521284 0.000319174 -0.000332748 -0.001935349 -0.001127102 -0.001419847 -0.002365027 -0.000584975 0.001040932 0.001385905 -0.001091804 0.000485265 0.001457699 0.002439501 -0.000276726 0.015207002 0.003746343 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -989.398791821977 -989.398792298891 -0.000000476914 -989.398792299277 -0.000000000386 -989.398792304755 -0.000000005478 -989.398792304922 -0.000000000167 -989.398792305050 -0.000000000129 -989.398792305042 0.000000000009 -989.398792305 7 9.853579159123e+02 -5.680222845640e+03 2.019141307379e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323910924 LenY= 11323561052 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) PT39998.800S Wed Mar 16 06:50:02 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.333501 -0.064844 -0.321420 -0.209785 -0.200661 -0.280501 -0.604932 -0.215029 -0.080375 1.064397 -0.081254 0.365070 0.432687 -0.143581 -0.570201 -0.697504 -0.586544 -0.443233 -0.178991 0.138311 -0.092896 0.140600 0.147795 0.152416 0.179194 0.147305 0.143855 0.403640 0.168808 0.118444 0.132306 0.137782 0.132654 0.129946 0.129028 0.155307 0.155182 0.154840 0.375684 -0.00000 -19.16873 -19.11168 -19.10072 -14.39802 -14.38413 -14.33842 -14.31445 -10.32644 -10.31962 -10.31906 -10.23791 -10.23623 -10.22645 -10.20849 -10.19619 -10.18940 -10.18882 -10.18544 -10.17063 -10.16367 -10.15740 -1.11769 -1.08477 -1.05211 -1.02238 -0.95012 -0.93414 -0.92407 -0.86613 -0.79909 -0.77093 -0.76723 -0.74077 -0.73073 -0.69721 -0.65918 -0.64919 -0.63428 -0.59887 -0.59497 -0.58660 -0.55624 -0.55030 -0.54775 -0.52665 -0.50973 -0.49200 -0.48679 -0.48273 -0.47040 -0.46360 -0.45907 -0.45597 -0.44958 -0.43980 -0.43783 -0.42295 -0.42229 -0.41410 -0.39056 -0.38812 -0.37555 -0.37461 -0.37146 -0.36927 -0.35240 -0.34189 -0.33505 -0.33232 -0.32963 -0.31233 -0.30802 -0.29028 -0.27956 -0.26928 -0.25593 -0.23389 -0.04682 -0.02427 -0.00772 -0.00363 0.00523 0.01059 0.01609 0.01767 0.02208 0.02678 0.03691 0.03821 0.04283 0.04368 0.04648 0.05123 0.05227 0.05791 0.06151 0.06277 0.06822 0.07359 0.07557 0.07782 0.08053 0.08418 0.08703 0.09411 0.09957 0.10033 0.10855 0.11210 0.11648 0.12079 0.12396 0.12726 0.12830 0.13255 0.13911 0.14125 0.14461 0.14559 0.14961 0.15120 0.15388 0.15648 0.15937 0.16421 0.16606 0.17189 0.17284 0.17489 0.17727 0.18294 0.18471 0.18792 0.18982 0.19319 0.19481 0.19780 0.19923 0.20087 0.20561 0.20965 0.21131 0.21476 0.21866 0.21985 0.22342 0.22608 0.22927 0.23203 0.23412 0.24061 0.24375 0.24476 0.24544 0.25248 0.25546 0.26034 0.26274 0.26522 0.26695 0.27112 0.27431 0.27807 0.28225 0.28472 0.28679 0.29076 0.29757 0.30224 0.30775 0.30965 0.31142 0.31663 0.31706 0.32197 0.32371 0.33076 0.33359 0.34128 0.34483 0.34975 0.35111 0.35447 0.35986 0.36467 0.38029 0.38598 0.38932 0.39684 0.40347 0.40874 0.41840 0.42380 0.42798 0.43635 0.43915 0.44610 0.45062 0.45913 0.46985 0.47047 0.47317 0.48911 0.49290 0.50509 0.51239 0.51695 0.52183 0.52552 0.53129 0.53541 0.54210 0.54958 0.55517 0.56082 0.56847 0.57478 0.57647 0.57806 0.58878 0.59999 0.60343 0.60601 0.61423 0.61819 0.62644 0.63511 0.63991 0.64296 0.64384 0.65573 0.65945 0.66840 0.67074 0.67856 0.68661 0.68788 0.69620 0.69824 0.70466 0.71115 0.71387 0.71943 0.72423 0.73018 0.73430 0.73758 0.74258 0.74669 0.75299 0.75740 0.77277 0.77554 0.77921 0.78141 0.80240 0.81013 0.81590 0.83321 0.84362 0.85114 0.85685 0.86869 0.87773 0.88635 0.90202 0.90935 0.91680 0.92207 0.92402 0.94259 0.95087 0.96258 0.96738 0.97896 0.98225 0.99052 0.99917 1.00730 1.01329 1.01977 1.02301 1.02909 1.03406 1.04617 1.06247 1.06725 1.07153 1.08132 1.09013 1.09455 1.10607 1.11951 1.12263 1.12740 1.14194 1.14902 1.15350 1.16473 1.18004 1.18966 1.19223 1.19575 1.22051 1.23513 1.24095 1.25520 1.27735 1.29138 1.29879 1.31100 1.32221 1.33235 1.34851 1.35839 1.36586 1.38016 1.38916 1.39875 1.41303 1.42755 1.43391 1.45521 1.46453 1.46789 1.49455 1.50882 1.51385 1.52138 1.52873 1.54042 1.54371 1.54494 1.54737 1.55579 1.55800 1.56361 1.56732 1.57142 1.58986 1.60005 1.60302 1.61051 1.62268 1.62752 1.63778 1.64727 1.64860 1.65767 1.67491 1.68315 1.68641 1.68879 1.69204 1.70301 1.71780 1.72454 1.73580 1.73944 1.74335 1.74553 1.75015 1.75810 1.78842 1.79916 1.81297 1.82021 1.83526 1.84691 1.86491 1.86676 1.87110 1.87443 1.88492 1.89060 1.89503 1.90981 1.91274 1.92556 1.93985 1.94537 1.95244 1.97489 1.98385 2.00283 2.00858 2.02633 2.04104 2.05590 2.05944 2.08023 2.10012 2.10464 2.11354 2.13330 2.14019 2.14301 2.17190 2.17971 2.19715 2.20274 2.20546 2.21104 2.22684 2.25057 2.27360 2.28930 2.30408 2.31168 2.32733 2.33793 2.35093 2.38444 2.38956 2.41203 2.41890 2.42755 2.43215 2.43457 2.45994 2.47215 2.48238 2.49166 2.51255 2.51793 2.52709 2.53807 2.54051 2.54430 2.54999 2.56453 2.58064 2.59267 2.60510 2.61815 2.62297 2.63310 2.64734 2.65183 2.67058 2.67237 2.69217 2.70522 2.70810 2.71495 2.72078 2.72763 2.73247 2.74656 2.75239 2.76114 2.77053 2.78287 2.78766 2.80464 2.81282 2.81560 2.82047 2.82571 2.84067 2.84377 2.86415 2.86961 2.87688 2.88936 2.90155 2.90897 2.92005 2.92375 2.94275 2.95722 2.96051 2.96746 2.98442 3.00139 3.01002 3.03444 3.04348 3.05432 3.07074 3.08263 3.11970 3.14195 3.20407 3.21718 3.24968 3.26121 3.31003 3.32177 3.35802 3.36379 3.37238 3.39871 3.41455 3.43887 3.46509 3.49329 3.52646 3.54741 3.56862 3.61601 3.63817 3.65104 3.66859 3.71374 3.75024 3.76959 3.78545 3.81019 3.81990 3.82459 3.84089 3.86250 3.87419 3.89763 3.90004 3.92304 3.93795 3.96569 3.97092 4.03056 4.05030 4.06326 4.09816 4.11974 4.12853 4.21487 4.21939 4.34873 4.46725 4.70338 4.78092 4.83672 4.89081 4.95176 4.97849 5.04493 5.09290 5.10251 5.18188 5.27581 5.33985 5.35237 5.44349 5.71393 5.84050 5.89701 23.61687 23.82287 23.85614 23.87604 23.88540 23.90971 23.91291 23.93166 23.94578 23.96191 23.97956 24.05766 24.09301 24.18147 35.52161 35.64498 35.69815 35.72982 49.92595 50.01134 50.06743 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.323849 -0.083265 -0.319272 -0.167342 -0.227065 -0.288462 -0.590819 -0.165602 -0.123056 1.042152 -0.104182 0.346801 0.430746 -0.175880 -0.542041 -0.673729 -0.581818 -0.451002 -0.177846 0.129339 -0.083107 0.140004 0.146085 0.153294 0.175283 0.152783 0.148490 0.407435 0.170797 0.120618 0.132396 0.138765 0.132806 0.132186 0.131033 0.156717 0.156707 0.155963 0.377936 -0.00000 1.33603101e-01 5.64939818e-01 1.85059707e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3396 1.4359 0.4704 1.5487 -109.8748 -123.1940 -127.0516 -4.1209 3.8958 -1.2203 10.1654 -3.1539 -7.0115 -4.1209 3.8958 -1.2203 28.9580 82.3458 -8.0854 -21.5975 -4.5767 2.7138 -13.8348 16.3114 1.1411 -4.4830 -5044.3509 -3700.6980 -640.3335 -20.6159 157.4131 -249.4958 -14.1409 13.6350 18.9086 -1466.1115 -1034.0319 -796.0434 28.5259 -12.1602 17.4627 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -989.3987923 5.458E-9 3.642E-6 8.2775013,-3.207911,-5.0695902,-0.6818062,3.2805818,0.1161972 C01 [X(C14H18N4O3)] 0.0505704 0.5917002 -0.1363357 -0.000001672 0.000004725 -0.000000752 0.000001519 0.000007781 -0.000000889 -0.000005816 0.000008941 -0.000002277 -0.000000240 0.000002989 -0.000017837 0.000004700 0.000001011 0.000002267 -0.000005972 0.000002152 -0.000003053 0.000003992 -0.000004694 -0.000004757 0.000001575 -0.000000266 -0.000000727 -0.000000182 0.000000154 0.000001492 -0.000004943 -0.000000610 0.000005549 -0.000002114 -0.000001145 0.000001952 -0.000001956 0.000000130 0.000004750 0.000001424 0.000003725 0.000010170 0.000001102 -0.000015354 0.000007084 0.000004094 -0.000000927 -0.000003821 0.000000802 0.000000995 -0.000001108 0.000001972 -0.000000402 -0.000002339 -0.000002445 0.000001424 -0.000000894 -0.000000236 -0.000001851 0.000000175 0.000006816 -0.000003252 0.000004884 -0.000001817 -0.000013254 0.000000943 -0.000000163 -0.000000467 0.000001761 -0.000001741 0.000000041 -0.000000254 0.000002128 -0.000000553 0.000000571 -0.000000757 0.000000741 -0.000002363 -0.000000307 -0.000000086 0.000000293 -0.000000793 0.000002260 0.000000585 -0.000000517 0.000002305 -0.000000063 0.000000994 0.000000082 0.000001184 0.000000801 0.000000369 -0.000000034 0.000000189 0.000000150 0.000000792 -0.000000351 -0.000000440 -0.000000222 -0.000000181 0.000000478 0.000000007 0.000000131 -0.000000187 -0.000000271 -0.000000064 -0.000000045 -0.000000169 -0.000001190 0.000001474 -0.000000966 -0.000001399 0.000001487 0.000000530 0.000000045 -0.000000473 0.000000152 0.000002572 0.000000593 -0.000002344 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-GANDULLAS PAULAPLA Optimization benomyl CONF17 gas EM64L-G16RevC.01 111 C1[X(C14H18N4O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization benomyl CONF17 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 5.6000000 5.6000000 5.6000000 4.5500000 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/tautomer_search/30kcal/gaussian/benomyl/gas/CONF17/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 12 15 15 16 16 17 17 17 18 18 19 21 21 21 14 20 21 20 10 13 14 9 14 28 12 13 39 13 20 9 11 22 23 24 25 12 15 17 26 27 16 18 29 19 30 31 32 33 19 34 35 36 37 38 1.2168 1.3482 1.4366 1.2293 1.4158 1.3937 1.4508 1.4597 1.343 1.0228 1.3894 1.3584 1.0152 1.3119 1.3684 1.5338 1.5317 1.0971 1.0973 1.0938 1.0909 1.4029 1.3914 1.5309 1.0955 1.095 1.3875 1.3966 1.0779 1.3945 1.083 1.0948 1.0934 1.0949 1.3988 1.0835 1.0835 1.0916 1.0916 1.0882 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 20 10 10 13 9 9 14 12 12 13 13 9 9 9 11 11 22 5 5 5 8 8 24 4 4 12 8 8 8 17 17 26 6 6 10 4 4 6 1 1 4 10 10 18 12 12 19 11 11 11 31 31 32 15 15 19 16 16 18 2 2 3 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 14 14 14 28 28 13 39 39 20 11 22 23 22 23 23 8 24 25 24 25 25 12 15 15 17 26 27 26 27 27 10 16 16 6 7 7 4 5 5 18 29 29 19 30 30 31 32 33 32 33 33 19 34 34 18 35 35 3 7 7 36 37 38 37 38 38 115.65 108.4708 123.3633 128.1604 121.8849 120.551 117.2672 110.6831 130.226 119.0908 118.4866 113.8228 107.8946 109.1506 109.6378 109.6588 106.399 112.7246 107.7764 107.6934 110.0942 110.4771 107.9078 106.6878 132.705 120.607 112.591 109.1997 109.3108 110.0184 109.5049 105.9996 106.9698 130.7663 122.2638 107.1883 123.6025 129.2091 118.8079 126.4923 114.6985 117.2541 120.6899 122.0559 117.1185 121.1512 121.7303 111.1859 111.3787 111.0979 107.712 107.5584 107.7281 121.8616 118.7401 119.3983 120.895 119.3911 119.7139 122.0881 109.9588 127.953 110.6977 110.6958 105.3369 108.9987 110.5427 110.5413 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 21 21 20 20 20 13 13 14 14 10 10 14 14 10 10 13 13 14 14 14 28 28 28 9 9 28 28 13 13 39 39 12 12 39 39 20 20 13 13 11 11 11 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 4 4 15 15 4 4 12 12 8 8 8 26 26 26 27 27 27 6 6 10 10 10 10 29 29 12 12 30 30 15 15 34 34 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 20 20 21 21 21 10 10 10 10 13 13 13 13 14 14 14 14 9 9 9 9 9 9 14 14 14 14 12 12 12 12 13 13 13 13 13 13 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 3 7 36 37 38 12 15 12 15 6 7 6 7 1 5 1 5 8 24 25 8 24 25 1 4 1 4 10 16 10 16 4 7 4 7 4 6 2 3 5 24 25 5 24 25 5 24 25 17 26 27 17 26 27 17 26 27 6 16 6 16 18 29 18 29 31 32 33 31 32 33 31 32 33 19 30 19 30 19 34 19 34 18 35 18 35 16 35 16 35 0.0574 -179.944 -60.5062 60.4745 179.9828 -0.1099 -179.9415 -179.319 0.8494 0.0897 -179.8034 179.2496 -0.6436 1.7945 -177.8078 -177.2514 3.1463 102.7342 -135.5685 -19.3871 -70.8356 50.8616 167.0431 3.6584 -176.7751 177.4294 -3.004 -0.0339 179.9002 179.8456 -0.2203 -0.0348 179.8504 -179.9295 -0.0444 179.7886 -0.0797 -179.8758 0.1227 -63.6712 175.9532 56.8678 174.4171 54.0414 -65.044 59.1914 -61.1843 179.7303 -179.9077 -57.3942 58.1551 -58.9654 63.5482 179.0975 57.5083 -179.9781 -64.4288 0.0873 -179.8537 179.9435 0.0025 179.8215 -0.2874 0.0089 179.9001 59.9368 -179.9225 -59.821 -62.1151 58.0256 178.1271 -178.2359 -58.0953 62.0063 -179.9448 0.0472 -0.0194 179.9726 -0.0032 179.9726 -179.8927 0.0831 0.025 -179.9817 -179.967 0.0263 -0.0143 179.9924 -179.9899 0.0168 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00131 0.00211 0.00263 0.00315 0.00319 0.00355 0.00447 0.00504 0.01001 0.01231 0.01342 0.01576 0.01634 0.01705 0.01822 0.01928 0.02024 0.02407 0.02725 0.02958 0.02977 0.03367 0.03422 0.03747 0.03834 0.03952 0.04024 0.04358 0.04566 0.04591 0.04933 0.05009 0.05626 0.07114 0.07407 0.08334 0.08375 0.08462 0.09603 0.09994 0.10872 0.10983 0.11988 0.12009 0.12043 0.12123 0.12249 0.12657 0.12835 0.13775 0.13792 0.15961 0.16394 0.17426 0.18676 0.18757 0.18964 0.19335 0.19350 0.20239 0.21853 0.22318 0.22341 0.23284 0.23473 0.23900 0.24672 0.25081 0.27207 0.27656 0.28273 0.29057 0.31263 0.31298 0.32083 0.32456 0.32577 0.32830 0.32853 0.32962 0.33090 0.33503 0.33537 0.33624 0.34043 0.34079 0.34501 0.35518 0.35651 0.35932 0.35959 0.36373 0.36870 0.37517 0.39277 0.39455 0.40574 0.40973 0.42003 0.44923 0.46059 0.46549 0.48606 0.50460 0.50791 0.51552 0.54619 0.75531 0.81243 0.84079 0.90911 Angle between quadratic step and forces= 70.35 degrees. 1 2 0.00034580 0.00000005 0.00000003 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 2.29943 2.54766 2.71480 2.32302 2.67550 2.63379 2.74162 2.75834 2.53797 1.93280 2.62562 2.56708 1.91843 2.47908 2.58595 2.89841 2.89442 2.07325 2.07359 2.06698 2.06156 2.65108 2.62933 2.89308 2.07022 2.06920 2.62195 2.63920 2.03698 2.63526 2.04665 2.06896 2.06618 2.06899 2.64334 2.04750 2.04743 2.06290 2.06289 2.05642 2.01847 1.89317 2.15310 2.23682 2.12729 2.10401 2.04670 1.93179 2.27287 2.07853 2.06798 1.98658 1.88312 1.90504 1.91354 1.91391 1.85701 1.96741 1.88105 1.87960 1.92151 1.92819 1.88335 1.86205 2.31614 2.10499 1.96508 1.90589 1.90783 1.92018 1.91122 1.85004 1.86698 2.28230 2.13391 1.87079 2.15727 2.25512 2.07359 2.20771 2.00187 2.04647 2.10644 2.13028 2.04410 2.11449 2.12460 1.94056 1.94392 1.93902 1.87993 1.87725 1.88021 2.12689 2.07241 2.08389 2.11002 2.08377 2.08940 2.13084 1.91914 2.23320 1.93204 1.93201 1.83847 1.90239 1.92933 1.92931 0.00100 -3.14062 -1.05603 1.05548 3.14129 -0.00192 -3.14057 -3.12971 0.01483 0.00157 -3.13816 3.12850 -0.01123 0.03132 -3.10333 -3.09362 0.05491 1.79305 -2.36612 -0.33837 -1.23631 0.88770 2.91545 0.06385 -3.08531 3.09673 -0.05243 -0.00059 3.13985 3.13890 -0.00385 -0.00061 3.13898 -3.14036 -0.00077 3.13790 -0.00139 -3.13942 0.00214 -1.11127 3.07096 0.99253 3.04415 0.94320 -1.13523 1.03308 -1.06787 3.13689 -3.13998 -1.00172 1.01500 -1.02914 1.10913 3.12584 1.00371 -3.14121 -1.12450 0.00152 -3.13904 3.14061 0.00004 3.13848 -0.00502 0.00016 3.13985 1.04609 -3.14024 -1.04407 -1.08411 1.01274 3.10890 -3.11080 -1.01395 1.08221 -3.14063 0.00082 -0.00034 3.14112 -0.00006 3.14111 -3.13972 0.00145 0.00044 -3.14127 -3.14102 0.00046 -0.00025 3.14146 -3.14142 0.00029 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00004 0.00001 0.00000 -0.00000 0.00004 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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-0.00001 0.00001 -0.00000 0.00009 -0.00009 -0.00000 0.00002 -0.00006 0.00010 0.00001 0.00006 0.00016 -0.00003 -0.00006 0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00002 -0.00003 0.00000 0.00001 0.00002 -0.00000 0.00001 0.00001 0.00002 0.00003 0.00003 -0.00002 -0.00010 0.00011 0.00003 0.00012 0.00017 -0.00005 0.00000 -0.00008 -0.00008 -0.00007 -0.00009 -0.00008 -0.00008 -0.00009 -0.00009 -0.00009 -0.00010 -0.00009 0.00000 0.00001 0.00003 0.00002 -0.00002 -0.00003 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00002 0.00000 2.29941 2.54765 2.71476 2.32303 2.67550 2.63379 2.74166 2.75834 2.53798 1.93281 2.62562 2.56709 1.91844 2.47908 2.58595 2.89842 2.89442 2.07325 2.07359 2.06698 2.06155 2.65108 2.62932 2.89309 2.07021 2.06920 2.62195 2.63920 2.03698 2.63527 2.04665 2.06896 2.06619 2.06899 2.64333 2.04750 2.04743 2.06291 2.06290 2.05643 2.01847 1.89317 2.15309 2.23683 2.12727 2.10403 2.04669 1.93178 2.27289 2.07851 2.06798 1.98657 1.88311 1.90503 1.91355 1.91390 1.85703 1.96741 1.88107 1.87959 1.92151 1.92817 1.88336 1.86205 2.31613 2.10500 1.96508 1.90590 1.90782 1.92019 1.91122 1.85005 1.86698 2.28230 2.13390 1.87079 2.15726 2.25513 2.07358 2.20773 2.00186 2.04647 2.10643 2.13029 2.04410 2.11448 2.12460 1.94055 1.94392 1.93902 1.87993 1.87725 1.88021 2.12688 2.07240 2.08390 2.11002 2.08377 2.08940 2.13084 1.91914 2.23321 1.93205 1.93201 1.83848 1.90236 1.92934 1.92931 0.00099 -3.14065 -1.05592 1.05557 3.14139 -0.00189 -3.14069 -3.13024 0.01414 0.00153 -3.13811 3.12906 -0.01059 0.03159 -3.10308 -3.09403 0.05449 1.79282 -2.36634 -0.33857 -1.23641 0.88762 2.91538 0.06397 -3.08517 3.09671 -0.05242 -0.00059 3.13994 3.13881 -0.00385 -0.00058 3.13892 -3.14026 -0.00076 3.13796 -0.00123 -3.13946 0.00209 -1.11125 3.07096 0.99252 3.04416 0.94319 -1.13525 1.03308 -1.06789 3.13686 -3.13998 -1.00170 1.01501 -1.02914 1.10913 3.12585 1.00373 -3.14118 -1.12446 0.00150 -3.13914 3.14072 0.00008 3.13860 -0.00484 0.00011 3.13985 1.04602 -3.14032 -1.04415 -1.08420 1.01265 3.10882 -3.11090 -1.01405 1.08212 -3.14073 0.00074 -0.00033 3.14113 -0.00002 3.14113 -3.13974 0.00142 0.00041 -3.14128 -3.14105 0.00044 -0.00025 3.14145 -3.14140 0.00029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001359 0.000346 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.330634e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 12 15 15 16 16 17 17 17 18 18 19 21 21 21 14 20 21 20 10 13 14 9 14 28 12 13 39 13 20 9 11 22 23 24 25 12 15 17 26 27 16 18 29 19 30 31 32 33 19 34 35 36 37 38 1.2168 1.3482 1.4366 1.2293 1.4158 1.3937 1.4508 1.4597 1.343 1.0228 1.3894 1.3584 1.0152 1.3119 1.3684 1.5338 1.5317 1.0971 1.0973 1.0938 1.0909 1.4029 1.3914 1.5309 1.0955 1.095 1.3875 1.3966 1.0779 1.3945 1.083 1.0948 1.0934 1.0949 1.3988 1.0835 1.0835 1.0916 1.0916 1.0882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 20 10 10 13 9 9 14 12 12 13 13 9 9 9 11 11 22 5 5 5 8 8 24 4 4 12 8 8 8 17 17 26 6 6 10 4 4 6 1 1 4 10 10 18 12 12 19 11 11 11 31 31 32 15 15 19 16 16 18 2 2 3 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 14 14 14 28 28 13 39 39 20 11 22 23 22 23 23 8 24 25 24 25 25 12 15 15 17 26 27 26 27 27 10 16 16 6 7 7 4 5 5 18 29 29 19 30 30 31 32 33 32 33 33 19 34 34 18 35 35 3 7 7 36 37 38 37 38 38 115.65 108.4708 123.3633 128.1604 121.8849 120.551 117.2672 110.6831 130.226 119.0908 118.4866 113.8228 107.8946 109.1506 109.6378 109.6588 106.399 112.7246 107.7764 107.6934 110.0942 110.4771 107.9078 106.6878 132.705 120.607 112.591 109.1997 109.3108 110.0184 109.5049 105.9996 106.9698 130.7663 122.2638 107.1883 123.6025 129.2091 118.8079 126.4923 114.6985 117.2541 120.6899 122.0559 117.1185 121.1512 121.7303 111.1859 111.3787 111.0979 107.712 107.5584 107.7281 121.8616 118.7401 119.3983 120.895 119.3911 119.7139 122.0881 109.9588 127.953 110.6977 110.6958 105.3369 108.9987 110.5427 110.5413 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 20 20 20 13 13 14 14 10 10 14 14 10 10 13 13 14 14 14 28 28 28 9 9 28 28 13 13 39 39 12 12 39 39 20 20 13 13 11 11 11 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 4 4 15 15 4 4 12 12 8 8 8 26 26 26 27 27 27 6 6 10 10 10 10 29 29 12 12 30 30 15 15 34 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 20 20 21 21 21 10 10 10 10 13 13 13 13 14 14 14 14 9 9 9 9 9 9 14 14 14 14 12 12 12 12 13 13 13 13 13 13 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 3 7 36 37 38 12 15 12 15 6 7 6 7 1 5 1 5 8 24 25 8 24 25 1 4 1 4 10 16 10 16 4 7 4 7 4 6 2 3 5 24 25 5 24 25 5 24 25 17 26 27 17 26 27 17 26 27 6 16 6 16 18 29 18 29 31 32 33 31 32 33 31 32 33 19 30 19 30 19 34 19 34 18 35 18 35 16 35 16 0.0574 -179.944 -60.5062 60.4745 179.9828 -0.1099 -179.9415 -179.319 0.8494 0.0897 -179.8034 179.2496 -0.6436 1.7945 -177.8078 -177.2514 3.1463 102.7342 -135.5685 -19.3871 -70.8356 50.8616 167.0431 3.6584 -176.7751 177.4294 -3.004 -0.0339 179.9002 179.8456 -0.2203 -0.0348 179.8504 -179.9295 -0.0444 179.7886 -0.0797 -179.8758 0.1227 -63.6712 175.9532 56.8678 174.4171 54.0414 -65.044 59.1914 -61.1843 179.7303 -179.9077 -57.3942 58.1551 -58.9654 63.5482 179.0975 57.5083 -179.9781 -64.4288 0.0873 -179.8537 179.9435 0.0025 179.8215 -0.2874 0.0089 179.9001 59.9368 -179.9225 -59.821 -62.1151 58.0256 178.1271 -178.2359 -58.0953 62.0063 -179.9448 0.0472 -0.0194 179.9726 -0.0032 179.9726 -179.8927 0.0831 0.025 -179.9817 -179.967 0.0263 -0.0143 179.9924 -179.9899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 591 A 570 A 570 900 591 77 77 1686.3610830075 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0362529636 0.000000 6.275857 0.000000 6.326029 2.255984 0.000000 2.299299 4.608617 4.149795 0.000000 2.286511 4.341888 5.041371 2.353058 0.000000 4.490756 4.156841 2.658676 2.215147 4.186805 0.000000 4.218935 2.224771 2.335141 2.384808 2.707348 2.412357 0.000000 3.755994 5.582242 6.818251 4.577752 2.492534 6.345600 4.619207 0.000000 2.850556 5.274013 6.337592 3.733005 1.459651 5.644288 4.019649 1.533774 0.000000 2.818387 5.724270 4.772899 1.415813 3.682134 2.244194 3.539506 5.789920 4.964749 0.000000 3.547152 6.284475 7.156062 4.541106 3.079087 6.325871 5.045209 1.531662 2.568307 5.513305 0.000000 4.169418 5.487954 4.033700 2.261271 4.592857 1.389418 3.541156 6.757027 5.993383 1.402891 6.528619 0.000000 3.615529 3.446909 2.756290 1.393743 2.876513 1.358438 1.311870 5.051606 4.330601 2.279781 5.188642 2.260336 0.000000 1.216803 5.060835 5.187130 1.450801 1.343035 3.631898 3.016578 3.411649 2.450574 2.523608 3.470880 3.657408 2.558525 0.000000 2.882653 7.082807 6.151957 2.571494 4.484432 3.566151 4.874752 6.371794 5.544011 1.391381 5.911345 2.427285 3.652687 3.163052 0.000000 5.243254 6.674413 4.946467 3.591811 5.942596 2.524515 4.863416 8.068081 7.314775 2.443632 7.725016 1.387479 3.618315 4.919350 2.852074 0.000000 5.021526 7.018791 8.004196 5.855231 4.482436 7.421929 6.096172 2.547818 3.928964 6.781802 1.530949 7.687130 6.347528 4.928393 7.182783 8.835634 0.000000 4.263065 8.026093 6.769456 3.762252 5.841601 4.111406 5.887687 7.736882 6.937764 2.380374 7.197242 2.745429 4.592296 4.538350 1.396603 2.429916 8.389549 0.000000 5.256710 7.858802 6.272436 4.158674 6.454079 3.721228 5.889670 8.482821 7.705846 2.772580 8.000300 2.373549 4.585915 5.255358 2.443270 1.394521 9.135124 1.398793 0.000000 5.579163 1.348164 1.229287 3.615468 4.007701 2.827277 1.368426 5.684097 5.218217 4.561513 6.157362 4.182754 2.303486 4.382445 5.946570 5.334914 7.035055 6.791433 6.543985 0.000000 7.691272 1.436610 2.635285 5.917276 5.777455 5.092533 3.550018 6.892363 6.667144 6.918781 7.592418 6.476725 4.653134 6.475280 8.302418 7.524588 8.190384 9.134210 8.803561 2.357575 0.000000 4.521160 6.418631 7.811248 5.587018 3.410071 7.406066 5.619945 1.097115 2.142479 6.778837 2.163130 7.797945 6.096745 4.333623 7.271525 9.103638 2.784279 8.647567 9.464963 6.644996 7.677872 0.000000 4.441833 4.831836 6.276897 4.751935 2.738141 6.216429 4.248504 1.097298 2.158878 6.053299 2.163535 6.833269 4.920280 3.831083 6.828234 8.175976 2.773314 8.161605 8.753467 5.118585 6.054555 1.757124 0.000000 3.709297 5.177803 6.489120 4.367693 2.074090 6.109060 4.260436 2.168321 1.093799 5.652878 3.504532 6.587981 4.773884 3.216639 6.310036 7.931170 4.712207 7.690573 8.399770 5.320990 6.503202 2.435823 2.500803 0.000000 2.441902 6.241205 7.107429 3.960548 2.070900 6.064136 4.774024 2.171012 1.090928 4.988244 2.804260 6.179429 4.837501 2.529374 5.299419 7.417546 4.231499 6.687200 7.615880 6.053524 7.653881 2.511567 3.068398 1.766448 0.000000 3.237829 7.126616 7.861118 4.745172 3.419980 6.720231 5.678079 2.156331 2.789612 5.550835 1.095511 6.717318 5.634209 3.538927 5.697831 7.840383 2.166153 6.971870 7.930958 6.893132 8.483127 2.509221 3.064112 3.768826 2.580678 0.000000 3.111823 5.744264 6.341252 3.718145 2.744622 5.377544 4.325441 2.157356 2.796968 4.627625 1.094974 5.561897 4.330707 2.891307 5.108129 6.734070 2.159212 6.347849 7.057482 5.439650 7.054265 3.064253 2.516865 3.808022 3.115778 1.749394 0.000000 3.160377 3.320029 4.172247 2.452836 1.022795 3.787631 1.861493 2.928224 2.166659 3.868456 3.621582 4.490090 2.429579 2.026943 4.910852 5.876604 4.847468 6.187998 6.593992 3.067559 4.755097 3.873708 2.775346 2.460641 2.996911 4.181220 3.188970 0.000000 2.294254 7.511605 6.860399 2.904004 4.305175 4.394673 5.288682 5.957368 5.127546 2.151474 5.454983 3.407202 4.197833 2.971670 1.077925 3.929979 6.762554 2.170353 3.427107 6.490341 8.815034 6.758445 6.566391 5.936581 4.698666 5.067054 4.794128 4.933647 0.000000 6.243937 6.820469 4.851207 4.414792 6.726636 2.857743 5.269026 8.861571 8.142336 3.425958 8.557163 2.157024 4.144879 5.812180 3.935067 1.083040 9.605534 3.419892 2.169398 5.475118 7.485297 9.919100 8.867913 8.706120 8.331368 8.755665 7.538538 6.529655 5.012948 0.000000 5.644129 7.730819 8.890012 6.700058 5.087646 8.368936 6.915114 2.814394 4.247580 7.664390 2.180367 8.635859 7.233362 5.636616 8.009551 9.806476 1.094845 9.250475 10.067697 7.859759 8.889527 2.604323 3.130623 4.889364 4.457527 2.533038 3.077014 5.507027 7.496130 10.604514 0.000000 5.296551 7.696264 8.448771 6.160838 5.139206 7.667390 6.638406 3.500836 4.742439 6.900891 2.181664 7.795491 6.724257 5.340614 7.168410 8.831594 1.093378 8.271320 9.029887 7.580664 8.851800 3.788121 3.779694 5.625252 4.914795 2.509402 2.501740 5.543931 6.744173 9.605449 1.767072 0.000000 5.565120 6.460714 7.560082 6.002350 4.649340 7.317159 5.838088 2.812169 4.246466 7.011059 2.179279 7.755385 6.254717 5.243202 7.590250 8.931185 1.094864 8.778272 9.381467 6.603303 7.519918 3.145941 2.589927 4.913930 4.784155 3.081394 2.523112 4.783349 7.305673 9.607577 1.766539 1.767268 0.000000 4.769718 9.065088 7.851716 4.683626 6.598915 5.193238 6.900189 8.354699 7.567927 3.362947 7.729428 3.828846 5.620673 5.263182 2.140013 3.404001 8.898253 1.083488 2.149068 7.849678 10.198506 9.201283 8.877019 8.348230 7.185119 7.369673 6.948320 7.050736 2.489956 4.308148 9.709765 8.703938 9.384114 0.000000 6.278958 8.800463 7.084148 5.240302 7.536954 4.643639 6.901171 9.545339 8.779908 3.855877 9.013857 3.360769 5.609708 6.330219 3.416140 2.145123 10.109464 2.152415 1.083451 7.467553 9.669621 10.523649 9.819714 9.475757 8.662250 8.916653 8.064699 7.670643 4.313948 2.495944 11.049872 9.944266 10.361159 2.467690 0.000000 8.055572 2.089042 2.630559 6.187813 6.267399 5.149050 3.914156 7.296855 7.214710 7.081235 7.812522 6.521003 4.882922 6.856924 8.462799 7.474203 8.285884 9.207861 8.784192 2.662088 1.091641 8.133904 6.432133 7.184693 8.198633 8.740382 7.191187 5.264466 9.038556 7.346514 9.053867 8.846728 7.550273 10.278506 9.599852 0.000000 8.071023 2.089013 2.630818 6.188862 6.256896 5.149795 3.913414 7.634230 7.224081 7.083659 8.371905 6.523005 4.883053 6.861666 8.465679 7.476321 9.085809 9.210861 8.786891 2.661832 1.091634 8.425122 6.871879 7.001654 8.153109 9.198288 7.805577 5.252299 9.041922 7.348117 9.790282 9.745436 8.476908 10.281817 9.602627 1.777425 0.000000 8.197870 2.018674 3.694158 6.624668 6.123258 6.044976 4.242596 6.924391 6.807713 7.734115 7.757116 7.413442 5.454434 6.992692 9.098499 8.519730 8.252154 10.013108 9.766190 3.233594 1.088213 7.590638 6.006954 6.523432 7.842996 8.688918 7.353578 5.113843 9.525906 8.530799 8.847841 8.994270 7.523742 11.062050 10.663134 1.791535 1.791514 0.000000 5.465029 3.909393 1.984818 3.169775 4.920828 1.015191 2.684439 7.003651 6.367945 3.241269 7.049080 2.186993 2.053524 4.537599 4.524200 2.963879 8.051950 4.921054 4.306499 2.573186 4.592379 8.064444 6.739601 6.746009 6.887692 7.539052 6.099594 4.359001 5.392227 2.922553 9.011548 8.317058 7.828608 6.002104 5.099392 4.548045 4.548572 5.620284 0.000000 C14H18N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2977004 0.2474047 0.1488037 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= 570 RedAO= T EigKep= 1.45D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.39D-07 NBFU= 568 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= 586 586 586 586 586 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.398792304983 -989.398792305 1 9.853579146953e+02 -5.680222844109e+03 2.019141307064e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323910924 LenY= 11323561052 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12071 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 760000000 NMat= 117 IRICut= 292 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 74.02% of shell-pairs survive, threshold= 0.20 IRatSp=74. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 3.78D-14 1.00D-09 XBig12= 2.57D+02 8.23D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.78D-14 1.00D-09 XBig12= 6.91D+01 1.68D+00. 117 vectors produced by pass 2 Test12= 3.78D-14 1.00D-09 XBig12= 6.32D-01 8.01D-02. 117 vectors produced by pass 3 Test12= 3.78D-14 1.00D-09 XBig12= 2.89D-03 4.21D-03. 117 vectors produced by pass 4 Test12= 3.78D-14 1.00D-09 XBig12= 6.51D-06 2.22D-04. 102 vectors produced by pass 5 Test12= 3.78D-14 1.00D-09 XBig12= 1.05D-08 6.88D-06. 37 vectors produced by pass 6 Test12= 3.78D-14 1.00D-09 XBig12= 1.26D-11 5.67D-07. 3 vectors produced by pass 7 Test12= 3.78D-14 1.00D-09 XBig12= 1.59D-14 2.51D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 727 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.805 -33.880 247.496 17.464 6.452 137.959 357.175 -44.057 369.028 36.580 18.242 205.445 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT28326.800S Wed Mar 16 07:49:16 2022 -19.16873 -19.11168 -19.10072 -14.39802 -14.38413 -14.33842 -14.31445 -10.32644 -10.31962 -10.31906 -10.23791 -10.23623 -10.22645 -10.20849 -10.19619 -10.18940 -10.18882 -10.18545 -10.17063 -10.16367 -10.15740 -1.11769 -1.08477 -1.05211 -1.02238 -0.95012 -0.93414 -0.92407 -0.86613 -0.79909 -0.77093 -0.76723 -0.74077 -0.73073 -0.69721 -0.65918 -0.64919 -0.63428 -0.59887 -0.59497 -0.58660 -0.55624 -0.55030 -0.54775 -0.52665 -0.50973 -0.49200 -0.48679 -0.48273 -0.47040 -0.46360 -0.45907 -0.45597 -0.44958 -0.43980 -0.43783 -0.42295 -0.42229 -0.41410 -0.39056 -0.38812 -0.37555 -0.37461 -0.37146 -0.36927 -0.35240 -0.34189 -0.33505 -0.33232 -0.32963 -0.31233 -0.30802 -0.29028 -0.27956 -0.26928 -0.25593 -0.23389 -0.04682 -0.02427 -0.00772 -0.00363 0.00523 0.01059 0.01609 0.01767 0.02208 0.02678 0.03691 0.03821 0.04283 0.04368 0.04648 0.05123 0.05227 0.05791 0.06151 0.06277 0.06822 0.07359 0.07557 0.07782 0.08053 0.08418 0.08703 0.09411 0.09957 0.10033 0.10855 0.11210 0.11648 0.12079 0.12396 0.12726 0.12830 0.13255 0.13911 0.14125 0.14461 0.14559 0.14961 0.15120 0.15388 0.15648 0.15937 0.16421 0.16606 0.17189 0.17284 0.17489 0.17727 0.18294 0.18471 0.18792 0.18982 0.19319 0.19481 0.19780 0.19923 0.20087 0.20561 0.20965 0.21131 0.21476 0.21866 0.21985 0.22342 0.22608 0.22927 0.23203 0.23412 0.24061 0.24375 0.24476 0.24544 0.25248 0.25546 0.26034 0.26274 0.26522 0.26695 0.27112 0.27431 0.27807 0.28225 0.28472 0.28679 0.29076 0.29757 0.30224 0.30775 0.30965 0.31142 0.31663 0.31706 0.32197 0.32371 0.33076 0.33359 0.34128 0.34483 0.34975 0.35111 0.35447 0.35986 0.36467 0.38029 0.38598 0.38932 0.39684 0.40347 0.40874 0.41840 0.42380 0.42798 0.43635 0.43915 0.44610 0.45062 0.45913 0.46985 0.47047 0.47317 0.48911 0.49290 0.50509 0.51239 0.51695 0.52183 0.52552 0.53129 0.53541 0.54210 0.54958 0.55517 0.56082 0.56847 0.57478 0.57647 0.57806 0.58878 0.59999 0.60343 0.60601 0.61423 0.61819 0.62644 0.63511 0.63991 0.64296 0.64384 0.65573 0.65945 0.66840 0.67074 0.67856 0.68661 0.68788 0.69620 0.69824 0.70466 0.71115 0.71387 0.71943 0.72423 0.73018 0.73430 0.73758 0.74258 0.74669 0.75299 0.75740 0.77277 0.77554 0.77921 0.78141 0.80240 0.81013 0.81590 0.83321 0.84362 0.85114 0.85685 0.86869 0.87773 0.88635 0.90202 0.90935 0.91680 0.92207 0.92402 0.94259 0.95087 0.96258 0.96738 0.97896 0.98225 0.99052 0.99917 1.00730 1.01329 1.01977 1.02301 1.02909 1.03406 1.04617 1.06247 1.06725 1.07153 1.08132 1.09013 1.09455 1.10607 1.11951 1.12263 1.12740 1.14194 1.14902 1.15350 1.16473 1.18004 1.18966 1.19223 1.19575 1.22051 1.23513 1.24095 1.25520 1.27735 1.29138 1.29879 1.31100 1.32221 1.33235 1.34851 1.35839 1.36586 1.38016 1.38916 1.39875 1.41303 1.42755 1.43391 1.45521 1.46453 1.46789 1.49455 1.50882 1.51385 1.52138 1.52873 1.54042 1.54371 1.54494 1.54737 1.55579 1.55800 1.56361 1.56732 1.57142 1.58986 1.60005 1.60302 1.61051 1.62268 1.62752 1.63778 1.64727 1.64860 1.65767 1.67491 1.68315 1.68641 1.68879 1.69204 1.70301 1.71780 1.72454 1.73580 1.73944 1.74335 1.74553 1.75015 1.75810 1.78842 1.79916 1.81297 1.82021 1.83526 1.84691 1.86491 1.86676 1.87110 1.87443 1.88492 1.89060 1.89503 1.90981 1.91274 1.92556 1.93985 1.94537 1.95244 1.97489 1.98385 2.00283 2.00858 2.02633 2.04104 2.05590 2.05944 2.08023 2.10012 2.10464 2.11354 2.13330 2.14019 2.14301 2.17190 2.17971 2.19715 2.20274 2.20546 2.21104 2.22684 2.25057 2.27360 2.28930 2.30408 2.31168 2.32733 2.33793 2.35093 2.38444 2.38956 2.41203 2.41890 2.42755 2.43215 2.43457 2.45994 2.47215 2.48238 2.49166 2.51255 2.51793 2.52709 2.53807 2.54051 2.54430 2.54999 2.56453 2.58064 2.59267 2.60510 2.61815 2.62297 2.63310 2.64734 2.65183 2.67058 2.67237 2.69217 2.70522 2.70810 2.71495 2.72078 2.72763 2.73247 2.74656 2.75239 2.76114 2.77053 2.78287 2.78766 2.80464 2.81282 2.81560 2.82047 2.82571 2.84067 2.84377 2.86415 2.86961 2.87688 2.88936 2.90155 2.90897 2.92005 2.92375 2.94275 2.95722 2.96051 2.96746 2.98442 3.00139 3.01002 3.03444 3.04348 3.05432 3.07074 3.08263 3.11970 3.14195 3.20407 3.21718 3.24968 3.26121 3.31003 3.32177 3.35802 3.36379 3.37238 3.39871 3.41455 3.43887 3.46509 3.49329 3.52646 3.54741 3.56862 3.61601 3.63817 3.65104 3.66859 3.71374 3.75024 3.76959 3.78545 3.81019 3.81990 3.82459 3.84089 3.86250 3.87419 3.89763 3.90004 3.92304 3.93795 3.96569 3.97092 4.03056 4.05030 4.06326 4.09816 4.11974 4.12853 4.21487 4.21939 4.34873 4.46725 4.70338 4.78092 4.83672 4.89081 4.95176 4.97849 5.04493 5.09290 5.10251 5.18188 5.27581 5.33985 5.35237 5.44349 5.71393 5.84050 5.89701 23.61687 23.82287 23.85614 23.87604 23.88540 23.90971 23.91291 23.93166 23.94578 23.96191 23.97956 24.05766 24.09301 24.18147 35.52161 35.64497 35.69815 35.72982 49.92595 50.01134 50.06743 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.323849 -0.083265 -0.319271 -0.167342 -0.227065 -0.288462 -0.590819 -0.165602 -0.123056 1.042152 -0.104182 0.346802 0.430747 -0.175880 -0.542041 -0.673729 -0.581818 -0.451002 -0.177846 0.129339 -0.083107 0.140004 0.146085 0.153294 0.175283 0.152783 0.148490 0.407435 0.170797 0.120618 0.132396 0.138765 0.132806 0.132186 0.131033 0.156717 0.156707 0.155963 0.377936 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N N N N C C C C C C C C C C C C C C -0.323849 -0.083265 -0.319271 -0.167342 0.180370 0.089474 -0.590819 0.120486 0.205522 1.042152 0.197091 0.346802 0.430747 -0.175880 -0.371244 -0.553110 -0.177852 -0.318816 -0.046813 0.129339 0.386281 -0.00000 1.33604141e-01 5.64941108e-01 1.85060298e-01 2.58804761e+02 -3.38797244e+01 2.47496400e+02 1.74643131e+01 6.45179665e+00 1.37958682e+02 -1.9472 -1.1695 0.0003 0.0003 0.0005 2.8816 13.9826 28.6745 52.0755 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.9505 28.6709 52.0752 62.2746 74.2908 79.2930 92.0932 92.8519 127.5227 133.1274 158.6349 173.1769 219.1896 240.2915 252.4787 259.0436 270.3311 291.9939 314.1541 346.7715 351.7566 389.7927 408.1170 416.3387 432.1928 529.9713 556.2507 574.7299 634.0534 652.7490 667.9665 707.9132 736.2952 743.0525 751.6997 756.9800 760.4161 767.2061 778.1613 804.1925 805.7492 840.7850 866.4316 876.2028 894.0217 942.8923 952.0704 963.9118 991.2189 991.5090 998.0513 1036.4216 1046.2662 1070.0652 1106.5713 1130.1265 1135.1612 1158.6009 1175.0146 1175.6927 1188.2405 1209.0610 1215.7063 1238.5896 1269.0516 1270.9772 1291.8189 1298.9212 1329.6048 1339.2502 1352.3814 1358.3877 1397.5588 1400.3078 1409.5556 1414.7475 1416.4170 1474.8119 1484.1405 1484.3120 1493.4672 1494.7886 1498.8780 1499.0933 1501.5579 1508.1609 1511.1565 1612.6408 1638.1512 1645.8812 1664.5391 1686.3651 1779.1675 3001.6688 3014.2117 3023.0679 3029.4436 3040.7443 3043.2175 3053.6786 3079.4262 3083.6377 3105.5005 3111.2720 3147.7678 3172.5370 3185.4735 3196.3336 3253.8473 3357.1653 3535.4026 3.9681 4.5186 4.8247 6.2876 5.2032 1.6444 4.9505 3.9815 2.9504 2.8936 1.4553 3.6335 5.5122 3.8516 1.2781 2.7243 6.1971 4.5363 5.4611 4.0395 4.5362 4.1363 5.8593 6.8299 3.3015 2.5122 6.5288 4.0386 6.4103 6.5852 1.1271 3.3550 5.8713 2.6576 2.5991 1.3854 1.6534 3.1850 2.1619 4.9048 3.9816 2.8670 1.3597 1.4983 3.9470 2.8463 1.3506 4.2642 1.2789 2.0489 2.1098 2.6752 2.4409 3.8776 3.8321 1.9732 2.4162 2.7486 1.2768 2.1232 1.1431 1.5825 2.0260 2.4878 1.3764 2.1593 3.0655 1.4822 2.7178 1.1297 1.2930 3.0945 3.2678 1.3770 1.5149 5.4537 1.2601 1.2308 1.0458 1.0772 1.0916 1.0595 1.1054 2.4340 1.0391 1.0813 2.8459 1.6048 6.8903 7.4894 6.5481 8.5092 10.3304 1.0589 1.0365 1.0619 1.0959 1.0301 1.0689 1.1025 1.1033 1.1005 1.0996 1.1069 1.1059 1.0868 1.0914 1.0966 1.0934 1.0834 1.0818 0.0005 0.0022 0.0077 0.0144 0.0169 0.0061 0.0247 0.0202 0.0283 0.0302 0.0216 0.0642 0.1560 0.1310 0.0480 0.1077 0.2668 0.2279 0.3176 0.2862 0.3307 0.3703 0.5750 0.6975 0.3633 0.4157 1.1902 0.7860 1.5184 1.6531 0.2963 0.9906 1.8754 0.8645 0.8653 0.4677 0.5633 1.1046 0.7713 1.8689 1.5230 1.1941 0.6014 0.6777 1.8587 1.4909 0.7213 2.3343 0.7403 1.1867 1.2382 1.6931 1.5743 2.6160 2.7647 1.4848 1.8344 2.1738 1.0386 1.7292 0.9509 1.3630 1.7642 2.2486 1.3060 2.0551 3.0141 1.4734 2.8309 1.1938 1.3933 3.3642 3.7605 1.5908 1.7734 6.4314 1.4894 1.5773 1.3572 1.3983 1.4345 1.3949 1.4632 3.2228 1.3803 1.4490 3.8291 2.4589 10.8943 11.9534 10.6893 14.2574 19.2663 5.6210 5.5483 5.7176 5.9260 5.6118 5.8327 6.0571 6.1641 6.1657 6.2483 6.3130 6.4561 6.4451 6.5249 6.6012 6.8204 7.1941 7.9667 0.0343 0.8199 0.7540 4.0680 0.4081 0.4010 0.0283 0.2450 1.3491 3.0512 0.4397 3.2355 2.5670 0.6746 1.9533 5.9950 1.8610 2.6829 11.2396 9.5955 6.7559 25.7524 8.2444 4.9239 1.9824 3.2005 0.6575 1.7179 4.1043 9.3897 66.3290 29.9599 19.3582 1.6187 17.2330 7.5773 100.0743 2.9347 4.9711 24.5390 34.9988 10.7449 0.2156 0.5958 1.1421 2.1927 2.8831 2.4476 0.3547 5.8308 3.7197 14.3899 9.8400 8.5483 6.7532 21.0106 117.9887 316.7435 0.7243 39.1030 2.6704 11.5975 72.5547 225.4207 0.8292 75.3625 364.1824 24.5610 521.8951 22.9465 5.0564 266.6112 173.7911 26.7644 9.3190 36.6745 5.9498 105.5782 10.6917 11.4758 17.6593 4.1958 0.7873 100.3969 7.7260 8.8278 2.1180 492.7514 30.0437 358.3191 685.4731 281.4449 435.9325 15.9810 38.4141 34.4079 6.5557 48.6518 52.8624 15.5225 73.7513 36.2184 14.0435 21.8354 17.8493 1.5498 10.5241 10.2786 4.2908 383.2107 198.1905 0.05 -0.05 0.01 -0.06 -0.08 0.05 -0.06 -0.04 0.06 0.03 -0.03 -0.02 0.04 -0.06 -0.06 -0.01 -0.02 0.01 -0.02 -0.05 0.01 0.01 0.06 -0.06 0.04 -0.07 -0.04 0.04 -0.01 -0.02 -0.04 0.17 0.04 0.01 -0.00 -0.00 -0.00 -0.04 0.00 0.04 -0.05 -0.02 0.06 0.00 -0.04 0.02 0.02 -0.01 -0.06 0.33 0.03 0.07 0.02 -0.05 0.04 0.03 -0.03 -0.05 -0.06 0.04 -0.09 -0.08 0.08 0.01 0.04 -0.04 0.02 0.11 -0.17 0.07 -0.15 -0.11 0.04 -0.12 0.07 -0.06 0.13 0.15 -0.04 0.19 0.02 0.03 -0.06 -0.06 0.08 -0.01 -0.06 0.00 0.03 0.01 -0.07 0.32 0.06 -0.10 0.40 0.10 -0.04 0.38 -0.08 0.09 0.03 -0.06 0.05 0.05 -0.03 -0.10 -0.10 0.08 -0.10 -0.05 0.09 -0.10 -0.10 0.08 -0.03 -0.02 0.03 -0.01 0.02 -0.13 -0.01 0.01 -0.05 -0.04 -0.02 0.07 -0.01 0.01 -0.09 -0.01 0.02 -0.12 -0.04 -0.02 0.04 -0.01 0.01 -0.08 0.07 0.01 0.06 -0.03 0.01 -0.02 -0.03 -0.01 -0.03 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AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 16-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H18N4O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/gas #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction benomyl CONF17 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 5.6000000 5.6000000 5.6000000 4.5500000 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 591 A 570 A 570 900 591 77 77 1686.3610830075 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0362529636 0.000000 6.275857 0.000000 6.326029 2.255984 0.000000 2.299299 4.608617 4.149795 0.000000 2.286511 4.341888 5.041371 2.353058 0.000000 4.490756 4.156841 2.658676 2.215147 4.186805 0.000000 4.218935 2.224771 2.335141 2.384808 2.707348 2.412357 0.000000 3.755994 5.582242 6.818251 4.577752 2.492534 6.345600 4.619207 0.000000 2.850556 5.274013 6.337592 3.733005 1.459651 5.644288 4.019649 1.533774 0.000000 2.818387 5.724270 4.772899 1.415813 3.682134 2.244194 3.539506 5.789920 4.964749 0.000000 3.547152 6.284475 7.156062 4.541106 3.079087 6.325871 5.045209 1.531662 2.568307 5.513305 0.000000 4.169418 5.487954 4.033700 2.261271 4.592857 1.389418 3.541156 6.757027 5.993383 1.402891 6.528619 0.000000 3.615529 3.446909 2.756290 1.393743 2.876513 1.358438 1.311870 5.051606 4.330601 2.279781 5.188642 2.260336 0.000000 1.216803 5.060835 5.187130 1.450801 1.343035 3.631898 3.016578 3.411649 2.450574 2.523608 3.470880 3.657408 2.558525 0.000000 2.882653 7.082807 6.151957 2.571494 4.484432 3.566151 4.874752 6.371794 5.544011 1.391381 5.911345 2.427285 3.652687 3.163052 0.000000 5.243254 6.674413 4.946467 3.591811 5.942596 2.524515 4.863416 8.068081 7.314775 2.443632 7.725016 1.387479 3.618315 4.919350 2.852074 0.000000 5.021526 7.018791 8.004196 5.855231 4.482436 7.421929 6.096172 2.547818 3.928964 6.781802 1.530949 7.687130 6.347528 4.928393 7.182783 8.835634 0.000000 4.263065 8.026093 6.769456 3.762252 5.841601 4.111406 5.887687 7.736882 6.937764 2.380374 7.197242 2.745429 4.592296 4.538350 1.396603 2.429916 8.389549 0.000000 5.256710 7.858802 6.272436 4.158674 6.454079 3.721228 5.889670 8.482821 7.705846 2.772580 8.000300 2.373549 4.585915 5.255358 2.443270 1.394521 9.135124 1.398793 0.000000 5.579163 1.348164 1.229287 3.615468 4.007701 2.827277 1.368426 5.684097 5.218217 4.561513 6.157362 4.182754 2.303486 4.382445 5.946570 5.334914 7.035055 6.791433 6.543985 0.000000 7.691272 1.436610 2.635285 5.917276 5.777455 5.092533 3.550018 6.892363 6.667144 6.918781 7.592418 6.476725 4.653134 6.475280 8.302418 7.524588 8.190384 9.134210 8.803561 2.357575 0.000000 4.521160 6.418631 7.811248 5.587018 3.410071 7.406066 5.619945 1.097115 2.142479 6.778837 2.163130 7.797945 6.096745 4.333623 7.271525 9.103638 2.784279 8.647567 9.464963 6.644996 7.677872 0.000000 4.441833 4.831836 6.276897 4.751935 2.738141 6.216429 4.248504 1.097298 2.158878 6.053299 2.163535 6.833269 4.920280 3.831083 6.828234 8.175976 2.773314 8.161605 8.753467 5.118585 6.054555 1.757124 0.000000 3.709297 5.177803 6.489120 4.367693 2.074090 6.109060 4.260436 2.168321 1.093799 5.652878 3.504532 6.587981 4.773884 3.216639 6.310036 7.931170 4.712207 7.690573 8.399770 5.320990 6.503202 2.435823 2.500803 0.000000 2.441902 6.241205 7.107429 3.960548 2.070900 6.064136 4.774024 2.171012 1.090928 4.988244 2.804260 6.179429 4.837501 2.529374 5.299419 7.417546 4.231499 6.687200 7.615880 6.053524 7.653881 2.511567 3.068398 1.766448 0.000000 3.237829 7.126616 7.861118 4.745172 3.419980 6.720231 5.678079 2.156331 2.789612 5.550835 1.095511 6.717318 5.634209 3.538927 5.697831 7.840383 2.166153 6.971870 7.930958 6.893132 8.483127 2.509221 3.064112 3.768826 2.580678 0.000000 3.111823 5.744264 6.341252 3.718145 2.744622 5.377544 4.325441 2.157356 2.796968 4.627625 1.094974 5.561897 4.330707 2.891307 5.108129 6.734070 2.159212 6.347849 7.057482 5.439650 7.054265 3.064253 2.516865 3.808022 3.115778 1.749394 0.000000 3.160377 3.320029 4.172247 2.452836 1.022795 3.787631 1.861493 2.928224 2.166659 3.868456 3.621582 4.490090 2.429579 2.026943 4.910852 5.876604 4.847468 6.187998 6.593992 3.067559 4.755097 3.873708 2.775346 2.460641 2.996911 4.181220 3.188970 0.000000 2.294254 7.511605 6.860399 2.904004 4.305175 4.394673 5.288682 5.957368 5.127546 2.151474 5.454983 3.407202 4.197833 2.971670 1.077925 3.929979 6.762554 2.170353 3.427107 6.490341 8.815034 6.758445 6.566391 5.936581 4.698666 5.067054 4.794128 4.933647 0.000000 6.243937 6.820469 4.851207 4.414792 6.726636 2.857743 5.269026 8.861571 8.142336 3.425958 8.557163 2.157024 4.144879 5.812180 3.935067 1.083040 9.605534 3.419892 2.169398 5.475118 7.485297 9.919100 8.867913 8.706120 8.331368 8.755665 7.538538 6.529655 5.012948 0.000000 5.644129 7.730819 8.890012 6.700058 5.087646 8.368936 6.915114 2.814394 4.247580 7.664390 2.180367 8.635859 7.233362 5.636616 8.009551 9.806476 1.094845 9.250475 10.067697 7.859759 8.889527 2.604323 3.130623 4.889364 4.457527 2.533038 3.077014 5.507027 7.496130 10.604514 0.000000 5.296551 7.696264 8.448771 6.160838 5.139206 7.667390 6.638406 3.500836 4.742439 6.900891 2.181664 7.795491 6.724257 5.340614 7.168410 8.831594 1.093378 8.271320 9.029887 7.580664 8.851800 3.788121 3.779694 5.625252 4.914795 2.509402 2.501740 5.543931 6.744173 9.605449 1.767072 0.000000 5.565120 6.460714 7.560082 6.002350 4.649340 7.317159 5.838088 2.812169 4.246466 7.011059 2.179279 7.755385 6.254717 5.243202 7.590250 8.931185 1.094864 8.778272 9.381467 6.603303 7.519918 3.145941 2.589927 4.913930 4.784155 3.081394 2.523112 4.783349 7.305673 9.607577 1.766539 1.767268 0.000000 4.769718 9.065088 7.851716 4.683626 6.598915 5.193238 6.900189 8.354699 7.567927 3.362947 7.729428 3.828846 5.620673 5.263182 2.140013 3.404001 8.898253 1.083488 2.149068 7.849678 10.198506 9.201283 8.877019 8.348230 7.185119 7.369673 6.948320 7.050736 2.489956 4.308148 9.709765 8.703938 9.384114 0.000000 6.278958 8.800463 7.084148 5.240302 7.536954 4.643639 6.901171 9.545339 8.779908 3.855877 9.013857 3.360769 5.609708 6.330219 3.416140 2.145123 10.109464 2.152415 1.083451 7.467553 9.669621 10.523649 9.819714 9.475757 8.662250 8.916653 8.064699 7.670643 4.313948 2.495944 11.049872 9.944266 10.361159 2.467690 0.000000 8.055572 2.089042 2.630559 6.187813 6.267399 5.149050 3.914156 7.296855 7.214710 7.081235 7.812522 6.521003 4.882922 6.856924 8.462799 7.474203 8.285884 9.207861 8.784192 2.662088 1.091641 8.133904 6.432133 7.184693 8.198633 8.740382 7.191187 5.264466 9.038556 7.346514 9.053867 8.846728 7.550273 10.278506 9.599852 0.000000 8.071023 2.089013 2.630818 6.188862 6.256896 5.149795 3.913414 7.634230 7.224081 7.083659 8.371905 6.523005 4.883053 6.861666 8.465679 7.476321 9.085809 9.210861 8.786891 2.661832 1.091634 8.425122 6.871879 7.001654 8.153109 9.198288 7.805577 5.252299 9.041922 7.348117 9.790282 9.745436 8.476908 10.281817 9.602627 1.777425 0.000000 8.197870 2.018674 3.694158 6.624668 6.123258 6.044976 4.242596 6.924391 6.807713 7.734115 7.757116 7.413442 5.454434 6.992692 9.098499 8.519730 8.252154 10.013108 9.766190 3.233594 1.088213 7.590638 6.006954 6.523432 7.842996 8.688918 7.353578 5.113843 9.525906 8.530799 8.847841 8.994270 7.523742 11.062050 10.663134 1.791535 1.791514 0.000000 5.465029 3.909393 1.984818 3.169775 4.920828 1.015191 2.684439 7.003651 6.367945 3.241269 7.049080 2.186993 2.053524 4.537599 4.524200 2.963879 8.051950 4.921054 4.306499 2.573186 4.592379 8.064444 6.739601 6.746009 6.887692 7.539052 6.099594 4.359001 5.392227 2.922553 9.011548 8.317058 7.828608 6.002104 5.099392 4.548045 4.548572 5.620284 0.000000 C14H18N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2977004 0.2474047 0.1488037 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= 570 RedAO= T EigKep= 1.45D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.39D-07 NBFU= 568 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= 586 586 586 586 586 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.398792305029 -989.398792305 1 9.853579172631e+02 -5.680222845078e+03 2.019141305466e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323910924 LenY= 11323561052 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. PT195.300S Wed Mar 16 07:49:40 2022 -19.16873 -19.11168 -19.10072 -14.39802 -14.38413 -14.33842 -14.31445 -10.32644 -10.31962 -10.31906 -10.23791 -10.23623 -10.22645 -10.20849 -10.19619 -10.18940 -10.18882 -10.18544 -10.17063 -10.16367 -10.15740 -1.11769 -1.08477 -1.05211 -1.02238 -0.95012 -0.93414 -0.92407 -0.86613 -0.79909 -0.77093 -0.76723 -0.74077 -0.73073 -0.69721 -0.65918 -0.64919 -0.63428 -0.59887 -0.59497 -0.58660 -0.55624 -0.55030 -0.54775 -0.52665 -0.50973 -0.49200 -0.48679 -0.48273 -0.47040 -0.46360 -0.45907 -0.45597 -0.44958 -0.43980 -0.43783 -0.42295 -0.42229 -0.41410 -0.39056 -0.38812 -0.37555 -0.37461 -0.37146 -0.36927 -0.35240 -0.34189 -0.33505 -0.33232 -0.32963 -0.31233 -0.30802 -0.29028 -0.27956 -0.26928 -0.25593 -0.23389 -0.04682 -0.02427 -0.00772 -0.00363 0.00523 0.01059 0.01609 0.01767 0.02208 0.02678 0.03691 0.03821 0.04283 0.04368 0.04648 0.05123 0.05227 0.05791 0.06151 0.06277 0.06822 0.07359 0.07557 0.07782 0.08053 0.08418 0.08703 0.09411 0.09957 0.10033 0.10855 0.11210 0.11648 0.12079 0.12396 0.12726 0.12830 0.13255 0.13911 0.14125 0.14461 0.14559 0.14961 0.15120 0.15388 0.15648 0.15937 0.16421 0.16606 0.17189 0.17284 0.17489 0.17727 0.18294 0.18471 0.18792 0.18982 0.19319 0.19481 0.19780 0.19923 0.20087 0.20561 0.20965 0.21131 0.21476 0.21866 0.21985 0.22342 0.22608 0.22927 0.23203 0.23412 0.24061 0.24375 0.24476 0.24544 0.25248 0.25546 0.26034 0.26274 0.26522 0.26695 0.27112 0.27431 0.27807 0.28225 0.28472 0.28679 0.29076 0.29757 0.30224 0.30775 0.30965 0.31142 0.31663 0.31706 0.32197 0.32371 0.33076 0.33359 0.34128 0.34483 0.34975 0.35111 0.35447 0.35986 0.36467 0.38029 0.38598 0.38932 0.39684 0.40347 0.40874 0.41840 0.42380 0.42798 0.43635 0.43915 0.44610 0.45062 0.45913 0.46985 0.47047 0.47317 0.48911 0.49290 0.50509 0.51239 0.51695 0.52183 0.52552 0.53129 0.53541 0.54210 0.54958 0.55517 0.56082 0.56847 0.57478 0.57647 0.57806 0.58878 0.59999 0.60343 0.60601 0.61423 0.61819 0.62644 0.63511 0.63991 0.64296 0.64384 0.65573 0.65945 0.66840 0.67074 0.67856 0.68661 0.68788 0.69620 0.69824 0.70466 0.71115 0.71387 0.71943 0.72423 0.73018 0.73430 0.73758 0.74258 0.74669 0.75299 0.75740 0.77277 0.77554 0.77921 0.78141 0.80240 0.81013 0.81590 0.83321 0.84362 0.85114 0.85685 0.86869 0.87773 0.88635 0.90202 0.90935 0.91680 0.92207 0.92402 0.94259 0.95087 0.96258 0.96738 0.97896 0.98225 0.99052 0.99917 1.00730 1.01329 1.01977 1.02301 1.02909 1.03406 1.04617 1.06247 1.06725 1.07153 1.08132 1.09013 1.09455 1.10607 1.11951 1.12263 1.12740 1.14194 1.14902 1.15350 1.16473 1.18004 1.18966 1.19223 1.19575 1.22051 1.23513 1.24095 1.25520 1.27735 1.29138 1.29879 1.31100 1.32221 1.33235 1.34851 1.35839 1.36586 1.38016 1.38916 1.39875 1.41303 1.42755 1.43391 1.45521 1.46453 1.46789 1.49455 1.50882 1.51385 1.52138 1.52873 1.54042 1.54371 1.54494 1.54737 1.55579 1.55800 1.56361 1.56732 1.57142 1.58986 1.60005 1.60302 1.61051 1.62268 1.62752 1.63778 1.64727 1.64860 1.65767 1.67491 1.68315 1.68641 1.68879 1.69204 1.70301 1.71780 1.72454 1.73580 1.73944 1.74335 1.74553 1.75015 1.75810 1.78842 1.79916 1.81297 1.82021 1.83526 1.84691 1.86491 1.86676 1.87110 1.87443 1.88492 1.89060 1.89503 1.90981 1.91274 1.92556 1.93985 1.94537 1.95244 1.97489 1.98385 2.00283 2.00858 2.02633 2.04104 2.05590 2.05944 2.08023 2.10012 2.10464 2.11354 2.13330 2.14019 2.14301 2.17190 2.17971 2.19715 2.20274 2.20546 2.21104 2.22684 2.25057 2.27360 2.28930 2.30408 2.31168 2.32733 2.33793 2.35093 2.38444 2.38956 2.41203 2.41891 2.42755 2.43215 2.43457 2.45994 2.47215 2.48238 2.49166 2.51255 2.51793 2.52709 2.53807 2.54051 2.54430 2.54999 2.56453 2.58064 2.59267 2.60510 2.61815 2.62297 2.63310 2.64734 2.65183 2.67058 2.67237 2.69217 2.70522 2.70810 2.71495 2.72078 2.72763 2.73247 2.74656 2.75239 2.76114 2.77053 2.78287 2.78766 2.80464 2.81282 2.81560 2.82047 2.82571 2.84067 2.84377 2.86415 2.86961 2.87688 2.88936 2.90155 2.90897 2.92005 2.92375 2.94275 2.95722 2.96051 2.96746 2.98442 3.00139 3.01002 3.03444 3.04348 3.05432 3.07074 3.08263 3.11970 3.14195 3.20407 3.21718 3.24968 3.26121 3.31003 3.32177 3.35802 3.36379 3.37238 3.39871 3.41455 3.43887 3.46509 3.49329 3.52646 3.54741 3.56862 3.61601 3.63817 3.65104 3.66859 3.71374 3.75024 3.76959 3.78545 3.81019 3.81990 3.82459 3.84089 3.86250 3.87419 3.89763 3.90004 3.92304 3.93795 3.96569 3.97092 4.03056 4.05030 4.06326 4.09816 4.11974 4.12853 4.21487 4.21939 4.34873 4.46725 4.70338 4.78092 4.83672 4.89081 4.95176 4.97849 5.04493 5.09290 5.10251 5.18188 5.27581 5.33985 5.35237 5.44349 5.71393 5.84050 5.89701 23.61687 23.82287 23.85614 23.87604 23.88540 23.90971 23.91291 23.93166 23.94578 23.96191 23.97956 24.05766 24.09301 24.18147 35.52161 35.64498 35.69815 35.72982 49.92595 50.01134 50.06743 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.323850 -0.083264 -0.319272 -0.167342 -0.227065 -0.288462 -0.590819 -0.165602 -0.123056 1.042152 -0.104182 0.346801 0.430746 -0.175879 -0.542040 -0.673729 -0.581818 -0.451001 -0.177846 0.129339 -0.083107 0.140004 0.146085 0.153294 0.175283 0.152783 0.148490 0.407435 0.170797 0.120618 0.132396 0.138765 0.132806 0.132186 0.131033 0.156717 0.156707 0.155963 0.377936 -0.00000 0.3396 1.4359 0.4704 1.5487 -109.8748 -123.1940 -127.0516 -4.1209 3.8958 -1.2203 10.1654 -3.1539 -7.0115 -4.1209 3.8958 -1.2203 28.9581 82.3458 -8.0854 -21.5975 -4.5768 2.7138 -13.8348 16.3114 1.1411 -4.4830 -5044.3509 -3700.6983 -640.3335 -20.6161 157.4130 -249.4960 -14.1410 13.6350 18.9086 -1466.1114 -1034.0319 -796.0434 28.5259 -12.1602 17.4627 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GANDULLAS PAULAPLA 16-Mar-2022 0 Wavefunction benomyl CONF17 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.3987923 RMSD=8.106e-09 Dipole=0.0505714,0.5916984,-0.1363351 Quadrupole=8.2775148,-3.2079267,-5.0695881,-0.6817908,3.2805828,0.1162003 PG=C01 [X(C14H18N4O3)] 0 -0.3511927703 -2.5433281507 0.7121497236 0 2.4563279117 3.0634569939 0.4510563599 0 0.3639492848 3.6872672565 -0.1166387725 0 -0.6895290329 -0.3021361245 0.3256735665 0 1.4198136101 -1.1205948251 0.9719558552 0 -1.4279472385 1.7241924214 -0.1799018099 0 0.9045054801 1.4707914903 0.3812740291 0 3.3550935948 -2.4355585798 0.1127183116 0 2.4121300051 -2.1437527038 1.2866570144 0 -2.0703948421 -0.4153858056 0.0342784998 0 2.6511139188 -3.0194136932 -1.115905061 0 -2.5224459745 0.8744285156 -0.2821582524 0 -0.3164961396 1.0333058084 0.1843866658 0 0.1450833901 -1.4326227937 0.6865699867 0 -2.9464172457 -1.4962838423 0.0206341687 0 -3.8430218879 1.1345292458 -0.6190911309 0 3.6179383108 -3.3017674085 -2.2688722253 0 -4.2762917815 -1.2374646233 -0.318405043 0 -4.7207487925 0.0509753954 -0.633050949 0 1.155597231 2.8048588561 0.2086252034 0 2.8551043159 4.4359360203 0.3057007334 0 4.1242485877 -3.134663376 0.4638803725 0 3.8792465145 -1.5127023938 -0.1659610673 0 2.9850786266 -1.7983208982 2.1519906574 0 1.8753918428 -3.047466685 1.5787826131 0 2.13029343 -3.9396116208 -0.8293288536 0 1.8740906255 -2.3250158318 -1.4520807797 0 1.6977174127 -0.1420117348 0.8658746492 0 -2.6001721044 -2.4881434101 0.2619874169 0 -4.1726432663 2.137700569 -0.8598647247 0 4.3899144255 -4.0188418253 -1.9713092718 0 3.0950620031 -3.7162358165 -3.1350654773 0 4.1243085463 -2.3863099459 -2.5917555318 0 -4.9791190031 -2.0618641173 -0.3369950473 0 -5.7605211532 0.2122435311 -0.8913781814 0 2.6796493921 4.7827322811 -0.7144114409 0 2.3021741451 5.0737183917 0.9979196438 0 3.9182704943 4.4528247954 0.5372177999 0 -1.3584938884 2.7252345313 -0.3338604017 Gaussian 16 16-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H18N4O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/gas #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum benomyl CONF17 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 5.6000000 5.6000000 5.6000000 4.5500000 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 591 A 570 A 570 900 591 77 77 1686.3610830075 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0362529636 0.000000 6.275857 0.000000 6.326029 2.255984 0.000000 2.299299 4.608617 4.149795 0.000000 2.286511 4.341888 5.041371 2.353058 0.000000 4.490756 4.156841 2.658676 2.215147 4.186805 0.000000 4.218935 2.224771 2.335141 2.384808 2.707348 2.412357 0.000000 3.755994 5.582242 6.818251 4.577752 2.492534 6.345600 4.619207 0.000000 2.850556 5.274013 6.337592 3.733005 1.459651 5.644288 4.019649 1.533774 0.000000 2.818387 5.724270 4.772899 1.415813 3.682134 2.244194 3.539506 5.789920 4.964749 0.000000 3.547152 6.284475 7.156062 4.541106 3.079087 6.325871 5.045209 1.531662 2.568307 5.513305 0.000000 4.169418 5.487954 4.033700 2.261271 4.592857 1.389418 3.541156 6.757027 5.993383 1.402891 6.528619 0.000000 3.615529 3.446909 2.756290 1.393743 2.876513 1.358438 1.311870 5.051606 4.330601 2.279781 5.188642 2.260336 0.000000 1.216803 5.060835 5.187130 1.450801 1.343035 3.631898 3.016578 3.411649 2.450574 2.523608 3.470880 3.657408 2.558525 0.000000 2.882653 7.082807 6.151957 2.571494 4.484432 3.566151 4.874752 6.371794 5.544011 1.391381 5.911345 2.427285 3.652687 3.163052 0.000000 5.243254 6.674413 4.946467 3.591811 5.942596 2.524515 4.863416 8.068081 7.314775 2.443632 7.725016 1.387479 3.618315 4.919350 2.852074 0.000000 5.021526 7.018791 8.004196 5.855231 4.482436 7.421929 6.096172 2.547818 3.928964 6.781802 1.530949 7.687130 6.347528 4.928393 7.182783 8.835634 0.000000 4.263065 8.026093 6.769456 3.762252 5.841601 4.111406 5.887687 7.736882 6.937764 2.380374 7.197242 2.745429 4.592296 4.538350 1.396603 2.429916 8.389549 0.000000 5.256710 7.858802 6.272436 4.158674 6.454079 3.721228 5.889670 8.482821 7.705846 2.772580 8.000300 2.373549 4.585915 5.255358 2.443270 1.394521 9.135124 1.398793 0.000000 5.579163 1.348164 1.229287 3.615468 4.007701 2.827277 1.368426 5.684097 5.218217 4.561513 6.157362 4.182754 2.303486 4.382445 5.946570 5.334914 7.035055 6.791433 6.543985 0.000000 7.691272 1.436610 2.635285 5.917276 5.777455 5.092533 3.550018 6.892363 6.667144 6.918781 7.592418 6.476725 4.653134 6.475280 8.302418 7.524588 8.190384 9.134210 8.803561 2.357575 0.000000 4.521160 6.418631 7.811248 5.587018 3.410071 7.406066 5.619945 1.097115 2.142479 6.778837 2.163130 7.797945 6.096745 4.333623 7.271525 9.103638 2.784279 8.647567 9.464963 6.644996 7.677872 0.000000 4.441833 4.831836 6.276897 4.751935 2.738141 6.216429 4.248504 1.097298 2.158878 6.053299 2.163535 6.833269 4.920280 3.831083 6.828234 8.175976 2.773314 8.161605 8.753467 5.118585 6.054555 1.757124 0.000000 3.709297 5.177803 6.489120 4.367693 2.074090 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4.910852 5.876604 4.847468 6.187998 6.593992 3.067559 4.755097 3.873708 2.775346 2.460641 2.996911 4.181220 3.188970 0.000000 2.294254 7.511605 6.860399 2.904004 4.305175 4.394673 5.288682 5.957368 5.127546 2.151474 5.454983 3.407202 4.197833 2.971670 1.077925 3.929979 6.762554 2.170353 3.427107 6.490341 8.815034 6.758445 6.566391 5.936581 4.698666 5.067054 4.794128 4.933647 0.000000 6.243937 6.820469 4.851207 4.414792 6.726636 2.857743 5.269026 8.861571 8.142336 3.425958 8.557163 2.157024 4.144879 5.812180 3.935067 1.083040 9.605534 3.419892 2.169398 5.475118 7.485297 9.919100 8.867913 8.706120 8.331368 8.755665 7.538538 6.529655 5.012948 0.000000 5.644129 7.730819 8.890012 6.700058 5.087646 8.368936 6.915114 2.814394 4.247580 7.664390 2.180367 8.635859 7.233362 5.636616 8.009551 9.806476 1.094845 9.250475 10.067697 7.859759 8.889527 2.604323 3.130623 4.889364 4.457527 2.533038 3.077014 5.507027 7.496130 10.604514 0.000000 5.296551 7.696264 8.448771 6.160838 5.139206 7.667390 6.638406 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7.467553 9.669621 10.523649 9.819714 9.475757 8.662250 8.916653 8.064699 7.670643 4.313948 2.495944 11.049872 9.944266 10.361159 2.467690 0.000000 8.055572 2.089042 2.630559 6.187813 6.267399 5.149050 3.914156 7.296855 7.214710 7.081235 7.812522 6.521003 4.882922 6.856924 8.462799 7.474203 8.285884 9.207861 8.784192 2.662088 1.091641 8.133904 6.432133 7.184693 8.198633 8.740382 7.191187 5.264466 9.038556 7.346514 9.053867 8.846728 7.550273 10.278506 9.599852 0.000000 8.071023 2.089013 2.630818 6.188862 6.256896 5.149795 3.913414 7.634230 7.224081 7.083659 8.371905 6.523005 4.883053 6.861666 8.465679 7.476321 9.085809 9.210861 8.786891 2.661832 1.091634 8.425122 6.871879 7.001654 8.153109 9.198288 7.805577 5.252299 9.041922 7.348117 9.790282 9.745436 8.476908 10.281817 9.602627 1.777425 0.000000 8.197870 2.018674 3.694158 6.624668 6.123258 6.044976 4.242596 6.924391 6.807713 7.734115 7.757116 7.413442 5.454434 6.992692 9.098499 8.519730 8.252154 10.013108 9.766190 3.233594 1.088213 7.590638 6.006954 6.523432 7.842996 8.688918 7.353578 5.113843 9.525906 8.530799 8.847841 8.994270 7.523742 11.062050 10.663134 1.791535 1.791514 0.000000 5.465029 3.909393 1.984818 3.169775 4.920828 1.015191 2.684439 7.003651 6.367945 3.241269 7.049080 2.186993 2.053524 4.537599 4.524200 2.963879 8.051950 4.921054 4.306499 2.573186 4.592379 8.064444 6.739601 6.746009 6.887692 7.539052 6.099594 4.359001 5.392227 2.922553 9.011548 8.317058 7.828608 6.002104 5.099392 4.548045 4.548572 5.620284 0.000000 C14H18N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2977004 0.2474047 0.1488037 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= 570 RedAO= T EigKep= 1.45D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.39D-07 NBFU= 568 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= 586 586 586 586 586 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.398792305029 -989.398792305 1 9.853579172631e+02 -5.680222845078e+03 2.019141305466e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323910924 LenY= 11323561052 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 4.5713 271.22 0.3718 0.000 76 79 -0.13824 77 78 0.67547 -989.230799836 2 Singlet-A 4.9461 250.67 0.0300 0.000 76 78 0.42221 77 78 -0.11518 77 79 0.53131 3 Singlet-A 5.1109 242.59 0.0041 0.000 74 78 0.65799 74 80 -0.14645 4 Singlet-A 5.1742 239.62 0.1018 0.000 74 78 0.15079 75 78 -0.17965 76 78 0.48902 76 80 -0.15783 77 79 -0.31465 77 80 -0.26075 5 Singlet-A 5.4452 227.69 0.0416 0.000 75 78 0.61656 76 80 -0.10132 77 80 -0.30004 6 Singlet-A 5.5283 224.27 0.0001 0.000 77 81 0.68856 7 Singlet-A 5.6024 221.31 0.2608 0.000 75 78 0.18628 76 78 0.16089 76 79 -0.40952 77 79 -0.25145 77 80 0.41958 8 Singlet-A 5.6933 217.77 0.0001 0.000 73 78 0.63841 73 79 -0.24838 73 90 0.10702 9 Singlet-A 5.8724 211.13 0.0074 0.000 77 82 0.66898 77 83 0.10279 77 84 -0.13103 77 85 -0.11707 10 Singlet-A 5.9935 206.86 0.1744 0.000 72 78 0.10745 75 78 0.13634 75 79 -0.34808 76 78 0.11597 76 79 0.47435 77 80 0.27023 PT12761S Wed Mar 16 08:16:18 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0.12396 0.12726 0.12830 0.13255 0.13911 0.14125 0.14461 0.14559 0.14961 0.15120 0.15388 0.15648 0.15937 0.16421 0.16606 0.17189 0.17284 0.17489 0.17727 0.18294 0.18471 0.18792 0.18982 0.19319 0.19481 0.19780 0.19923 0.20087 0.20561 0.20965 0.21131 0.21476 0.21866 0.21985 0.22342 0.22608 0.22927 0.23203 0.23412 0.24061 0.24375 0.24476 0.24544 0.25248 0.25546 0.26034 0.26274 0.26522 0.26695 0.27112 0.27431 0.27807 0.28225 0.28472 0.28679 0.29076 0.29757 0.30224 0.30775 0.30965 0.31142 0.31663 0.31706 0.32197 0.32371 0.33076 0.33359 0.34128 0.34483 0.34975 0.35111 0.35447 0.35986 0.36467 0.38029 0.38598 0.38932 0.39684 0.40347 0.40874 0.41840 0.42380 0.42798 0.43635 0.43915 0.44610 0.45062 0.45913 0.46985 0.47047 0.47317 0.48911 0.49290 0.50509 0.51239 0.51695 0.52183 0.52552 0.53129 0.53541 0.54210 0.54958 0.55517 0.56082 0.56847 0.57478 0.57647 0.57806 0.58878 0.59999 0.60343 0.60601 0.61423 0.61819 0.62644 0.63511 0.63991 0.64296 0.64384 0.65573 0.65945 0.66840 0.67074 0.67856 0.68661 0.68788 0.69620 0.69824 0.70466 0.71115 0.71387 0.71943 0.72423 0.73018 0.73430 0.73758 0.74258 0.74669 0.75299 0.75740 0.77277 0.77554 0.77921 0.78141 0.80240 0.81013 0.81590 0.83321 0.84362 0.85114 0.85685 0.86869 0.87773 0.88635 0.90202 0.90935 0.91680 0.92207 0.92402 0.94259 0.95087 0.96258 0.96738 0.97896 0.98225 0.99052 0.99917 1.00730 1.01329 1.01977 1.02301 1.02909 1.03406 1.04617 1.06247 1.06725 1.07153 1.08132 1.09013 1.09455 1.10607 1.11951 1.12263 1.12740 1.14194 1.14902 1.15350 1.16473 1.18004 1.18966 1.19223 1.19575 1.22051 1.23513 1.24095 1.25520 1.27735 1.29138 1.29879 1.31100 1.32221 1.33235 1.34851 1.35839 1.36586 1.38016 1.38916 1.39875 1.41303 1.42755 1.43391 1.45521 1.46453 1.46789 1.49455 1.50882 1.51385 1.52138 1.52873 1.54042 1.54371 1.54494 1.54737 1.55579 1.55800 1.56361 1.56732 1.57142 1.58986 1.60005 1.60302 1.61051 1.62268 1.62752 1.63778 1.64727 1.64860 1.65767 1.67491 1.68315 1.68641 1.68879 1.69204 1.70301 1.71780 1.72454 1.73580 1.73944 1.74335 1.74553 1.75015 1.75810 1.78842 1.79916 1.81297 1.82021 1.83526 1.84691 1.86491 1.86676 1.87110 1.87443 1.88492 1.89060 1.89503 1.90981 1.91274 1.92556 1.93985 1.94537 1.95244 1.97489 1.98385 2.00283 2.00858 2.02633 2.04104 2.05590 2.05944 2.08023 2.10012 2.10464 2.11354 2.13330 2.14019 2.14301 2.17190 2.17971 2.19715 2.20274 2.20546 2.21104 2.22684 2.25057 2.27360 2.28930 2.30408 2.31168 2.32733 2.33793 2.35093 2.38444 2.38956 2.41203 2.41891 2.42755 2.43215 2.43457 2.45994 2.47215 2.48238 2.49166 2.51255 2.51793 2.52709 2.53807 2.54051 2.54430 2.54999 2.56453 2.58064 2.59267 2.60510 2.61815 2.62297 2.63310 2.64734 2.65183 2.67058 2.67237 2.69217 2.70522 2.70810 2.71495 2.72078 2.72763 2.73247 2.74656 2.75239 2.76114 2.77053 2.78287 2.78766 2.80464 2.81282 2.81560 2.82047 2.82571 2.84067 2.84377 2.86415 2.86961 2.87688 2.88936 2.90155 2.90897 2.92005 2.92375 2.94275 2.95722 2.96051 2.96746 2.98442 3.00139 3.01002 3.03444 3.04348 3.05432 3.07074 3.08263 3.11970 3.14195 3.20407 3.21718 3.24968 3.26121 3.31003 3.32177 3.35802 3.36379 3.37238 3.39871 3.41455 3.43887 3.46509 3.49329 3.52646 3.54741 3.56862 3.61601 3.63817 3.65104 3.66859 3.71374 3.75024 3.76959 3.78545 3.81019 3.81990 3.82459 3.84089 3.86250 3.87419 3.89763 3.90004 3.92304 3.93795 3.96569 3.97092 4.03056 4.05030 4.06326 4.09816 4.11974 4.12853 4.21487 4.21939 4.34873 4.46725 4.70338 4.78092 4.83672 4.89081 4.95176 4.97849 5.04493 5.09290 5.10251 5.18188 5.27581 5.33985 5.35237 5.44349 5.71393 5.84050 5.89701 23.61687 23.82287 23.85614 23.87604 23.88540 23.90971 23.91291 23.93166 23.94578 23.96191 23.97956 24.05766 24.09301 24.18147 35.52161 35.64498 35.69815 35.72982 49.92595 50.01134 50.06743 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.323850 -0.083264 -0.319272 -0.167342 -0.227065 -0.288462 -0.590819 -0.165602 -0.123056 1.042152 -0.104182 0.346801 0.430746 -0.175879 -0.542040 -0.673729 -0.581818 -0.451001 -0.177846 0.129339 -0.083107 0.140004 0.146085 0.153294 0.175283 0.152783 0.148490 0.407435 0.170797 0.120618 0.132396 0.138765 0.132806 0.132186 0.131033 0.156717 0.156707 0.155963 0.377936 -0.00000 0.3396 1.4359 0.4704 1.5487 -109.8748 -123.1940 -127.0516 -4.1209 3.8958 -1.2203 10.1654 -3.1539 -7.0115 -4.1209 3.8958 -1.2203 28.9581 82.3458 -8.0854 -21.5975 -4.5768 2.7138 -13.8348 16.3114 1.1411 -4.4830 -5044.3509 -3700.6983 -640.3335 -20.6161 157.4130 -249.4960 -14.1410 13.6350 18.9086 -1466.1114 -1034.0319 -796.0434 28.5259 -12.1602 17.4627 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GANDULLAS PAULAPLA 16-Mar-2022 0 Electronic spectrum benomyl CONF17 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.3987923 RMSD=7.925e-09 PG=C01 [X(C14H18N4O3)] 0 -0.3511927703 -2.5433281507 0.7121497236 0 2.4563279117 3.0634569939 0.4510563599 0 0.3639492848 3.6872672565 -0.1166387725 0 -0.6895290329 -0.3021361245 0.3256735665 0 1.4198136101 -1.1205948251 0.9719558552 0 -1.4279472385 1.7241924214 -0.1799018099 0 0.9045054801 1.4707914903 0.3812740291 0 3.3550935948 -2.4355585798 0.1127183116 0 2.4121300051 -2.1437527038 1.2866570144 0 -2.0703948421 -0.4153858056 0.0342784998 0 2.6511139188 -3.0194136932 -1.115905061 0 -2.5224459745 0.8744285156 -0.2821582524 0 -0.3164961396 1.0333058084 0.1843866658 0 0.1450833901 -1.4326227937 0.6865699867 0 -2.9464172457 -1.4962838423 0.0206341687 0 -3.8430218879 1.1345292458 -0.6190911309 0 3.6179383108 -3.3017674085 -2.2688722253 0 -4.2762917815 -1.2374646233 -0.318405043 0 -4.7207487925 0.0509753954 -0.633050949 0 1.155597231 2.8048588561 0.2086252034 0 2.8551043159 4.4359360203 0.3057007334 0 4.1242485877 -3.134663376 0.4638803725 0 3.8792465145 -1.5127023938 -0.1659610673 0 2.9850786266 -1.7983208982 2.1519906574 0 1.8753918428 -3.047466685 1.5787826131 0 2.13029343 -3.9396116208 -0.8293288536 0 1.8740906255 -2.3250158318 -1.4520807797 0 1.6977174127 -0.1420117348 0.8658746492 0 -2.6001721044 -2.4881434101 0.2619874169 0 -4.1726432663 2.137700569 -0.8598647247 0 4.3899144255 -4.0188418253 -1.9713092718 0 3.0950620031 -3.7162358165 -3.1350654773 0 4.1243085463 -2.3863099459 -2.5917555318 0 -4.9791190031 -2.0618641173 -0.3369950473 0 -5.7605211532 0.2122435311 -0.8913781814 0 2.6796493921 4.7827322811 -0.7144114409 0 2.3021741451 5.0737183917 0.9979196438 0 3.9182704943 4.4528247954 0.5372177999 0 -1.3584938884 2.7252345313 -0.3338604017 Gaussian 16 16-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H18N4O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/gas #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point benomyl CONF17 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 5.6000000 5.6000000 5.6000000 4.5500000 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 1107 A 981 A 981 1416 1107 77 77 1686.3610830075 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0362529636 0.000000 6.275857 0.000000 6.326029 2.255984 0.000000 2.299299 4.608617 4.149795 0.000000 2.286511 4.341888 5.041371 2.353058 0.000000 4.490756 4.156841 2.658676 2.215147 4.186805 0.000000 4.218935 2.224771 2.335141 2.384808 2.707348 2.412357 0.000000 3.755994 5.582242 6.818251 4.577752 2.492534 6.345600 4.619207 0.000000 2.850556 5.274013 6.337592 3.733005 1.459651 5.644288 4.019649 1.533774 0.000000 2.818387 5.724270 4.772899 1.415813 3.682134 2.244194 3.539506 5.789920 4.964749 0.000000 3.547152 6.284475 7.156062 4.541106 3.079087 6.325871 5.045209 1.531662 2.568307 5.513305 0.000000 4.169418 5.487954 4.033700 2.261271 4.592857 1.389418 3.541156 6.757027 5.993383 1.402891 6.528619 0.000000 3.615529 3.446909 2.756290 1.393743 2.876513 1.358438 1.311870 5.051606 4.330601 2.279781 5.188642 2.260336 0.000000 1.216803 5.060835 5.187130 1.450801 1.343035 3.631898 3.016578 3.411649 2.450574 2.523608 3.470880 3.657408 2.558525 0.000000 2.882653 7.082807 6.151957 2.571494 4.484432 3.566151 4.874752 6.371794 5.544011 1.391381 5.911345 2.427285 3.652687 3.163052 0.000000 5.243254 6.674413 4.946467 3.591811 5.942596 2.524515 4.863416 8.068081 7.314775 2.443632 7.725016 1.387479 3.618315 4.919350 2.852074 0.000000 5.021526 7.018791 8.004196 5.855231 4.482436 7.421929 6.096172 2.547818 3.928964 6.781802 1.530949 7.687130 6.347528 4.928393 7.182783 8.835634 0.000000 4.263065 8.026093 6.769456 3.762252 5.841601 4.111406 5.887687 7.736882 6.937764 2.380374 7.197242 2.745429 4.592296 4.538350 1.396603 2.429916 8.389549 0.000000 5.256710 7.858802 6.272436 4.158674 6.454079 3.721228 5.889670 8.482821 7.705846 2.772580 8.000300 2.373549 4.585915 5.255358 2.443270 1.394521 9.135124 1.398793 0.000000 5.579163 1.348164 1.229287 3.615468 4.007701 2.827277 1.368426 5.684097 5.218217 4.561513 6.157362 4.182754 2.303486 4.382445 5.946570 5.334914 7.035055 6.791433 6.543985 0.000000 7.691272 1.436610 2.635285 5.917276 5.777455 5.092533 3.550018 6.892363 6.667144 6.918781 7.592418 6.476725 4.653134 6.475280 8.302418 7.524588 8.190384 9.134210 8.803561 2.357575 0.000000 4.521160 6.418631 7.811248 5.587018 3.410071 7.406066 5.619945 1.097115 2.142479 6.778837 2.163130 7.797945 6.096745 4.333623 7.271525 9.103638 2.784279 8.647567 9.464963 6.644996 7.677872 0.000000 4.441833 4.831836 6.276897 4.751935 2.738141 6.216429 4.248504 1.097298 2.158878 6.053299 2.163535 6.833269 4.920280 3.831083 6.828234 8.175976 2.773314 8.161605 8.753467 5.118585 6.054555 1.757124 0.000000 3.709297 5.177803 6.489120 4.367693 2.074090 6.109060 4.260436 2.168321 1.093799 5.652878 3.504532 6.587981 4.773884 3.216639 6.310036 7.931170 4.712207 7.690573 8.399770 5.320990 6.503202 2.435823 2.500803 0.000000 2.441902 6.241205 7.107429 3.960548 2.070900 6.064136 4.774024 2.171012 1.090928 4.988244 2.804260 6.179429 4.837501 2.529374 5.299419 7.417546 4.231499 6.687200 7.615880 6.053524 7.653881 2.511567 3.068398 1.766448 0.000000 3.237829 7.126616 7.861118 4.745172 3.419980 6.720231 5.678079 2.156331 2.789612 5.550835 1.095511 6.717318 5.634209 3.538927 5.697831 7.840383 2.166153 6.971870 7.930958 6.893132 8.483127 2.509221 3.064112 3.768826 2.580678 0.000000 3.111823 5.744264 6.341252 3.718145 2.744622 5.377544 4.325441 2.157356 2.796968 4.627625 1.094974 5.561897 4.330707 2.891307 5.108129 6.734070 2.159212 6.347849 7.057482 5.439650 7.054265 3.064253 2.516865 3.808022 3.115778 1.749394 0.000000 3.160377 3.320029 4.172247 2.452836 1.022795 3.787631 1.861493 2.928224 2.166659 3.868456 3.621582 4.490090 2.429579 2.026943 4.910852 5.876604 4.847468 6.187998 6.593992 3.067559 4.755097 3.873708 2.775346 2.460641 2.996911 4.181220 3.188970 0.000000 2.294254 7.511605 6.860399 2.904004 4.305175 4.394673 5.288682 5.957368 5.127546 2.151474 5.454983 3.407202 4.197833 2.971670 1.077925 3.929979 6.762554 2.170353 3.427107 6.490341 8.815034 6.758445 6.566391 5.936581 4.698666 5.067054 4.794128 4.933647 0.000000 6.243937 6.820469 4.851207 4.414792 6.726636 2.857743 5.269026 8.861571 8.142336 3.425958 8.557163 2.157024 4.144879 5.812180 3.935067 1.083040 9.605534 3.419892 2.169398 5.475118 7.485297 9.919100 8.867913 8.706120 8.331368 8.755665 7.538538 6.529655 5.012948 0.000000 5.644129 7.730819 8.890012 6.700058 5.087646 8.368936 6.915114 2.814394 4.247580 7.664390 2.180367 8.635859 7.233362 5.636616 8.009551 9.806476 1.094845 9.250475 10.067697 7.859759 8.889527 2.604323 3.130623 4.889364 4.457527 2.533038 3.077014 5.507027 7.496130 10.604514 0.000000 5.296551 7.696264 8.448771 6.160838 5.139206 7.667390 6.638406 3.500836 4.742439 6.900891 2.181664 7.795491 6.724257 5.340614 7.168410 8.831594 1.093378 8.271320 9.029887 7.580664 8.851800 3.788121 3.779694 5.625252 4.914795 2.509402 2.501740 5.543931 6.744173 9.605449 1.767072 0.000000 5.565120 6.460714 7.560082 6.002350 4.649340 7.317159 5.838088 2.812169 4.246466 7.011059 2.179279 7.755385 6.254717 5.243202 7.590250 8.931185 1.094864 8.778272 9.381467 6.603303 7.519918 3.145941 2.589927 4.913930 4.784155 3.081394 2.523112 4.783349 7.305673 9.607577 1.766539 1.767268 0.000000 4.769718 9.065088 7.851716 4.683626 6.598915 5.193238 6.900189 8.354699 7.567927 3.362947 7.729428 3.828846 5.620673 5.263182 2.140013 3.404001 8.898253 1.083488 2.149068 7.849678 10.198506 9.201283 8.877019 8.348230 7.185119 7.369673 6.948320 7.050736 2.489956 4.308148 9.709765 8.703938 9.384114 0.000000 6.278958 8.800463 7.084148 5.240302 7.536954 4.643639 6.901171 9.545339 8.779908 3.855877 9.013857 3.360769 5.609708 6.330219 3.416140 2.145123 10.109464 2.152415 1.083451 7.467553 9.669621 10.523649 9.819714 9.475757 8.662250 8.916653 8.064699 7.670643 4.313948 2.495944 11.049872 9.944266 10.361159 2.467690 0.000000 8.055572 2.089042 2.630559 6.187813 6.267399 5.149050 3.914156 7.296855 7.214710 7.081235 7.812522 6.521003 4.882922 6.856924 8.462799 7.474203 8.285884 9.207861 8.784192 2.662088 1.091641 8.133904 6.432133 7.184693 8.198633 8.740382 7.191187 5.264466 9.038556 7.346514 9.053867 8.846728 7.550273 10.278506 9.599852 0.000000 8.071023 2.089013 2.630818 6.188862 6.256896 5.149795 3.913414 7.634230 7.224081 7.083659 8.371905 6.523005 4.883053 6.861666 8.465679 7.476321 9.085809 9.210861 8.786891 2.661832 1.091634 8.425122 6.871879 7.001654 8.153109 9.198288 7.805577 5.252299 9.041922 7.348117 9.790282 9.745436 8.476908 10.281817 9.602627 1.777425 0.000000 8.197870 2.018674 3.694158 6.624668 6.123258 6.044976 4.242596 6.924391 6.807713 7.734115 7.757116 7.413442 5.454434 6.992692 9.098499 8.519730 8.252154 10.013108 9.766190 3.233594 1.088213 7.590638 6.006954 6.523432 7.842996 8.688918 7.353578 5.113843 9.525906 8.530799 8.847841 8.994270 7.523742 11.062050 10.663134 1.791535 1.791514 0.000000 5.465029 3.909393 1.984818 3.169775 4.920828 1.015191 2.684439 7.003651 6.367945 3.241269 7.049080 2.186993 2.053524 4.537599 4.524200 2.963879 8.051950 4.921054 4.306499 2.573186 4.592379 8.064444 6.739601 6.746009 6.887692 7.539052 6.099594 4.359001 5.392227 2.922553 9.011548 8.317058 7.828608 6.002104 5.099392 4.548045 4.548572 5.620284 0.000000 C14H18N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2977004 0.2474047 0.1488037 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= 981 RedAO= T EigKep= 1.04D-06 NBF= 981 NBsUse= 978 1.00D-06 EigRej= 8.97D-07 NBFU= 978 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= 1090 1090 1090 1090 1090 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.403981398019 -989.468376625231 -0.064395227212 -989.468311842016 0.000064783215 -989.468689185204 -0.000377343189 -989.468742319665 -0.000053134461 -989.468749641103 -0.000007321437 -989.468750153807 -0.000000512704 -989.468750201283 -0.000000047476 -989.468750209065 -0.000000007783 -989.468750209541 -0.000000000476 -989.468750209690 -0.000000000150 -989.468750210 11 9.850540489217e+02 -5.680312616206e+03 2.019464987030e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322150872 LenY= 11320924316 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. PT10643.900S Wed Mar 16 08:38:30 2022 -19.16851 -19.10935 -19.09966 -14.39616 -14.38169 -14.33754 -14.31233 -10.32251 -10.31657 -10.31598 -10.23549 -10.23384 -10.22409 -10.20720 -10.19418 -10.18753 -10.18694 -10.18355 -10.16989 -10.16315 -10.15658 -1.11359 -1.08099 -1.04818 -1.01815 -0.94744 -0.93067 -0.92151 -0.86355 -0.79837 -0.76857 -0.76474 -0.73906 -0.72871 -0.69479 -0.65696 -0.64707 -0.63240 -0.59664 -0.59343 -0.58602 -0.55416 -0.54785 -0.54482 -0.52428 -0.50885 -0.49092 -0.48568 -0.48118 -0.46823 -0.46205 -0.45763 -0.45505 -0.44851 -0.43868 -0.43628 -0.42241 -0.42130 -0.41311 -0.38981 -0.38672 -0.37424 -0.37367 -0.37032 -0.36898 -0.35226 -0.34135 -0.33437 -0.33228 -0.32916 -0.31187 -0.30733 -0.28944 -0.27815 -0.26934 -0.25548 -0.23311 -0.04570 -0.02460 -0.00753 -0.00493 0.00405 0.00956 0.01461 0.01652 0.02064 0.02532 0.03573 0.03697 0.04206 0.04322 0.04529 0.04954 0.05063 0.05672 0.06038 0.06148 0.06676 0.07195 0.07417 0.07635 0.07939 0.08253 0.08568 0.09201 0.09700 0.09759 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0.54085 0.54718 0.54976 0.55540 0.56059 0.56526 0.57078 0.57405 0.57779 0.57852 0.58503 0.58918 0.59407 0.60045 0.60493 0.60662 0.61097 0.61363 0.61557 0.61739 0.62494 0.62778 0.63294 0.63691 0.64046 0.64329 0.64481 0.64994 0.65503 0.65697 0.65963 0.66293 0.66798 0.67116 0.67817 0.68270 0.68488 0.68961 0.69842 0.69972 0.70432 0.71467 0.71574 0.72020 0.72156 0.72535 0.72713 0.73087 0.73684 0.73849 0.74655 0.74969 0.75299 0.75662 0.76243 0.76614 0.77195 0.77459 0.78303 0.79103 0.79484 0.80189 0.80587 0.80885 0.81817 0.82067 0.82436 0.83954 0.84106 0.84846 0.85024 0.85417 0.86270 0.86685 0.87079 0.87892 0.88141 0.88635 0.89123 0.90260 0.90821 0.91483 0.91900 0.91966 0.93096 0.93441 0.95249 0.95628 0.96638 0.96948 0.97887 0.98534 0.98666 0.99214 1.00284 1.00378 1.01131 1.01803 1.02411 1.02722 1.02890 1.03791 1.04114 1.05004 1.05337 1.05925 1.06406 1.06544 1.07101 1.08057 1.08360 1.09025 1.09445 1.09799 1.10117 1.10338 1.10639 1.11163 1.11821 1.12794 1.13432 1.13730 1.14051 1.14905 1.15228 1.15926 1.16080 1.16785 1.16899 1.17430 1.17782 1.18361 1.19121 1.19721 1.20074 1.20532 1.21103 1.21392 1.21759 1.22228 1.22682 1.23009 1.23762 1.23911 1.24326 1.24661 1.25319 1.25994 1.26117 1.26969 1.27427 1.27757 1.28883 1.29239 1.29550 1.29932 1.30480 1.31281 1.31618 1.31984 1.33091 1.33381 1.33547 1.33930 1.35176 1.35554 1.36075 1.36336 1.36599 1.36893 1.37431 1.38155 1.38236 1.38714 1.39332 1.40020 1.40723 1.41199 1.42219 1.42755 1.43459 1.43759 1.44024 1.44328 1.44868 1.45173 1.45884 1.46373 1.47129 1.47665 1.48172 1.48447 1.48638 1.49197 1.49419 1.50449 1.51072 1.51827 1.52257 1.52675 1.53719 1.54489 1.55731 1.56116 1.56855 1.58236 1.58868 1.59635 1.60809 1.62171 1.62752 1.62864 1.64279 1.64637 1.66105 1.66594 1.66965 1.67588 1.69344 1.70828 1.71441 1.71806 1.74329 1.74853 1.76426 1.76749 1.77764 1.77959 1.79072 1.79691 1.80936 1.81676 1.83410 1.84045 1.85005 1.86782 1.87189 1.88003 1.88913 1.89621 1.90163 1.91518 1.91827 1.93548 1.94397 1.95087 1.95509 1.95949 1.96292 1.96981 1.98049 1.98301 1.99299 2.01180 2.01352 2.01415 2.02039 2.02645 2.02887 2.04207 2.04916 2.05569 2.06669 2.07584 2.08545 2.09475 2.10364 2.11069 2.12102 2.13031 2.13646 2.14154 2.16015 2.16934 2.18750 2.20468 2.20630 2.22073 2.23320 2.24746 2.27402 2.28658 2.30169 2.31049 2.31582 2.33209 2.34947 2.36454 2.37011 2.38247 2.39357 2.40371 2.41684 2.42189 2.42693 2.43916 2.46266 2.46992 2.47362 2.49425 2.51724 2.54131 2.54427 2.54822 2.57516 2.58965 2.59320 2.60127 2.61419 2.62407 2.63738 2.67174 2.68337 2.69526 2.71380 2.71790 2.73514 2.74076 2.74971 2.75602 2.76676 2.77326 2.78448 2.79244 2.79492 2.80756 2.81047 2.82498 2.82891 2.84286 2.84398 2.85577 2.85960 2.86728 2.86976 2.88916 2.89155 2.89606 2.89724 2.90013 2.91563 2.91836 2.92271 2.92900 2.93196 2.93714 2.95138 2.95878 2.96356 2.96665 2.97969 2.98082 3.00218 3.01519 3.02844 3.03649 3.04078 3.04652 3.05215 3.06189 3.07603 3.08545 3.08730 3.09354 3.09981 3.12765 3.13578 3.14495 3.15297 3.16907 3.18012 3.18559 3.19265 3.19901 3.20616 3.21237 3.22038 3.23955 3.24234 3.24824 3.25279 3.25509 3.27258 3.27611 3.27804 3.28513 3.29474 3.30885 3.31534 3.32014 3.32836 3.33699 3.34785 3.34893 3.35603 3.36740 3.37081 3.37803 3.39088 3.40182 3.41854 3.43807 3.44922 3.45197 3.46282 3.47224 3.48839 3.49883 3.50454 3.51487 3.52865 3.53290 3.54110 3.56020 3.56633 3.57986 3.58209 3.59126 3.59952 3.60823 3.61583 3.62750 3.63435 3.63706 3.65323 3.65409 3.66948 3.67765 3.68118 3.69066 3.69904 3.70894 3.71519 3.72546 3.73535 3.75244 3.76456 3.77002 3.79125 3.79184 3.80428 3.81437 3.82516 3.83487 3.83917 3.85344 3.85998 3.87362 3.88269 3.88707 3.89270 3.90577 3.90825 3.92111 3.94441 3.96159 3.98076 3.98339 4.00777 4.01729 4.03572 4.04109 4.04711 4.05636 4.09376 4.11220 4.11914 4.12071 4.12590 4.13648 4.14858 4.15616 4.16070 4.16539 4.19980 4.21183 4.22360 4.22607 4.23177 4.23755 4.24203 4.25140 4.27607 4.27889 4.29390 4.29572 4.29840 4.30452 4.31261 4.32047 4.32996 4.33684 4.33978 4.35376 4.35864 4.37174 4.37637 4.38237 4.40281 4.40600 4.41001 4.41284 4.41881 4.44326 4.45281 4.45375 4.46654 4.46918 4.47223 4.48088 4.49636 4.49968 4.50658 4.50918 4.53646 4.55229 4.55711 4.56502 4.56959 4.58616 4.60214 4.61233 4.62242 4.62566 4.63404 4.65108 4.65400 4.67155 4.69551 4.69748 4.71007 4.72068 4.73700 4.75873 4.76264 4.77037 4.78849 4.80424 4.81855 4.81946 4.83698 4.86326 4.87032 4.87848 4.90178 4.95485 4.96517 4.98428 4.99465 5.02328 5.06364 5.08196 5.08654 5.08913 5.11441 5.13922 5.14462 5.15201 5.16707 5.17817 5.22060 5.22255 5.24338 5.26988 5.28970 5.31350 5.32775 5.35417 5.37906 5.38558 5.39554 5.46005 5.47559 5.48597 5.53477 5.54661 5.55817 5.58313 5.59411 5.59699 5.63045 5.66050 5.66942 5.68821 5.70688 5.72329 5.75022 5.75383 5.75895 5.78543 5.79605 5.79873 5.82597 5.83902 5.85490 5.87738 5.88094 5.93930 5.96989 5.98314 6.00098 6.04193 6.08728 6.12663 6.16387 6.25269 6.30037 6.31986 6.34077 6.36986 6.43932 6.48879 6.55388 6.66937 6.73533 6.79961 6.92337 7.01651 7.07127 7.10103 7.10402 7.11938 7.15721 7.16438 7.19532 7.19723 7.21554 7.24071 7.24281 7.25565 7.27355 7.29073 7.31204 7.31370 7.33682 7.35263 7.36419 7.36723 7.37148 7.38258 7.38386 7.40365 7.42145 7.42706 7.47199 7.48804 7.49888 7.50371 7.52696 7.55097 7.57586 7.60643 7.62951 7.64324 7.66893 7.69291 7.71926 7.76950 7.81994 7.84680 7.87632 7.91553 7.93779 7.93927 7.95126 7.95908 7.96864 7.99830 8.02638 8.04336 8.08060 8.09329 8.15621 8.16832 8.18897 8.21686 8.22476 8.24408 8.27258 8.29425 8.35046 8.37196 8.38365 8.40878 8.52563 8.52958 8.56626 8.66135 8.67465 9.37420 10.36695 10.37699 10.42088 10.46634 10.52206 10.59921 10.61965 10.67626 10.73809 10.78123 10.87016 10.96286 11.06091 11.17021 11.19487 11.34049 11.35484 11.53143 11.54391 11.87397 14.38060 14.41118 14.42954 14.46575 14.52503 14.52744 14.55114 14.66434 14.70132 14.80188 14.91735 14.98805 15.07988 15.12643 15.21547 24.10882 24.24067 24.30662 24.37519 24.48520 24.53008 24.93365 25.03113 25.14446 25.19218 25.27037 25.39217 25.42475 25.80121 36.06801 36.18307 36.23337 36.38304 50.22344 50.47457 50.50995 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.747001 -0.502346 -0.704171 -0.998973 -0.673262 -1.006656 -1.080746 -0.174867 -0.006693 0.384941 -0.277873 0.168396 1.471857 0.944874 0.064005 0.165823 -0.497002 -0.436099 -0.240784 1.064796 0.013863 0.140312 0.160567 0.128210 0.174520 0.164194 0.181970 0.343894 0.185407 0.145955 0.143785 0.138567 0.145933 0.134216 0.134086 0.151462 0.151365 0.143230 0.300246 -0.00000 0.2006 1.3721 0.4198 1.4488 -110.0217 -123.5403 -126.5579 -3.9755 3.8081 -1.3225 10.0183 -3.5003 -6.5179 -3.9755 3.8081 -1.3225 25.9689 78.5547 -8.4114 -21.9466 -2.9792 2.0966 -13.3933 16.2119 0.7592 -4.1847 -5057.0697 -3724.1660 -638.5407 -17.0495 152.3353 -238.1590 -14.8643 14.1461 19.1085 -1467.4348 -1032.1038 -794.6680 28.0405 -10.8231 16.8228 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GANDULLAS PAULAPLA 16-Mar-2022 0 Single Point benomyl CONF17 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.4687502 RMSD=5.689e-09 Dipole=0.094454,0.5494113,-0.1188634 Quadrupole=8.0927514,-3.3991165,-4.693635,-0.810245,3.2193556,0.1602914 PG=C01 [X(C14H18N4O3)] 0 -0.3511927703 -2.5433281507 0.7121497236 0 2.4563279117 3.0634569939 0.4510563599 0 0.3639492848 3.6872672565 -0.1166387725 0 -0.6895290329 -0.3021361245 0.3256735665 0 1.4198136101 -1.1205948251 0.9719558552 0 -1.4279472385 1.7241924214 -0.1799018099 0 0.9045054801 1.4707914903 0.3812740291 0 3.3550935948 -2.4355585798 0.1127183116 0 2.4121300051 -2.1437527038 1.2866570144 0 -2.0703948421 -0.4153858056 0.0342784998 0 2.6511139188 -3.0194136932 -1.115905061 0 -2.5224459745 0.8744285156 -0.2821582524 0 -0.3164961396 1.0333058084 0.1843866658 0 0.1450833901 -1.4326227937 0.6865699867 0 -2.9464172457 -1.4962838423 0.0206341687 0 -3.8430218879 1.1345292458 -0.6190911309 0 3.6179383108 -3.3017674085 -2.2688722253 0 -4.2762917815 -1.2374646233 -0.318405043 0 -4.7207487925 0.0509753954 -0.633050949 0 1.155597231 2.8048588561 0.2086252034 0 2.8551043159 4.4359360203 0.3057007334 0 4.1242485877 -3.134663376 0.4638803725 0 3.8792465145 -1.5127023938 -0.1659610673 0 2.9850786266 -1.7983208982 2.1519906574 0 1.8753918428 -3.047466685 1.5787826131 0 2.13029343 -3.9396116208 -0.8293288536 0 1.8740906255 -2.3250158318 -1.4520807797 0 1.6977174127 -0.1420117348 0.8658746492 0 -2.6001721044 -2.4881434101 0.2619874169 0 -4.1726432663 2.137700569 -0.8598647247 0 4.3899144255 -4.0188418253 -1.9713092718 0 3.0950620031 -3.7162358165 -3.1350654773 0 4.1243085463 -2.3863099459 -2.5917555318 0 -4.9791190031 -2.0618641173 -0.3369950473 0 -5.7605211532 0.2122435311 -0.8913781814 0 2.6796493921 4.7827322811 -0.7144114409 0 2.3021741451 5.0737183917 0.9979196438 0 3.9182704943 4.4528247954 0.5372177999 0 -1.3584938884 2.7252345313 -0.3338604017