Gaussian 16 GINC-HAMILTON37 ALCAMI Optimization imazethapyr CONF26 gas EM64L-G16RevC.01 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 40 40 77 77 576 (5D, 7F) 6-311+G(d,p) 114 114 C1[X(C15H19N3O3)] C1[X(C15H19N3O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 270.17879999999985 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;6;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2256,2.6183,.0163;-.1396,-2.412,1.0369;-.852,-2.9584,-1.0124;1.3491,-.358,-.4255;1.0655,1.8056,.0801;-1.6411,1.488,.0585;2.6696,.2526,-.4394;3.588,-.4014,.6172;2.4269,1.7257,-.0857;3.2553,.1775,-1.849;3.009,-.2898,2.0255;3.8867,-1.8594,.2868;.5198,.5549,-.1248;-.933,.3725,-.0214;-1.5302,-.8885,-.0682;-3.67,.2255,-.0252;-2.9118,-.9389,-.0984;-2.9626,1.4175,.0713;-5.1727,.1496,-.0513;-.781,-2.1814,-.1047;-5.9063,1.4791,.0214;4.5253,.1641,.5882;3.2941,-.8541,-2.1926;2.6426,.7355,-2.5573;4.2605,.598,-1.8664;2.0662,-.8311,2.1119;3.7025,-.7187,2.7497;2.8382,.7442,2.3277;2.9657,-2.4366,.1987;4.49,-2.308,1.077;4.4423,-1.9733,-.6433;.5298,2.6338,.2834;-3.4091,-1.8998,-.1681;-3.4798,2.366,.1517;-5.4722,-.3767,-.9622;-5.4999,-.4884,.7746;-5.6883,2.0159,.9452;-6.9822,1.314,-.0104;-5.6524,2.1303,-.8155;.3654,-3.2311,.9445; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6478483/Gau-3596523.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6478483/" chk=opt-b3lyp-pople.chk #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 imazethapyr CONF26 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 4 4 5 5 5 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 14 15 15 16 16 16 17 18 19 19 19 21 21 21 9 20 40 20 7 13 9 13 32 14 18 8 9 10 11 12 22 23 24 25 26 27 28 29 30 31 14 15 17 20 17 18 19 33 34 21 35 36 37 38 39 1.2022 1.3296 0.9667 1.197 1.4549 1.2695 1.3737 1.3798 1.0071 1.3236 1.3235 1.5452 1.5343 1.5282 1.5267 1.5246 1.0951 1.088 1.0902 1.0898 1.0906 1.0906 1.0907 1.0905 1.0907 1.0894 1.4678 1.3961 1.3829 1.4947 1.3914 1.3894 1.5048 1.0842 1.0834 1.5202 1.0938 1.0938 1.0905 1.089 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 20 7 9 9 13 14 4 4 4 8 8 9 7 7 7 11 11 12 1 1 5 7 7 7 23 23 24 8 8 8 26 26 27 8 8 8 29 29 30 4 4 5 6 6 13 14 14 17 17 17 18 15 15 16 6 6 16 16 16 16 21 21 35 2 2 3 19 19 19 37 37 38 2 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 40 13 13 32 32 18 8 9 10 9 10 10 11 12 22 12 22 22 5 7 7 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 5 14 14 13 15 15 17 20 20 18 19 19 16 33 33 16 34 34 21 35 36 35 36 36 3 15 15 37 38 39 38 39 39 108.4783 107.0573 108.739 126.821 124.4042 119.3343 110.8079 104.9007 109.6381 110.0421 112.4666 108.6918 111.9905 111.9011 105.7862 110.1307 108.1365 108.6858 127.2318 128.8523 103.9132 110.5816 111.0214 110.4443 107.4683 109.1429 108.0899 111.3822 110.0349 112.5977 107.5766 108.2572 106.7611 110.9877 110.1609 112.6419 107.9413 107.8502 107.0628 115.3845 125.0201 119.5752 115.4075 122.299 122.226 117.4573 124.589 117.9492 116.3688 120.0689 123.5623 120.8464 119.4748 119.6747 123.6 115.5163 120.8799 115.9107 108.19 108.3602 109.1762 109.2484 105.4443 124.5494 111.7705 123.3856 111.997 110.0495 111.913 107.2688 108.0409 107.3504 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 40 40 13 13 13 7 7 13 13 32 32 9 9 32 32 18 18 14 14 4 4 4 9 9 9 10 10 10 4 4 8 8 10 10 4 4 4 8 8 8 9 9 9 7 7 7 12 12 12 22 22 22 7 7 7 11 11 11 22 22 22 4 4 5 5 6 6 13 13 14 14 20 20 14 14 17 17 18 18 19 19 17 17 19 19 17 17 17 18 18 18 16 16 16 35 35 35 36 36 36 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 7 7 7 13 13 9 9 9 9 13 13 13 13 14 14 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 20 20 20 20 17 17 17 17 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 3 15 8 9 10 5 14 1 7 1 7 4 14 4 14 13 15 16 34 11 12 22 11 12 22 11 12 22 1 5 1 5 1 5 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 6 15 6 15 17 20 17 20 16 33 16 33 2 3 2 3 15 33 15 33 6 34 6 34 21 35 36 21 35 36 37 38 39 37 38 39 37 38 39 9.1343 -176.9331 118.5029 -0.2152 -116.7705 0.6278 178.9793 -179.9715 0.5827 2.1403 -177.3055 -0.8179 -179.2656 177.1332 -1.3145 175.8567 -1.2179 -1.4981 179.203 -58.3065 65.9145 -175.8895 57.2533 -178.5257 -60.3297 178.5863 -57.1927 61.0033 -179.6741 -0.2407 61.0927 -119.4739 -62.47 116.9634 -56.9644 62.2325 -177.8823 66.7956 -174.0076 -54.1224 -171.1034 -51.9066 67.9787 63.4379 -177.3549 -58.3909 -61.7651 57.4422 176.4062 179.6063 -61.1864 57.7776 -57.3934 -176.8861 63.6536 67.8606 -51.6322 -171.0924 -173.8482 66.6591 -52.8011 -168.0026 9.0743 10.2849 -172.6381 3.2891 -177.4971 -173.5871 5.6268 -2.7501 177.9899 177.9825 -1.2774 67.7857 -118.199 -113.004 61.0113 0.3156 179.5741 -179.6357 -0.3772 1.9224 -178.8149 -178.1282 1.1346 -179.4668 -56.5088 57.3446 0.5856 123.5436 -122.603 -61.1169 179.6581 60.3845 176.4446 57.2196 -62.054 61.6052 -57.6198 -176.8934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 597 A 576 A 908 597 1729.7868671256 40 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= 576 RedAO= T EigKep= 1.28D-06 NBF= 576 NBsUse= 574 1.00D-06 EigRej= 3.14D-07 NBFU= 574 Berny optimization. local minimum Step number 18 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00205 0.00382 0.00420 0.00438 0.00519 0.00610 0.00767 0.01061 0.01421 0.01571 0.01753 0.01816 0.02003 0.02219 0.02250 0.02367 0.02407 0.02557 0.02586 0.02608 0.03545 0.03695 0.03791 0.04699 0.04956 0.05146 0.05391 0.05479 0.05489 0.05505 0.05669 0.05688 0.05701 0.05708 0.05739 0.06431 0.07253 0.09824 0.10054 0.13252 0.14296 0.15173 0.15717 0.15941 0.15957 0.15998 0.16000 0.16000 0.16001 0.16002 0.16004 0.16012 0.16015 0.16031 0.16034 0.16117 0.16282 0.17461 0.18412 0.19928 0.22241 0.22823 0.23343 0.23510 0.24373 0.24717 0.24977 0.25011 0.25125 0.25262 0.27055 0.28188 0.29583 0.29876 0.30069 0.30367 0.31201 0.32802 0.33254 0.34251 0.34355 0.34401 0.34605 0.34726 0.34742 0.34760 0.34767 0.34775 0.34778 0.34812 0.34840 0.34901 0.34951 0.35111 0.35470 0.35567 0.36089 0.36443 0.38778 0.44953 0.46081 0.46188 0.46580 0.47573 0.48608 0.49232 0.53297 0.54424 0.58793 0.60475 0.72210 1.02621 1.05592 -4.29399718e-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 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.28563 2.55170 1.83171 2.27509 2.78568 2.41819 2.61472 2.63346 1.90795 2.52473 2.52372 2.94189 2.92038 2.90319 2.90307 2.89886 2.07151 2.05915 2.06454 2.06397 2.06606 2.06565 2.06572 2.06579 2.06631 2.06280 2.78693 2.65603 2.62483 2.83519 2.64201 2.64001 2.86139 2.05087 2.04828 2.89089 2.07206 2.07154 2.06632 2.06371 2.06614 1.87298 1.86899 1.90139 2.20611 2.17448 2.07628 1.93342 1.82842 1.91519 1.91749 1.97163 1.89181 1.94686 1.95534 1.83598 1.92862 1.88929 1.90398 2.21769 2.25001 1.81547 1.92699 1.92627 1.91614 1.88444 1.91615 1.89330 1.93380 1.92199 1.95254 1.88792 1.89138 1.87400 1.92923 1.91940 1.96192 1.89085 1.88497 1.87525 2.01036 2.18278 2.08982 2.01786 2.13128 2.13299 2.05647 2.17318 2.05351 2.03221 2.09298 2.15798 2.10696 2.07951 2.09664 2.16110 2.01329 2.10876 2.02854 1.88276 1.88522 1.90819 1.90852 1.84140 2.16101 1.95278 2.16476 1.94834 1.92089 1.94887 1.87879 1.88612 1.87801 0.13360 -3.10771 2.06289 -0.00376 -2.03145 0.01289 3.13145 -3.13264 0.01314 0.06002 -3.07738 -0.01762 -3.13750 3.07404 -0.04584 3.06143 -0.03170 -0.02432 3.12708 -1.02370 1.14875 -3.06810 0.98807 -3.12267 -1.05633 3.10275 -1.00798 1.05835 3.13984 -0.00606 1.06241 -2.08348 -1.09955 2.03774 -1.02170 1.06035 -3.13668 1.14506 -3.05608 -0.96993 -3.00895 -0.92690 1.15925 1.09020 -3.10503 -1.02244 -1.09716 0.99080 3.07338 3.10205 -1.09318 0.98940 -1.00181 -3.08884 1.10585 1.18075 -0.90629 -2.99478 -3.02736 1.16879 -0.91970 -2.84391 0.24917 0.27368 -2.91643 0.06649 -3.06700 -3.02345 0.12624 -0.04689 3.10791 3.08717 -0.04121 1.11373 -2.12784 -2.01979 1.02184 -0.00362 3.12463 -3.13940 -0.01115 0.04151 -3.11040 -3.10614 0.02514 3.10585 -1.02823 0.95433 -0.02949 2.11961 -2.18101 -1.05202 -3.13717 1.06150 3.09536 1.01021 -1.07430 1.08732 -0.99783 -3.08234 -0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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0.00005 0.00005 0.00004 0.00005 0.00005 0.00005 0.00006 0.00005 0.00005 2.28563 2.55170 1.83171 2.27509 2.78566 2.41820 2.61473 2.63345 1.90795 2.52470 2.52372 2.94189 2.92042 2.90318 2.90307 2.89884 2.07151 2.05916 2.06455 2.06397 2.06607 2.06565 2.06573 2.06580 2.06632 2.06281 2.78693 2.65606 2.62482 2.83521 2.64201 2.64002 2.86137 2.05087 2.04828 2.89089 2.07207 2.07154 2.06633 2.06372 2.06614 1.87299 1.86898 1.90139 2.20609 2.17451 2.07628 1.93343 1.82844 1.91519 1.91748 1.97161 1.89181 1.94687 1.95532 1.83597 1.92863 1.88931 1.90398 2.21768 2.25004 1.81546 1.92698 1.92628 1.91614 1.88444 1.91615 1.89330 1.93381 1.92200 1.95254 1.88791 1.89137 1.87400 1.92923 1.91939 1.96191 1.89084 1.88497 1.87526 2.01037 2.18278 2.08981 2.01786 2.13129 2.13298 2.05646 2.17320 2.05350 2.03220 2.09298 2.15798 2.10697 2.07950 2.09664 2.16109 2.01330 2.10875 2.02853 1.88276 1.88523 1.90820 1.90853 1.84139 2.16103 1.95276 2.16478 1.94834 1.92090 1.94887 1.87879 1.88611 1.87800 0.13368 -3.10762 2.06296 -0.00370 -2.03140 0.01289 3.13144 -3.13254 0.01323 0.05972 -3.07770 -0.01768 -3.13755 3.07438 -0.04549 3.06136 -0.03172 -0.02437 3.12703 -1.02372 1.14874 -3.06813 0.98807 -3.12266 -1.05634 3.10274 -1.00799 1.05833 3.13973 -0.00614 1.06228 -2.08359 -1.09966 2.03765 -1.02167 1.06039 -3.13664 1.14509 -3.05604 -0.96988 -3.00893 -0.92688 1.15928 1.09022 -3.10501 -1.02241 -1.09713 0.99083 3.07343 3.10206 -1.09316 0.98943 -1.00186 -3.08890 1.10578 1.18069 -0.90634 -2.99484 -3.02739 1.16876 -0.91974 -2.84407 0.24896 0.27350 -2.91665 0.06656 -3.06687 -3.02333 0.12642 -0.04693 3.10788 3.08707 -0.04131 1.11356 -2.12799 -2.01989 1.02175 -0.00365 3.12460 -3.13944 -0.01119 0.04158 -3.11033 -3.10605 0.02522 3.10567 -1.02841 0.95415 -0.02968 2.11942 -2.18120 -1.05198 -3.13713 1.06154 3.09541 1.01026 -1.07425 1.08738 -0.99778 -3.08229 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.000847 0.000162 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.266380e-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 R41 1 2 2 3 4 4 5 5 5 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 14 15 15 16 16 16 17 18 19 19 19 21 21 21 9 20 40 20 7 13 9 13 32 14 18 8 9 10 11 12 22 23 24 25 26 27 28 29 30 31 14 15 17 20 17 18 19 33 34 21 35 36 37 38 39 1.2095 1.3503 0.9693 1.2039 1.4741 1.2796 1.3836 1.3936 1.0096 1.336 1.3355 1.5568 1.5454 1.5363 1.5362 1.534 1.0962 1.0897 1.0925 1.0922 1.0933 1.0931 1.0931 1.0932 1.0934 1.0916 1.4748 1.4055 1.389 1.5003 1.3981 1.397 1.5142 1.0853 1.0839 1.5298 1.0965 1.0962 1.0935 1.0921 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 20 7 9 9 13 14 4 4 4 8 8 9 7 7 7 11 11 12 1 1 5 7 7 7 23 23 24 8 8 8 26 26 27 8 8 8 29 29 30 4 4 5 6 6 13 14 14 17 17 17 18 15 15 16 6 6 16 16 16 16 21 21 35 2 2 3 19 19 19 37 37 38 2 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 40 13 13 32 32 18 8 9 10 9 10 10 11 12 22 12 22 22 5 7 7 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 5 14 14 13 15 15 17 20 20 18 19 19 16 33 33 16 34 34 21 35 36 35 36 36 3 15 15 37 38 39 38 39 39 107.3139 107.0854 108.9417 126.4009 124.5883 118.9621 110.7768 104.7609 109.7324 109.864 112.9661 108.3924 111.547 112.0325 105.1937 110.5016 108.2486 109.0902 127.0643 128.9161 104.019 110.4084 110.3673 109.7868 107.9703 109.7875 108.4779 110.7988 110.1218 111.8725 108.1696 108.3681 107.3725 110.5366 109.9733 112.4096 108.3375 108.0007 107.4439 115.1849 125.0643 119.7378 115.6147 122.1133 122.2113 117.8269 124.5141 117.6575 116.437 119.9188 123.6433 120.7201 119.147 120.1285 123.8217 115.3529 120.8231 116.2269 107.8743 108.015 109.3312 109.3504 105.5045 123.8169 111.886 124.0319 111.6315 110.0589 111.662 107.6467 108.0666 107.6018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 40 40 13 13 13 7 7 13 13 32 32 9 9 32 32 18 18 14 14 4 4 4 9 9 9 10 10 10 4 4 8 8 10 10 4 4 4 8 8 8 9 9 9 7 7 7 12 12 12 22 22 22 7 7 7 11 11 11 22 22 22 4 4 5 5 6 6 13 13 14 14 20 20 14 14 17 17 18 18 19 19 17 17 19 19 17 17 17 18 18 18 16 16 16 35 35 35 36 36 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 20 20 7 7 7 13 13 9 9 9 9 13 13 13 13 14 14 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 20 20 20 20 17 17 17 17 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 3 15 8 9 10 5 14 1 7 1 7 4 14 4 14 13 15 16 34 11 12 22 11 12 22 11 12 22 1 5 1 5 1 5 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 6 15 6 15 17 20 17 20 16 33 16 33 2 3 2 3 15 33 15 33 6 34 6 34 21 35 36 21 35 36 37 38 39 37 38 39 37 38 7.6549 -178.0586 118.1952 -0.2156 -116.3932 0.7387 179.419 -179.4873 0.753 3.4389 -176.3207 -1.0095 -179.7655 176.1296 -2.6264 175.4072 -1.8162 -1.3933 179.1684 -58.6538 65.8185 -175.7893 56.612 -178.9157 -60.5235 177.7746 -57.7531 60.6391 179.8995 -0.3469 60.8718 -119.3747 -62.9998 116.7537 -58.5391 60.7533 -179.7187 65.6069 -175.1006 -55.5727 -172.4001 -53.1076 66.4203 62.4638 -177.9049 -58.5817 -62.8627 56.7686 176.0918 177.7341 -62.6346 56.6886 -57.3992 -176.9778 63.3603 67.652 -51.9265 -171.5885 -173.4547 66.9667 -52.6952 -162.9442 14.2763 15.6804 -167.0991 3.8098 -175.7264 -173.2309 7.2329 -2.6868 178.0704 176.8818 -2.3611 63.8118 -121.9162 -115.7252 58.5469 -0.2076 179.0279 -179.8744 -0.6389 2.3782 -178.213 -177.9687 1.4402 177.9519 -58.9134 54.6792 -1.6898 121.445 -124.9625 -60.2766 -179.7469 60.8196 177.351 57.8807 -61.5528 62.2988 -57.1715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0437935322 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.17879999999985 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;6;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1579,-2.7987,.216;-.0562,2.3451,1.0229;.7139,2.9927,-.9945;-1.3783,.2081,-.545;-1.0209,-1.8889,.2114;1.7072,-1.4631,.1014;-2.6901,-.4635,-.5101;-3.6595,.2685,.4636;-2.3908,-1.885,.0169;-3.2498,-.5829,-1.9359;-3.0926,.3213,1.8904;-4.0118,1.6786,-.0271;-.5126,-.6359,-.1258;.935,-.3787,-.0111;1.473,.9181,-.077;3.679,-.0803,-.008;2.8559,1.0458,-.1028;3.0342,-1.3134,.1162;5.1844,.0801,-.0352;.6567,2.1764,-.1114;6.0039,-1.2019,.123;-4.5687,-.3437,.4779;-3.3469,.4029,-2.3898;-2.5774,-1.1765,-2.5598;-4.224,-1.0759,-1.9106;-2.1596,.8906,1.9166;-3.8067,.8061,2.5611;-2.8976,-.678,2.2884;-3.1059,2.2754,-.1612;-4.6492,2.1807,.7059;-4.5513,1.6663,-.9759;-.4594,-2.6756,.5033;3.2939,2.0353,-.1854;3.6035,-2.2295,.2238;5.4538,.569,-.979;5.4641,.7895,.7524;5.7983,-1.6967,1.0762;7.0708,-.9706,.0934;5.7977,-1.9144,-.6803;-.5786,3.1548,.9176; 0.5815530 0.1883991 0.1573980 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= 595 595 595 595 595 MxSgAt= 40 MxSgA2= 40. 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= 576 RedAO= T EigKep= 1.37D-06 NBF= 576 NBsUse= 574 1.00D-06 EigRej= 3.39D-07 NBFU= 574 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= 594 594 594 594 594 MxSgAt= 40 MxSgA2= 40. 1 1.80248396e+00 5.18145067e-01 5.65101508e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009087071 0.010137566 0.001645311 0.006972811 -0.000923638 0.014310355 0.000417661 -0.009867301 -0.010924785 0.000717758 -0.012750660 -0.003438742 -0.002584992 0.007635466 0.002442204 0.003957090 0.011575379 0.000806135 0.006718296 -0.000179461 -0.002136383 0.003586800 -0.000195274 0.001648628 0.000121932 -0.003284287 -0.001290582 0.002266523 -0.000431380 -0.005266827 -0.000620093 0.000653259 0.004853098 0.002043004 -0.004499826 -0.001057328 -0.011473869 -0.000259380 0.001287943 0.006664271 -0.003334341 -0.000160299 -0.001084462 -0.002228478 -0.000602290 -0.002089492 -0.001103652 -0.000369897 -0.003017860 -0.005338625 0.000225291 -0.007704602 0.005466005 0.000509192 -0.001840959 -0.001360598 -0.000191215 -0.005875453 0.007794149 -0.001860692 -0.003216678 0.002579515 0.000274820 0.000228289 0.001240807 -0.000429560 -0.000379365 -0.001390472 0.000092980 -0.001565931 0.001185360 -0.000359393 0.001420444 0.001220848 0.000829127 -0.001967739 -0.000915777 -0.000829369 0.001339819 -0.000895339 0.001095250 -0.000484662 0.002040218 -0.000560783 -0.001926576 -0.000422929 -0.000165133 0.001069959 -0.000547579 0.001617401 0.000638523 0.000053347 -0.001414607 -0.000992957 0.002055575 0.000421748 0.000140266 -0.001134965 -0.000154152 -0.000363850 0.000429813 0.000085265 -0.000124423 -0.001172444 -0.001458039 -0.000183262 -0.001288789 0.001333977 0.000809489 0.000893269 0.001689081 -0.002278743 -0.000322429 -0.000106009 0.000825185 0.001144879 -0.001565071 0.000750774 -0.002257831 -0.000826648 0.014310355 0.003803866 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -973.325263074876 -973.325264183128 -0.000001108253 -973.325264170721 0.000000012408 -973.325264197554 -0.000000026833 -973.325264197891 -0.000000000337 -973.325264198273 -0.000000000382 -973.325264198268 0.000000000005 -973.325264198091 0.000000000176 -973.325264198269 -0.000000000178 -973.325264198 9 9.693145210277e+02 -5.708570210478e+03 2.046206906400e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414853320 LenY= 1414496314 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) PT77299.500S Fri Sep 6 23:18:16 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.333889 -0.062719 -0.214337 0.283513 -0.298583 0.080099 0.471328 -0.024653 -0.083043 -0.320028 -0.432712 -0.619498 -0.376822 -0.961568 0.033631 0.344469 1.136479 -0.667530 -0.146158 -0.375610 -0.578474 0.165154 0.159487 0.151638 0.170610 0.148667 0.140119 0.143623 0.139559 0.140001 0.142352 0.326594 0.141531 0.131906 0.177524 0.175567 0.145504 0.150118 0.147387 0.248765 -0.00000 -19.18421 -19.13049 -19.10794 -14.36193 -14.34280 -14.30839 -10.32770 -10.28261 -10.26541 -10.25043 -10.23289 -10.22624 -10.22067 -10.21952 -10.21861 -10.20293 -10.18441 -10.18404 -10.16814 -10.15892 -10.15626 -1.12762 -1.06306 -1.03995 -1.00897 -0.97666 -0.89212 -0.85382 -0.83391 -0.81025 -0.77604 -0.74877 -0.71483 -0.69198 -0.68110 -0.66012 -0.65069 -0.62516 -0.61274 -0.60441 -0.56728 -0.55235 -0.53497 -0.51257 -0.50696 -0.50082 -0.48598 -0.48125 -0.47486 -0.45700 -0.45289 -0.44715 -0.44101 -0.43388 -0.43177 -0.42812 -0.41961 -0.41023 -0.39246 -0.39134 -0.38903 -0.38554 -0.38306 -0.38181 -0.37720 -0.35989 -0.34585 -0.34288 -0.33693 -0.33518 -0.32501 -0.31422 -0.30360 -0.28775 -0.28489 -0.25714 -0.25517 -0.07917 -0.06432 -0.01258 -0.01024 -0.00376 -0.00057 0.00638 0.01387 0.01494 0.02142 0.02385 0.03232 0.03406 0.03898 0.04168 0.04713 0.05049 0.05405 0.05941 0.06227 0.06635 0.07230 0.07472 0.07866 0.08239 0.08690 0.08929 0.09203 0.09375 0.09885 0.10301 0.10671 0.11173 0.11467 0.11848 0.11979 0.12475 0.12775 0.12920 0.13656 0.13876 0.14068 0.14654 0.14971 0.15496 0.15778 0.15948 0.16076 0.16507 0.16961 0.17098 0.17480 0.17708 0.17941 0.18293 0.18591 0.18835 0.19161 0.19528 0.19862 0.19897 0.20544 0.20635 0.20905 0.21215 0.21577 0.21865 0.22251 0.22389 0.22448 0.22783 0.23220 0.23465 0.24120 0.24275 0.24648 0.24872 0.25383 0.25587 0.25951 0.26261 0.26620 0.26939 0.27190 0.27592 0.27916 0.28094 0.28568 0.28872 0.29185 0.29728 0.30099 0.30331 0.30551 0.30828 0.31395 0.31781 0.32079 0.32380 0.32982 0.33307 0.33762 0.34463 0.34926 0.35121 0.35399 0.36087 0.36423 0.36502 0.37410 0.37886 0.38522 0.38832 0.39153 0.39387 0.40357 0.40757 0.40919 0.42352 0.42606 0.43454 0.44048 0.44255 0.45602 0.46563 0.47060 0.47620 0.47751 0.48366 0.48654 0.49014 0.49495 0.51191 0.52030 0.53086 0.53624 0.54401 0.54543 0.55633 0.55844 0.56565 0.57010 0.57689 0.58168 0.59103 0.60335 0.60376 0.60669 0.61533 0.61912 0.62889 0.63330 0.63864 0.64758 0.64917 0.65221 0.65806 0.66340 0.67240 0.67400 0.67689 0.68053 0.68650 0.68957 0.69450 0.69805 0.70768 0.70879 0.71345 0.71483 0.73453 0.73550 0.73959 0.74624 0.75898 0.76385 0.76547 0.77683 0.78072 0.78508 0.79265 0.79692 0.80257 0.80282 0.81818 0.82588 0.83947 0.85611 0.85905 0.87925 0.88090 0.88966 0.90446 0.91595 0.91741 0.92714 0.93461 0.94048 0.94968 0.95435 0.95834 0.96464 0.98226 0.98684 0.99737 1.00432 1.02200 1.02494 1.03739 1.05211 1.06793 1.07678 1.08566 1.09078 1.11541 1.12923 1.13056 1.15124 1.16009 1.16739 1.17500 1.18299 1.19375 1.19435 1.20776 1.21376 1.22827 1.23511 1.23847 1.23907 1.24610 1.25867 1.26615 1.28237 1.28796 1.29987 1.31439 1.32529 1.33264 1.33797 1.35415 1.37006 1.37356 1.38306 1.41718 1.44348 1.44713 1.45076 1.46318 1.46737 1.47464 1.48290 1.48345 1.49695 1.49984 1.51580 1.52096 1.53192 1.53620 1.54349 1.54994 1.55159 1.56083 1.57155 1.57851 1.58505 1.58790 1.59138 1.59502 1.60254 1.61631 1.61987 1.62702 1.63397 1.64688 1.65277 1.66746 1.67229 1.67615 1.67813 1.68564 1.69641 1.70096 1.71109 1.71453 1.73280 1.74096 1.75627 1.75819 1.76897 1.77551 1.78852 1.79669 1.80174 1.81154 1.81732 1.82527 1.83313 1.83535 1.84215 1.86649 1.87857 1.88016 1.89343 1.91089 1.91889 1.92971 1.93504 1.95928 1.96420 1.96822 1.98389 1.99911 2.01282 2.02317 2.04129 2.05123 2.07124 2.07668 2.08932 2.09876 2.11447 2.12079 2.12490 2.13873 2.15162 2.15767 2.16501 2.19196 2.20450 2.21439 2.23288 2.24101 2.26107 2.27821 2.29299 2.31024 2.32201 2.32455 2.33719 2.35813 2.36453 2.39027 2.40515 2.41786 2.42491 2.43624 2.45649 2.47364 2.48086 2.49237 2.50078 2.50993 2.51495 2.51818 2.52655 2.53750 2.55441 2.55842 2.56771 2.57201 2.58331 2.59134 2.60806 2.61355 2.61647 2.62561 2.63462 2.63945 2.65695 2.66064 2.66905 2.69371 2.70045 2.70621 2.71817 2.72365 2.73279 2.75059 2.77533 2.78482 2.79357 2.79599 2.81103 2.82699 2.83262 2.83933 2.85266 2.86300 2.87311 2.88310 2.89963 2.90603 2.90787 2.91547 2.92793 2.93809 2.94807 2.96162 2.96999 2.98140 2.98988 3.00351 3.01110 3.02867 3.03926 3.05639 3.07095 3.07296 3.09846 3.12487 3.14253 3.18447 3.20233 3.21538 3.22906 3.24892 3.26117 3.29412 3.33449 3.35321 3.36375 3.37666 3.39560 3.43207 3.47827 3.50051 3.52961 3.57136 3.59501 3.60553 3.64962 3.66426 3.72408 3.77251 3.77916 3.78290 3.79040 3.79210 3.80042 3.80818 3.81513 3.81787 3.82698 3.85435 3.86230 3.91352 3.94387 3.95916 3.98299 4.02576 4.07281 4.08178 4.09799 4.14714 4.18668 4.26435 4.29849 4.34379 4.37869 4.44305 4.48218 4.61161 4.87208 4.92901 5.08578 5.11219 5.12123 5.17459 5.18290 5.26509 5.29145 5.42580 5.59771 5.82514 5.86301 23.64900 23.79384 23.81821 23.83866 23.86255 23.90159 23.91809 23.94127 23.95789 23.97494 23.98539 23.98934 24.02798 24.04167 24.10606 35.57905 35.67921 35.76383 49.88143 50.00241 50.07032 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.334005 -0.074707 -0.212064 0.280780 -0.278499 0.073561 0.477990 -0.045900 -0.071577 -0.310734 -0.450996 -0.619843 -0.351972 -0.976213 0.118270 0.331806 1.096724 -0.657725 -0.158673 -0.429759 -0.579255 0.164393 0.159518 0.153328 0.171193 0.157730 0.140726 0.145064 0.147442 0.140104 0.142301 0.324899 0.145682 0.134340 0.180626 0.173418 0.146888 0.151182 0.147245 0.246712 -0.00000 1.85259899e+00 4.84782101e-01 4.79430517e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7088 1.2322 1.2186 5.0176 -108.1551 -134.7846 -128.3978 -13.4295 2.3106 7.1109 15.6240 -11.0054 -4.6186 -13.4295 2.3106 7.1109 116.2533 30.4046 -0.4119 31.0883 47.3919 -6.7235 -11.8754 -7.7781 23.5693 -6.0783 -6624.6312 -1928.9094 -644.8479 -124.0611 15.8544 -145.1518 83.5183 2.5328 3.9434 -1609.3200 -1283.7665 -428.2540 24.1383 14.6644 1.9270 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -973.3252642 2.568E-9 5.188E-6 10.6182368,-7.8337226,-2.7845142,-10.9446244,-1.0320922,-5.0640362 C01 [X(C15H19N3O3)] -1.8816968 -0.3594935 0.4764156 -0.000003063 0.000000712 0.000000789 -0.000007317 0.000003415 -0.000012113 -0.000001980 -0.000012266 -0.000011315 0.000009363 -0.000008686 0.000000389 -0.000009234 0.000006338 -0.000015826 0.000010316 -0.000002755 0.000000015 -0.000009365 -0.000010806 -0.000003800 0.000005005 -0.000002659 0.000006058 0.000010839 0.000006720 0.000000541 -0.000000070 -0.000000096 -0.000001170 0.000002070 0.000000085 0.000001346 0.000000206 0.000001099 -0.000001972 -0.000006303 0.000000593 -0.000000287 -0.000000336 0.000012296 0.000003153 -0.000002962 -0.000001891 -0.000007589 -0.000003850 0.000001535 0.000000288 0.000004582 -0.000000056 0.000000756 -0.000004043 -0.000001083 -0.000000862 0.000001566 0.000002081 -0.000000927 0.000005491 0.000009382 0.000031742 0.000000059 -0.000000388 -0.000000686 -0.000001717 0.000000347 -0.000002184 -0.000000737 -0.000003115 0.000002165 -0.000000232 -0.000000170 0.000000463 -0.000000285 -0.000000834 0.000001140 -0.000001039 0.000000538 -0.000000322 -0.000000199 0.000000401 -0.000000019 -0.000001357 0.000000690 -0.000000675 -0.000001899 0.000000043 0.000001655 -0.000000488 0.000000844 0.000002062 -0.000000847 0.000001096 -0.000001141 0.000001851 -0.000001738 0.000009082 0.000001244 -0.000000426 -0.000000225 0.000000773 -0.000001144 0.000001078 0.000000406 -0.000000568 -0.000000473 -0.000000323 -0.000000219 0.000000505 0.000001093 0.000000866 0.000000105 0.000000298 -0.000000178 -0.000000307 0.000001456 0.000000462 -0.000001190 0.000001029 -0.000000464 -0.000000252 270.17879999999985 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;6;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2688,2.6178,.1225;-.0999,-2.3007,1.2134;-.871,-3.0446,-.7701;1.3517,-.3423,-.4689;1.0889,1.8161,.1391;-1.6552,1.5186,.0074;2.695,.2647,-.4547;3.6115,-.4466,.5834;2.4597,1.7317,-.0294;3.2814,.2598,-1.8747;3.0211,-.3749,1.9998;3.8997,-1.9022,.1945;.5234,.5697,-.1231;-.9369,.3924,-.0183;-1.5385,-.8778,-.0073;-3.6922,.2303,-.0459;-2.9255,-.9387,-.0501;-2.9881,1.4358,.0076;-5.2032,.1427,-.0901;-.7862,-2.1743,.0574;-5.9594,1.4713,-.033;4.55,.1197,.5736;3.3356,-.758,-2.2599;2.6494,.8423,-2.5491;4.2788,.7049,-1.8644;2.0603,-.8945,2.0467;3.6996,-.8478,2.7145;2.8707,.6574,2.3266;2.967,-2.4615,.0838;4.4999,-2.3844,.971;4.4534,-1.9807,-.7429;.5634,2.6474,.3674;-3.4115,-1.9088,-.0746;-3.5121,2.3839,.0433;-5.4826,-.3949,-1.004;-5.5301,-.4971,.7378;-5.7436,2.0187,.8886;-7.036,1.2913,-.0668;-5.7055,2.1169,-.8781;.3826,-3.1404,1.1721; Gaussian 16 GINC-HAMILTON37 ALCAMI Optimization imazethapyr CONF26 gas EM64L-G16RevC.01 114 C1[X(C15H19N3O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.17879999999985 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;6;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2688,2.6178,.1225;-.0999,-2.3007,1.2134;-.871,-3.0446,-.7701;1.3517,-.3423,-.4689;1.0889,1.8161,.1391;-1.6552,1.5186,.0074;2.695,.2647,-.4547;3.6115,-.4466,.5834;2.4597,1.7317,-.0294;3.2814,.2598,-1.8747;3.0211,-.3749,1.9998;3.8997,-1.9022,.1945;.5234,.5697,-.1231;-.9369,.3924,-.0183;-1.5385,-.8778,-.0073;-3.6922,.2303,-.0459;-2.9255,-.9387,-.0501;-2.9881,1.4358,.0076;-5.2032,.1427,-.0901;-.7862,-2.1743,.0574;-5.9594,1.4713,-.033;4.55,.1197,.5736;3.3356,-.758,-2.2599;2.6494,.8423,-2.5491;4.2788,.7049,-1.8644;2.0603,-.8945,2.0467;3.6996,-.8478,2.7145;2.8707,.6574,2.3266;2.967,-2.4615,.0838;4.4999,-2.3844,.971;4.4534,-1.9807,-.7429;.5634,2.6474,.3674;-3.4115,-1.9088,-.0746;-3.5121,2.3839,.0433;-5.4826,-.3949,-1.004;-5.5301,-.4971,.7378;-5.7436,2.0187,.8886;-7.036,1.2913,-.0668;-5.7055,2.1169,-.8781;.3826,-3.1404,1.1721; Optimization imazethapyr CONF26 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 4 4 5 5 5 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 14 15 15 16 16 16 17 18 19 19 19 21 21 21 9 20 40 20 7 13 9 13 32 14 18 8 9 10 11 12 22 23 24 25 26 27 28 29 30 31 14 15 17 20 17 18 19 33 34 21 35 36 37 38 39 1.2095 1.3503 0.9693 1.2039 1.4741 1.2796 1.3836 1.3936 1.0096 1.336 1.3355 1.5568 1.5454 1.5363 1.5362 1.534 1.0962 1.0897 1.0925 1.0922 1.0933 1.0931 1.0931 1.0932 1.0934 1.0916 1.4748 1.4055 1.389 1.5003 1.3981 1.397 1.5142 1.0853 1.0839 1.5298 1.0965 1.0962 1.0935 1.0921 1.0934 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 20 7 9 9 13 14 4 4 4 8 8 9 7 7 7 11 11 12 1 1 5 7 7 7 23 23 24 8 8 8 26 26 27 8 8 8 29 29 30 4 4 5 6 6 13 14 14 17 17 17 18 15 15 16 6 6 16 16 16 16 21 21 35 2 2 3 19 19 19 37 37 38 2 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 40 13 13 32 32 18 8 9 10 9 10 10 11 12 22 12 22 22 5 7 7 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 5 14 14 13 15 15 17 20 20 18 19 19 16 33 33 16 34 34 21 35 36 35 36 36 3 15 15 37 38 39 38 39 39 107.3139 107.0854 108.9417 126.4009 124.5883 118.9621 110.7768 104.7609 109.7324 109.864 112.9661 108.3924 111.547 112.0325 105.1937 110.5016 108.2486 109.0902 127.0643 128.9161 104.019 110.4084 110.3673 109.7868 107.9703 109.7875 108.4779 110.7988 110.1218 111.8725 108.1696 108.3681 107.3725 110.5366 109.9733 112.4096 108.3375 108.0007 107.4439 115.1849 125.0643 119.7378 115.6147 122.1133 122.2113 117.8269 124.5141 117.6575 116.437 119.9188 123.6433 120.7201 119.147 120.1285 123.8217 115.3529 120.8231 116.2269 107.8743 108.015 109.3312 109.3504 105.5045 123.8169 111.886 124.0319 111.6315 110.0589 111.662 107.6467 108.0666 107.6018 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 40 40 13 13 13 7 7 13 13 32 32 9 9 32 32 18 18 14 14 4 4 4 9 9 9 10 10 10 4 4 8 8 10 10 4 4 4 8 8 8 9 9 9 7 7 7 12 12 12 22 22 22 7 7 7 11 11 11 22 22 22 4 4 5 5 6 6 13 13 14 14 20 20 14 14 17 17 18 18 19 19 17 17 19 19 17 17 17 18 18 18 16 16 16 35 35 35 36 36 36 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 7 7 7 13 13 9 9 9 9 13 13 13 13 14 14 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 20 20 20 20 17 17 17 17 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 3 15 8 9 10 5 14 1 7 1 7 4 14 4 14 13 15 16 34 11 12 22 11 12 22 11 12 22 1 5 1 5 1 5 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 6 15 6 15 17 20 17 20 16 33 16 33 2 3 2 3 15 33 15 33 6 34 6 34 21 35 36 21 35 36 37 38 39 37 38 39 37 38 39 7.6549 -178.0586 118.1952 -0.2156 -116.3932 0.7387 179.419 -179.4873 0.753 3.4389 -176.3207 -1.0095 -179.7655 176.1296 -2.6264 175.4072 -1.8162 -1.3933 179.1684 -58.6538 65.8185 -175.7893 56.612 -178.9157 -60.5235 177.7746 -57.7531 60.6391 179.8995 -0.3469 60.8718 -119.3747 -62.9998 116.7537 -58.5391 60.7533 -179.7187 65.6069 -175.1006 -55.5727 -172.4001 -53.1076 66.4203 62.4638 -177.9049 -58.5817 -62.8627 56.7686 176.0918 177.7341 -62.6346 56.6886 -57.3992 -176.9778 63.3603 67.652 -51.9265 -171.5885 -173.4547 66.9667 -52.6952 -162.9442 14.2763 15.6804 -167.0991 3.8098 -175.7264 -173.2309 7.2329 -2.6868 178.0704 176.8818 -2.3611 63.8118 -121.9162 -115.7252 58.5469 -0.2076 179.0279 -179.8744 -0.6389 2.3782 -178.213 -177.9687 1.4402 177.9519 -58.9134 54.6792 -1.6898 121.445 -124.9625 -60.2766 -179.7469 60.8196 177.351 57.8807 -61.5528 62.2988 -57.1715 -176.6051 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00044 0.00180 0.00232 0.00267 0.00323 0.00430 0.00441 0.00592 0.00806 0.01033 0.01519 0.01586 0.01867 0.02003 0.02147 0.02425 0.02449 0.02694 0.02879 0.03378 0.03547 0.03636 0.03770 0.03794 0.04261 0.04288 0.04423 0.04443 0.04561 0.04579 0.04613 0.04625 0.04662 0.04664 0.04836 0.04887 0.06382 0.06520 0.08358 0.08415 0.09143 0.11479 0.11536 0.11915 0.11925 0.12204 0.12220 0.12366 0.13224 0.13929 0.14303 0.14350 0.14518 0.15226 0.15248 0.15318 0.15725 0.16256 0.16361 0.17519 0.18020 0.18381 0.18562 0.18588 0.19686 0.20283 0.20821 0.21019 0.21958 0.22419 0.23531 0.23678 0.24397 0.26451 0.26675 0.26815 0.28868 0.29130 0.29233 0.31016 0.31654 0.32101 0.32857 0.33021 0.33135 0.33183 0.33268 0.33340 0.33365 0.33440 0.33452 0.33561 0.33889 0.34160 0.34243 0.34289 0.34370 0.34658 0.34885 0.35388 0.36065 0.37002 0.39375 0.39559 0.43852 0.44811 0.47024 0.49434 0.50393 0.51244 0.54970 0.61996 0.83723 0.87372 Angle between quadratic step and forces= 72.59 degrees. 1 2 0.00026991 0.00000007 0.00000006 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 2.28563 2.55170 1.83171 2.27509 2.78568 2.41819 2.61472 2.63346 1.90795 2.52473 2.52372 2.94189 2.92038 2.90319 2.90307 2.89886 2.07151 2.05915 2.06454 2.06397 2.06606 2.06565 2.06572 2.06579 2.06631 2.06280 2.78693 2.65603 2.62483 2.83519 2.64201 2.64001 2.86139 2.05087 2.04828 2.89089 2.07206 2.07154 2.06632 2.06371 2.06614 1.87298 1.86899 1.90139 2.20611 2.17448 2.07628 1.93342 1.82842 1.91519 1.91749 1.97163 1.89181 1.94686 1.95534 1.83598 1.92862 1.88929 1.90398 2.21769 2.25001 1.81547 1.92699 1.92627 1.91614 1.88444 1.91615 1.89330 1.93380 1.92199 1.95254 1.88792 1.89138 1.87400 1.92923 1.91940 1.96192 1.89085 1.88497 1.87525 2.01036 2.18278 2.08982 2.01786 2.13128 2.13299 2.05647 2.17318 2.05351 2.03221 2.09298 2.15798 2.10696 2.07951 2.09664 2.16110 2.01329 2.10876 2.02854 1.88276 1.88522 1.90819 1.90852 1.84140 2.16101 1.95278 2.16476 1.94834 1.92089 1.94887 1.87879 1.88612 1.87801 0.13360 -3.10771 2.06289 -0.00376 -2.03145 0.01289 3.13145 -3.13264 0.01314 0.06002 -3.07738 -0.01762 -3.13750 3.07404 -0.04584 3.06143 -0.03170 -0.02432 3.12708 -1.02370 1.14875 -3.06810 0.98807 -3.12267 -1.05633 3.10275 -1.00798 1.05835 3.13984 -0.00606 1.06241 -2.08348 -1.09955 2.03774 -1.02170 1.06035 -3.13668 1.14506 -3.05608 -0.96993 -3.00895 -0.92690 1.15925 1.09020 -3.10503 -1.02244 -1.09716 0.99080 3.07338 3.10205 -1.09318 0.98940 -1.00181 -3.08884 1.10585 1.18075 -0.90629 -2.99478 -3.02736 1.16879 -0.91970 -2.84391 0.24917 0.27368 -2.91643 0.06649 -3.06700 -3.02345 0.12624 -0.04689 3.10791 3.08717 -0.04121 1.11373 -2.12784 -2.01979 1.02184 -0.00362 3.12463 -3.13940 -0.01115 0.04151 -3.11040 -3.10614 0.02514 3.10585 -1.02823 0.95433 -0.02949 2.11961 -2.18101 -1.05202 -3.13717 1.06150 3.09536 1.01021 -1.07430 1.08732 -0.99783 -3.08234 -0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 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-0.00002 -0.00002 -0.00000 -0.00000 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00004 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00004 0.00005 0.00008 0.00009 0.00008 0.00008 0.00002 0.00029 0.00027 -0.00083 -0.00084 -0.00025 -0.00018 0.00085 0.00091 -0.00011 -0.00005 -0.00009 -0.00009 0.00004 0.00003 0.00003 0.00005 0.00004 0.00004 0.00004 0.00002 0.00002 -0.00024 -0.00023 -0.00025 -0.00024 -0.00023 -0.00022 0.00007 0.00007 0.00007 0.00008 0.00008 0.00009 0.00005 0.00005 0.00006 0.00002 0.00002 0.00004 0.00004 0.00005 0.00006 0.00000 0.00001 0.00003 -0.00010 -0.00009 -0.00011 -0.00012 -0.00011 -0.00012 -0.00008 -0.00006 -0.00008 -0.00023 -0.00029 -0.00030 -0.00036 0.00013 0.00024 0.00019 0.00031 -0.00007 -0.00006 -0.00018 -0.00017 -0.00034 -0.00033 -0.00022 -0.00022 -0.00005 -0.00006 -0.00008 -0.00009 0.00014 0.00013 0.00016 0.00016 -0.00041 -0.00042 -0.00042 -0.00044 -0.00045 -0.00045 0.00010 0.00009 0.00009 0.00012 0.00011 0.00011 0.00011 0.00011 0.00010 -0.00000 -0.00005 0.00000 0.00003 -0.00003 0.00002 0.00001 -0.00000 -0.00000 -0.00002 0.00002 0.00001 0.00004 -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 -0.00002 0.00002 -0.00002 -0.00001 0.00001 -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 0.00003 -0.00000 0.00001 0.00002 -0.00000 -0.00002 -0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00001 0.00003 -0.00002 -0.00002 -0.00000 -0.00000 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00004 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00004 0.00005 0.00008 0.00009 0.00008 0.00008 0.00002 0.00029 0.00027 -0.00083 -0.00084 -0.00025 -0.00018 0.00085 0.00091 -0.00011 -0.00005 -0.00009 -0.00009 0.00004 0.00003 0.00003 0.00005 0.00004 0.00004 0.00004 0.00002 0.00002 -0.00024 -0.00023 -0.00025 -0.00024 -0.00023 -0.00022 0.00007 0.00007 0.00007 0.00008 0.00008 0.00009 0.00005 0.00005 0.00006 0.00002 0.00002 0.00004 0.00004 0.00005 0.00006 0.00000 0.00001 0.00003 -0.00010 -0.00009 -0.00011 -0.00012 -0.00011 -0.00012 -0.00008 -0.00006 -0.00008 -0.00023 -0.00029 -0.00030 -0.00036 0.00013 0.00024 0.00019 0.00031 -0.00007 -0.00006 -0.00018 -0.00017 -0.00034 -0.00033 -0.00022 -0.00022 -0.00005 -0.00006 -0.00008 -0.00009 0.00014 0.00013 0.00016 0.00016 -0.00041 -0.00042 -0.00042 -0.00044 -0.00045 -0.00045 0.00010 0.00009 0.00009 0.00012 0.00011 0.00011 0.00011 0.00011 0.00010 2.28562 2.55165 1.83171 2.27512 2.78565 2.41820 2.61473 2.63345 1.90795 2.52471 2.52374 2.94190 2.92042 2.90319 2.90307 2.89884 2.07151 2.05916 2.06454 2.06397 2.06607 2.06565 2.06572 2.06580 2.06631 2.06280 2.78691 2.65605 2.62481 2.83518 2.64201 2.64000 2.86138 2.05087 2.04828 2.89089 2.07207 2.07154 2.06633 2.06371 2.06614 1.87298 1.86899 1.90140 2.20612 2.17451 2.07628 1.93343 1.82844 1.91519 1.91747 1.97163 1.89181 1.94686 1.95532 1.83596 1.92862 1.88932 1.90400 2.21768 2.25004 1.81545 1.92697 1.92627 1.91614 1.88445 1.91616 1.89330 1.93379 1.92200 1.95254 1.88792 1.89137 1.87401 1.92921 1.91939 1.96191 1.89084 1.88498 1.87527 2.01036 2.18279 2.08981 2.01787 2.13128 2.13298 2.05646 2.17322 2.05348 2.03220 2.09298 2.15798 2.10697 2.07949 2.09665 2.16110 2.01328 2.10876 2.02853 1.88275 1.88523 1.90820 1.90853 1.84140 2.16101 1.95280 2.16474 1.94832 1.92089 1.94887 1.87880 1.88612 1.87801 0.13365 -3.10766 2.06298 -0.00367 -2.03136 0.01298 3.13147 -3.13236 0.01342 0.05919 -3.07822 -0.01787 -3.13768 3.07489 -0.04493 3.06132 -0.03175 -0.02440 3.12699 -1.02366 1.14878 -3.06807 0.98812 -3.12263 -1.05629 3.10279 -1.00796 1.05838 3.13960 -0.00628 1.06216 -2.08372 -1.09979 2.03752 -1.02163 1.06041 -3.13661 1.14513 -3.05600 -0.96984 -3.00890 -0.92685 1.15931 1.09022 -3.10501 -1.02240 -1.09712 0.99085 3.07345 3.10205 -1.09317 0.98943 -1.00191 -3.08893 1.10574 1.18063 -0.90639 -2.99491 -3.02744 1.16873 -0.91979 -2.84414 0.24887 0.27338 -2.91679 0.06662 -3.06676 -3.02326 0.12655 -0.04696 3.10785 3.08699 -0.04138 1.11339 -2.12817 -2.02001 1.02162 -0.00367 3.12456 -3.13948 -0.01124 0.04164 -3.11027 -3.10598 0.02530 3.10544 -1.02865 0.95391 -0.02993 2.11916 -2.18146 -1.05192 -3.13708 1.06159 3.09548 1.01032 -1.07419 1.08743 -0.99772 -3.08224 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.001541 0.000270 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.344376e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 4 4 5 5 5 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 14 15 15 16 16 16 17 18 19 19 19 21 21 21 9 20 40 20 7 13 9 13 32 14 18 8 9 10 11 12 22 23 24 25 26 27 28 29 30 31 14 15 17 20 17 18 19 33 34 21 35 36 37 38 39 1.2095 1.3503 0.9693 1.2039 1.4741 1.2796 1.3836 1.3936 1.0096 1.336 1.3355 1.5568 1.5454 1.5363 1.5362 1.534 1.0962 1.0897 1.0925 1.0922 1.0933 1.0931 1.0931 1.0932 1.0934 1.0916 1.4748 1.4055 1.389 1.5003 1.3981 1.397 1.5142 1.0853 1.0839 1.5298 1.0965 1.0962 1.0935 1.0921 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 20 7 9 9 13 14 4 4 4 8 8 9 7 7 7 11 11 12 1 1 5 7 7 7 23 23 24 8 8 8 26 26 27 8 8 8 29 29 30 4 4 5 6 6 13 14 14 17 17 17 18 15 15 16 6 6 16 16 16 16 21 21 35 2 2 3 19 19 19 37 37 38 2 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 40 13 13 32 32 18 8 9 10 9 10 10 11 12 22 12 22 22 5 7 7 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 5 14 14 13 15 15 17 20 20 18 19 19 16 33 33 16 34 34 21 35 36 35 36 36 3 15 15 37 38 39 38 39 39 107.3139 107.0854 108.9417 126.4009 124.5883 118.9621 110.7768 104.7609 109.7324 109.864 112.9661 108.3924 111.547 112.0325 105.1937 110.5016 108.2486 109.0902 127.0643 128.9161 104.019 110.4084 110.3673 109.7868 107.9703 109.7875 108.4779 110.7988 110.1218 111.8725 108.1696 108.3681 107.3725 110.5366 109.9733 112.4096 108.3375 108.0007 107.4439 115.1849 125.0643 119.7378 115.6147 122.1133 122.2113 117.8269 124.5141 117.6575 116.437 119.9188 123.6433 120.7201 119.147 120.1285 123.8217 115.3529 120.8231 116.2269 107.8743 108.015 109.3312 109.3504 105.5045 123.8169 111.886 124.0319 111.6315 110.0589 111.662 107.6467 108.0666 107.6018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 40 40 13 13 13 7 7 13 13 32 32 9 9 32 32 18 18 14 14 4 4 4 9 9 9 10 10 10 4 4 8 8 10 10 4 4 4 8 8 8 9 9 9 7 7 7 12 12 12 22 22 22 7 7 7 11 11 11 22 22 22 4 4 5 5 6 6 13 13 14 14 20 20 14 14 17 17 18 18 19 19 17 17 19 19 17 17 17 18 18 18 16 16 16 35 35 35 36 36 2 2 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 20 20 7 7 7 13 13 9 9 9 9 13 13 13 13 14 14 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 20 20 20 20 17 17 17 17 18 18 18 18 19 19 19 19 19 19 21 21 21 21 21 21 21 21 3 15 8 9 10 5 14 1 7 1 7 4 14 4 14 13 15 16 34 11 12 22 11 12 22 11 12 22 1 5 1 5 1 5 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 6 15 6 15 17 20 17 20 16 33 16 33 2 3 2 3 15 33 15 33 6 34 6 34 21 35 36 21 35 36 37 38 39 37 38 39 37 38 7.6549 -178.0586 118.1952 -0.2156 -116.3932 0.7387 179.419 -179.4873 0.753 3.4389 -176.3207 -1.0095 -179.7655 176.1296 -2.6264 175.4072 -1.8162 -1.3933 179.1684 -58.6538 65.8185 -175.7893 56.612 -178.9157 -60.5235 177.7746 -57.7531 60.6391 179.8995 -0.3469 60.8718 -119.3747 -62.9998 116.7537 -58.5391 60.7533 -179.7187 65.6069 -175.1006 -55.5727 -172.4001 -53.1076 66.4203 62.4638 -177.9049 -58.5817 -62.8627 56.7686 176.0918 177.7341 -62.6346 56.6886 -57.3992 -176.9778 63.3603 67.652 -51.9265 -171.5885 -173.4547 66.9667 -52.6952 -162.9442 14.2763 15.6804 -167.0991 3.8098 -175.7264 -173.2309 7.2329 -2.6868 178.0704 176.8818 -2.3611 63.8118 -121.9162 -115.7252 58.5469 -0.2076 179.0279 -179.8744 -0.6389 2.3782 -178.213 -177.9687 1.4402 177.9519 -58.9134 54.6792 -1.6898 121.445 -124.9625 -60.2766 -179.7469 60.8196 177.351 57.8807 -61.5528 62.2988 -57.1715 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 597 A 576 A 576 908 597 77 77 1719.7674443006 40 40 40 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 -0.0439254487 0.000000 6.060550 0.000000 7.070848 2.254384 0.000000 3.575897 2.961924 3.511905 0.000000 2.322645 4.417660 5.319186 2.257706 0.000000 5.046443 4.296645 4.694918 3.568107 2.763331 0.000000 2.489880 4.144348 4.875146 1.474119 2.310566 4.550810 0.000000 3.117763 4.196307 5.354814 2.494939 3.417619 5.650787 1.556783 0.000000 1.209501 4.935219 5.869810 2.392099 1.383648 4.120556 1.545399 2.539053 0.000000 3.090125 5.246550 5.420501 2.462213 3.359177 5.431100 1.536302 2.578799 2.499343 0.000000 3.541480 3.750697 5.472474 2.980360 3.463482 5.424235 2.557401 1.536240 2.978304 3.934805 0.000000 4.564432 4.146529 4.999524 3.060364 4.661455 6.526415 2.562905 1.534009 3.915211 3.055903 2.522685 0.000000 3.433980 3.227096 3.927574 1.279649 1.393565 2.379830 2.217868 3.326897 2.260159 3.281921 3.411361 4.196538 0.000000 4.760293 3.077434 3.518833 2.445580 2.481107 1.336031 3.660302 4.664109 3.651175 4.610706 4.508562 5.357588 1.474781 0.000000 5.945298 2.363180 2.392104 2.975482 3.765927 2.399356 4.407762 5.201682 4.774509 5.292770 5.007150 5.537573 2.521953 1.405512 0.000000 7.360983 4.571371 4.382807 5.093973 5.040691 2.410854 6.400409 7.361967 6.332520 7.209545 7.044131 7.889463 4.229969 2.760203 2.422404 0.000000 7.144813 3.381700 3.028859 4.338913 4.872465 2.766930 5.762157 6.586051 6.011027 6.579677 6.315240 6.897265 3.765074 2.393202 1.389000 1.398089 0.000000 6.368574 4.874145 5.015989 4.714079 4.096851 1.335495 5.820875 6.886871 5.455958 6.650760 6.584629 7.656302 3.619055 2.301416 2.730226 1.397033 2.376029 0.000000 8.828717 5.806392 5.421222 6.583801 6.514930 3.806766 7.907598 8.860033 7.826194 8.671110 8.501472 9.334177 5.742617 4.274206 3.805068 1.514183 2.521739 2.566781 0.000000 6.277793 1.350303 1.203924 2.864213 4.409695 3.794093 4.281278 4.754024 5.079317 5.118907 4.637429 4.695778 3.045781 2.572169 1.500318 3.773341 2.472842 4.228845 4.990071 0.000000 9.300449 7.079316 6.843165 7.545358 7.058912 4.304718 8.748319 9.780630 8.423174 9.500163 9.390972 10.422844 6.545839 5.137105 5.006364 2.584643 3.874710 2.971838 1.529796 6.329399 0.000000 2.843555 5.281049 6.419170 3.395515 3.878863 6.386090 2.125966 1.096198 2.707673 2.761050 2.148570 2.157492 4.111181 5.525535 6.197029 8.266266 7.575846 7.673047 9.775861 5.831267 10.613381 0.000000 4.132365 5.123178 5.014352 2.704886 4.174767 5.935663 2.171424 2.873596 3.455589 1.089657 4.288512 2.766189 3.773294 4.960190 5.370865 7.434384 6.642165 7.067093 8.856189 4.936108 9.814666 3.205344 0.000000 3.267049 5.620807 5.537615 2.722903 3.257226 5.051948 2.173041 3.521287 2.678829 1.092509 4.723621 4.077165 3.237241 4.412394 5.192097 6.845181 6.363685 6.218499 8.258292 5.262721 8.990984 3.726439 1.765078 0.000000 2.937159 6.138341 6.463441 3.407565 3.927281 6.275155 2.165452 2.786154 2.780376 1.092206 4.204725 3.343607 4.141671 5.541630 6.308316 8.189597 7.608903 7.539624 9.662972 6.134856 10.428933 2.521874 1.784953 1.772812 0.000000 4.183277 2.708904 4.598870 2.671242 3.453979 4.877177 2.829131 2.179029 3.371442 4.266301 1.093314 2.798132 3.035471 3.860520 4.143775 6.223826 5.408982 5.922366 7.642047 3.700988 8.616185 3.065522 4.493596 4.948256 4.772463 0.000000 4.349126 4.335945 6.152934 3.987767 4.532626 6.449987 3.505840 2.170316 3.964832 4.739448 1.093094 2.738951 4.488837 5.523015 5.903171 7.963788 7.179417 7.567538 9.386593 5.379751 10.306545 2.498485 4.988509 5.627161 4.869497 1.770741 0.000000 2.976550 4.337495 6.106877 3.334872 3.049949 5.157859 2.814377 2.192305 2.621719 4.239982 1.093132 3.486563 3.393850 4.479543 5.219676 6.991621 6.464693 6.348905 8.443537 5.151670 9.176107 2.486383 4.822396 4.884210 4.421413 1.772992 1.761631 0.000000 5.088401 3.272227 3.974832 2.721311 4.671988 6.100123 2.792149 2.173652 4.225232 3.367527 2.833372 1.093171 3.898981 4.836895 4.776603 7.183880 6.087566 7.117385 8.576997 3.764218 9.755088 3.067316 2.920761 4.236503 3.942339 2.670287 3.171908 3.842731 0.000000 5.220926 4.606872 5.684488 4.019265 5.474536 7.351653 3.508305 2.166730 4.701614 4.071228 2.698809 1.093446 5.073092 6.184500 6.299929 8.659196 7.633422 8.461165 10.082793 5.368507 11.192489 2.535952 3.799961 5.121264 4.199057 3.054240 2.457858 3.707340 1.772788 0.000000 4.826858 4.966096 5.429723 3.518503 5.149066 7.079763 2.866510 2.195786 4.273825 2.770281 3.486117 1.091588 4.725869 5.934012 6.136839 8.469138 7.484284 8.222610 9.908892 5.303883 10.993085 2.480791 2.246255 3.806056 2.915545 3.832611 3.715529 4.345842 1.767516 1.761476 0.000000 2.716586 5.063554 5.979085 3.202957 1.009644 2.515092 3.301005 4.348550 2.142872 4.256155 4.223611 5.644431 2.135147 2.735826 4.121358 4.911552 5.020682 3.769692 6.303710 5.016518 6.640094 4.724913 5.117092 4.014419 4.749526 4.195935 5.249871 3.622412 5.653132 6.417081 6.146856 0.000000 8.071898 3.574838 2.868448 5.029722 5.845912 3.852138 6.492948 7.203716 6.908442 7.262177 6.930672 7.316197 4.650687 3.379677 2.139052 2.157700 1.085272 3.372272 2.723855 2.642040 4.233091 8.241440 7.185021 7.101141 8.317201 5.955609 7.711865 7.198385 6.404365 7.994332 7.893611 6.062523 0.000000 6.785322 5.912566 6.091413 5.599202 4.636911 2.048915 6.577741 7.684285 6.007727 7.371691 7.356682 8.563202 4.427627 3.255963 3.812671 2.162942 3.375339 1.083904 2.810845 5.311095 2.613101 8.390786 7.878295 6.860047 8.194854 6.768540 8.341945 6.995254 8.090589 9.369561 9.116838 4.096812 4.295540 0.000000 9.323705 6.125572 5.323724 6.855421 7.027092 4.397005 8.222502 9.231699 8.279624 8.831454 9.018609 9.577890 6.146384 4.717449 4.096593 2.124669 2.782828 3.255321 1.096487 5.133124 2.157104 10.168921 8.914607 8.369366 9.860736 8.151768 9.916912 9.054101 8.766365 10.368600 10.065124 6.905799 2.728564 3.563940 0.000000 9.354233 5.741672 5.520024 6.988554 7.037134 4.428533 8.345954 9.143029 8.330262 9.221786 8.644665 9.549409 6.206768 4.739198 4.078340 2.126289 2.756747 3.275828 1.096210 5.077477 2.157142 10.100327 9.362481 8.916356 10.219130 7.712676 9.445549 8.627292 8.745691 10.208652 10.201191 6.867014 2.672312 3.585424 1.745444 0.000000 9.064723 7.114419 7.220146 7.600085 6.876555 4.212140 8.723044 9.679287 8.259532 9.601104 9.153338 10.433093 6.511415 5.154761 5.184150 2.877442 4.191578 2.951111 2.183847 6.545849 1.093450 10.472091 10.002834 9.145726 10.476353 8.410055 10.036217 8.838937 9.828245 11.150025 11.074142 6.359684 4.668166 2.414112 3.078268 2.529345 0.000000 10.391555 7.915311 7.569824 8.554824 8.144518 5.386179 9.792727 10.807983 9.506028 10.525331 10.401552 11.395514 7.593992 6.165178 5.910271 3.508136 4.676503 4.051206 2.163077 7.147482 1.092069 11.662750 10.797287 10.008521 11.471731 9.591032 11.294506 10.211404 10.684878 12.151745 11.965393 7.731682 4.835082 3.691116 2.476891 2.472571 1.764153 0.000000 9.043764 7.437282 7.072816 7.484622 6.876760 4.188947 8.612683 9.773102 8.218245 9.230750 9.520740 10.467292 6.462424 5.143202 5.204837 2.881816 4.213166 2.938158 2.184151 6.594624 1.093354 10.548572 9.587325 8.615136 10.131765 8.827848 10.495376 9.270973 9.853877 11.306218 10.955001 6.413419 4.702597 2.394053 2.524814 3.078141 1.769908 1.763570 0.000000 6.526046 0.969298 2.313587 3.385519 5.112043 5.216881 4.425923 4.246079 5.430960 5.408144 3.910904 3.854745 3.932218 3.954584 3.193897 5.426765 4.157492 5.801632 6.601038 1.881994 7.933588 5.324871 5.116168 5.903172 6.259940 2.936635 4.317166 4.684761 2.885214 4.190939 4.645848 5.846270 4.179248 6.852806 6.831778 6.491197 8.014190 8.729888 8.301053 0.000000 C15H19N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.17879999999985 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;6;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1579,-2.7987,.216;-.0562,2.3451,1.0229;.7139,2.9927,-.9945;-1.3783,.2081,-.545;-1.0209,-1.8889,.2114;1.7072,-1.4631,.1014;-2.6901,-.4635,-.5101;-3.6595,.2685,.4636;-2.3908,-1.885,.0169;-3.2498,-.5829,-1.9359;-3.0926,.3213,1.8904;-4.0118,1.6786,-.0271;-.5126,-.6359,-.1258;.935,-.3787,-.0111;1.473,.9181,-.077;3.679,-.0803,-.008;2.8559,1.0458,-.1028;3.0342,-1.3134,.1162;5.1844,.0801,-.0352;.6567,2.1764,-.1114;6.0039,-1.2019,.123;-4.5687,-.3437,.4779;-3.3469,.4029,-2.3898;-2.5774,-1.1765,-2.5598;-4.224,-1.0759,-1.9106;-2.1596,.8906,1.9166;-3.8067,.8061,2.5611;-2.8976,-.678,2.2884;-3.1059,2.2754,-.1612;-4.6492,2.1807,.7059;-4.5513,1.6663,-.9759;-.4594,-2.6756,.5033;3.2939,2.0353,-.1854;3.6035,-2.2295,.2238;5.4538,.569,-.979;5.4641,.7895,.7524;5.7983,-1.6967,1.0762;7.0708,-.9706,.0934;5.7977,-1.9144,-.6803;-.5786,3.1548,.9176; 0.5815530 0.1883991 0.1573980 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= 576 RedAO= T EigKep= 1.37D-06 NBF= 576 NBsUse= 574 1.00D-06 EigRej= 3.39D-07 NBFU= 574 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= 594 594 594 594 594 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -973.325264198293 -973.325264198 1 9.693145199749e+02 -5.708570208877e+03 2.046206905852e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414853320 LenY= 1414496314 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= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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. 12418 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 120 IRICut= 300 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 76.90% of shell-pairs survive, threshold= 0.20 IRatSp=77. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 3.83D-14 1.00D-09 XBig12= 2.68D+02 7.18D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 3.83D-14 1.00D-09 XBig12= 8.16D+01 1.56D+00. 120 vectors produced by pass 2 Test12= 3.83D-14 1.00D-09 XBig12= 7.51D-01 8.30D-02. 120 vectors produced by pass 3 Test12= 3.83D-14 1.00D-09 XBig12= 3.23D-03 4.80D-03. 120 vectors produced by pass 4 Test12= 3.83D-14 1.00D-09 XBig12= 9.74D-06 2.54D-04. 102 vectors produced by pass 5 Test12= 3.83D-14 1.00D-09 XBig12= 1.60D-08 8.21D-06. 38 vectors produced by pass 6 Test12= 3.83D-14 1.00D-09 XBig12= 2.13D-11 4.43D-07. 3 vectors produced by pass 7 Test12= 3.83D-14 1.00D-09 XBig12= 2.94D-14 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 743 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.443 -7.420 202.037 2.586 -7.119 148.502 368.252 -4.358 329.266 4.436 -24.372 232.582 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT54874.900S Sat Sep 7 01:13:04 2024 -19.18421 -19.13049 -19.10794 -14.36193 -14.34280 -14.30839 -10.32770 -10.28261 -10.26541 -10.25043 -10.23289 -10.22624 -10.22067 -10.21952 -10.21861 -10.20293 -10.18441 -10.18404 -10.16814 -10.15892 -10.15626 -1.12762 -1.06306 -1.03995 -1.00897 -0.97666 -0.89212 -0.85382 -0.83391 -0.81025 -0.77604 -0.74877 -0.71483 -0.69198 -0.68110 -0.66012 -0.65069 -0.62516 -0.61274 -0.60441 -0.56728 -0.55235 -0.53497 -0.51257 -0.50696 -0.50082 -0.48598 -0.48125 -0.47486 -0.45700 -0.45289 -0.44715 -0.44101 -0.43388 -0.43177 -0.42812 -0.41961 -0.41023 -0.39246 -0.39134 -0.38903 -0.38554 -0.38306 -0.38181 -0.37720 -0.35989 -0.34585 -0.34288 -0.33693 -0.33518 -0.32501 -0.31422 -0.30360 -0.28775 -0.28489 -0.25714 -0.25517 -0.07917 -0.06432 -0.01258 -0.01024 -0.00376 -0.00057 0.00638 0.01387 0.01494 0.02142 0.02385 0.03232 0.03406 0.03898 0.04168 0.04713 0.05049 0.05405 0.05941 0.06227 0.06635 0.07230 0.07472 0.07866 0.08239 0.08690 0.08929 0.09203 0.09375 0.09885 0.10301 0.10671 0.11173 0.11467 0.11848 0.11979 0.12475 0.12775 0.12920 0.13656 0.13876 0.14068 0.14654 0.14971 0.15496 0.15778 0.15948 0.16076 0.16507 0.16961 0.17098 0.17480 0.17708 0.17941 0.18293 0.18591 0.18835 0.19161 0.19528 0.19862 0.19897 0.20544 0.20635 0.20905 0.21215 0.21577 0.21865 0.22251 0.22389 0.22448 0.22783 0.23220 0.23465 0.24120 0.24275 0.24648 0.24872 0.25383 0.25587 0.25951 0.26261 0.26620 0.26939 0.27190 0.27592 0.27916 0.28094 0.28568 0.28872 0.29185 0.29728 0.30099 0.30331 0.30551 0.30828 0.31395 0.31781 0.32079 0.32380 0.32982 0.33307 0.33762 0.34463 0.34926 0.35121 0.35399 0.36087 0.36423 0.36502 0.37410 0.37886 0.38522 0.38832 0.39153 0.39387 0.40357 0.40757 0.40919 0.42352 0.42606 0.43454 0.44048 0.44255 0.45602 0.46563 0.47060 0.47620 0.47751 0.48366 0.48654 0.49014 0.49495 0.51191 0.52030 0.53086 0.53624 0.54401 0.54543 0.55633 0.55844 0.56565 0.57010 0.57689 0.58168 0.59103 0.60335 0.60376 0.60669 0.61533 0.61912 0.62889 0.63330 0.63864 0.64758 0.64917 0.65221 0.65806 0.66340 0.67240 0.67400 0.67689 0.68053 0.68650 0.68957 0.69450 0.69805 0.70768 0.70879 0.71345 0.71483 0.73453 0.73550 0.73959 0.74624 0.75898 0.76385 0.76547 0.77683 0.78072 0.78508 0.79265 0.79692 0.80257 0.80282 0.81818 0.82588 0.83947 0.85611 0.85905 0.87925 0.88090 0.88966 0.90446 0.91595 0.91741 0.92714 0.93461 0.94048 0.94968 0.95435 0.95834 0.96464 0.98226 0.98684 0.99737 1.00432 1.02200 1.02494 1.03739 1.05211 1.06793 1.07678 1.08566 1.09078 1.11541 1.12923 1.13056 1.15124 1.16009 1.16739 1.17500 1.18299 1.19375 1.19435 1.20776 1.21376 1.22827 1.23511 1.23847 1.23907 1.24610 1.25867 1.26615 1.28237 1.28796 1.29987 1.31439 1.32529 1.33264 1.33797 1.35415 1.37006 1.37356 1.38306 1.41718 1.44348 1.44713 1.45076 1.46318 1.46737 1.47464 1.48290 1.48345 1.49695 1.49984 1.51580 1.52096 1.53192 1.53620 1.54349 1.54994 1.55159 1.56083 1.57155 1.57851 1.58505 1.58790 1.59138 1.59502 1.60254 1.61631 1.61987 1.62702 1.63397 1.64688 1.65277 1.66746 1.67229 1.67615 1.67813 1.68564 1.69641 1.70096 1.71109 1.71453 1.73280 1.74096 1.75627 1.75819 1.76897 1.77551 1.78852 1.79669 1.80174 1.81154 1.81732 1.82527 1.83313 1.83535 1.84215 1.86649 1.87857 1.88016 1.89343 1.91089 1.91889 1.92971 1.93504 1.95928 1.96420 1.96822 1.98389 1.99911 2.01282 2.02317 2.04129 2.05123 2.07124 2.07668 2.08932 2.09876 2.11447 2.12079 2.12490 2.13873 2.15162 2.15767 2.16501 2.19196 2.20450 2.21439 2.23288 2.24101 2.26107 2.27821 2.29299 2.31024 2.32201 2.32455 2.33719 2.35813 2.36453 2.39027 2.40515 2.41786 2.42491 2.43624 2.45649 2.47364 2.48086 2.49237 2.50078 2.50993 2.51495 2.51818 2.52655 2.53750 2.55441 2.55842 2.56771 2.57201 2.58331 2.59134 2.60806 2.61355 2.61647 2.62561 2.63462 2.63945 2.65695 2.66064 2.66905 2.69371 2.70045 2.70621 2.71817 2.72365 2.73279 2.75059 2.77533 2.78482 2.79357 2.79599 2.81103 2.82699 2.83262 2.83933 2.85266 2.86300 2.87311 2.88310 2.89963 2.90603 2.90787 2.91547 2.92793 2.93809 2.94807 2.96162 2.96999 2.98140 2.98988 3.00351 3.01110 3.02867 3.03926 3.05639 3.07095 3.07296 3.09846 3.12487 3.14253 3.18447 3.20233 3.21538 3.22906 3.24892 3.26117 3.29412 3.33449 3.35321 3.36375 3.37666 3.39560 3.43207 3.47827 3.50051 3.52961 3.57136 3.59501 3.60553 3.64962 3.66426 3.72408 3.77251 3.77916 3.78290 3.79040 3.79210 3.80042 3.80818 3.81513 3.81787 3.82698 3.85435 3.86230 3.91352 3.94387 3.95916 3.98299 4.02576 4.07281 4.08178 4.09799 4.14714 4.18668 4.26435 4.29849 4.34379 4.37869 4.44305 4.48218 4.61161 4.87208 4.92901 5.08578 5.11219 5.12123 5.17459 5.18290 5.26509 5.29145 5.42580 5.59771 5.82514 5.86301 23.64900 23.79384 23.81821 23.83866 23.86255 23.90159 23.91809 23.94127 23.95789 23.97494 23.98539 23.98934 24.02798 24.04167 24.10606 35.57905 35.67921 35.76383 49.88143 50.00241 50.07032 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.334005 -0.074707 -0.212064 0.280780 -0.278499 0.073561 0.477990 -0.045900 -0.071578 -0.310734 -0.450996 -0.619843 -0.351972 -0.976213 0.118270 0.331806 1.096724 -0.657725 -0.158673 -0.429759 -0.579255 0.164393 0.159518 0.153328 0.171193 0.157730 0.140726 0.145064 0.147442 0.140104 0.142301 0.324899 0.145682 0.134340 0.180626 0.173418 0.146888 0.151182 0.147245 0.246712 -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 C C C C C C C C C C C C C C C -0.334005 0.172005 -0.212064 0.280780 0.046399 0.073561 0.477990 0.118493 -0.071578 0.173306 -0.007475 -0.189995 -0.351972 -0.976213 0.118270 0.331806 1.242406 -0.523385 0.195371 -0.429759 -0.133940 0.00000 1.85259816e+00 4.84782428e-01 4.79430597e-01 2.84443479e+02 -7.41959190e+00 2.02037189e+02 2.58590633e+00 -7.11937697e+00 1.48502465e+02 -3.1615 -0.5441 -0.0007 -0.0004 0.0006 1.8076 21.4197 32.7501 48.3617 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.4192 32.7469 48.3604 59.0996 66.7628 85.4831 114.5489 129.0050 142.7029 147.5296 167.6081 188.9287 215.9981 224.4323 249.2942 257.5675 261.3775 283.0870 299.1418 311.5931 319.3952 336.4345 366.2412 383.6102 436.0455 450.1176 461.4035 480.9314 549.9078 562.5248 567.2111 595.8804 603.0555 614.0911 648.6559 657.2544 708.2656 722.3849 737.6018 758.6601 774.0888 789.7141 821.0387 860.3400 885.4019 920.5048 933.7974 946.0765 952.2805 966.1542 970.6578 973.4174 1013.3439 1061.0507 1068.6770 1081.1597 1098.5266 1109.1483 1122.0524 1139.6509 1166.7951 1190.7343 1197.9665 1219.5013 1222.3974 1261.3857 1277.0614 1295.7899 1304.7327 1309.6715 1350.2344 1357.9691 1360.4423 1367.1769 1402.3966 1408.8404 1418.7931 1423.9567 1425.8798 1456.7214 1478.1777 1486.1875 1492.5738 1497.4861 1502.3465 1506.3977 1507.7777 1511.9425 1513.7718 1523.2008 1592.5546 1633.3115 1675.8826 1804.7771 1809.0749 3013.1869 3024.3244 3025.5388 3028.5054 3030.3151 3035.7519 3039.2991 3087.3663 3091.7328 3092.3459 3098.0212 3099.5563 3102.3168 3106.3734 3131.2596 3167.6177 3177.7174 3631.2210 3755.5133 4.3154 2.5849 4.0937 4.5644 4.4371 3.0055 5.4879 4.9719 5.4286 5.0009 4.4359 3.5649 1.1284 1.3158 4.0793 1.1722 1.9454 3.4913 2.9628 1.7000 3.5463 2.8325 3.9505 2.8678 2.8769 3.1947 4.1051 3.8775 2.3070 1.4546 1.5047 3.2998 3.8656 4.6360 4.3877 5.1391 4.8240 5.5380 4.5332 6.0196 3.2382 1.6954 6.6727 2.7821 3.9334 3.0294 1.4627 1.2321 2.1337 1.3806 3.2058 1.4944 2.0965 2.4566 1.7712 2.1222 2.6834 1.5659 2.7493 2.8172 3.1541 2.0484 2.0455 2.7003 2.6004 5.1321 3.5113 2.5091 1.1398 2.3564 1.4115 1.4070 1.7009 1.8941 1.2403 1.2193 1.5042 2.2041 1.2450 2.6803 1.1044 1.0592 1.0453 1.0657 3.2464 1.0371 1.0609 1.0778 1.0538 1.0535 6.4959 5.6198 10.9770 10.4400 11.3364 1.0604 1.0802 1.0380 1.0359 1.0356 1.1013 1.0352 1.1019 1.1013 1.1027 1.1022 1.1010 1.1018 1.1017 1.1019 1.0916 1.0904 1.0799 1.0643 0.0012 0.0016 0.0056 0.0094 0.0117 0.0129 0.0424 0.0488 0.0651 0.0641 0.0734 0.0750 0.0310 0.0390 0.1494 0.0458 0.0783 0.1648 0.1562 0.0972 0.2131 0.1889 0.3122 0.2486 0.3223 0.3814 0.5149 0.5284 0.4110 0.2712 0.2852 0.6903 0.8283 1.0300 1.0877 1.3080 1.4258 1.7027 1.4531 2.0413 1.1432 0.6230 2.6502 1.2133 1.8168 1.5124 0.7515 0.6497 1.1400 0.7593 1.7796 0.8343 1.2684 1.6295 1.1918 1.4616 1.9079 1.1350 2.0394 2.1558 2.5300 1.7112 1.7296 2.3661 2.2893 4.8111 3.3740 2.4822 1.1432 2.3813 1.5161 1.5287 1.8547 2.0859 1.4372 1.4259 1.7840 2.6331 1.4914 3.3511 1.4218 1.3785 1.3720 1.4080 4.3171 1.3866 1.4211 1.4517 1.4227 1.4401 9.7069 8.8330 18.1645 20.0355 21.8593 5.6726 5.8210 5.5981 5.5977 5.6031 5.9797 5.6341 6.1880 6.2025 6.2125 6.2329 6.2324 6.2476 6.2636 6.3657 6.4531 6.4874 8.3898 8.8440 0.4189 0.4648 0.2207 0.1206 0.2849 0.0472 1.8718 0.9960 3.3144 1.4898 0.6605 0.4411 0.0124 0.3972 1.6552 0.0560 0.4667 5.0171 0.8110 0.1154 1.5786 0.5659 1.2535 1.1279 3.1123 5.0782 2.6499 0.7122 16.0391 137.2930 44.7694 12.3166 22.3524 25.1683 17.3351 8.4106 1.2047 15.5548 15.2000 12.3655 17.4803 13.7720 11.7328 4.0286 1.0985 3.3790 18.0131 1.0136 10.4971 0.3174 1.1169 0.1049 5.1677 36.7552 41.0044 3.9415 14.6481 0.0089 95.7664 22.1449 56.9014 82.8561 7.0863 43.8067 17.3530 43.3920 4.7666 9.7462 0.0651 18.7707 15.1106 2.8709 15.7376 104.6094 15.6878 8.9285 33.5399 134.1093 11.9784 49.2462 10.5740 10.5575 1.7627 3.0287 65.9145 9.2098 5.4899 6.9617 3.0821 6.0994 28.5645 1.7258 90.0602 484.9847 352.1530 13.1091 10.5749 20.4456 20.8993 27.6710 6.2331 17.8745 5.9080 47.4872 28.5817 17.9200 32.6049 24.7613 34.6441 10.1338 3.4608 15.9215 78.8002 73.2056 0.00 -0.01 -0.10 0.05 0.07 -0.09 -0.06 -0.08 -0.18 -0.01 0.02 0.02 0.00 -0.02 -0.11 -0.00 -0.00 -0.03 -0.01 0.03 0.02 0.03 -0.03 0.11 -0.00 -0.00 -0.07 -0.07 0.12 0.04 0.10 -0.10 0.09 0.01 0.00 0.20 -0.00 -0.00 -0.05 -0.00 -0.00 -0.05 -0.00 -0.01 -0.06 -0.00 -0.00 0.03 -0.00 -0.00 -0.01 -0.01 -0.00 0.01 -0.00 0.00 0.08 -0.01 -0.01 -0.11 -0.01 0.02 0.24 0.03 -0.03 0.12 -0.09 0.14 0.10 -0.11 0.15 -0.02 -0.08 0.12 0.05 0.09 -0.09 0.07 0.13 -0.15 0.15 0.13 -0.12 0.02 -0.00 0.01 0.19 0.04 -0.04 0.26 -0.04 0.05 0.23 0.01 -0.03 -0.15 0.00 -0.00 -0.01 -0.01 0.00 0.03 0.04 -0.09 0.04 -0.04 0.08 0.02 -0.07 0.10 0.27 -0.01 0.02 0.30 0.06 -0.05 0.29 0.03 0.06 -0.12 -0.00 0.01 0.05 -0.01 -0.07 0.05 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Gaussian 16 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C15H19N3O3)] 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 0 270.17879999999985 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oldchk=opt-b3lyp-pople.chk #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 imazethapyr CONF26 gas Redundant internal coordinates found in file. 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.17879999999985 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0.5815530 0.1883991 0.1573980 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= 576 RedAO= T EigKep= 1.37D-06 NBF= 576 NBsUse= 574 1.00D-06 EigRej= 3.39D-07 NBFU= 574 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= 594 594 594 594 594 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -973.325264198294 -973.325264198 1 9.693145217899e+02 -5.708570210062e+03 2.046206905222e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414853320 LenY= 1414496314 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. PT368.400S Sat Sep 7 01:13:51 2024 -19.18421 -19.13049 -19.10794 -14.36193 -14.34280 -14.30839 -10.32770 -10.28261 -10.26541 -10.25043 -10.23289 -10.22624 -10.22067 -10.21952 -10.21861 -10.20293 -10.18441 -10.18404 -10.16814 -10.15892 -10.15626 -1.12762 -1.06306 -1.03995 -1.00897 -0.97666 -0.89212 -0.85382 -0.83391 -0.81025 -0.77604 -0.74877 -0.71483 -0.69198 -0.68110 -0.66012 -0.65069 -0.62516 -0.61274 -0.60441 -0.56728 -0.55235 -0.53497 -0.51257 -0.50696 -0.50082 -0.48598 -0.48125 -0.47486 -0.45700 -0.45289 -0.44715 -0.44101 -0.43388 -0.43177 -0.42812 -0.41961 -0.41023 -0.39246 -0.39134 -0.38903 -0.38554 -0.38306 -0.38181 -0.37720 -0.35989 -0.34585 -0.34288 -0.33693 -0.33518 -0.32501 -0.31422 -0.30360 -0.28775 -0.28489 -0.25714 -0.25517 -0.07917 -0.06432 -0.01258 -0.01024 -0.00376 -0.00057 0.00638 0.01387 0.01494 0.02142 0.02385 0.03232 0.03406 0.03898 0.04168 0.04713 0.05049 0.05405 0.05941 0.06227 0.06635 0.07230 0.07472 0.07866 0.08239 0.08690 0.08929 0.09203 0.09375 0.09885 0.10301 0.10671 0.11173 0.11467 0.11848 0.11979 0.12475 0.12775 0.12920 0.13656 0.13876 0.14068 0.14654 0.14971 0.15496 0.15778 0.15948 0.16076 0.16507 0.16961 0.17098 0.17480 0.17708 0.17941 0.18293 0.18591 0.18835 0.19161 0.19528 0.19862 0.19897 0.20544 0.20635 0.20905 0.21215 0.21577 0.21865 0.22251 0.22389 0.22448 0.22783 0.23220 0.23465 0.24120 0.24275 0.24648 0.24872 0.25383 0.25587 0.25951 0.26261 0.26620 0.26939 0.27190 0.27592 0.27916 0.28094 0.28568 0.28872 0.29185 0.29728 0.30099 0.30331 0.30551 0.30828 0.31395 0.31781 0.32079 0.32380 0.32982 0.33307 0.33762 0.34463 0.34926 0.35121 0.35399 0.36087 0.36423 0.36502 0.37410 0.37886 0.38522 0.38832 0.39153 0.39387 0.40357 0.40757 0.40919 0.42352 0.42606 0.43454 0.44048 0.44255 0.45602 0.46563 0.47060 0.47620 0.47751 0.48366 0.48654 0.49014 0.49495 0.51191 0.52030 0.53086 0.53624 0.54401 0.54543 0.55633 0.55844 0.56565 0.57010 0.57689 0.58168 0.59103 0.60335 0.60376 0.60669 0.61533 0.61912 0.62889 0.63330 0.63864 0.64758 0.64917 0.65221 0.65806 0.66340 0.67240 0.67400 0.67689 0.68053 0.68650 0.68957 0.69450 0.69805 0.70768 0.70879 0.71345 0.71483 0.73453 0.73550 0.73959 0.74624 0.75898 0.76385 0.76547 0.77683 0.78072 0.78508 0.79265 0.79692 0.80257 0.80282 0.81818 0.82588 0.83947 0.85611 0.85905 0.87925 0.88090 0.88966 0.90446 0.91595 0.91741 0.92714 0.93461 0.94048 0.94968 0.95435 0.95834 0.96464 0.98226 0.98684 0.99737 1.00432 1.02200 1.02494 1.03739 1.05211 1.06793 1.07678 1.08566 1.09078 1.11541 1.12923 1.13056 1.15124 1.16009 1.16739 1.17500 1.18299 1.19375 1.19435 1.20776 1.21376 1.22827 1.23511 1.23847 1.23907 1.24610 1.25867 1.26615 1.28237 1.28796 1.29987 1.31439 1.32529 1.33264 1.33797 1.35415 1.37006 1.37356 1.38306 1.41718 1.44348 1.44713 1.45076 1.46318 1.46737 1.47464 1.48290 1.48345 1.49695 1.49984 1.51580 1.52096 1.53192 1.53620 1.54349 1.54994 1.55159 1.56083 1.57155 1.57851 1.58505 1.58790 1.59138 1.59502 1.60254 1.61631 1.61987 1.62702 1.63397 1.64688 1.65277 1.66746 1.67229 1.67615 1.67813 1.68564 1.69641 1.70096 1.71109 1.71453 1.73280 1.74096 1.75627 1.75819 1.76897 1.77551 1.78852 1.79669 1.80174 1.81154 1.81732 1.82527 1.83313 1.83535 1.84215 1.86649 1.87857 1.88016 1.89343 1.91089 1.91889 1.92971 1.93504 1.95928 1.96420 1.96822 1.98389 1.99911 2.01282 2.02317 2.04129 2.05123 2.07124 2.07668 2.08932 2.09876 2.11447 2.12079 2.12490 2.13873 2.15162 2.15767 2.16501 2.19196 2.20450 2.21439 2.23288 2.24101 2.26107 2.27821 2.29299 2.31024 2.32201 2.32455 2.33719 2.35813 2.36453 2.39027 2.40515 2.41786 2.42491 2.43624 2.45649 2.47364 2.48086 2.49237 2.50078 2.50993 2.51495 2.51818 2.52655 2.53750 2.55441 2.55842 2.56771 2.57201 2.58331 2.59134 2.60806 2.61355 2.61647 2.62561 2.63462 2.63945 2.65695 2.66064 2.66905 2.69371 2.70045 2.70621 2.71817 2.72365 2.73279 2.75059 2.77533 2.78482 2.79357 2.79599 2.81103 2.82699 2.83262 2.83933 2.85266 2.86300 2.87311 2.88310 2.89963 2.90603 2.90787 2.91547 2.92793 2.93809 2.94807 2.96162 2.96999 2.98140 2.98988 3.00351 3.01110 3.02867 3.03926 3.05639 3.07095 3.07296 3.09846 3.12487 3.14253 3.18447 3.20233 3.21538 3.22906 3.24892 3.26117 3.29412 3.33449 3.35321 3.36375 3.37666 3.39560 3.43207 3.47827 3.50051 3.52961 3.57136 3.59501 3.60553 3.64962 3.66426 3.72409 3.77251 3.77916 3.78290 3.79040 3.79210 3.80042 3.80818 3.81513 3.81787 3.82698 3.85435 3.86230 3.91352 3.94387 3.95916 3.98299 4.02576 4.07281 4.08178 4.09799 4.14714 4.18668 4.26435 4.29849 4.34379 4.37869 4.44305 4.48218 4.61161 4.87208 4.92901 5.08578 5.11219 5.12123 5.17459 5.18290 5.26509 5.29145 5.42580 5.59771 5.82514 5.86301 23.64900 23.79384 23.81821 23.83866 23.86255 23.90159 23.91809 23.94127 23.95789 23.97494 23.98539 23.98934 24.02798 24.04167 24.10606 35.57905 35.67921 35.76383 49.88143 50.00241 50.07032 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.334006 -0.074707 -0.212064 0.280780 -0.278499 0.073561 0.477990 -0.045900 -0.071577 -0.310734 -0.450996 -0.619843 -0.351972 -0.976213 0.118270 0.331806 1.096724 -0.657725 -0.158673 -0.429759 -0.579255 0.164393 0.159518 0.153328 0.171193 0.157730 0.140726 0.145064 0.147442 0.140104 0.142301 0.324899 0.145682 0.134340 0.180626 0.173418 0.146888 0.151182 0.147245 0.246712 -0.00000 4.7088 1.2322 1.2186 5.0176 -108.1552 -134.7846 -128.3978 -13.4295 2.3106 7.1109 15.6240 -11.0054 -4.6186 -13.4295 2.3106 7.1109 116.2534 30.4047 -0.4119 31.0883 47.3919 -6.7235 -11.8754 -7.7781 23.5693 -6.0783 -6624.6314 -1928.9095 -644.8479 -124.0612 15.8544 -145.1518 83.5183 2.5328 3.9434 -1609.3201 -1283.7665 -428.2540 24.1383 14.6644 1.9270 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON37 ALCAMI 2024-09-07T00:00:00.000 0 Wavefunction imazethapyr CONF26 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-973.3252642 RMSD=5.855e-09 Dipole=-1.8816978,-0.3594929,0.4764157 Quadrupole=10.6182341,-7.8337229,-2.7845112,-10.9446312,-1.0320923,-5.0640371 PG=C01 [X(C15H19N3O3)] 0 3.2687634068 2.6178245321 0.122456449 0 -0.0998757399 -2.3007484397 1.2134058628 0 -0.8709962693 -3.0445596084 -0.7701173784 0 1.3517265073 -0.3422878759 -0.4689368051 0 1.0889479762 1.8160719005 0.1390666647 0 -1.6551722365 1.5186415518 0.007392029 0 2.6949967903 0.2647127592 -0.4547414942 0 3.6114725448 -0.446573861 0.5833895336 0 2.4597088118 1.7316704634 -0.0293779055 0 3.2814242457 0.2598482953 -1.8747072493 0 3.0210601303 -0.3748656936 1.9998298703 0 3.8997203096 -1.9022129618 0.1945303988 0 0.5233793067 0.569704034 -0.1230837519 0 -0.9369440393 0.392377911 -0.0182553148 0 -1.5385336858 -0.8778320403 -0.0073278886 0 -3.6922485563 0.2303498832 -0.0458928938 0 -2.9255378445 -0.9387482345 -0.0501133661 0 -2.9880927676 1.4357566174 0.0075793063 0 -5.2032479895 0.1427343089 -0.0901166286 0 -0.7861654023 -2.174252532 0.0574109729 0 -5.9594408708 1.471337925 -0.0330219816 0 4.5500260686 0.1197048116 0.5736407559 0 3.3356429575 -0.7579991502 -2.259933121 0 2.6493506995 0.8422725114 -2.5491262763 0 4.2787921127 0.7048911855 -1.8643577316 0 2.060285443 -0.8945272885 2.0467158132 0 3.6996298209 -0.8478252053 2.7144679811 0 2.8706661715 0.6573964769 2.3265636082 0 2.9669862405 -2.4614724811 0.0838070585 0 4.4998550846 -2.3844161296 0.971024198 0 4.4534112136 -1.980683356 -0.742930169 0 0.5634019266 2.6473700183 0.3673791218 0 -3.4115238552 -1.9088180234 -0.0745553914 0 -3.5120632403 2.383928133 0.0432696563 0 -5.4825784921 -0.3949111944 -1.0040075514 0 -5.5301129377 -0.4971093115 0.7377935505 0 -5.7436279879 2.0186890396 0.8886422641 0 -7.0360403635 1.2913124159 -0.0667791733 0 -5.7055089679 2.1168891957 -0.878128012 0 0.3825755454 -3.1404332065 1.1720592639 Gaussian 16 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C15H19N3O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.17879999999985 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;6;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2688,2.6178,.1225;-.0999,-2.3007,1.2134;-.871,-3.0446,-.7701;1.3517,-.3423,-.4689;1.0889,1.8161,.1391;-1.6552,1.5186,.0074;2.695,.2647,-.4547;3.6115,-.4466,.5834;2.4597,1.7317,-.0294;3.2814,.2598,-1.8747;3.0211,-.3749,1.9998;3.8997,-1.9022,.1945;.5234,.5697,-.1231;-.9369,.3924,-.0183;-1.5385,-.8778,-.0073;-3.6922,.2303,-.0459;-2.9255,-.9387,-.0501;-2.9881,1.4358,.0076;-5.2032,.1427,-.0901;-.7862,-2.1743,.0574;-5.9594,1.4713,-.033;4.55,.1197,.5736;3.3356,-.758,-2.2599;2.6494,.8423,-2.5491;4.2788,.7049,-1.8644;2.0603,-.8945,2.0467;3.6996,-.8478,2.7145;2.8707,.6574,2.3266;2.967,-2.4615,.0838;4.4999,-2.3844,.971;4.4534,-1.9807,-.7429;.5634,2.6474,.3674;-3.4115,-1.9088,-.0746;-3.5121,2.3839,.0433;-5.4826,-.3949,-1.004;-5.5301,-.4971,.7378;-5.7436,2.0187,.8886;-7.036,1.2913,-.0668;-5.7055,2.1169,-.8781;.3826,-3.1404,1.1721; oldchk=opt-b3lyp-pople.chk #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 imazethapyr CONF26 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 597 A 576 A 576 908 597 77 77 1719.7674443006 40 40 40 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 -0.0439254487 0.000000 6.060550 0.000000 7.070848 2.254384 0.000000 3.575897 2.961924 3.511905 0.000000 2.322645 4.417660 5.319186 2.257706 0.000000 5.046443 4.296645 4.694918 3.568107 2.763331 0.000000 2.489880 4.144348 4.875146 1.474119 2.310566 4.550810 0.000000 3.117763 4.196307 5.354814 2.494939 3.417619 5.650787 1.556783 0.000000 1.209501 4.935219 5.869810 2.392099 1.383648 4.120556 1.545399 2.539053 0.000000 3.090125 5.246550 5.420501 2.462213 3.359177 5.431100 1.536302 2.578799 2.499343 0.000000 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0.5815530 0.1883991 0.1573980 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= 576 RedAO= T EigKep= 1.37D-06 NBF= 576 NBsUse= 574 1.00D-06 EigRej= 3.39D-07 NBFU= 574 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= 594 594 594 594 594 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -973.325264198295 -973.325264198 1 9.693145217899e+02 -5.708570210062e+03 2.046206905222e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414853320 LenY= 1414496314 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 3.9076 317.29 0.0015 0.000 76 78 0.10538 77 78 0.68306 -973.181663109 2 Singlet-A 4.3346 286.03 0.1064 0.000 74 78 -0.19007 76 78 0.65316 77 78 -0.11356 3 Singlet-A 4.5245 274.03 0.0005 0.000 74 78 -0.35166 75 78 0.38465 76 78 -0.13248 76 79 0.43468 4 Singlet-A 4.5763 270.93 0.0174 0.000 73 78 0.17358 74 78 0.26698 75 78 -0.22843 76 79 0.43909 77 79 -0.37142 5 Singlet-A 4.6058 269.19 0.0229 0.000 75 78 -0.16359 76 78 0.14332 76 79 0.30203 77 79 0.57996 6 Singlet-A 4.8427 256.02 0.0174 0.000 73 78 0.19554 74 78 0.16865 74 79 0.46464 75 78 0.25844 75 79 -0.34260 7 Singlet-A 5.0273 246.62 0.1003 0.000 73 78 0.20235 73 79 -0.19421 74 78 0.32112 74 79 -0.12835 75 78 0.37149 75 79 0.35466 8 Singlet-A 5.2237 237.35 0.0607 0.000 71 78 -0.15565 73 78 0.28567 73 79 0.11637 74 78 -0.20451 74 79 0.33008 75 78 -0.11783 75 79 0.37706 77 80 -0.17039 9 Singlet-A 5.2840 234.64 0.0165 0.000 72 78 0.31385 73 78 -0.17651 73 79 0.13791 74 79 0.17370 75 79 0.18371 77 80 0.37533 77 83 0.22523 77 88 0.10954 10 Singlet-A 5.3632 231.18 0.1497 0.000 71 78 0.16809 71 79 -0.13890 73 78 0.43079 73 79 -0.11639 74 78 -0.22031 74 79 -0.10741 75 78 -0.10643 77 80 0.29559 77 83 0.15157 PT20524.700S Sat Sep 7 01:56:46 2024 -19.18421 -19.13049 -19.10794 -14.36193 -14.34280 -14.30839 -10.32770 -10.28261 -10.26541 -10.25043 -10.23289 -10.22624 -10.22067 -10.21952 -10.21861 -10.20293 -10.18441 -10.18404 -10.16814 -10.15892 -10.15626 -1.12762 -1.06306 -1.03995 -1.00897 -0.97666 -0.89212 -0.85382 -0.83391 -0.81025 -0.77604 -0.74877 -0.71483 -0.69198 -0.68110 -0.66012 -0.65069 -0.62516 -0.61274 -0.60441 -0.56728 -0.55235 -0.53497 -0.51257 -0.50696 -0.50082 -0.48598 -0.48125 -0.47486 -0.45700 -0.45289 -0.44715 -0.44101 -0.43388 -0.43177 -0.42812 -0.41961 -0.41023 -0.39246 -0.39134 -0.38903 -0.38554 -0.38306 -0.38181 -0.37720 -0.35989 -0.34585 -0.34288 -0.33693 -0.33518 -0.32501 -0.31422 -0.30360 -0.28775 -0.28489 -0.25714 -0.25517 -0.07917 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1.47464 1.48290 1.48345 1.49695 1.49984 1.51580 1.52096 1.53192 1.53620 1.54349 1.54994 1.55159 1.56083 1.57155 1.57851 1.58505 1.58790 1.59138 1.59502 1.60254 1.61631 1.61987 1.62702 1.63397 1.64688 1.65277 1.66746 1.67229 1.67615 1.67813 1.68564 1.69641 1.70096 1.71109 1.71453 1.73280 1.74096 1.75627 1.75819 1.76897 1.77551 1.78852 1.79669 1.80174 1.81154 1.81732 1.82527 1.83313 1.83535 1.84215 1.86649 1.87857 1.88016 1.89343 1.91089 1.91889 1.92971 1.93504 1.95928 1.96420 1.96822 1.98389 1.99911 2.01282 2.02317 2.04129 2.05123 2.07124 2.07668 2.08932 2.09876 2.11447 2.12079 2.12490 2.13873 2.15162 2.15767 2.16501 2.19196 2.20450 2.21439 2.23288 2.24101 2.26107 2.27821 2.29299 2.31024 2.32201 2.32455 2.33719 2.35813 2.36453 2.39027 2.40515 2.41786 2.42491 2.43624 2.45649 2.47364 2.48086 2.49237 2.50078 2.50993 2.51495 2.51818 2.52655 2.53750 2.55441 2.55842 2.56771 2.57201 2.58331 2.59134 2.60806 2.61355 2.61647 2.62561 2.63462 2.63945 2.65695 2.66064 2.66905 2.69371 2.70045 2.70621 2.71817 2.72365 2.73279 2.75059 2.77533 2.78482 2.79357 2.79599 2.81103 2.82699 2.83262 2.83933 2.85266 2.86300 2.87311 2.88310 2.89963 2.90603 2.90787 2.91547 2.92793 2.93809 2.94807 2.96162 2.96999 2.98140 2.98988 3.00351 3.01110 3.02867 3.03926 3.05639 3.07095 3.07296 3.09846 3.12487 3.14253 3.18447 3.20233 3.21538 3.22906 3.24892 3.26117 3.29412 3.33449 3.35321 3.36375 3.37666 3.39560 3.43207 3.47827 3.50051 3.52961 3.57136 3.59501 3.60553 3.64962 3.66426 3.72409 3.77251 3.77916 3.78290 3.79040 3.79210 3.80042 3.80818 3.81513 3.81787 3.82698 3.85435 3.86230 3.91352 3.94387 3.95916 3.98299 4.02576 4.07281 4.08178 4.09799 4.14714 4.18668 4.26435 4.29849 4.34379 4.37869 4.44305 4.48218 4.61161 4.87208 4.92901 5.08578 5.11219 5.12123 5.17459 5.18290 5.26509 5.29145 5.42580 5.59771 5.82514 5.86301 23.64900 23.79384 23.81821 23.83866 23.86255 23.90159 23.91809 23.94127 23.95789 23.97494 23.98539 23.98934 24.02798 24.04167 24.10606 35.57905 35.67921 35.76383 49.88143 50.00241 50.07032 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.334006 -0.074707 -0.212064 0.280780 -0.278499 0.073561 0.477990 -0.045900 -0.071577 -0.310734 -0.450996 -0.619843 -0.351972 -0.976213 0.118270 0.331806 1.096724 -0.657725 -0.158673 -0.429759 -0.579255 0.164393 0.159518 0.153328 0.171193 0.157730 0.140726 0.145064 0.147442 0.140104 0.142301 0.324899 0.145682 0.134340 0.180626 0.173418 0.146888 0.151182 0.147245 0.246712 -0.00000 4.7088 1.2322 1.2186 5.0176 -108.1552 -134.7846 -128.3978 -13.4295 2.3106 7.1109 15.6240 -11.0054 -4.6186 -13.4295 2.3106 7.1109 116.2534 30.4047 -0.4119 31.0883 47.3919 -6.7235 -11.8754 -7.7781 23.5693 -6.0783 -6624.6314 -1928.9095 -644.8479 -124.0612 15.8544 -145.1518 83.5183 2.5328 3.9434 -1609.3201 -1283.7665 -428.2540 24.1383 14.6644 1.9270 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON37 ALCAMI 2024-09-07T00:00:00.000 0 Electronic spectrum imazethapyr CONF26 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-973.3252642 RMSD=5.994e-09 PG=C01 [X(C15H19N3O3)] 0 3.2687634068 2.6178245321 0.122456449 0 -0.0998757399 -2.3007484397 1.2134058628 0 -0.8709962693 -3.0445596084 -0.7701173784 0 1.3517265073 -0.3422878759 -0.4689368051 0 1.0889479762 1.8160719005 0.1390666647 0 -1.6551722365 1.5186415518 0.007392029 0 2.6949967903 0.2647127592 -0.4547414942 0 3.6114725448 -0.446573861 0.5833895336 0 2.4597088118 1.7316704634 -0.0293779055 0 3.2814242457 0.2598482953 -1.8747072493 0 3.0210601303 -0.3748656936 1.9998298703 0 3.8997203096 -1.9022129618 0.1945303988 0 0.5233793067 0.569704034 -0.1230837519 0 -0.9369440393 0.392377911 -0.0182553148 0 -1.5385336858 -0.8778320403 -0.0073278886 0 -3.6922485563 0.2303498832 -0.0458928938 0 -2.9255378445 -0.9387482345 -0.0501133661 0 -2.9880927676 1.4357566174 0.0075793063 0 -5.2032479895 0.1427343089 -0.0901166286 0 -0.7861654023 -2.174252532 0.0574109729 0 -5.9594408708 1.471337925 -0.0330219816 0 4.5500260686 0.1197048116 0.5736407559 0 3.3356429575 -0.7579991502 -2.259933121 0 2.6493506995 0.8422725114 -2.5491262763 0 4.2787921127 0.7048911855 -1.8643577316 0 2.060285443 -0.8945272885 2.0467158132 0 3.6996298209 -0.8478252053 2.7144679811 0 2.8706661715 0.6573964769 2.3265636082 0 2.9669862405 -2.4614724811 0.0838070585 0 4.4998550846 -2.3844161296 0.971024198 0 4.4534112136 -1.980683356 -0.742930169 0 0.5634019266 2.6473700183 0.3673791218 0 -3.4115238552 -1.9088180234 -0.0745553914 0 -3.5120632403 2.383928133 0.0432696563 0 -5.4825784921 -0.3949111944 -1.0040075514 0 -5.5301129377 -0.4971093115 0.7377935505 0 -5.7436279879 2.0186890396 0.8886422641 0 -7.0360403635 1.2913124159 -0.0667791733 0 -5.7055089679 2.1168891957 -0.878128012 0 0.3825755454 -3.1404332065 1.1720592639 Gaussian 16 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C15H19N3O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.17879999999985 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;6;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2688,2.6178,.1225;-.0999,-2.3007,1.2134;-.871,-3.0446,-.7701;1.3517,-.3423,-.4689;1.0889,1.8161,.1391;-1.6552,1.5186,.0074;2.695,.2647,-.4547;3.6115,-.4466,.5834;2.4597,1.7317,-.0294;3.2814,.2598,-1.8747;3.0211,-.3749,1.9998;3.8997,-1.9022,.1945;.5234,.5697,-.1231;-.9369,.3924,-.0183;-1.5385,-.8778,-.0073;-3.6922,.2303,-.0459;-2.9255,-.9387,-.0501;-2.9881,1.4358,.0076;-5.2032,.1427,-.0901;-.7862,-2.1743,.0574;-5.9594,1.4713,-.033;4.55,.1197,.5736;3.3356,-.758,-2.2599;2.6494,.8423,-2.5491;4.2788,.7049,-1.8644;2.0603,-.8945,2.0467;3.6996,-.8478,2.7145;2.8707,.6574,2.3266;2.967,-2.4615,.0838;4.4999,-2.3844,.971;4.4534,-1.9807,-.7429;.5634,2.6474,.3674;-3.4115,-1.9088,-.0746;-3.5121,2.3839,.0433;-5.4826,-.3949,-1.004;-5.5301,-.4971,.7378;-5.7436,2.0187,.8886;-7.036,1.2913,-.0668;-5.7055,2.1169,-.8781;.3826,-3.1404,1.1721; oldchk=opt-b3lyp-pople.chk #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 imazethapyr CONF26 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1116 A 990 A 990 1427 1116 77 77 1719.7674443006 40 40 40 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 -0.0439254487 0.000000 6.060550 0.000000 7.070848 2.254384 0.000000 3.575897 2.961924 3.511905 0.000000 2.322645 4.417660 5.319186 2.257706 0.000000 5.046443 4.296645 4.694918 3.568107 2.763331 0.000000 2.489880 4.144348 4.875146 1.474119 2.310566 4.550810 0.000000 3.117763 4.196307 5.354814 2.494939 3.417619 5.650787 1.556783 0.000000 1.209501 4.935219 5.869810 2.392099 1.383648 4.120556 1.545399 2.539053 0.000000 3.090125 5.246550 5.420501 2.462213 3.359177 5.431100 1.536302 2.578799 2.499343 0.000000 3.541480 3.750697 5.472474 2.980360 3.463482 5.424235 2.557401 1.536240 2.978304 3.934805 0.000000 4.564432 4.146529 4.999524 3.060364 4.661455 6.526415 2.562905 1.534009 3.915211 3.055903 2.522685 0.000000 3.433980 3.227096 3.927574 1.279649 1.393565 2.379830 2.217868 3.326897 2.260159 3.281921 3.411361 4.196538 0.000000 4.760293 3.077434 3.518833 2.445580 2.481107 1.336031 3.660302 4.664109 3.651175 4.610706 4.508562 5.357588 1.474781 0.000000 5.945298 2.363180 2.392104 2.975482 3.765927 2.399356 4.407762 5.201682 4.774509 5.292770 5.007150 5.537573 2.521953 1.405512 0.000000 7.360983 4.571371 4.382807 5.093973 5.040691 2.410854 6.400409 7.361967 6.332520 7.209545 7.044131 7.889463 4.229969 2.760203 2.422404 0.000000 7.144813 3.381700 3.028859 4.338913 4.872465 2.766930 5.762157 6.586051 6.011027 6.579677 6.315240 6.897265 3.765074 2.393202 1.389000 1.398089 0.000000 6.368574 4.874145 5.015989 4.714079 4.096851 1.335495 5.820875 6.886871 5.455958 6.650760 6.584629 7.656302 3.619055 2.301416 2.730226 1.397033 2.376029 0.000000 8.828717 5.806392 5.421222 6.583801 6.514930 3.806766 7.907598 8.860033 7.826194 8.671110 8.501472 9.334177 5.742617 4.274206 3.805068 1.514183 2.521739 2.566781 0.000000 6.277793 1.350303 1.203924 2.864213 4.409695 3.794093 4.281278 4.754024 5.079317 5.118907 4.637429 4.695778 3.045781 2.572169 1.500318 3.773341 2.472842 4.228845 4.990071 0.000000 9.300449 7.079316 6.843165 7.545358 7.058912 4.304718 8.748319 9.780630 8.423174 9.500163 9.390972 10.422844 6.545839 5.137105 5.006364 2.584643 3.874710 2.971838 1.529796 6.329399 0.000000 2.843555 5.281049 6.419170 3.395515 3.878863 6.386090 2.125966 1.096198 2.707673 2.761050 2.148570 2.157492 4.111181 5.525535 6.197029 8.266266 7.575846 7.673047 9.775861 5.831267 10.613381 0.000000 4.132365 5.123178 5.014352 2.704886 4.174767 5.935663 2.171424 2.873596 3.455589 1.089657 4.288512 2.766189 3.773294 4.960190 5.370865 7.434384 6.642165 7.067093 8.856189 4.936108 9.814666 3.205344 0.000000 3.267049 5.620807 5.537615 2.722903 3.257226 5.051948 2.173041 3.521287 2.678829 1.092509 4.723621 4.077165 3.237241 4.412394 5.192097 6.845181 6.363685 6.218499 8.258292 5.262721 8.990984 3.726439 1.765078 0.000000 2.937159 6.138341 6.463441 3.407565 3.927281 6.275155 2.165452 2.786154 2.780376 1.092206 4.204725 3.343607 4.141671 5.541630 6.308316 8.189597 7.608903 7.539624 9.662972 6.134856 10.428933 2.521874 1.784953 1.772812 0.000000 4.183277 2.708904 4.598870 2.671242 3.453979 4.877177 2.829131 2.179029 3.371442 4.266301 1.093314 2.798132 3.035471 3.860520 4.143775 6.223826 5.408982 5.922366 7.642047 3.700988 8.616185 3.065522 4.493596 4.948256 4.772463 0.000000 4.349126 4.335945 6.152934 3.987767 4.532626 6.449987 3.505840 2.170316 3.964832 4.739448 1.093094 2.738951 4.488837 5.523015 5.903171 7.963788 7.179417 7.567538 9.386593 5.379751 10.306545 2.498485 4.988509 5.627161 4.869497 1.770741 0.000000 2.976550 4.337495 6.106877 3.334872 3.049949 5.157859 2.814377 2.192305 2.621719 4.239982 1.093132 3.486563 3.393850 4.479543 5.219676 6.991621 6.464693 6.348905 8.443537 5.151670 9.176107 2.486383 4.822396 4.884210 4.421413 1.772992 1.761631 0.000000 5.088401 3.272227 3.974832 2.721311 4.671988 6.100123 2.792149 2.173652 4.225232 3.367527 2.833372 1.093171 3.898981 4.836895 4.776603 7.183880 6.087566 7.117385 8.576997 3.764218 9.755088 3.067316 2.920761 4.236503 3.942339 2.670287 3.171908 3.842731 0.000000 5.220926 4.606872 5.684488 4.019265 5.474536 7.351653 3.508305 2.166730 4.701614 4.071228 2.698809 1.093446 5.073092 6.184500 6.299929 8.659196 7.633422 8.461165 10.082793 5.368507 11.192489 2.535952 3.799961 5.121264 4.199057 3.054240 2.457858 3.707340 1.772788 0.000000 4.826858 4.966096 5.429723 3.518503 5.149066 7.079763 2.866510 2.195786 4.273825 2.770281 3.486117 1.091588 4.725869 5.934012 6.136839 8.469138 7.484284 8.222610 9.908892 5.303883 10.993085 2.480791 2.246255 3.806056 2.915545 3.832611 3.715529 4.345842 1.767516 1.761476 0.000000 2.716586 5.063554 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3.508136 4.676503 4.051206 2.163077 7.147482 1.092069 11.662750 10.797287 10.008521 11.471731 9.591032 11.294506 10.211404 10.684878 12.151745 11.965393 7.731682 4.835082 3.691116 2.476891 2.472571 1.764153 0.000000 9.043764 7.437282 7.072816 7.484622 6.876760 4.188947 8.612683 9.773102 8.218245 9.230750 9.520740 10.467292 6.462424 5.143202 5.204837 2.881816 4.213166 2.938158 2.184151 6.594624 1.093354 10.548572 9.587325 8.615136 10.131765 8.827848 10.495376 9.270973 9.853877 11.306218 10.955001 6.413419 4.702597 2.394053 2.524814 3.078141 1.769908 1.763570 0.000000 6.526046 0.969298 2.313587 3.385519 5.112043 5.216881 4.425923 4.246079 5.430960 5.408144 3.910904 3.854745 3.932218 3.954584 3.193897 5.426765 4.157492 5.801632 6.601038 1.881994 7.933588 5.324871 5.116168 5.903172 6.259940 2.936635 4.317166 4.684761 2.885214 4.190939 4.645848 5.846270 4.179248 6.852806 6.831778 6.491197 8.014190 8.729888 8.301053 0.000000 C15H19N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.17879999999985 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;6;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1579,-2.7987,.216;-.0562,2.3451,1.0229;.7139,2.9927,-.9945;-1.3783,.2081,-.545;-1.0209,-1.8889,.2114;1.7072,-1.4631,.1014;-2.6901,-.4635,-.5101;-3.6595,.2685,.4636;-2.3908,-1.885,.0169;-3.2498,-.5829,-1.9359;-3.0926,.3213,1.8904;-4.0118,1.6786,-.0271;-.5126,-.6359,-.1258;.935,-.3787,-.0111;1.473,.9181,-.077;3.679,-.0803,-.008;2.8559,1.0458,-.1028;3.0342,-1.3134,.1162;5.1844,.0801,-.0352;.6567,2.1764,-.1114;6.0039,-1.2019,.123;-4.5687,-.3437,.4779;-3.3469,.4029,-2.3898;-2.5774,-1.1765,-2.5598;-4.224,-1.0759,-1.9106;-2.1596,.8906,1.9166;-3.8067,.8061,2.5611;-2.8976,-.678,2.2884;-3.1059,2.2754,-.1612;-4.6492,2.1807,.7059;-4.5513,1.6663,-.9759;-.4594,-2.6756,.5033;3.2939,2.0353,-.1854;3.6035,-2.2295,.2238;5.4538,.569,-.979;5.4641,.7895,.7524;5.7983,-1.6967,1.0762;7.0708,-.9706,.0934;5.7977,-1.9144,-.6803;-.5786,3.1548,.9176; 0.5815530 0.1883991 0.1573980 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= 990 RedAO= T EigKep= 1.37D-06 NBF= 990 NBsUse= 987 1.00D-06 EigRej= 8.36D-07 NBFU= 987 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= 1099 1099 1099 1099 1099 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -973.330581206765 -973.389924407685 -0.059343200920 -973.389908700180 0.000015707506 -973.390178913426 -0.000270213246 -973.390230611269 -0.000051697843 -973.390236350930 -0.000005739661 -973.390236923738 -0.000000572808 -973.390236971196 -0.000000047457 -973.390236979237 -0.000000008042 -973.390236979588 -0.000000000351 -973.390236979719 -0.000000000131 -973.390236979637 0.000000000082 -973.390236980 12 9.690304524672e+02 -5.708651720092e+03 2.046507511793e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413067464 LenY= 1411820892 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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3.16707 3.17514 3.18506 3.18792 3.19465 3.19668 3.19961 3.21826 3.22257 3.22567 3.23422 3.24385 3.25206 3.25800 3.26614 3.26721 3.27489 3.28591 3.29767 3.30344 3.31157 3.31802 3.33158 3.33846 3.34547 3.35442 3.35839 3.36090 3.37011 3.37620 3.37976 3.38996 3.40642 3.41623 3.42362 3.42604 3.44205 3.44856 3.45501 3.46686 3.47605 3.47860 3.49017 3.49106 3.50975 3.52187 3.53273 3.54667 3.55467 3.56336 3.56977 3.57419 3.59286 3.59794 3.60677 3.61474 3.62483 3.64586 3.65750 3.66786 3.67174 3.67584 3.69235 3.70954 3.71863 3.72577 3.73860 3.73913 3.74477 3.74730 3.77146 3.77505 3.79817 3.80784 3.81104 3.81973 3.83375 3.84675 3.85721 3.87439 3.88287 3.89270 3.90642 3.91355 3.91898 3.93086 3.94128 3.95148 3.96017 3.96726 3.97651 3.98544 3.99617 4.00074 4.01722 4.03185 4.04672 4.05128 4.06194 4.07808 4.09469 4.10675 4.11195 4.11956 4.13504 4.15216 4.15733 4.18149 4.18601 4.19390 4.21103 4.22475 4.23448 4.24246 4.24734 4.26214 4.26997 4.28514 4.29224 4.29571 4.30586 4.31937 4.33300 4.33758 4.34049 4.34485 4.35150 4.36762 4.37285 4.37894 4.38337 4.39654 4.40039 4.40483 4.42403 4.42836 4.43026 4.43631 4.44157 4.46040 4.46595 4.47272 4.48027 4.48782 4.50093 4.50885 4.52233 4.53682 4.54248 4.55359 4.56382 4.56695 4.57205 4.58857 4.59488 4.60627 4.60784 4.61636 4.62327 4.64439 4.65325 4.66433 4.68024 4.69668 4.69921 4.71028 4.71248 4.71575 4.72339 4.74845 4.75109 4.76051 4.77263 4.79972 4.81079 4.82784 4.84441 4.84597 4.85974 4.88981 4.89787 4.90153 4.95162 4.96475 4.98593 5.01099 5.02867 5.03718 5.06617 5.08423 5.09834 5.10506 5.13457 5.13743 5.14367 5.17642 5.19395 5.23059 5.26023 5.29492 5.30777 5.34249 5.38182 5.43231 5.43760 5.45964 5.46814 5.48326 5.48414 5.50402 5.51346 5.53412 5.54950 5.55870 5.58322 5.61651 5.64248 5.65505 5.67194 5.69562 5.70111 5.72783 5.74031 5.75775 5.77138 5.77520 5.78134 5.79635 5.80571 5.82099 5.83080 5.83803 5.85034 5.85534 5.88580 5.90066 5.92005 5.96776 6.01688 6.03088 6.06584 6.13424 6.25970 6.29214 6.36521 6.38151 6.46851 6.52725 6.79742 6.85584 6.87539 6.90021 6.95050 7.08713 7.10941 7.12165 7.18459 7.19010 7.19962 7.21081 7.22742 7.25405 7.27618 7.28822 7.29140 7.30803 7.31921 7.33698 7.34310 7.34840 7.35465 7.36056 7.37887 7.40207 7.40510 7.42594 7.44244 7.47682 7.49270 7.50420 7.55676 7.57339 7.59538 7.60744 7.62188 7.62963 7.64790 7.66764 7.67971 7.69339 7.70502 7.72127 7.74376 7.76878 7.77661 7.79975 7.81710 7.84784 7.92634 7.93579 7.94864 7.98632 7.99006 8.00710 8.02926 8.04888 8.07346 8.11284 8.12261 8.14074 8.16904 8.19380 8.21589 8.21925 8.23949 8.26803 8.29508 8.31926 8.36914 8.43240 8.44612 8.51500 8.57593 8.61181 8.67355 8.76334 8.79783 8.89124 8.90487 10.37519 10.41053 10.50255 10.51893 10.56844 10.70049 10.70536 10.76162 10.89309 11.10632 11.19260 11.22052 11.33783 11.49423 11.77282 14.37818 14.40008 14.41528 14.43465 14.46036 14.46818 14.50186 14.69483 14.70873 14.75495 14.85925 14.87898 15.05087 15.10551 15.24117 24.27085 24.32160 24.34857 24.38237 24.41741 24.49446 24.51095 24.52494 24.92015 25.07003 25.13699 25.16293 25.27567 25.38984 25.64451 36.16496 36.32900 36.43767 50.19832 50.49905 50.50690 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.853541 -0.502511 -0.755690 -0.663726 -0.920807 -1.097084 -0.481376 0.209327 1.312760 -0.180908 -0.489313 -0.539469 0.690594 0.017374 0.952798 0.370273 -0.131760 -0.175617 0.023963 0.764711 -0.692944 0.132898 0.154537 0.152637 0.164233 0.196447 0.138267 0.155857 0.168540 0.143858 0.151175 0.227906 0.137090 0.158817 0.175423 0.169112 0.164845 0.145182 0.165470 0.240653 -0.00000 4.6819 1.1515 1.2310 4.9761 -108.2356 -134.6250 -127.9038 -13.3081 2.2540 7.0282 15.3525 -11.0369 -4.3156 -13.3081 2.2540 7.0282 114.7515 29.0228 -0.2393 30.6527 46.4184 -6.5389 -11.2600 -7.3994 23.1296 -5.8693 -6625.5378 -1926.5724 -643.8289 -121.0591 15.0063 -142.4106 81.8202 2.2586 3.7920 -1606.2763 -1282.2354 -426.4598 23.4734 14.3653 2.4351 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON37 ALCAMI 2024-09-07T00:00:00.000 0 Single Point imazethapyr CONF26 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-973.390237 RMSD=4.445e-09 Dipole=-1.8695955,-0.3280335,0.4793777 Quadrupole=10.4246647,-7.8572765,-2.5673882,-10.8443555,-0.9999394,-4.9862729 PG=C01 [X(C15H19N3O3)] 0 3.2687634068 2.6178245321 0.122456449 0 -0.0998757399 -2.3007484397 1.2134058628 0 -0.8709962693 -3.0445596084 -0.7701173784 0 1.3517265073 -0.3422878759 -0.4689368051 0 1.0889479762 1.8160719005 0.1390666647 0 -1.6551722365 1.5186415518 0.007392029 0 2.6949967903 0.2647127592 -0.4547414942 0 3.6114725448 -0.446573861 0.5833895336 0 2.4597088118 1.7316704634 -0.0293779055 0 3.2814242457 0.2598482953 -1.8747072493 0 3.0210601303 -0.3748656936 1.9998298703 0 3.8997203096 -1.9022129618 0.1945303988 0 0.5233793067 0.569704034 -0.1230837519 0 -0.9369440393 0.392377911 -0.0182553148 0 -1.5385336858 -0.8778320403 -0.0073278886 0 -3.6922485563 0.2303498832 -0.0458928938 0 -2.9255378445 -0.9387482345 -0.0501133661 0 -2.9880927676 1.4357566174 0.0075793063 0 -5.2032479895 0.1427343089 -0.0901166286 0 -0.7861654023 -2.174252532 0.0574109729 0 -5.9594408708 1.471337925 -0.0330219816 0 4.5500260686 0.1197048116 0.5736407559 0 3.3356429575 -0.7579991502 -2.259933121 0 2.6493506995 0.8422725114 -2.5491262763 0 4.2787921127 0.7048911855 -1.8643577316 0 2.060285443 -0.8945272885 2.0467158132 0 3.6996298209 -0.8478252053 2.7144679811 0 2.8706661715 0.6573964769 2.3265636082 0 2.9669862405 -2.4614724811 0.0838070585 0 4.4998550846 -2.3844161296 0.971024198 0 4.4534112136 -1.980683356 -0.742930169 0 0.5634019266 2.6473700183 0.3673791218 0 -3.4115238552 -1.9088180234 -0.0745553914 0 -3.5120632403 2.383928133 0.0432696563 0 -5.4825784921 -0.3949111944 -1.0040075514 0 -5.5301129377 -0.4971093115 0.7377935505 0 -5.7436279879 2.0186890396 0.8886422641 0 -7.0360403635 1.2913124159 -0.0667791733 0 -5.7055089679 2.1168891957 -0.878128012 0 0.3825755454 -3.1404332065 1.1720592639