Gaussian 16 GINC-DEPAZ19 APULGAR Optimization clomazone CONF32 gas EM64L-G16RevC.01 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 63 63 444 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(C12H14ClNO2)] C1[X(C12H14ClNO2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 225.5868999999999 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;4;2;3;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9782,-1.3379,1.6175;-1.512,.8767,.9212;-1.8404,-1.7817,-1.2358;-1.0033,-.1176,.087;-3.2781,-.0105,-.3209;-2.7076,1.2753,.2698;-1.9872,-.7828,-.5749;-4.0996,-.7947,.7052;-4.0618,.2023,-1.6045;.2741,-.6247,.4739;1.4194,.2905,.1169;2.7001,.0393,.5999;1.2511,1.3941,-.7103;3.7764,.8513,.2824;2.3159,2.218,-1.0374;3.5805,1.9493,-.5385;-2.4847,2.0048,-.5207;-3.3451,1.7477,1.0172;-3.5655,-.9173,1.6484;-5.0355,-.2746,.9163;-4.3444,-1.7865,.3259;-3.4822,.7541,-2.3453;-4.339,-.7538,-2.0463;-4.9783,.7615,-1.4095;.3887,-1.586,-.0324;.2754,-.8322,1.5486;.2699,1.6045,-1.1134;4.7575,.6222,.6751;2.1556,3.071,-1.6829;4.417,2.5883,-.7871; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6499532/Gau-3338708.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6499532/" 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 clomazone CONF32 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 35 16 16 14 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 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 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 -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 1 2 2 3 4 4 5 5 5 5 6 6 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 12 4 6 7 7 10 6 7 8 9 17 18 19 20 21 22 23 24 11 25 26 12 13 14 15 27 16 28 16 29 30 1.7347 1.3941 1.4187 1.2067 1.3597 1.4278 1.5257 1.5256 1.5306 1.519 1.0985 1.0901 1.0908 1.0913 1.0897 1.0905 1.0891 1.0912 1.5089 1.0926 1.0945 1.3917 1.3894 1.3851 1.3855 1.0815 1.3849 1.0813 1.3857 1.0817 1.0816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 2 2 7 6 6 6 7 7 8 2 2 2 5 5 17 3 3 4 5 5 5 19 19 20 5 5 5 22 22 23 4 4 4 11 11 25 10 10 12 1 1 11 11 11 15 12 12 16 13 13 16 14 14 15 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 7 10 10 7 8 9 8 9 9 5 17 18 17 18 18 4 5 5 19 20 21 20 21 21 22 23 24 23 24 24 11 25 26 25 26 26 12 13 13 11 14 14 15 27 27 16 28 28 16 29 29 15 30 30 103.4839 112.0996 114.6822 127.2738 100.0624 111.8989 113.7072 107.8453 111.5171 111.1816 104.84 110.2426 107.4468 110.9108 114.3302 108.9239 125.7017 127.8236 106.4727 111.9824 110.2304 110.7038 107.8323 107.9808 107.9698 111.7577 110.5582 110.7428 107.6948 107.9625 107.9792 113.5518 106.3042 109.5464 110.1404 110.2685 106.742 120.4576 122.0525 117.4842 119.6336 118.3809 121.982 121.32 119.0988 119.5779 119.3936 119.8375 120.7688 120.0685 119.7287 120.2027 119.7501 119.685 120.5646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 4 4 4 2 2 10 10 2 2 2 7 7 7 7 7 7 8 8 8 9 9 9 6 6 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 4 4 25 25 26 26 10 10 13 13 10 10 12 12 1 1 11 11 11 11 27 27 12 12 28 28 13 13 29 29 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 4 6 6 6 7 7 7 7 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 7 10 5 17 18 3 5 3 5 11 25 26 11 25 26 2 17 18 2 17 18 2 17 18 3 4 3 4 3 4 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 12 13 12 13 12 13 1 14 1 14 15 27 15 27 16 28 16 28 16 29 16 29 15 30 15 30 14 30 14 30 -29.5687 175.4757 36.4537 -82.9688 158.4614 -170.9453 9.5457 -19.8513 160.6397 -77.4582 161.287 46.3051 132.0727 10.8179 -104.1641 -30.0775 88.8961 -147.4774 83.9246 -157.1019 -33.4754 -149.0744 -30.1008 93.5257 -166.7483 12.7469 76.1823 -104.3225 -46.1581 133.3371 -49.1462 70.9012 -169.7067 59.9549 -179.9977 -60.6056 -177.4984 -57.451 61.9411 53.0416 172.989 -67.3706 -59.1833 60.7641 -179.5955 -179.5841 -59.6367 60.0036 170.3394 -10.5505 -70.579 108.5311 46.9703 -133.9196 0.0898 179.4025 -179.06 0.2527 -179.4487 -0.1123 -0.3134 179.023 179.4077 -0.5216 0.0866 -179.8426 0.0363 -179.9343 -179.297 0.7324 -0.3721 179.8217 179.5565 -0.2497 0.3135 -179.882 -179.716 0.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 460 A 444 A 705 460 1212.9881175551 30 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= 444 RedAO= T EigKep= 3.35D-06 NBF= 444 NBsUse= 442 1.00D-06 EigRej= 9.50D-07 NBFU= 442 Berny optimization. local minimum Step number 11 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00311 0.00361 0.00512 0.00736 0.01376 0.01577 0.01708 0.02226 0.02249 0.02265 0.02279 0.02283 0.02284 0.02287 0.02315 0.02740 0.04022 0.04920 0.05022 0.05543 0.05566 0.05623 0.05673 0.05768 0.05835 0.06600 0.08192 0.10346 0.10397 0.11304 0.12618 0.13551 0.15600 0.15964 0.15997 0.16000 0.16001 0.16001 0.16008 0.16013 0.16058 0.16074 0.17718 0.19271 0.21374 0.21999 0.22436 0.23030 0.23521 0.24943 0.25058 0.26351 0.28567 0.29034 0.29599 0.29959 0.30642 0.32440 0.33808 0.34340 0.34517 0.34668 0.34694 0.34724 0.34800 0.34830 0.34882 0.34950 0.35685 0.35795 0.35831 0.35873 0.35997 0.39267 0.41799 0.43488 0.45016 0.47464 0.48176 0.48421 0.49080 0.51231 1.00956 -3.77596449e-08 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 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 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 3.33799 2.69827 2.72296 2.29504 2.59634 2.72394 2.89879 2.90348 2.91121 2.88604 2.07385 2.05956 2.06586 2.06691 2.06329 2.06574 2.06316 2.06709 2.86195 2.06669 2.07115 2.64181 2.63892 2.62869 2.63080 2.04555 2.63100 2.04560 2.63210 2.04798 2.04792 1.79580 1.93967 1.98513 2.18538 1.75242 1.94537 1.99152 1.87136 1.94344 1.94740 1.82967 1.90692 1.85978 1.94155 1.99914 1.92105 2.18625 2.22896 1.86796 1.93966 1.91839 1.92605 1.89019 1.89317 1.89536 1.94378 1.91717 1.93032 1.88381 1.89317 1.89425 1.98687 1.84378 1.90163 1.92905 1.92315 1.87469 2.10407 2.12876 2.05032 2.08870 2.06343 2.13103 2.11697 2.06705 2.09917 2.08172 2.08821 2.11325 2.09516 2.09039 2.09764 2.09117 2.08766 2.10436 -0.53941 -3.11744 0.65106 -1.43131 2.77692 -2.95250 0.19327 -0.45256 2.69321 -1.38220 2.78124 0.77179 2.41528 0.29553 -1.71391 -0.52794 1.53103 -2.55991 1.44961 -2.77461 -0.58236 -2.60820 -0.54923 1.64302 -2.92955 0.20773 1.32012 -1.82578 -0.81467 2.32262 -0.85265 1.23955 -2.95364 1.04920 3.14141 -1.05179 -3.10166 -1.00946 1.08053 0.91881 3.00488 -1.18778 -1.04976 1.03630 3.12683 -3.14004 -1.05397 1.03655 3.09225 -0.05767 -1.11928 2.01398 0.95001 -2.19991 -0.00086 3.13313 -3.13449 -0.00050 -3.13293 0.01127 0.00058 -3.13840 3.13489 -0.00436 0.00080 -3.13845 -0.00097 -3.14088 3.13796 -0.00195 -0.00116 3.14096 3.13806 -0.00301 0.00125 -3.14087 3.14116 -0.00096 0.00001 -0.00002 0.00004 0.00002 -0.00004 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0.00012 0.00011 0.00006 0.00012 0.00011 0.00006 0.00013 0.00007 0.00002 0.00009 0.00008 0.00004 0.00006 0.00002 0.00013 0.00009 -0.00010 -0.00010 -0.00010 -0.00006 -0.00005 -0.00006 -0.00010 -0.00009 -0.00010 -0.00019 -0.00020 -0.00019 -0.00026 -0.00027 -0.00026 -0.00020 -0.00021 -0.00020 -0.00025 -0.00026 -0.00020 -0.00022 -0.00025 -0.00027 0.00000 0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00000 3.33806 2.69823 2.72312 2.29508 2.59620 2.72389 2.89872 2.90347 2.91123 2.88605 2.07385 2.05956 2.06586 2.06691 2.06329 2.06575 2.06316 2.06709 2.86190 2.06670 2.07115 2.64180 2.63894 2.62869 2.63078 2.04555 2.63100 2.04560 2.63211 2.04798 2.04792 1.79583 1.93973 1.98511 2.18549 1.75246 1.94539 1.99154 1.87134 1.94344 1.94735 1.82965 1.90685 1.85975 1.94162 1.99921 1.92102 2.18630 2.22888 1.86799 1.93969 1.91839 1.92604 1.89018 1.89316 1.89535 1.94380 1.91716 1.93034 1.88380 1.89316 1.89425 1.98682 1.84385 1.90164 1.92903 1.92317 1.87465 2.10414 2.12872 2.05030 2.08871 2.06339 2.13106 2.11697 2.06708 2.09914 2.08171 2.08821 2.11326 2.09517 2.09039 2.09763 2.09117 2.08769 2.10433 -0.53921 -3.11748 0.65087 -1.43153 2.77678 -2.95267 0.19314 -0.45251 2.69330 -1.38183 2.78161 0.77217 2.41539 0.29565 -1.71379 -0.52783 1.53108 -2.55979 1.44972 -2.77455 -0.58223 -2.60813 -0.54921 1.64311 -2.92947 0.20777 1.32018 -1.82577 -0.81454 2.32271 -0.85276 1.23946 -2.95375 1.04915 3.14136 -1.05184 -3.10176 -1.00955 1.08043 0.91862 3.00468 -1.18797 -1.05002 1.03604 3.12657 -3.14024 -1.05418 1.03635 3.09201 -0.05793 -1.11948 2.01376 0.94976 -2.20018 -0.00086 3.13314 -3.13447 -0.00048 -3.13292 0.01128 0.00058 -3.13841 3.13488 -0.00436 0.00078 -3.13847 -0.00099 -3.14087 3.13796 -0.00193 -0.00116 3.14095 3.13805 -0.00303 0.00127 -3.14085 3.14115 -0.00097 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000007 0.000887 0.000240 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.887997e-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 1 2 2 3 4 4 5 5 5 5 6 6 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 12 4 6 7 7 10 6 7 8 9 17 18 19 20 21 22 23 24 11 25 26 12 13 14 15 27 16 28 16 29 30 1.7664 1.4279 1.4409 1.2145 1.3739 1.4414 1.534 1.5365 1.5405 1.5272 1.0974 1.0899 1.0932 1.0938 1.0918 1.0931 1.0918 1.0939 1.5145 1.0936 1.096 1.398 1.3965 1.391 1.3922 1.0825 1.3923 1.0825 1.3928 1.0837 1.0837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 2 2 7 6 6 6 7 7 8 2 2 2 5 5 17 3 3 4 5 5 5 19 19 20 5 5 5 22 22 23 4 4 4 11 11 25 10 10 12 1 1 11 11 11 15 12 12 16 13 13 16 14 14 15 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 7 10 10 7 8 9 8 9 9 5 17 18 17 18 18 4 5 5 19 20 21 20 21 21 22 23 24 23 24 24 11 25 26 25 26 26 12 13 13 11 14 14 15 27 27 16 28 28 16 29 29 15 30 30 102.892 111.1348 113.7397 125.2131 100.4062 111.4618 114.1057 107.2209 111.351 111.578 104.8323 109.2582 106.5576 111.2428 114.5422 110.0681 125.263 127.71 107.0265 111.1346 109.9155 110.3543 108.3001 108.4709 108.5962 111.3706 109.8457 110.5992 107.9342 108.4709 108.5323 113.8391 105.6409 108.9551 110.5261 110.1886 107.4118 120.5544 121.9692 117.4748 119.6739 118.2258 122.099 121.2932 118.4333 120.2733 119.274 119.6454 121.0804 120.0436 119.7706 120.1857 119.8154 119.6139 120.5707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 4 4 4 2 2 10 10 2 2 2 7 7 7 7 7 7 8 8 8 9 9 9 6 6 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 4 4 25 25 26 26 10 10 13 13 10 10 12 12 1 1 11 11 11 11 27 27 12 12 28 28 13 13 29 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 4 6 6 6 7 7 7 7 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 7 10 5 17 18 3 5 3 5 11 25 26 11 25 26 2 17 18 2 17 18 2 17 18 3 4 3 4 3 4 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 12 13 12 13 12 13 1 14 1 14 15 27 15 27 16 28 16 28 16 29 16 29 15 30 15 30 14 30 14 -30.9058 -178.6162 37.3029 -82.0078 159.1059 -169.1658 11.0734 -25.9297 154.3095 -79.1942 159.3532 44.2204 138.3854 16.9328 -98.2 -30.2488 87.7213 -146.6721 83.0566 -158.9733 -33.3668 -149.4386 -31.4685 94.138 -167.8511 11.902 75.6373 -104.6097 -46.677 133.0761 -48.8533 71.0212 -169.2313 60.115 179.9895 -60.263 -177.7122 -57.8377 61.9098 52.6441 172.1669 -68.0549 -60.147 59.3758 179.154 -179.9109 -60.3881 59.3901 177.173 -3.3041 -64.1302 115.3927 54.4316 -126.0454 -0.0493 179.5152 -179.5931 -0.0286 -179.5036 0.6459 0.0333 -179.8172 179.6162 -0.2497 0.0457 -179.8202 -0.0558 -179.9593 179.792 -0.1115 -0.0664 179.9635 179.7975 -0.1725 0.0718 -179.9584 179.975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0309953172 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.5868999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;4;2;3;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9782,-1.3379,1.6175;-1.512,.8767,.9212;-1.8404,-1.7817,-1.2358;-1.0033,-.1176,.087;-3.2781,-.0105,-.3209;-2.7076,1.2753,.2698;-1.9872,-.7828,-.5749;-4.0996,-.7947,.7052;-4.0618,.2023,-1.6045;.2741,-.6246,.474;1.4194,.2905,.1169;2.7001,.0393,.5999;1.2511,1.3941,-.7103;3.7764,.8513,.2824;2.3159,2.218,-1.0374;3.5805,1.9494,-.5385;-2.4847,2.0048,-.5207;-3.3451,1.7477,1.0172;-3.5655,-.9173,1.6484;-5.0355,-.2746,.9163;-4.3444,-1.7865,.3259;-3.4822,.7541,-2.3453;-4.339,-.7538,-2.0463;-4.9783,.7615,-1.4095;.3887,-1.586,-.0324;.2754,-.8322,1.5486;.2699,1.6045,-1.1134;4.7575,.6223,.6751;2.1556,3.071,-1.6829;4.417,2.5883,-.7871; 0.000000 5.054817 0.000000 5.617539 3.439114 0.000000 4.436630 1.394059 2.284628 0.000000 6.682826 2.334289 2.457883 2.313543 0.000000 6.401018 1.418654 3.516247 2.208679 1.525660 0.000000 5.456176 2.284356 1.206651 1.359662 1.525593 2.338463 0.000000 7.157042 3.088090 3.137841 3.229257 1.530637 2.532277 2.470116 0.000000 7.893997 3.651789 3.001149 3.509715 1.518954 2.549185 2.516850 2.515990 0.000000 3.021357 2.375752 2.955145 1.427758 3.691444 3.541436 2.497706 4.383140 4.878922 0.000000 2.707989 3.095745 4.092653 2.457013 4.727427 4.245606 3.638064 5.655421 5.745857 1.508896 0.000000 1.734689 4.306572 5.225123 3.742069 6.048915 5.556988 4.901748 6.851541 7.114090 2.518406 1.391667 0.000000 3.983054 3.250294 4.463046 2.829021 4.757973 4.079982 3.904340 5.951932 5.517933 2.536201 1.389388 2.377358 0.000000 2.685511 5.326893 6.386355 4.880822 7.132479 6.497835 6.051800 8.057311 8.088227 3.805436 2.428437 1.385135 2.767123 0.000000 4.486762 4.504258 5.771603 4.211496 6.064050 5.275734 5.266459 7.298841 6.712725 3.812348 2.418960 2.752342 1.385515 2.396380 0.000000 3.977000 5.405053 6.617596 5.067021 7.136416 6.375543 6.202030 8.249928 7.911632 4.310781 2.802065 2.391537 2.400788 1.384876 1.385719 0.000000 6.751923 2.073109 3.906884 2.658664 2.175036 1.098533 2.832169 3.456631 2.628868 3.938797 4.311291 5.656993 3.790171 6.416909 4.833073 6.065467 0.000000 7.061547 2.031784 4.449371 3.135112 2.210488 1.090073 3.283672 2.670311 3.126566 4.361392 5.063066 6.295863 4.922918 7.215221 6.040737 7.101053 1.780941 0.000000 6.557258 2.822038 3.470121 3.105173 2.186944 2.728317 2.729874 1.090823 3.475751 4.025796 5.352858 6.424320 5.839981 7.674418 7.185703 8.004031 3.796237 2.747518 0.000000 8.114308 3.706857 4.136665 4.119628 2.165416 2.870454 3.431405 1.091306 2.744088 5.339485 6.528744 7.748479 6.704669 8.906145 8.004641 9.016550 3.710459 2.637679 1.763500 0.000000 7.449144 3.933147 2.951133 3.742357 2.170170 3.472327 2.715769 1.089696 2.785981 4.764673 6.130174 7.282432 6.519193 8.538569 7.890174 8.803848 4.306896 3.737268 1.763862 1.764129 0.000000 7.862363 3.816608 3.218211 3.580627 2.173596 2.776736 2.780536 3.476446 1.090531 4.894774 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9.864712 5.876727 5.878526 4.295890 2.486656 2.488939 0.000000 C12H14ClNO2 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 0 225.5868999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;4;2;3;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0322,-2.1236,-.1846;1.307,.5003,-1.2969;2.0663,-1.116,1.6814;.9534,-.0602,-.0321;3.2869,.1343,-.0693;2.59,1.1014,-1.0347;2.0705,-.4458,.6686;3.9597,-1.0282,-.8239;4.255,.8098,.8997;-.306,-.7613,-.0397;-1.5139,.1492,.0359;-2.8069,-.3793,-.0214;-1.3891,1.5332,.1739;-3.9386,.426,.0551;-2.5093,2.356,.2523;-3.7863,1.8031,.1922;2.4409,2.0857,-.5729;3.0841,1.2121,-1.9998;3.2728,-1.4805,-1.5442;4.8354,-.6623,-1.3675;4.2827,-1.7999,-.1223;3.7738,1.633,1.4343;4.6037,.0867,1.6396;5.1228,1.205,.3638;-.2759,-1.431,.8244;-.3597,-1.3871,-.9379;-.3949,1.9593,.2169;-4.9213,-.0258,.0095;-2.3838,3.4272,.3585;-4.6642,2.4357,.2517; 0.9502660 0.2546361 0.2232453 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= 460 460 460 460 460 MxSgAt= 30 MxSgA2= 30. 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= 444 RedAO= T EigKep= 3.51D-06 NBF= 444 NBsUse= 442 1.00D-06 EigRej= 9.85D-07 NBFU= 442 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= 460 460 460 460 460 MxSgAt= 30 MxSgA2= 30. 1 3.97176972e-01 1.00664386e+00 -8.31138364e-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 17 8 8 7 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 0.003360212 -0.011396253 0.008515556 0.004111468 0.011250355 0.016060331 0.002064186 -0.013547192 -0.008712286 0.006302079 -0.006787124 -0.007333758 -0.003941562 0.000751062 -0.001054249 -0.010867777 0.008161827 -0.002711303 -0.002428762 0.004462293 0.002137965 -0.002807216 -0.002762849 0.003437878 -0.002380567 0.000823063 -0.003822458 0.003657700 -0.003859358 0.001351127 -0.001840608 -0.000591577 0.000724975 -0.000464128 0.003992502 -0.003015166 -0.004309738 0.001631015 -0.003040494 0.005297625 0.000145387 0.001402159 -0.000947286 0.004167167 -0.003140506 0.003989241 0.003076050 -0.001247017 0.001834154 -0.000247907 -0.000288891 0.000483140 -0.000431966 0.001068717 0.001820996 0.000386202 0.001106559 -0.001382071 0.001461797 0.000069575 0.000203124 -0.001485980 -0.001182477 0.001586311 0.000744444 -0.001024255 0.000258272 -0.002103529 -0.000235840 -0.001631045 0.001147704 0.000945474 -0.000979788 -0.000855200 -0.000980195 -0.001106968 0.000809744 0.000878421 -0.001598250 -0.000394585 0.000765315 0.000695221 -0.000619366 0.000640655 -0.000196533 0.001185961 -0.000954838 0.001218572 0.000886314 -0.000360976 0.016060331 0.004119241 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1131.30465004219 -1131.30468462282 -0.000034580631 -1131.30468485378 -0.000000230961 -1131.30468493518 -0.000000081403 -1131.30468495094 -0.000000015755 -1131.30468495389 -0.000000002952 -1131.30468495429 -0.000000000394 -1131.30468495431 -0.000000000027 -1131.30468495434 -0.000000000022 -1131.30468495 9 1.127410299186e+03 -5.062617474622e+03 1.601122640480e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415145571 LenY= 1414933511 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) PT36294.400S Mon Oct 7 14:36:44 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 Cl O O N 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 0.447831 0.162779 -0.331361 -0.068992 0.288676 -0.365246 0.007487 -0.420308 -0.467129 -1.307992 0.899917 0.056599 -0.198006 -0.111456 -0.489909 -0.309933 0.147424 0.167259 0.155343 0.145182 0.172097 0.144543 0.172527 0.140600 0.230099 0.207574 0.125694 0.143012 0.125324 0.130363 -0.00000 -101.55911 -19.18538 -19.10878 -14.40103 -10.28505 -10.24483 -10.24252 -10.23079 -10.21146 -10.20625 -10.19349 -10.19028 -10.18902 -10.18777 -10.17908 -10.17723 -9.47375 -7.23820 -7.22867 -7.22830 -1.12414 -1.04912 -0.91210 -0.89174 -0.84550 -0.84068 -0.78768 -0.74821 -0.72312 -0.70905 -0.70499 -0.63656 -0.61332 -0.59841 -0.57753 -0.53697 -0.51470 -0.51008 -0.48917 -0.47999 -0.47014 -0.45857 -0.45191 -0.44811 -0.43907 -0.43714 -0.42979 -0.41937 -0.40300 -0.39215 -0.39120 -0.38447 -0.37648 -0.37239 -0.36659 -0.35682 -0.34311 -0.33366 -0.32228 -0.27542 -0.26785 -0.25646 -0.24420 -0.02944 -0.02734 -0.00822 -0.00371 -0.00088 0.00740 0.01615 0.02023 0.02441 0.02938 0.04006 0.04280 0.04438 0.04774 0.05163 0.05541 0.05870 0.06304 0.06870 0.07337 0.08025 0.08539 0.09197 0.09440 0.09733 0.10072 0.10210 0.10586 0.11285 0.11455 0.12275 0.12602 0.12771 0.13364 0.13821 0.14216 0.14909 0.15006 0.15368 0.16045 0.16325 0.16563 0.17194 0.17482 0.17838 0.18242 0.18820 0.19109 0.19417 0.19713 0.19869 0.20323 0.20745 0.21042 0.21506 0.21588 0.21817 0.22220 0.22498 0.22907 0.23471 0.24302 0.24445 0.24689 0.25260 0.25575 0.25748 0.26040 0.26961 0.27063 0.27854 0.28300 0.28720 0.28943 0.29548 0.29694 0.30659 0.30941 0.31782 0.32562 0.33085 0.33644 0.34017 0.35324 0.36075 0.36645 0.36850 0.38024 0.38323 0.39710 0.40976 0.41788 0.42203 0.42603 0.43694 0.44431 0.46052 0.46180 0.47253 0.48481 0.49054 0.50574 0.51198 0.51532 0.52819 0.53112 0.53574 0.53826 0.54340 0.54688 0.55587 0.55702 0.56314 0.58505 0.58997 0.59604 0.60468 0.61141 0.62597 0.62793 0.63908 0.64489 0.65088 0.66004 0.66094 0.66872 0.67283 0.67939 0.68473 0.69021 0.69378 0.70686 0.70910 0.72289 0.73489 0.73912 0.74489 0.75041 0.75687 0.76196 0.77033 0.78763 0.79843 0.81238 0.82235 0.82973 0.83599 0.86406 0.86655 0.87182 0.88090 0.88611 0.89202 0.89813 0.90701 0.91390 0.92943 0.94022 0.95036 0.96921 0.98398 1.00737 1.01135 1.02297 1.02542 1.05054 1.05972 1.07299 1.08134 1.09747 1.10890 1.13765 1.13913 1.15971 1.17387 1.19397 1.20954 1.22089 1.23597 1.26566 1.26751 1.28813 1.29232 1.30278 1.31052 1.32794 1.35975 1.36783 1.40278 1.41977 1.42835 1.44729 1.45527 1.46557 1.47087 1.47235 1.48829 1.50447 1.51666 1.51887 1.53760 1.54227 1.55167 1.56063 1.56514 1.57081 1.58091 1.59222 1.60595 1.62568 1.63821 1.64375 1.64902 1.65780 1.66466 1.67413 1.69150 1.70134 1.72149 1.72686 1.73205 1.73775 1.74297 1.75348 1.76353 1.79602 1.80246 1.80812 1.82964 1.84543 1.86840 1.87151 1.88088 1.90247 1.91309 1.91885 1.92993 1.93664 1.94527 1.96401 1.97097 1.97961 1.99932 2.00915 2.01613 2.04056 2.06015 2.07663 2.09081 2.10344 2.12350 2.14224 2.15218 2.18166 2.19486 2.23300 2.24786 2.26067 2.28622 2.30552 2.31723 2.32067 2.33873 2.35948 2.39261 2.41545 2.43615 2.44090 2.45978 2.46703 2.48680 2.49760 2.50162 2.51239 2.52543 2.53288 2.54097 2.54302 2.56047 2.56693 2.58153 2.60463 2.61505 2.63743 2.64804 2.66092 2.68513 2.69194 2.69632 2.71605 2.72490 2.74465 2.75229 2.76757 2.77575 2.77937 2.79687 2.81015 2.81801 2.82787 2.84935 2.85902 2.89121 2.89593 2.90253 2.91779 2.93052 2.93590 2.93916 2.98440 3.00698 3.02406 3.04289 3.07763 3.09170 3.14692 3.16496 3.18653 3.20133 3.20868 3.26595 3.32292 3.34649 3.38344 3.39543 3.40908 3.51135 3.53549 3.54977 3.57121 3.59708 3.65999 3.70323 3.76197 3.77540 3.79951 3.81250 3.81875 3.83980 3.84922 3.95141 4.00877 4.03118 4.04693 4.09182 4.18891 4.19517 4.26650 4.29532 4.33981 4.56155 4.83754 4.96938 5.09672 5.11940 5.26529 5.44181 5.63258 5.82221 9.80404 23.52699 23.79861 23.84978 23.86206 23.89199 23.90890 23.95810 23.96860 23.97171 24.05040 24.08057 24.17620 25.84773 26.17901 26.65295 35.49077 49.92359 50.03655 215.80042 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 Cl O O N 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 0.464236 0.102052 -0.321129 0.031503 0.320086 -0.383716 -0.043868 -0.406918 -0.469331 -1.421490 0.937892 0.075280 -0.208961 -0.081533 -0.513057 -0.312736 0.150036 0.170826 0.157321 0.146291 0.173284 0.145746 0.173526 0.141503 0.228737 0.212649 0.127704 0.144796 0.127248 0.132021 -0.00000 4.95390046e-01 1.10475917e+00 -7.48091496e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2592 2.8080 -1.9015 3.6175 -88.8034 -99.5489 -110.9561 0.2310 -6.9563 4.0579 10.9660 0.2206 -11.1866 0.2310 -6.9563 4.0579 15.1129 5.8420 -12.8395 -1.6255 28.3671 -15.2380 5.0717 -0.2439 -3.5588 3.6066 -4700.0126 -1099.2650 -458.5432 -31.6016 -47.9738 -0.9693 8.6352 -19.5046 0.8288 -1016.9942 -958.9207 -282.9371 5.9679 -16.0529 40.0726 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1131.304685 5.875E-9 1.388E-5 9.2456048,-4.0835988,-5.162006,-0.7523513,-2.5615553,-5.6732148 C01 [X(C12H14Cl1N1O2)] -0.6185216 1.2756429 0.1253442 0.000005842 -0.000006520 0.000004711 0.000051371 -0.000019743 -0.000004449 -0.000007492 -0.000018274 -0.000017141 -0.000033830 -0.000014281 -0.000003040 0.000017164 0.000020760 -0.000001665 -0.000056390 -0.000013476 -0.000025263 0.000044279 0.000037817 0.000043188 -0.000001030 0.000000170 -0.000003150 -0.000003296 -0.000004637 0.000006217 -0.000011177 0.000022785 -0.000011556 -0.000005693 -0.000019534 0.000011210 -0.000003645 0.000008699 -0.000006947 -0.000002005 0.000003742 -0.000000660 0.000004949 -0.000001371 0.000003117 -0.000010409 -0.000002389 -0.000002044 0.000009472 -0.000001711 0.000002322 0.000001911 0.000005681 0.000006298 0.000003187 0.000006519 0.000000319 -0.000002512 -0.000002774 0.000002235 0.000000012 -0.000000047 0.000002102 0.000000053 -0.000000415 0.000000840 -0.000002488 0.000002430 -0.000001870 0.000001683 0.000000179 -0.000001014 -0.000001129 -0.000000724 -0.000002564 0.000007059 -0.000003606 0.000003395 -0.000002241 -0.000006383 0.000001522 -0.000001001 0.000004049 -0.000003706 -0.000000763 -0.000000506 -0.000000831 -0.000000035 0.000001334 0.000000096 -0.000001847 0.000002225 -0.000001673 225.5868999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;4;2;3;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9647,-1.4962,1.4828;-1.5428,.993,.8216;-1.8446,-1.8049,-1.2131;-1.0044,-.0278,-.0193;-3.324,-.0243,-.3418;-2.7894,1.3172,.1758;-2.0044,-.7662,-.6044;-4.0701,-.7975,.7622;-4.1619,.0871,-1.6137;.2565,-.5534,.4407;1.4432,.3292,.1144;2.7267,-.0172,.5469;1.309,1.5033,-.6295;3.8404,.7643,.2571;2.4112,2.2989,-.9301;3.679,1.9305,-.4862;-2.5987,2.0145,-.6499;-3.4155,1.7932,.9303;-3.4807,-.8381,1.6821;-5.0207,-.3045,.985;-4.2755,-1.8195,.4376;-3.6288,.6349,-2.3952;-4.3885,-.9098,-1.9968;-5.1043,.6037,-1.4098;.3616,-1.5303,-.0396;.198,-.724,1.5218;.3216,1.7879,-.9698;4.8166,.4569,.6095;2.2786,3.2056,-1.5087;4.5427,2.5438,-.7146; Gaussian 16 GINC-DEPAZ19 APULGAR Optimization clomazone CONF32 gas EM64L-G16RevC.01 84 C1[X(C12H14ClNO2)] 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 0 225.5868999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;4;2;3;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9647,-1.4962,1.4828;-1.5428,.993,.8216;-1.8446,-1.8049,-1.2131;-1.0044,-.0278,-.0193;-3.324,-.0243,-.3418;-2.7894,1.3172,.1758;-2.0044,-.7662,-.6044;-4.0701,-.7975,.7622;-4.1619,.0871,-1.6137;.2565,-.5534,.4407;1.4432,.3292,.1144;2.7267,-.0172,.5469;1.309,1.5033,-.6295;3.8404,.7643,.2571;2.4112,2.2989,-.9301;3.679,1.9305,-.4862;-2.5987,2.0145,-.6499;-3.4155,1.7932,.9303;-3.4807,-.8381,1.6821;-5.0207,-.3045,.985;-4.2755,-1.8195,.4376;-3.6288,.6349,-2.3952;-4.3885,-.9098,-1.9968;-5.1043,.6037,-1.4098;.3616,-1.5303,-.0396;.198,-.724,1.5218;.3216,1.7879,-.9698;4.8166,.4569,.6095;2.2786,3.2056,-1.5087;4.5427,2.5438,-.7147; Optimization clomazone CONF32 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 35 16 16 14 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 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 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 14.2400000 5.6000000 5.6000000 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 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 1 2 2 3 4 4 5 5 5 5 6 6 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 12 4 6 7 7 10 6 7 8 9 17 18 19 20 21 22 23 24 11 25 26 12 13 14 15 27 16 28 16 29 30 1.7664 1.4279 1.4409 1.2145 1.3739 1.4414 1.534 1.5365 1.5405 1.5272 1.0974 1.0899 1.0932 1.0938 1.0918 1.0931 1.0918 1.0939 1.5145 1.0936 1.096 1.398 1.3965 1.391 1.3922 1.0825 1.3923 1.0825 1.3928 1.0837 1.0837 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 2 2 7 6 6 6 7 7 8 2 2 2 5 5 17 3 3 4 5 5 5 19 19 20 5 5 5 22 22 23 4 4 4 11 11 25 10 10 12 1 1 11 11 11 15 12 12 16 13 13 16 14 14 15 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 7 10 10 7 8 9 8 9 9 5 17 18 17 18 18 4 5 5 19 20 21 20 21 21 22 23 24 23 24 24 11 25 26 25 26 26 12 13 13 11 14 14 15 27 27 16 28 28 16 29 29 15 30 30 102.892 111.1348 113.7397 125.2131 100.4062 111.4618 114.1057 107.2209 111.351 111.578 104.8323 109.2582 106.5576 111.2428 114.5422 110.0681 125.263 127.71 107.0265 111.1346 109.9155 110.3543 108.3001 108.4709 108.5962 111.3706 109.8457 110.5992 107.9342 108.4709 108.5323 113.8391 105.6409 108.9551 110.5261 110.1886 107.4118 120.5544 121.9692 117.4748 119.6739 118.2258 122.099 121.2932 118.4333 120.2733 119.274 119.6454 121.0804 120.0436 119.7706 120.1857 119.8154 119.6139 120.5707 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 4 4 4 2 2 10 10 2 2 2 7 7 7 7 7 7 8 8 8 9 9 9 6 6 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 4 4 25 25 26 26 10 10 13 13 10 10 12 12 1 1 11 11 11 11 27 27 12 12 28 28 13 13 29 29 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 4 6 6 6 7 7 7 7 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 7 10 5 17 18 3 5 3 5 11 25 26 11 25 26 2 17 18 2 17 18 2 17 18 3 4 3 4 3 4 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 12 13 12 13 12 13 1 14 1 14 15 27 15 27 16 28 16 28 16 29 16 29 15 30 15 30 14 30 14 30 -30.9058 -178.6162 37.3029 -82.0078 159.1059 -169.1658 11.0734 -25.9297 154.3095 -79.1942 159.3532 44.2204 138.3854 16.9328 -98.2 -30.2488 87.7213 -146.6721 83.0566 -158.9733 -33.3668 -149.4386 -31.4685 94.138 -167.8511 11.902 75.6373 -104.6097 -46.677 133.0761 -48.8533 71.0212 -169.2313 60.115 179.9895 -60.263 -177.7122 -57.8377 61.9098 52.6441 172.1669 -68.0549 -60.147 59.3758 179.154 -179.9109 -60.3881 59.3901 177.173 -3.3041 -64.1302 115.3927 54.4316 -126.0454 -0.0493 179.5152 -179.5931 -0.0286 -179.5036 0.6459 0.0333 -179.8172 179.6162 -0.2497 0.0457 -179.8202 -0.0558 -179.9593 179.792 -0.1115 -0.0664 179.9635 179.7975 -0.1725 0.0718 -179.9584 179.975 -0.0553 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00211 0.00222 0.00299 0.00335 0.00474 0.00768 0.01238 0.01590 0.01698 0.01750 0.02020 0.02305 0.02453 0.02559 0.02693 0.02808 0.03049 0.03423 0.04265 0.04479 0.04523 0.04579 0.04664 0.04693 0.04871 0.05099 0.05691 0.06990 0.08760 0.09316 0.09663 0.10189 0.11040 0.11652 0.12027 0.12181 0.12332 0.12457 0.12736 0.14776 0.14892 0.15266 0.15441 0.15587 0.15771 0.18993 0.19203 0.19314 0.19848 0.20289 0.21629 0.22528 0.23089 0.24728 0.24918 0.25532 0.27507 0.29186 0.29799 0.30859 0.31652 0.32449 0.32814 0.33108 0.33262 0.33422 0.33468 0.33575 0.33903 0.34237 0.34344 0.34583 0.35627 0.35740 0.36068 0.36321 0.37397 0.38820 0.42092 0.43358 0.46448 0.47684 0.50649 0.81602 Angle between quadratic step and forces= 72.89 degrees. 1 2 0.00027033 0.00000004 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 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 3.33799 2.69827 2.72296 2.29504 2.59634 2.72394 2.89879 2.90348 2.91121 2.88604 2.07385 2.05956 2.06586 2.06691 2.06329 2.06574 2.06316 2.06709 2.86195 2.06669 2.07115 2.64181 2.63892 2.62869 2.63080 2.04555 2.63100 2.04560 2.63210 2.04798 2.04792 1.79580 1.93967 1.98513 2.18538 1.75242 1.94537 1.99152 1.87136 1.94344 1.94740 1.82967 1.90692 1.85978 1.94155 1.99914 1.92105 2.18625 2.22896 1.86796 1.93966 1.91839 1.92605 1.89019 1.89317 1.89536 1.94378 1.91717 1.93032 1.88381 1.89317 1.89425 1.98687 1.84378 1.90163 1.92905 1.92315 1.87469 2.10407 2.12876 2.05032 2.08870 2.06343 2.13103 2.11697 2.06705 2.09917 2.08172 2.08821 2.11325 2.09516 2.09039 2.09764 2.09117 2.08766 2.10436 -0.53941 -3.11744 0.65106 -1.43131 2.77692 -2.95250 0.19327 -0.45256 2.69321 -1.38220 2.78124 0.77179 2.41528 0.29553 -1.71391 -0.52794 1.53103 -2.55991 1.44961 -2.77461 -0.58236 -2.60820 -0.54923 1.64302 -2.92955 0.20773 1.32012 -1.82578 -0.81467 2.32262 -0.85265 1.23955 -2.95364 1.04920 3.14141 -1.05179 -3.10166 -1.00946 1.08053 0.91881 3.00488 -1.18778 -1.04976 1.03630 3.12683 -3.14004 -1.05397 1.03655 3.09225 -0.05767 -1.11928 2.01398 0.95001 -2.19991 -0.00086 3.13313 -3.13449 -0.00050 -3.13293 0.01127 0.00058 -3.13840 3.13489 -0.00436 0.00080 -3.13845 -0.00097 -3.14088 3.13796 -0.00195 -0.00116 3.14096 3.13806 -0.00301 0.00125 -3.14087 3.14116 -0.00096 0.00001 -0.00002 0.00004 0.00002 -0.00004 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00011 0.00022 0.00005 -0.00019 -0.00004 -0.00012 0.00003 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00005 0.00001 0.00002 -0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00002 0.00000 -0.00000 0.00006 0.00010 -0.00002 0.00009 0.00005 0.00002 0.00007 -0.00005 -0.00001 -0.00007 -0.00002 -0.00009 -0.00007 0.00010 0.00011 -0.00005 0.00009 -0.00011 0.00002 0.00005 0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00003 -0.00004 0.00004 -0.00001 -0.00003 0.00001 -0.00001 0.00005 0.00001 -0.00001 0.00003 -0.00008 0.00006 -0.00004 -0.00002 0.00001 -0.00004 0.00003 0.00000 0.00005 -0.00005 -0.00001 -0.00001 0.00001 0.00002 -0.00000 -0.00001 -0.00001 0.00004 -0.00003 0.00032 0.00005 -0.00029 -0.00036 -0.00021 -0.00020 -0.00020 0.00006 0.00006 0.00057 0.00055 0.00061 0.00026 0.00024 0.00030 0.00017 0.00010 0.00021 0.00015 0.00008 0.00018 0.00012 0.00005 0.00016 0.00006 0.00006 0.00003 0.00004 0.00016 0.00017 -0.00019 -0.00018 -0.00018 -0.00014 -0.00014 -0.00013 -0.00024 -0.00023 -0.00023 -0.00049 -0.00052 -0.00051 -0.00060 -0.00062 -0.00061 -0.00047 -0.00050 -0.00049 -0.00007 -0.00009 -0.00002 -0.00004 -0.00010 -0.00012 -0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00005 -0.00011 0.00022 0.00005 -0.00019 -0.00004 -0.00012 0.00003 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00005 0.00001 0.00002 -0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00002 0.00000 -0.00000 0.00006 0.00010 -0.00002 0.00009 0.00005 0.00002 0.00007 -0.00005 -0.00001 -0.00007 -0.00002 -0.00009 -0.00007 0.00010 0.00011 -0.00005 0.00009 -0.00011 0.00002 0.00005 0.00001 -0.00001 -0.00002 -0.00003 0.00000 0.00003 -0.00004 0.00004 -0.00001 -0.00003 0.00001 -0.00001 0.00005 0.00001 -0.00001 0.00003 -0.00008 0.00006 -0.00004 -0.00002 0.00001 -0.00004 0.00003 0.00000 0.00005 -0.00005 -0.00001 -0.00001 0.00001 0.00002 -0.00000 -0.00001 -0.00001 0.00004 -0.00003 0.00032 0.00005 -0.00029 -0.00036 -0.00021 -0.00020 -0.00020 0.00006 0.00006 0.00057 0.00055 0.00061 0.00026 0.00024 0.00030 0.00017 0.00010 0.00021 0.00015 0.00008 0.00018 0.00012 0.00005 0.00016 0.00006 0.00006 0.00003 0.00004 0.00016 0.00017 -0.00019 -0.00018 -0.00018 -0.00014 -0.00014 -0.00013 -0.00024 -0.00023 -0.00023 -0.00049 -0.00052 -0.00051 -0.00060 -0.00062 -0.00061 -0.00047 -0.00050 -0.00049 -0.00007 -0.00009 -0.00002 -0.00004 -0.00010 -0.00012 -0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 3.33804 2.69817 2.72318 2.29509 2.59615 2.72390 2.89868 2.90351 2.91125 2.88605 2.07384 2.05956 2.06587 2.06691 2.06329 2.06575 2.06316 2.06709 2.86190 2.06670 2.07117 2.64181 2.63895 2.62870 2.63079 2.04555 2.63100 2.04560 2.63212 2.04798 2.04792 1.79586 1.93977 1.98511 2.18547 1.75247 1.94540 1.99159 1.87131 1.94343 1.94733 1.82965 1.90682 1.85971 1.94166 1.99925 1.92100 2.18634 2.22885 1.86799 1.93971 1.91840 1.92603 1.89017 1.89315 1.89536 1.94381 1.91713 1.93036 1.88380 1.89315 1.89425 1.98686 1.84383 1.90163 1.92903 1.92318 1.87461 2.10413 2.12872 2.05030 2.08872 2.06339 2.13105 2.11697 2.06710 2.09912 2.08172 2.08820 2.11326 2.09517 2.09039 2.09762 2.09116 2.08769 2.10433 -0.53909 -3.11739 0.65077 -1.43167 2.77671 -2.95270 0.19306 -0.45250 2.69327 -1.38163 2.78179 0.77240 2.41554 0.29578 -1.71361 -0.52777 1.53113 -2.55970 1.44976 -2.77453 -0.58217 -2.60808 -0.54918 1.64318 -2.92950 0.20779 1.32015 -1.82575 -0.81451 2.32278 -0.85284 1.23937 -2.95382 1.04906 3.14127 -1.05192 -3.10190 -1.00969 1.08030 0.91832 3.00436 -1.18829 -1.05036 1.03568 3.12622 -3.14051 -1.05447 1.03607 3.09218 -0.05776 -1.11930 2.01395 0.94991 -2.20003 -0.00086 3.13313 -3.13447 -0.00049 -3.13292 0.01128 0.00057 -3.13841 3.13489 -0.00435 0.00079 -3.13844 -0.00097 -3.14086 3.13796 -0.00192 -0.00117 3.14095 3.13803 -0.00304 0.00126 -3.14086 3.14114 -0.00098 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000007 0.000983 0.000270 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.843633e-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 1 2 2 3 4 4 5 5 5 5 6 6 8 8 8 9 9 9 10 10 10 11 11 12 13 13 14 14 15 15 16 12 4 6 7 7 10 6 7 8 9 17 18 19 20 21 22 23 24 11 25 26 12 13 14 15 27 16 28 16 29 30 1.7664 1.4279 1.4409 1.2145 1.3739 1.4414 1.534 1.5365 1.5405 1.5272 1.0974 1.0899 1.0932 1.0938 1.0918 1.0931 1.0918 1.0939 1.5145 1.0936 1.096 1.398 1.3965 1.391 1.3922 1.0825 1.3923 1.0825 1.3928 1.0837 1.0837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 2 2 7 6 6 6 7 7 8 2 2 2 5 5 17 3 3 4 5 5 5 19 19 20 5 5 5 22 22 23 4 4 4 11 11 25 10 10 12 1 1 11 11 11 15 12 12 16 13 13 16 14 14 15 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 6 7 10 10 7 8 9 8 9 9 5 17 18 17 18 18 4 5 5 19 20 21 20 21 21 22 23 24 23 24 24 11 25 26 25 26 26 12 13 13 11 14 14 15 27 27 16 28 28 16 29 29 15 30 30 102.892 111.1348 113.7397 125.2131 100.4062 111.4618 114.1057 107.2209 111.351 111.578 104.8323 109.2582 106.5576 111.2428 114.5422 110.0681 125.263 127.71 107.0265 111.1346 109.9155 110.3543 108.3001 108.4709 108.5962 111.3706 109.8457 110.5992 107.9342 108.4709 108.5323 113.8391 105.6409 108.9551 110.5261 110.1886 107.4118 120.5544 121.9692 117.4748 119.6739 118.2258 122.099 121.2932 118.4333 120.2733 119.274 119.6454 121.0804 120.0436 119.7706 120.1857 119.8154 119.6139 120.5707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 4 4 4 2 2 10 10 2 2 2 7 7 7 7 7 7 8 8 8 9 9 9 6 6 8 8 9 9 6 6 6 7 7 7 9 9 9 6 6 6 7 7 7 8 8 8 4 4 25 25 26 26 10 10 13 13 10 10 12 12 1 1 11 11 11 11 27 27 12 12 28 28 13 13 29 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 4 6 6 6 7 7 7 7 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 7 10 5 17 18 3 5 3 5 11 25 26 11 25 26 2 17 18 2 17 18 2 17 18 3 4 3 4 3 4 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 12 13 12 13 12 13 1 14 1 14 15 27 15 27 16 28 16 28 16 29 16 29 15 30 15 30 14 30 14 -30.9058 -178.6162 37.3029 -82.0078 159.1059 -169.1658 11.0734 -25.9297 154.3095 -79.1942 159.3532 44.2204 138.3854 16.9328 -98.2 -30.2488 87.7213 -146.6721 83.0566 -158.9733 -33.3668 -149.4386 -31.4685 94.138 -167.8511 11.902 75.6373 -104.6097 -46.677 133.0761 -48.8533 71.0212 -169.2313 60.115 179.9895 -60.263 -177.7122 -57.8377 61.9098 52.6441 172.1669 -68.0549 -60.147 59.3758 179.154 -179.9109 -60.3881 59.3901 177.173 -3.3041 -64.1302 115.3927 54.4316 -126.0454 -0.0493 179.5152 -179.5931 -0.0286 -179.5036 0.6459 0.0333 -179.8172 179.6162 -0.2497 0.0457 -179.8202 -0.0558 -179.9593 179.792 -0.1115 -0.0664 179.9635 179.7975 -0.1725 0.0718 -179.9584 179.975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 460 A 444 A 444 705 460 63 63 1202.8107009305 30 30 30 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 -0.0308509295 0.000000 5.191388 0.000000 5.521998 3.472614 0.000000 4.490684 1.427865 2.299850 0.000000 6.711441 2.358180 2.473537 2.341922 0.000000 6.537060 1.440929 3.545251 2.243473 1.533975 0.000000 5.438879 2.311095 1.214483 1.373924 1.536453 2.359066 0.000000 7.106014 3.097830 3.141559 3.256003 1.540548 2.540795 2.476993 0.000000 7.929954 3.689354 3.018312 3.539136 1.527229 2.568881 2.530169 2.536978 0.000000 3.051081 2.402862 2.952290 1.441446 3.703024 3.584250 2.499870 4.345381 4.914633 0.000000 2.742173 3.139559 4.138371 2.477104 4.802012 4.346843 3.688168 5.664391 5.870468 1.514477 0.000000 1.766390 4.395945 5.214422 3.773825 6.115622 5.687340 4.926453 6.844813 7.220263 2.529945 1.397988 0.000000 4.024995 3.240174 4.607612 2.840505 4.886822 4.180935 4.016226 6.013741 5.736295 2.546222 1.396454 2.388683 0.000000 2.716490 5.417484 6.409457 4.916862 7.232477 6.653296 6.102960 8.078957 8.245906 3.822841 2.440511 1.391043 2.782090 0.000000 4.531157 4.517467 5.918882 4.231932 6.215762 5.406766 5.385030 7.379585 6.968858 3.828490 2.430594 2.765006 1.392161 2.409732 0.000000 4.016146 5.464030 6.707555 5.097709 7.272101 6.531030 6.291811 8.309506 8.133179 4.329197 2.814873 2.401552 2.412417 1.392266 1.392847 0.000000 6.915567 2.079368 3.933607 2.666515 2.185712 1.097437 2.843805 3.473597 2.662147 3.991964 4.445412 5.824109 3.941073 6.621749 5.025813 6.280398 0.000000 7.199442 2.039404 4.473019 3.167150 2.220300 1.089870 3.301017 2.677384 3.152776 4.385160 5.139632 6.414891 4.983731 7.359278 6.137308 7.235753 1.792487 0.000000 6.481978 2.801615 3.463132 3.111808 2.186975 2.718822 2.722575 1.093208 3.490355 3.948278 5.297661 6.363544 5.810957 7.628681 7.167902 7.976686 3.788562 2.737400 0.000000 8.089168 3.715680 4.143669 4.149189 2.171987 2.874577 3.440500 1.093760 2.764807 5.311046 6.552988 7.765109 6.777904 8.954940 8.104211 9.101853 3.730454 2.642016 1.772654 0.000000 7.322398 3.940223 2.938372 3.757539 2.176129 3.480736 2.711620 1.091849 2.802859 4.705553 6.117586 7.231265 6.585321 8.519160 7.971420 8.842465 4.323568 3.746204 1.773011 1.774854 0.000000 7.940721 3.850673 3.245529 3.601647 2.178097 2.789305 2.794429 3.495139 1.093144 4.954832 5.667182 7.033752 5.315420 7.927161 6.434057 7.663314 2.451599 3.527929 4.337757 3.774324 3.803550 0.000000 8.156045 4.434209 2.808342 4.017565 2.157898 3.498096 2.764658 2.779652 1.091777 5.257828 6.324631 7.608754 6.336717 8.694639 7.594035 8.685216 3.683564 4.101353 3.789927 3.107591 2.601270 1.766901 0.000000 8.825271 4.220798 4.057775 4.375102 2.168976 2.895135 3.483459 2.783983 1.093856 5.788055 6.728177 8.095597 6.522923 9.100072 7.719229 8.930797 2.974141 3.121398 3.778158 2.562539 3.157754 1.774588 1.774162 0.000000 3.015804 3.276435 2.513907 2.030729 3.992855 4.252421 2.549664 4.562832 5.055293 1.093645 2.156667 2.868316 3.232411 4.177948 4.433587 4.814716 4.658448 5.123699 4.266889 5.614368 4.670524 5.114708 5.174835 6.025538 0.000000 2.872699 2.543360 3.580485 2.074933 4.045611 3.860412 3.061525 4.335749 5.431235 1.096007 2.154195 2.800799 3.289928 4.132996 4.477505 4.816179 4.476302 4.443361 3.683964 5.262987 4.731567 5.642168 5.783680 6.202523 1.764835 0.000000 4.877128 2.704904 4.202330 2.440942 4.119282 3.348455 3.473760 5.382415 4.838274 2.734080 2.135708 3.367945 1.082456 3.864534 2.151560 3.395027 2.946504 4.192332 5.327800 6.061266 6.010555 4.355092 5.524222 5.571004 3.446307 3.540156 0.000000 2.829654 6.385452 7.267012 5.874896 8.210120 7.666799 7.035339 8.976077 9.257077 4.673720 3.411936 2.143920 3.864401 1.082486 3.398436 2.160148 7.681113 8.345993 8.465994 9.873881 9.374333 8.965778 9.664096 10.125395 4.921143 4.853707 4.946805 0.000000 5.614898 4.992879 6.495663 4.842658 6.571389 5.664688 5.910789 7.841405 7.156554 4.692467 3.406798 3.848721 2.147296 3.393657 1.083742 2.152318 5.093615 6.353421 7.726748 8.474627 8.485049 6.503234 7.850167 7.828613 5.316218 5.380979 2.475972 4.299265 0.000000 4.862164 6.465163 7.743233 6.153629 8.283691 7.487191 7.337124 9.355517 9.089245 5.412861 3.898577 3.383488 3.398070 2.145696 2.156356 1.083713 7.161360 8.161012 9.030910 10.122298 9.905915 8.558168 9.661158 9.864712 5.876727 5.878526 4.295890 2.486656 2.488939 0.000000 C12H14ClNO2 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 0 225.5868999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;4;2;3;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0322,-2.1236,-.1846;1.307,.5003,-1.2969;2.0663,-1.116,1.6814;.9534,-.0602,-.0321;3.2869,.1343,-.0693;2.59,1.1014,-1.0347;2.0705,-.4458,.6686;3.9597,-1.0282,-.8239;4.255,.8098,.8997;-.306,-.7613,-.0397;-1.5139,.1492,.0359;-2.8069,-.3793,-.0214;-1.3891,1.5332,.1739;-3.9386,.426,.0551;-2.5093,2.356,.2523;-3.7863,1.8031,.1922;2.4409,2.0857,-.5729;3.0841,1.2121,-1.9998;3.2728,-1.4805,-1.5442;4.8354,-.6623,-1.3675;4.2827,-1.7999,-.1223;3.7738,1.633,1.4343;4.6037,.0867,1.6396;5.1228,1.205,.3638;-.2759,-1.431,.8244;-.3597,-1.3871,-.9379;-.3949,1.9593,.2169;-4.9213,-.0258,.0095;-2.3838,3.4272,.3585;-4.6642,2.4357,.2517; 0.9502660 0.2546361 0.2232453 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= 444 RedAO= T EigKep= 3.51D-06 NBF= 444 NBsUse= 442 1.00D-06 EigRej= 9.85D-07 NBFU= 442 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= 460 460 460 460 460 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1131.30468495436 -1131.30468495 1 1.127410301529e+03 -5.062617476384e+03 1.601122639900e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415145571 LenY= 1414933511 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= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9270 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= 840000000 NMat= 90 IRICut= 225 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= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.07% of shell-pairs survive, threshold= 0.20 IRatSp=82. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.57D-14 1.08D-09 XBig12= 1.80D+02 6.65D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.57D-14 1.08D-09 XBig12= 3.91D+01 1.93D+00. 90 vectors produced by pass 2 Test12= 2.57D-14 1.08D-09 XBig12= 3.72D-01 7.50D-02. 90 vectors produced by pass 3 Test12= 2.57D-14 1.08D-09 XBig12= 1.34D-03 5.37D-03. 90 vectors produced by pass 4 Test12= 2.57D-14 1.08D-09 XBig12= 3.57D-06 2.71D-04. 83 vectors produced by pass 5 Test12= 2.57D-14 1.08D-09 XBig12= 7.31D-09 8.86D-06. 30 vectors produced by pass 6 Test12= 2.57D-14 1.08D-09 XBig12= 9.31D-12 2.26D-07. 3 vectors produced by pass 7 Test12= 2.57D-14 1.08D-09 XBig12= 1.18D-14 8.48D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 566 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.413 -2.017 172.366 1.929 0.708 119.811 264.088 0.668 275.006 5.612 -4.417 192.082 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT28636.600S Mon Oct 7 16:59:54 2024 -101.55911 -19.18538 -19.10878 -14.40103 -10.28505 -10.24483 -10.24252 -10.23079 -10.21146 -10.20625 -10.19349 -10.19028 -10.18902 -10.18777 -10.17908 -10.17723 -9.47375 -7.23820 -7.22867 -7.22830 -1.12414 -1.04912 -0.91210 -0.89174 -0.84550 -0.84068 -0.78768 -0.74821 -0.72312 -0.70905 -0.70499 -0.63656 -0.61332 -0.59841 -0.57753 -0.53697 -0.51470 -0.51008 -0.48917 -0.47999 -0.47014 -0.45857 -0.45191 -0.44811 -0.43907 -0.43714 -0.42979 -0.41937 -0.40300 -0.39215 -0.39120 -0.38447 -0.37648 -0.37239 -0.36659 -0.35682 -0.34311 -0.33366 -0.32228 -0.27542 -0.26785 -0.25646 -0.24420 -0.02944 -0.02734 -0.00822 -0.00371 -0.00088 0.00740 0.01615 0.02023 0.02441 0.02938 0.04006 0.04280 0.04438 0.04774 0.05163 0.05541 0.05870 0.06304 0.06870 0.07337 0.08025 0.08539 0.09197 0.09440 0.09733 0.10072 0.10210 0.10586 0.11285 0.11455 0.12275 0.12602 0.12771 0.13364 0.13821 0.14216 0.14909 0.15006 0.15368 0.16045 0.16325 0.16563 0.17194 0.17482 0.17838 0.18242 0.18820 0.19109 0.19417 0.19713 0.19869 0.20323 0.20745 0.21042 0.21506 0.21588 0.21817 0.22220 0.22498 0.22907 0.23471 0.24302 0.24445 0.24689 0.25260 0.25575 0.25748 0.26040 0.26961 0.27063 0.27854 0.28300 0.28720 0.28943 0.29548 0.29694 0.30659 0.30941 0.31782 0.32562 0.33085 0.33644 0.34017 0.35324 0.36075 0.36645 0.36850 0.38024 0.38323 0.39710 0.40976 0.41788 0.42203 0.42603 0.43694 0.44431 0.46052 0.46180 0.47253 0.48481 0.49054 0.50574 0.51198 0.51532 0.52819 0.53112 0.53574 0.53826 0.54340 0.54688 0.55587 0.55702 0.56314 0.58505 0.58997 0.59604 0.60468 0.61141 0.62597 0.62793 0.63908 0.64489 0.65088 0.66004 0.66094 0.66872 0.67283 0.67939 0.68473 0.69021 0.69378 0.70686 0.70910 0.72289 0.73489 0.73912 0.74489 0.75041 0.75687 0.76196 0.77033 0.78763 0.79843 0.81238 0.82235 0.82973 0.83599 0.86406 0.86655 0.87182 0.88090 0.88611 0.89202 0.89813 0.90701 0.91390 0.92943 0.94022 0.95036 0.96921 0.98398 1.00737 1.01135 1.02297 1.02542 1.05054 1.05972 1.07299 1.08134 1.09747 1.10890 1.13765 1.13913 1.15971 1.17387 1.19397 1.20954 1.22089 1.23597 1.26566 1.26751 1.28813 1.29232 1.30278 1.31052 1.32794 1.35975 1.36783 1.40278 1.41977 1.42835 1.44729 1.45527 1.46557 1.47087 1.47235 1.48829 1.50447 1.51666 1.51887 1.53760 1.54227 1.55167 1.56063 1.56514 1.57081 1.58091 1.59222 1.60595 1.62568 1.63821 1.64375 1.64902 1.65780 1.66466 1.67413 1.69150 1.70134 1.72149 1.72686 1.73205 1.73775 1.74297 1.75348 1.76353 1.79602 1.80246 1.80812 1.82964 1.84543 1.86840 1.87151 1.88088 1.90247 1.91309 1.91885 1.92993 1.93664 1.94527 1.96401 1.97097 1.97961 1.99932 2.00915 2.01613 2.04056 2.06015 2.07663 2.09081 2.10344 2.12350 2.14224 2.15218 2.18166 2.19486 2.23300 2.24786 2.26067 2.28622 2.30552 2.31723 2.32067 2.33873 2.35948 2.39261 2.41545 2.43615 2.44090 2.45978 2.46703 2.48680 2.49760 2.50162 2.51239 2.52543 2.53288 2.54097 2.54302 2.56047 2.56693 2.58153 2.60463 2.61505 2.63743 2.64804 2.66092 2.68513 2.69194 2.69632 2.71605 2.72490 2.74465 2.75229 2.76757 2.77575 2.77937 2.79687 2.81015 2.81801 2.82787 2.84935 2.85902 2.89121 2.89593 2.90253 2.91779 2.93052 2.93590 2.93916 2.98440 3.00698 3.02406 3.04289 3.07763 3.09170 3.14692 3.16496 3.18653 3.20133 3.20868 3.26595 3.32292 3.34649 3.38344 3.39543 3.40908 3.51135 3.53549 3.54977 3.57121 3.59708 3.65999 3.70323 3.76197 3.77540 3.79951 3.81250 3.81875 3.83980 3.84922 3.95141 4.00877 4.03118 4.04693 4.09182 4.18891 4.19517 4.26650 4.29532 4.33981 4.56155 4.83754 4.96938 5.09672 5.11940 5.26529 5.44181 5.63258 5.82221 9.80404 23.52699 23.79861 23.84978 23.86206 23.89199 23.90890 23.95810 23.96860 23.97171 24.05040 24.08057 24.17620 25.84773 26.17901 26.65295 35.49077 49.92359 50.03655 215.80042 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 Cl O O N 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 0.464236 0.102052 -0.321130 0.031503 0.320086 -0.383716 -0.043867 -0.406918 -0.469331 -1.421490 0.937891 0.075280 -0.208961 -0.081533 -0.513057 -0.312735 0.150036 0.170826 0.157321 0.146291 0.173284 0.145746 0.173526 0.141503 0.228737 0.212649 0.127704 0.144796 0.127248 0.132021 -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 Cl O O N C C C C C C C C C C C C 0.464236 0.102052 -0.321130 0.031503 0.320086 -0.062854 -0.043867 0.069978 -0.008555 -0.980103 0.937891 0.075280 -0.081257 0.063263 -0.385808 -0.180714 0.00000 4.95388134e-01 1.10475980e+00 -7.48090514e-01 2.03413014e+02 -2.01656004e+00 1.72365710e+02 1.92924559e+00 7.08497924e-01 1.19810992e+02 -1.2127 0.0010 0.0025 0.0026 2.6822 4.3621 27.4744 33.7976 47.3192 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.4678 33.7928 47.3185 99.1760 141.3735 167.1644 186.9071 213.6326 224.0232 239.2551 260.3642 275.2899 300.5800 322.0235 352.8082 395.0847 395.9097 420.8422 443.2181 518.0690 548.5787 585.1567 624.4991 677.1202 701.4839 710.4513 741.7263 748.5872 759.2520 812.1143 860.4928 866.4757 908.3473 952.6105 960.1613 970.0286 986.6816 996.9021 998.8726 1036.2938 1049.7478 1051.6291 1069.7880 1128.0733 1154.5235 1193.7275 1199.5261 1217.7613 1226.9617 1254.9873 1281.7619 1286.9748 1299.4897 1315.3129 1375.0063 1398.1441 1402.8911 1416.5668 1427.0639 1452.8341 1472.9692 1484.1872 1491.7991 1502.2330 1504.6523 1505.3669 1515.3258 1611.4603 1636.5806 1774.7881 3004.0304 3022.1226 3024.2004 3027.8892 3080.4428 3090.3543 3092.6735 3106.6254 3110.2912 3113.7697 3169.4879 3184.0286 3197.7328 3201.6454 5.5972 4.2826 4.7302 4.4671 4.6039 9.5381 4.2607 1.2588 2.6640 2.9215 1.5817 2.5705 2.5817 2.7147 3.1300 4.7070 2.3348 7.1237 2.9871 3.5693 3.8978 4.8306 4.9006 6.7507 6.2631 3.5492 6.6551 6.8055 1.2451 4.9235 2.1053 1.5175 2.4098 1.7168 1.5206 1.6839 3.0382 1.3240 1.6221 2.3265 1.9338 3.4920 2.2342 3.4339 1.8400 1.1192 1.9453 2.4120 2.6284 1.8513 1.8651 1.6068 1.5903 5.5298 1.4046 1.4376 1.2770 2.3658 1.3823 1.1207 1.9840 1.0484 1.0474 1.0783 2.3435 1.0897 1.0621 5.6982 6.1390 11.8496 1.0678 1.0643 1.0347 1.0364 1.0968 1.1024 1.1022 1.1022 1.1014 1.0985 1.0864 1.0911 1.0926 1.0960 0.0025 0.0029 0.0062 0.0259 0.0542 0.1570 0.0877 0.0338 0.0788 0.0985 0.0632 0.1148 0.1374 0.1659 0.2295 0.4329 0.2156 0.7434 0.3457 0.5644 0.6911 0.9745 1.1261 1.8236 1.8158 1.0555 2.1572 2.2469 0.4229 1.9132 0.9185 0.6713 1.1715 0.9179 0.8259 0.9335 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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 0 225.5868999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;4;2;3;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9647,-1.4962,1.4828;-1.5428,.993,.8216;-1.8446,-1.8049,-1.2131;-1.0044,-.0278,-.0193;-3.324,-.0243,-.3418;-2.7894,1.3172,.1758;-2.0044,-.7662,-.6044;-4.0701,-.7975,.7622;-4.1619,.0871,-1.6137;.2565,-.5534,.4407;1.4432,.3292,.1144;2.7267,-.0172,.5469;1.309,1.5033,-.6295;3.8404,.7643,.2571;2.4112,2.2989,-.9301;3.679,1.9305,-.4862;-2.5987,2.0145,-.6499;-3.4155,1.7932,.9303;-3.4807,-.8381,1.6821;-5.0207,-.3045,.985;-4.2755,-1.8195,.4376;-3.6288,.6349,-2.3952;-4.3885,-.9098,-1.9968;-5.1043,.6037,-1.4098;.3616,-1.5303,-.0396;.198,-.724,1.5218;.3216,1.7879,-.9698;4.8166,.4569,.6095;2.2786,3.2056,-1.5087;4.5427,2.5438,-.7147; 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 clomazone CONF32 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 35 16 16 14 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 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 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 14.2400000 5.6000000 5.6000000 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 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 460 A 444 A 444 705 460 63 63 1202.8107009305 30 30 30 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 -0.0308509295 0.000000 5.191388 0.000000 5.521998 3.472614 0.000000 4.490684 1.427865 2.299850 0.000000 6.711441 2.358180 2.473537 2.341922 0.000000 6.537060 1.440929 3.545251 2.243473 1.533975 0.000000 5.438879 2.311095 1.214483 1.373924 1.536453 2.359066 0.000000 7.106014 3.097830 3.141559 3.256003 1.540548 2.540795 2.476993 0.000000 7.929954 3.689354 3.018312 3.539136 1.527229 2.568881 2.530169 2.536978 0.000000 3.051081 2.402862 2.952290 1.441446 3.703024 3.584250 2.499870 4.345381 4.914633 0.000000 2.742173 3.139559 4.138371 2.477104 4.802012 4.346843 3.688168 5.664391 5.870468 1.514477 0.000000 1.766390 4.395945 5.214422 3.773825 6.115622 5.687340 4.926453 6.844813 7.220263 2.529945 1.397988 0.000000 4.024995 3.240174 4.607612 2.840505 4.886822 4.180935 4.016226 6.013741 5.736295 2.546222 1.396454 2.388683 0.000000 2.716490 5.417484 6.409457 4.916862 7.232477 6.653296 6.102960 8.078957 8.245906 3.822841 2.440511 1.391043 2.782090 0.000000 4.531157 4.517467 5.918882 4.231932 6.215762 5.406766 5.385030 7.379585 6.968858 3.828490 2.430594 2.765006 1.392161 2.409732 0.000000 4.016146 5.464030 6.707555 5.097709 7.272101 6.531030 6.291811 8.309506 8.133179 4.329197 2.814873 2.401552 2.412417 1.392266 1.392847 0.000000 6.915567 2.079368 3.933607 2.666515 2.185712 1.097437 2.843805 3.473597 2.662147 3.991964 4.445412 5.824109 3.941073 6.621749 5.025813 6.280398 0.000000 7.199442 2.039404 4.473019 3.167150 2.220300 1.089870 3.301017 2.677384 3.152776 4.385160 5.139632 6.414891 4.983731 7.359278 6.137308 7.235753 1.792487 0.000000 6.481978 2.801615 3.463132 3.111808 2.186975 2.718822 2.722575 1.093208 3.490355 3.948278 5.297661 6.363544 5.810957 7.628681 7.167902 7.976686 3.788562 2.737400 0.000000 8.089168 3.715680 4.143669 4.149189 2.171987 2.874577 3.440500 1.093760 2.764807 5.311046 6.552988 7.765109 6.777904 8.954940 8.104211 9.101853 3.730454 2.642016 1.772654 0.000000 7.322398 3.940223 2.938372 3.757539 2.176129 3.480736 2.711620 1.091849 2.802859 4.705553 6.117586 7.231265 6.585321 8.519160 7.971420 8.842465 4.323568 3.746204 1.773011 1.774854 0.000000 7.940721 3.850673 3.245529 3.601647 2.178097 2.789305 2.794429 3.495139 1.093144 4.954832 5.667182 7.033752 5.315420 7.927161 6.434057 7.663314 2.451599 3.527929 4.337757 3.774324 3.803550 0.000000 8.156045 4.434209 2.808342 4.017565 2.157898 3.498096 2.764658 2.779652 1.091777 5.257828 6.324631 7.608754 6.336717 8.694639 7.594035 8.685216 3.683564 4.101353 3.789927 3.107591 2.601270 1.766901 0.000000 8.825271 4.220798 4.057775 4.375102 2.168976 2.895135 3.483459 2.783983 1.093856 5.788055 6.728177 8.095597 6.522923 9.100072 7.719229 8.930797 2.974141 3.121398 3.778158 2.562539 3.157754 1.774588 1.774162 0.000000 3.015804 3.276435 2.513907 2.030729 3.992855 4.252421 2.549664 4.562832 5.055293 1.093645 2.156667 2.868316 3.232411 4.177948 4.433587 4.814716 4.658448 5.123699 4.266889 5.614368 4.670524 5.114708 5.174835 6.025538 0.000000 2.872699 2.543360 3.580485 2.074933 4.045611 3.860412 3.061525 4.335749 5.431235 1.096007 2.154195 2.800799 3.289928 4.132996 4.477505 4.816179 4.476302 4.443361 3.683964 5.262987 4.731567 5.642168 5.783680 6.202523 1.764835 0.000000 4.877128 2.704904 4.202330 2.440942 4.119282 3.348455 3.473760 5.382415 4.838274 2.734080 2.135708 3.367945 1.082456 3.864534 2.151560 3.395027 2.946504 4.192332 5.327800 6.061266 6.010555 4.355092 5.524222 5.571004 3.446307 3.540156 0.000000 2.829654 6.385452 7.267012 5.874896 8.210120 7.666799 7.035339 8.976077 9.257077 4.673720 3.411936 2.143920 3.864401 1.082486 3.398436 2.160148 7.681113 8.345993 8.465994 9.873881 9.374333 8.965778 9.664096 10.125395 4.921143 4.853707 4.946805 0.000000 5.614898 4.992879 6.495663 4.842658 6.571389 5.664688 5.910789 7.841405 7.156554 4.692467 3.406798 3.848721 2.147296 3.393657 1.083742 2.152318 5.093615 6.353421 7.726748 8.474627 8.485049 6.503234 7.850167 7.828613 5.316218 5.380979 2.475972 4.299265 0.000000 4.862164 6.465163 7.743233 6.153629 8.283691 7.487191 7.337124 9.355517 9.089245 5.412861 3.898577 3.383488 3.398070 2.145696 2.156356 1.083713 7.161360 8.161012 9.030910 10.122298 9.905915 8.558168 9.661158 9.864712 5.876727 5.878526 4.295890 2.486656 2.488939 0.000000 C12H14ClNO2 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 0 225.5868999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;4;2;3;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0322,-2.1236,-.1846;1.307,.5003,-1.2969;2.0663,-1.116,1.6814;.9534,-.0602,-.0321;3.2869,.1343,-.0693;2.59,1.1014,-1.0347;2.0705,-.4458,.6686;3.9597,-1.0282,-.8239;4.255,.8098,.8997;-.306,-.7613,-.0397;-1.5139,.1492,.0359;-2.8069,-.3793,-.0214;-1.3891,1.5332,.1739;-3.9386,.426,.0551;-2.5093,2.356,.2523;-3.7863,1.8031,.1922;2.4409,2.0857,-.5729;3.0841,1.2121,-1.9998;3.2728,-1.4805,-1.5442;4.8354,-.6623,-1.3675;4.2827,-1.7999,-.1223;3.7738,1.633,1.4343;4.6037,.0867,1.6396;5.1228,1.205,.3638;-.2759,-1.431,.8244;-.3597,-1.3871,-.9379;-.3949,1.9593,.2169;-4.9213,-.0258,.0095;-2.3838,3.4272,.3585;-4.6642,2.4357,.2517; 0.9502660 0.2546361 0.2232453 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= 444 RedAO= T EigKep= 3.51D-06 NBF= 444 NBsUse= 442 1.00D-06 EigRej= 9.85D-07 NBFU= 442 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= 460 460 460 460 460 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1131.30468495435 -1131.30468495435 0.000000000007 -1131.30468495 2 1.127410299882e+03 -5.062617470908e+03 1.601122636071e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415145571 LenY= 1414933511 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. PT524.900S Mon Oct 7 17:02:43 2024 -101.55911 -19.18538 -19.10878 -14.40103 -10.28505 -10.24483 -10.24252 -10.23079 -10.21146 -10.20625 -10.19349 -10.19028 -10.18902 -10.18777 -10.17908 -10.17723 -9.47375 -7.23820 -7.22867 -7.22830 -1.12414 -1.04912 -0.91210 -0.89174 -0.84550 -0.84068 -0.78768 -0.74821 -0.72312 -0.70905 -0.70499 -0.63656 -0.61332 -0.59841 -0.57753 -0.53697 -0.51470 -0.51008 -0.48917 -0.47999 -0.47014 -0.45857 -0.45191 -0.44811 -0.43907 -0.43714 -0.42979 -0.41937 -0.40300 -0.39215 -0.39120 -0.38447 -0.37648 -0.37239 -0.36659 -0.35682 -0.34311 -0.33366 -0.32228 -0.27542 -0.26785 -0.25646 -0.24420 -0.02944 -0.02734 -0.00822 -0.00371 -0.00088 0.00740 0.01615 0.02023 0.02441 0.02938 0.04006 0.04280 0.04438 0.04774 0.05163 0.05541 0.05870 0.06304 0.06870 0.07337 0.08025 0.08539 0.09197 0.09440 0.09733 0.10072 0.10210 0.10586 0.11285 0.11455 0.12275 0.12602 0.12771 0.13364 0.13821 0.14216 0.14909 0.15006 0.15368 0.16045 0.16325 0.16563 0.17194 0.17482 0.17838 0.18242 0.18820 0.19109 0.19417 0.19713 0.19869 0.20323 0.20745 0.21042 0.21506 0.21588 0.21817 0.22220 0.22498 0.22907 0.23471 0.24302 0.24445 0.24689 0.25260 0.25575 0.25748 0.26040 0.26961 0.27063 0.27854 0.28300 0.28720 0.28943 0.29548 0.29694 0.30659 0.30941 0.31782 0.32562 0.33085 0.33644 0.34017 0.35324 0.36075 0.36645 0.36850 0.38024 0.38323 0.39710 0.40976 0.41788 0.42203 0.42603 0.43694 0.44431 0.46052 0.46180 0.47253 0.48481 0.49054 0.50574 0.51198 0.51532 0.52819 0.53112 0.53574 0.53826 0.54340 0.54688 0.55587 0.55702 0.56314 0.58505 0.58997 0.59604 0.60468 0.61141 0.62597 0.62793 0.63908 0.64489 0.65088 0.66004 0.66094 0.66872 0.67283 0.67939 0.68473 0.69021 0.69378 0.70686 0.70910 0.72289 0.73489 0.73912 0.74489 0.75041 0.75687 0.76196 0.77033 0.78763 0.79843 0.81238 0.82235 0.82973 0.83599 0.86406 0.86655 0.87182 0.88090 0.88611 0.89202 0.89813 0.90701 0.91390 0.92943 0.94022 0.95036 0.96921 0.98398 1.00737 1.01135 1.02297 1.02542 1.05054 1.05972 1.07299 1.08134 1.09747 1.10890 1.13765 1.13913 1.15971 1.17387 1.19397 1.20954 1.22089 1.23597 1.26566 1.26751 1.28813 1.29232 1.30278 1.31052 1.32794 1.35975 1.36783 1.40278 1.41977 1.42835 1.44729 1.45527 1.46557 1.47087 1.47235 1.48829 1.50447 1.51666 1.51887 1.53760 1.54227 1.55167 1.56063 1.56514 1.57081 1.58091 1.59222 1.60595 1.62568 1.63821 1.64375 1.64902 1.65780 1.66466 1.67413 1.69150 1.70134 1.72149 1.72686 1.73205 1.73775 1.74297 1.75348 1.76353 1.79602 1.80246 1.80812 1.82964 1.84543 1.86840 1.87151 1.88088 1.90247 1.91309 1.91885 1.92993 1.93664 1.94527 1.96401 1.97097 1.97961 1.99932 2.00915 2.01613 2.04056 2.06015 2.07663 2.09081 2.10344 2.12350 2.14224 2.15218 2.18166 2.19486 2.23300 2.24786 2.26067 2.28622 2.30552 2.31723 2.32067 2.33873 2.35948 2.39261 2.41545 2.43615 2.44090 2.45978 2.46703 2.48680 2.49760 2.50162 2.51239 2.52543 2.53288 2.54097 2.54302 2.56047 2.56693 2.58153 2.60463 2.61505 2.63743 2.64804 2.66092 2.68513 2.69194 2.69632 2.71605 2.72490 2.74465 2.75229 2.76757 2.77575 2.77937 2.79687 2.81015 2.81801 2.82787 2.84935 2.85902 2.89121 2.89593 2.90253 2.91779 2.93052 2.93590 2.93916 2.98440 3.00698 3.02406 3.04289 3.07763 3.09170 3.14692 3.16496 3.18653 3.20133 3.20868 3.26595 3.32292 3.34649 3.38344 3.39543 3.40908 3.51135 3.53549 3.54977 3.57121 3.59708 3.65999 3.70323 3.76197 3.77540 3.79951 3.81250 3.81875 3.83980 3.84922 3.95141 4.00877 4.03118 4.04693 4.09182 4.18891 4.19517 4.26650 4.29532 4.33981 4.56155 4.83754 4.96938 5.09672 5.11940 5.26529 5.44181 5.63258 5.82221 9.80404 23.52699 23.79861 23.84978 23.86206 23.89199 23.90890 23.95810 23.96860 23.97171 24.05040 24.08057 24.17620 25.84773 26.17901 26.65295 35.49077 49.92359 50.03655 215.80042 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 Cl O O N 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 0.464236 0.102052 -0.321129 0.031503 0.320086 -0.383716 -0.043868 -0.406918 -0.469331 -1.421490 0.937892 0.075280 -0.208961 -0.081533 -0.513057 -0.312736 0.150036 0.170826 0.157321 0.146291 0.173284 0.145746 0.173526 0.141503 0.228737 0.212649 0.127704 0.144796 0.127248 0.132021 -0.00000 1.2592 2.8080 -1.9015 3.6175 -88.8034 -99.5489 -110.9561 0.2310 -6.9563 4.0579 10.9661 0.2206 -11.1866 0.2310 -6.9563 4.0579 15.1128 5.8420 -12.8395 -1.6255 28.3671 -15.2380 5.0717 -0.2439 -3.5588 3.6066 -4700.0124 -1099.2650 -458.5432 -31.6016 -47.9738 -0.9693 8.6352 -19.5046 0.8288 -1016.9942 -958.9207 -282.9371 5.9679 -16.0529 40.0726 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ19 APULGAR 2024-10-07T00:00:00.000 0 Wavefunction clomazone CONF32 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1131.304685 RMSD=7.071e-09 Dipole=-0.6185208,1.275643,0.1253438 Quadrupole=9.2456144,-4.0836031,-5.1620113,-0.7523507,-2.5615547,-5.6732151 PG=C01 [X(C12H14Cl1N1O2)] 0 2.9646918782 -1.4961929947 1.4828241669 0 -1.5427693511 0.9929973256 0.8215859667 0 -1.8446111622 -1.8048897978 -1.2130565853 0 -1.0043999422 -0.0277571957 -0.0192573512 0 -3.3240057759 -0.0242628807 -0.3417684349 0 -2.7894233977 1.3171650184 0.1757956156 0 -2.0044255209 -0.7661785225 -0.6043638952 0 -4.0700768707 -0.7974628147 0.7622374248 0 -4.161911766 0.0871393841 -1.6137475127 0 0.256513982 -0.5533767665 0.4407285459 0 1.4432065591 0.3291796913 0.1143901962 0 2.726704891 -0.0171762584 0.5468721114 0 1.3089909564 1.5033389593 -0.6295319712 0 3.8403670932 0.764337692 0.257055203 0 2.4111831817 2.2989252452 -0.9300768772 0 3.6789572887 1.9305017206 -0.4861900825 0 -2.5987451104 2.0144577075 -0.6499114397 0 -3.4154677428 1.7932192554 0.9302870385 0 -3.4807150634 -0.8381136108 1.6820761872 0 -5.0207100642 -0.3045068845 0.9849516008 0 -4.2755048214 -1.8194827578 0.4375715606 0 -3.6288036513 0.634901414 -2.3952309044 0 -4.3884849797 -0.9097994618 -1.9968316646 0 -5.1043029682 0.6036870514 -1.4097926195 0 0.3615731549 -1.530276745 -0.0395710608 0 0.1979917567 -0.7240212144 1.5217863384 0 0.3215724052 1.7878843139 -0.9697522798 0 4.816606219 0.4569328418 0.6095247772 0 2.2786013164 3.2056346817 -1.5086925678 0 4.5427316122 2.5437998278 -0.7146496822 Gaussian 16 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C12H14ClNO2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.5868999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;4;2;3;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9647,-1.4962,1.4828;-1.5428,.993,.8216;-1.8446,-1.8049,-1.2131;-1.0044,-.0278,-.0193;-3.324,-.0243,-.3418;-2.7894,1.3172,.1758;-2.0044,-.7662,-.6044;-4.0701,-.7975,.7622;-4.1619,.0871,-1.6137;.2565,-.5534,.4407;1.4432,.3292,.1144;2.7267,-.0172,.5469;1.309,1.5033,-.6295;3.8404,.7643,.2571;2.4112,2.2989,-.9301;3.679,1.9305,-.4862;-2.5987,2.0145,-.6499;-3.4155,1.7932,.9303;-3.4807,-.8381,1.6821;-5.0207,-.3045,.985;-4.2755,-1.8195,.4376;-3.6288,.6349,-2.3952;-4.3885,-.9098,-1.9968;-5.1043,.6037,-1.4098;.3616,-1.5303,-.0396;.198,-.724,1.5218;.3216,1.7879,-.9698;4.8166,.4569,.6095;2.2786,3.2056,-1.5087;4.5427,2.5438,-.7147; 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 clomazone CONF32 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 35 16 16 14 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 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 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 14.2400000 5.6000000 5.6000000 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 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 460 A 444 A 444 705 460 63 63 1202.8107009305 30 30 30 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 -0.0308509295 0.000000 5.191388 0.000000 5.521998 3.472614 0.000000 4.490684 1.427865 2.299850 0.000000 6.711441 2.358180 2.473537 2.341922 0.000000 6.537060 1.440929 3.545251 2.243473 1.533975 0.000000 5.438879 2.311095 1.214483 1.373924 1.536453 2.359066 0.000000 7.106014 3.097830 3.141559 3.256003 1.540548 2.540795 2.476993 0.000000 7.929954 3.689354 3.018312 3.539136 1.527229 2.568881 2.530169 2.536978 0.000000 3.051081 2.402862 2.952290 1.441446 3.703024 3.584250 2.499870 4.345381 4.914633 0.000000 2.742173 3.139559 4.138371 2.477104 4.802012 4.346843 3.688168 5.664391 5.870468 1.514477 0.000000 1.766390 4.395945 5.214422 3.773825 6.115622 5.687340 4.926453 6.844813 7.220263 2.529945 1.397988 0.000000 4.024995 3.240174 4.607612 2.840505 4.886822 4.180935 4.016226 6.013741 5.736295 2.546222 1.396454 2.388683 0.000000 2.716490 5.417484 6.409457 4.916862 7.232477 6.653296 6.102960 8.078957 8.245906 3.822841 2.440511 1.391043 2.782090 0.000000 4.531157 4.517467 5.918882 4.231932 6.215762 5.406766 5.385030 7.379585 6.968858 3.828490 2.430594 2.765006 1.392161 2.409732 0.000000 4.016146 5.464030 6.707555 5.097709 7.272101 6.531030 6.291811 8.309506 8.133179 4.329197 2.814873 2.401552 2.412417 1.392266 1.392847 0.000000 6.915567 2.079368 3.933607 2.666515 2.185712 1.097437 2.843805 3.473597 2.662147 3.991964 4.445412 5.824109 3.941073 6.621749 5.025813 6.280398 0.000000 7.199442 2.039404 4.473019 3.167150 2.220300 1.089870 3.301017 2.677384 3.152776 4.385160 5.139632 6.414891 4.983731 7.359278 6.137308 7.235753 1.792487 0.000000 6.481978 2.801615 3.463132 3.111808 2.186975 2.718822 2.722575 1.093208 3.490355 3.948278 5.297661 6.363544 5.810957 7.628681 7.167902 7.976686 3.788562 2.737400 0.000000 8.089168 3.715680 4.143669 4.149189 2.171987 2.874577 3.440500 1.093760 2.764807 5.311046 6.552988 7.765109 6.777904 8.954940 8.104211 9.101853 3.730454 2.642016 1.772654 0.000000 7.322398 3.940223 2.938372 3.757539 2.176129 3.480736 2.711620 1.091849 2.802859 4.705553 6.117586 7.231265 6.585321 8.519160 7.971420 8.842465 4.323568 3.746204 1.773011 1.774854 0.000000 7.940721 3.850673 3.245529 3.601647 2.178097 2.789305 2.794429 3.495139 1.093144 4.954832 5.667182 7.033752 5.315420 7.927161 6.434057 7.663314 2.451599 3.527929 4.337757 3.774324 3.803550 0.000000 8.156045 4.434209 2.808342 4.017565 2.157898 3.498096 2.764658 2.779652 1.091777 5.257828 6.324631 7.608754 6.336717 8.694639 7.594035 8.685216 3.683564 4.101353 3.789927 3.107591 2.601270 1.766901 0.000000 8.825271 4.220798 4.057775 4.375102 2.168976 2.895135 3.483459 2.783983 1.093856 5.788055 6.728177 8.095597 6.522923 9.100072 7.719229 8.930797 2.974141 3.121398 3.778158 2.562539 3.157754 1.774588 1.774162 0.000000 3.015804 3.276435 2.513907 2.030729 3.992855 4.252421 2.549664 4.562832 5.055293 1.093645 2.156667 2.868316 3.232411 4.177948 4.433587 4.814716 4.658448 5.123699 4.266889 5.614368 4.670524 5.114708 5.174835 6.025538 0.000000 2.872699 2.543360 3.580485 2.074933 4.045611 3.860412 3.061525 4.335749 5.431235 1.096007 2.154195 2.800799 3.289928 4.132996 4.477505 4.816179 4.476302 4.443361 3.683964 5.262987 4.731567 5.642168 5.783680 6.202523 1.764835 0.000000 4.877128 2.704904 4.202330 2.440942 4.119282 3.348455 3.473760 5.382415 4.838274 2.734080 2.135708 3.367945 1.082456 3.864534 2.151560 3.395027 2.946504 4.192332 5.327800 6.061266 6.010555 4.355092 5.524222 5.571004 3.446307 3.540156 0.000000 2.829654 6.385452 7.267012 5.874896 8.210120 7.666799 7.035339 8.976077 9.257077 4.673720 3.411936 2.143920 3.864401 1.082486 3.398436 2.160148 7.681113 8.345993 8.465994 9.873881 9.374333 8.965778 9.664096 10.125395 4.921143 4.853707 4.946805 0.000000 5.614898 4.992879 6.495663 4.842658 6.571389 5.664688 5.910789 7.841405 7.156554 4.692467 3.406798 3.848721 2.147296 3.393657 1.083742 2.152318 5.093615 6.353421 7.726748 8.474627 8.485049 6.503234 7.850167 7.828613 5.316218 5.380979 2.475972 4.299265 0.000000 4.862164 6.465163 7.743233 6.153629 8.283691 7.487191 7.337124 9.355517 9.089245 5.412861 3.898577 3.383488 3.398070 2.145696 2.156356 1.083713 7.161360 8.161012 9.030910 10.122298 9.905915 8.558168 9.661158 9.864712 5.876727 5.878526 4.295890 2.486656 2.488939 0.000000 C12H14ClNO2 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 0 225.5868999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;4;2;3;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0322,-2.1236,-.1846;1.307,.5003,-1.2969;2.0663,-1.116,1.6814;.9534,-.0602,-.0321;3.2869,.1343,-.0693;2.59,1.1014,-1.0347;2.0705,-.4458,.6686;3.9597,-1.0282,-.8239;4.255,.8098,.8997;-.306,-.7613,-.0397;-1.5139,.1492,.0359;-2.8069,-.3793,-.0214;-1.3891,1.5332,.1739;-3.9386,.426,.0551;-2.5093,2.356,.2523;-3.7863,1.8031,.1922;2.4409,2.0857,-.5729;3.0841,1.2121,-1.9998;3.2728,-1.4805,-1.5442;4.8354,-.6623,-1.3675;4.2827,-1.7999,-.1223;3.7738,1.633,1.4343;4.6037,.0867,1.6396;5.1228,1.205,.3638;-.2759,-1.431,.8244;-.3597,-1.3871,-.9379;-.3949,1.9593,.2169;-4.9213,-.0258,.0095;-2.3838,3.4272,.3585;-4.6642,2.4357,.2517; 0.9502660 0.2546361 0.2232453 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= 444 RedAO= T EigKep= 3.51D-06 NBF= 444 NBsUse= 442 1.00D-06 EigRej= 9.85D-07 NBFU= 442 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= 460 460 460 460 460 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1131.30468495435 -1131.30468495436 -0.000000000009 -1131.30468495 2 1.127410299882e+03 -5.062617470908e+03 1.601122636071e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415145571 LenY= 1414933511 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 5.1391 241.26 0.0036 0.000 61 64 0.23073 61 65 0.15062 62 64 0.19849 62 65 -0.22948 63 64 -0.12022 63 65 0.55753 -1131.11582666 2 Singlet-A 5.1586 240.35 0.0115 0.000 63 64 0.68936 3 Singlet-A 5.2179 237.62 0.0011 0.000 61 64 -0.26682 61 65 -0.19744 62 64 -0.25601 62 65 0.38100 63 65 0.41004 4 Singlet-A 5.4008 229.56 0.0219 0.000 60 66 -0.36635 60 67 0.22869 61 66 -0.10375 63 66 0.45954 63 67 -0.18959 5 Singlet-A 5.7603 215.24 0.0525 0.000 61 64 -0.22816 61 65 0.27000 62 64 0.47488 62 65 0.32167 63 66 -0.11252 63 67 -0.14151 6 Singlet-A 5.7876 214.22 0.0118 0.000 60 66 0.17469 62 64 0.14054 63 66 0.41999 63 67 0.44918 63 68 0.13692 7 Singlet-A 5.9421 208.65 0.0007 0.000 62 66 0.20895 62 67 0.18653 62 68 -0.38769 62 69 -0.10831 63 67 -0.13184 63 68 0.44964 8 Singlet-A 6.0030 206.54 0.0830 0.000 60 64 -0.10553 60 66 -0.24721 60 67 0.11056 61 66 -0.11214 62 66 -0.16425 62 68 0.21852 63 66 -0.18138 63 67 0.24736 63 68 0.37440 63 69 -0.12954 63 70 -0.14520 63 74 0.10611 9 Singlet-A 6.0125 206.21 0.0382 0.000 60 64 -0.11054 60 66 -0.20988 60 67 0.11153 62 66 0.12470 62 67 0.16518 62 68 -0.30551 63 66 -0.15761 63 67 0.36747 63 68 -0.26812 63 70 0.12451 10 Singlet-A 6.1221 202.52 0.0091 0.000 60 64 0.47672 60 65 -0.13058 61 64 0.14646 62 66 0.15591 63 69 -0.37380 63 70 -0.11692 63 71 -0.13240 PT15650S Mon Oct 7 18:21:27 2024 -101.55911 -19.18538 -19.10878 -14.40103 -10.28505 -10.24483 -10.24252 -10.23079 -10.21146 -10.20625 -10.19349 -10.19028 -10.18902 -10.18777 -10.17908 -10.17723 -9.47375 -7.23820 -7.22867 -7.22830 -1.12414 -1.04912 -0.91210 -0.89174 -0.84550 -0.84068 -0.78768 -0.74821 -0.72312 -0.70905 -0.70499 -0.63656 -0.61332 -0.59841 -0.57753 -0.53697 -0.51470 -0.51008 -0.48917 -0.47999 -0.47014 -0.45857 -0.45191 -0.44811 -0.43907 -0.43714 -0.42979 -0.41937 -0.40300 -0.39215 -0.39120 -0.38447 -0.37648 -0.37239 -0.36659 -0.35682 -0.34311 -0.33366 -0.32228 -0.27542 -0.26785 -0.25646 -0.24420 -0.02944 -0.02734 -0.00822 -0.00371 -0.00088 0.00740 0.01615 0.02023 0.02441 0.02938 0.04006 0.04280 0.04438 0.04774 0.05163 0.05541 0.05870 0.06304 0.06870 0.07337 0.08025 0.08539 0.09197 0.09440 0.09733 0.10072 0.10210 0.10586 0.11285 0.11455 0.12275 0.12602 0.12771 0.13364 0.13821 0.14216 0.14909 0.15006 0.15368 0.16045 0.16325 0.16563 0.17194 0.17482 0.17838 0.18242 0.18820 0.19109 0.19417 0.19713 0.19869 0.20323 0.20745 0.21042 0.21506 0.21588 0.21817 0.22220 0.22498 0.22907 0.23471 0.24302 0.24445 0.24689 0.25260 0.25575 0.25748 0.26040 0.26961 0.27063 0.27854 0.28300 0.28720 0.28943 0.29548 0.29694 0.30659 0.30941 0.31782 0.32562 0.33085 0.33644 0.34017 0.35324 0.36075 0.36645 0.36850 0.38024 0.38323 0.39710 0.40976 0.41788 0.42203 0.42603 0.43694 0.44431 0.46052 0.46180 0.47253 0.48481 0.49054 0.50574 0.51198 0.51532 0.52819 0.53112 0.53574 0.53826 0.54340 0.54688 0.55587 0.55702 0.56314 0.58505 0.58997 0.59604 0.60468 0.61141 0.62597 0.62793 0.63908 0.64489 0.65088 0.66004 0.66094 0.66872 0.67283 0.67939 0.68473 0.69021 0.69378 0.70686 0.70910 0.72289 0.73489 0.73912 0.74489 0.75041 0.75687 0.76196 0.77033 0.78763 0.79843 0.81238 0.82235 0.82973 0.83599 0.86406 0.86655 0.87182 0.88090 0.88611 0.89202 0.89813 0.90701 0.91390 0.92943 0.94022 0.95036 0.96921 0.98398 1.00737 1.01135 1.02297 1.02542 1.05054 1.05972 1.07299 1.08134 1.09747 1.10890 1.13765 1.13913 1.15971 1.17387 1.19397 1.20954 1.22089 1.23597 1.26566 1.26751 1.28813 1.29232 1.30278 1.31052 1.32794 1.35975 1.36783 1.40278 1.41977 1.42835 1.44729 1.45527 1.46557 1.47087 1.47235 1.48829 1.50447 1.51666 1.51887 1.53760 1.54227 1.55167 1.56063 1.56514 1.57081 1.58091 1.59222 1.60595 1.62568 1.63821 1.64375 1.64902 1.65780 1.66466 1.67413 1.69150 1.70134 1.72149 1.72686 1.73205 1.73775 1.74297 1.75348 1.76353 1.79602 1.80246 1.80812 1.82964 1.84543 1.86840 1.87151 1.88088 1.90247 1.91309 1.91885 1.92993 1.93664 1.94527 1.96401 1.97097 1.97961 1.99932 2.00915 2.01613 2.04056 2.06015 2.07663 2.09081 2.10344 2.12350 2.14224 2.15218 2.18166 2.19486 2.23300 2.24786 2.26067 2.28622 2.30552 2.31723 2.32067 2.33873 2.35948 2.39261 2.41545 2.43615 2.44090 2.45978 2.46703 2.48680 2.49760 2.50162 2.51239 2.52543 2.53288 2.54097 2.54302 2.56047 2.56693 2.58153 2.60463 2.61505 2.63743 2.64804 2.66092 2.68513 2.69194 2.69632 2.71605 2.72490 2.74465 2.75229 2.76757 2.77575 2.77937 2.79687 2.81015 2.81801 2.82787 2.84935 2.85902 2.89121 2.89593 2.90253 2.91779 2.93052 2.93590 2.93916 2.98440 3.00698 3.02406 3.04289 3.07763 3.09170 3.14692 3.16496 3.18653 3.20133 3.20868 3.26595 3.32292 3.34649 3.38344 3.39543 3.40908 3.51135 3.53549 3.54977 3.57121 3.59708 3.65999 3.70323 3.76197 3.77540 3.79951 3.81250 3.81875 3.83980 3.84922 3.95141 4.00877 4.03118 4.04693 4.09182 4.18891 4.19517 4.26650 4.29532 4.33981 4.56155 4.83754 4.96938 5.09672 5.11940 5.26529 5.44181 5.63258 5.82221 9.80404 23.52699 23.79861 23.84978 23.86206 23.89199 23.90890 23.95810 23.96860 23.97171 24.05040 24.08057 24.17620 25.84773 26.17901 26.65295 35.49077 49.92359 50.03655 215.80042 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 Cl O O N 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 0.464236 0.102052 -0.321129 0.031503 0.320086 -0.383716 -0.043868 -0.406918 -0.469331 -1.421490 0.937892 0.075280 -0.208961 -0.081533 -0.513057 -0.312736 0.150036 0.170826 0.157321 0.146291 0.173284 0.145746 0.173526 0.141503 0.228737 0.212649 0.127704 0.144796 0.127248 0.132021 -0.00000 1.2592 2.8080 -1.9015 3.6175 -88.8034 -99.5489 -110.9561 0.2310 -6.9563 4.0579 10.9661 0.2206 -11.1866 0.2310 -6.9563 4.0579 15.1128 5.8420 -12.8395 -1.6255 28.3671 -15.2380 5.0717 -0.2439 -3.5588 3.6066 -4700.0124 -1099.2650 -458.5432 -31.6016 -47.9738 -0.9693 8.6352 -19.5046 0.8288 -1016.9942 -958.9207 -282.9371 5.9679 -16.0529 40.0726 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ19 APULGAR 2024-10-07T00:00:00.000 0 Electronic spectrum clomazone CONF32 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1131.304685 RMSD=7.068e-09 PG=C01 [X(C12H14Cl1N1O2)] 0 2.9646918782 -1.4961929947 1.4828241669 0 -1.5427693511 0.9929973256 0.8215859667 0 -1.8446111622 -1.8048897978 -1.2130565853 0 -1.0043999422 -0.0277571957 -0.0192573512 0 -3.3240057759 -0.0242628807 -0.3417684349 0 -2.7894233977 1.3171650184 0.1757956156 0 -2.0044255209 -0.7661785225 -0.6043638952 0 -4.0700768707 -0.7974628147 0.7622374248 0 -4.161911766 0.0871393841 -1.6137475127 0 0.256513982 -0.5533767665 0.4407285459 0 1.4432065591 0.3291796913 0.1143901962 0 2.726704891 -0.0171762584 0.5468721114 0 1.3089909564 1.5033389593 -0.6295319712 0 3.8403670932 0.764337692 0.257055203 0 2.4111831817 2.2989252452 -0.9300768772 0 3.6789572887 1.9305017206 -0.4861900825 0 -2.5987451104 2.0144577075 -0.6499114397 0 -3.4154677428 1.7932192554 0.9302870385 0 -3.4807150634 -0.8381136108 1.6820761872 0 -5.0207100642 -0.3045068845 0.9849516008 0 -4.2755048214 -1.8194827578 0.4375715606 0 -3.6288036513 0.634901414 -2.3952309044 0 -4.3884849797 -0.9097994618 -1.9968316646 0 -5.1043029682 0.6036870514 -1.4097926195 0 0.3615731549 -1.530276745 -0.0395710608 0 0.1979917567 -0.7240212144 1.5217863384 0 0.3215724052 1.7878843139 -0.9697522798 0 4.816606219 0.4569328418 0.6095247772 0 2.2786013164 3.2056346817 -1.5086925678 0 4.5427316122 2.5437998278 -0.7146496822 Gaussian 16 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C12H14ClNO2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.5868999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;4;2;3;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9647,-1.4962,1.4828;-1.5428,.993,.8216;-1.8446,-1.8049,-1.2131;-1.0044,-.0278,-.0193;-3.324,-.0243,-.3418;-2.7894,1.3172,.1758;-2.0044,-.7662,-.6044;-4.0701,-.7975,.7622;-4.1619,.0871,-1.6137;.2565,-.5534,.4407;1.4432,.3292,.1144;2.7267,-.0172,.5469;1.309,1.5033,-.6295;3.8404,.7643,.2571;2.4112,2.2989,-.9301;3.679,1.9305,-.4862;-2.5987,2.0145,-.6499;-3.4155,1.7932,.9303;-3.4807,-.8381,1.6821;-5.0207,-.3045,.985;-4.2755,-1.8195,.4376;-3.6288,.6349,-2.3952;-4.3885,-.9098,-1.9968;-5.1043,.6037,-1.4098;.3616,-1.5303,-.0396;.198,-.724,1.5218;.3216,1.7879,-.9698;4.8166,.4569,.6095;2.2786,3.2056,-1.5087;4.5427,2.5438,-.7147; 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 clomazone CONF32 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 35 16 16 14 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 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 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 14.2400000 5.6000000 5.6000000 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 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 854 A 758 A 758 1099 854 63 63 1202.8107009305 30 30 30 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 -0.0308509295 0.000000 5.191388 0.000000 5.521998 3.472614 0.000000 4.490684 1.427865 2.299850 0.000000 6.711441 2.358180 2.473537 2.341922 0.000000 6.537060 1.440929 3.545251 2.243473 1.533975 0.000000 5.438879 2.311095 1.214483 1.373924 1.536453 2.359066 0.000000 7.106014 3.097830 3.141559 3.256003 1.540548 2.540795 2.476993 0.000000 7.929954 3.689354 3.018312 3.539136 1.527229 2.568881 2.530169 2.536978 0.000000 3.051081 2.402862 2.952290 1.441446 3.703024 3.584250 2.499870 4.345381 4.914633 0.000000 2.742173 3.139559 4.138371 2.477104 4.802012 4.346843 3.688168 5.664391 5.870468 1.514477 0.000000 1.766390 4.395945 5.214422 3.773825 6.115622 5.687340 4.926453 6.844813 7.220263 2.529945 1.397988 0.000000 4.024995 3.240174 4.607612 2.840505 4.886822 4.180935 4.016226 6.013741 5.736295 2.546222 1.396454 2.388683 0.000000 2.716490 5.417484 6.409457 4.916862 7.232477 6.653296 6.102960 8.078957 8.245906 3.822841 2.440511 1.391043 2.782090 0.000000 4.531157 4.517467 5.918882 4.231932 6.215762 5.406766 5.385030 7.379585 6.968858 3.828490 2.430594 2.765006 1.392161 2.409732 0.000000 4.016146 5.464030 6.707555 5.097709 7.272101 6.531030 6.291811 8.309506 8.133179 4.329197 2.814873 2.401552 2.412417 1.392266 1.392847 0.000000 6.915567 2.079368 3.933607 2.666515 2.185712 1.097437 2.843805 3.473597 2.662147 3.991964 4.445412 5.824109 3.941073 6.621749 5.025813 6.280398 0.000000 7.199442 2.039404 4.473019 3.167150 2.220300 1.089870 3.301017 2.677384 3.152776 4.385160 5.139632 6.414891 4.983731 7.359278 6.137308 7.235753 1.792487 0.000000 6.481978 2.801615 3.463132 3.111808 2.186975 2.718822 2.722575 1.093208 3.490355 3.948278 5.297661 6.363544 5.810957 7.628681 7.167902 7.976686 3.788562 2.737400 0.000000 8.089168 3.715680 4.143669 4.149189 2.171987 2.874577 3.440500 1.093760 2.764807 5.311046 6.552988 7.765109 6.777904 8.954940 8.104211 9.101853 3.730454 2.642016 1.772654 0.000000 7.322398 3.940223 2.938372 3.757539 2.176129 3.480736 2.711620 1.091849 2.802859 4.705553 6.117586 7.231265 6.585321 8.519160 7.971420 8.842465 4.323568 3.746204 1.773011 1.774854 0.000000 7.940721 3.850673 3.245529 3.601647 2.178097 2.789305 2.794429 3.495139 1.093144 4.954832 5.667182 7.033752 5.315420 7.927161 6.434057 7.663314 2.451599 3.527929 4.337757 3.774324 3.803550 0.000000 8.156045 4.434209 2.808342 4.017565 2.157898 3.498096 2.764658 2.779652 1.091777 5.257828 6.324631 7.608754 6.336717 8.694639 7.594035 8.685216 3.683564 4.101353 3.789927 3.107591 2.601270 1.766901 0.000000 8.825271 4.220798 4.057775 4.375102 2.168976 2.895135 3.483459 2.783983 1.093856 5.788055 6.728177 8.095597 6.522923 9.100072 7.719229 8.930797 2.974141 3.121398 3.778158 2.562539 3.157754 1.774588 1.774162 0.000000 3.015804 3.276435 2.513907 2.030729 3.992855 4.252421 2.549664 4.562832 5.055293 1.093645 2.156667 2.868316 3.232411 4.177948 4.433587 4.814716 4.658448 5.123699 4.266889 5.614368 4.670524 5.114708 5.174835 6.025538 0.000000 2.872699 2.543360 3.580485 2.074933 4.045611 3.860412 3.061525 4.335749 5.431235 1.096007 2.154195 2.800799 3.289928 4.132996 4.477505 4.816179 4.476302 4.443361 3.683964 5.262987 4.731567 5.642168 5.783680 6.202523 1.764835 0.000000 4.877128 2.704904 4.202330 2.440942 4.119282 3.348455 3.473760 5.382415 4.838274 2.734080 2.135708 3.367945 1.082456 3.864534 2.151560 3.395027 2.946504 4.192332 5.327800 6.061266 6.010555 4.355092 5.524222 5.571004 3.446307 3.540156 0.000000 2.829654 6.385452 7.267012 5.874896 8.210120 7.666799 7.035339 8.976077 9.257077 4.673720 3.411936 2.143920 3.864401 1.082486 3.398436 2.160148 7.681113 8.345993 8.465994 9.873881 9.374333 8.965778 9.664096 10.125395 4.921143 4.853707 4.946805 0.000000 5.614898 4.992879 6.495663 4.842658 6.571389 5.664688 5.910789 7.841405 7.156554 4.692467 3.406798 3.848721 2.147296 3.393657 1.083742 2.152318 5.093615 6.353421 7.726748 8.474627 8.485049 6.503234 7.850167 7.828613 5.316218 5.380979 2.475972 4.299265 0.000000 4.862164 6.465163 7.743233 6.153629 8.283691 7.487191 7.337124 9.355517 9.089245 5.412861 3.898577 3.383488 3.398070 2.145696 2.156356 1.083713 7.161360 8.161012 9.030910 10.122298 9.905915 8.558168 9.661158 9.864712 5.876727 5.878526 4.295890 2.486656 2.488939 0.000000 C12H14ClNO2 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 0 225.5868999999999 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;1;4;2;3;17;18;19;20;21;22;23;24;25;26;27;28;29;30/rA:30nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0322,-2.1236,-.1846;1.307,.5003,-1.2969;2.0663,-1.116,1.6814;.9534,-.0602,-.0321;3.2869,.1343,-.0693;2.59,1.1014,-1.0347;2.0705,-.4458,.6686;3.9597,-1.0282,-.8239;4.255,.8098,.8997;-.306,-.7613,-.0397;-1.5139,.1492,.0359;-2.8069,-.3793,-.0214;-1.3891,1.5332,.1739;-3.9386,.426,.0551;-2.5093,2.356,.2523;-3.7863,1.8031,.1922;2.4409,2.0857,-.5729;3.0841,1.2121,-1.9998;3.2728,-1.4805,-1.5442;4.8354,-.6623,-1.3675;4.2827,-1.7999,-.1223;3.7738,1.633,1.4343;4.6037,.0867,1.6396;5.1228,1.205,.3638;-.2759,-1.431,.8244;-.3597,-1.3871,-.9379;-.3949,1.9593,.2169;-4.9213,-.0258,.0095;-2.3838,3.4272,.3585;-4.6642,2.4357,.2517; 0.9502660 0.2546361 0.2232453 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= 758 RedAO= T EigKep= 1.18D-06 NBF= 758 NBsUse= 756 1.00D-06 EigRej= 7.22D-07 NBFU= 756 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= 851 851 851 851 851 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1131.30839909706 -1131.35510633175 -0.046707234695 -1131.35494011259 0.000166219160 -1131.35539030264 -0.000450190054 -1131.35541901148 -0.000028708834 -1131.35542424560 -0.000005234125 -1131.35542489352 -0.000000647919 -1131.35542496785 -0.000000074323 -1131.35542497734 -0.000000009497 -1131.35542497788 -0.000000000535 -1131.35542497804 -0.000000000159 -1131.35542497797 0.000000000068 -1131.35542498 12 1.127187532410e+03 -5.062689262346e+03 1.601366454957e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414104247 LenY= 1413374077 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. PT13814.600S Mon Oct 7 19:29:59 2024 -101.55727 -19.18529 -19.10710 -14.39976 -10.28170 -10.24335 -10.24034 -10.22858 -10.20934 -10.20500 -10.19208 -10.18898 -10.18784 -10.18663 -10.17735 -10.17532 -9.47205 -7.23578 -7.22737 -7.22695 -1.12016 -1.04469 -0.90952 -0.88893 -0.84340 -0.83864 -0.78576 -0.74668 -0.72105 -0.70786 -0.70300 -0.63479 -0.61177 -0.59672 -0.57552 -0.53556 -0.51311 -0.50872 -0.48777 -0.47859 -0.46876 -0.45711 -0.45069 -0.44674 -0.43743 -0.43579 -0.42839 -0.41835 -0.40227 -0.39127 -0.39050 -0.38324 -0.37553 -0.37106 -0.36519 -0.35572 -0.34313 -0.33277 -0.32140 -0.27440 -0.26782 -0.25624 -0.24350 -0.03067 -0.02815 -0.00834 -0.00387 -0.00222 0.00651 0.01511 0.01920 0.02330 0.02729 0.03907 0.04152 0.04260 0.04637 0.05022 0.05407 0.05748 0.06146 0.06676 0.07155 0.07909 0.08359 0.09028 0.09278 0.09565 0.09858 0.10003 0.10422 0.11094 0.11158 0.12033 0.12346 0.12551 0.13169 0.13619 0.13879 0.14650 0.14705 0.15072 0.15636 0.15974 0.16165 0.16666 0.17072 0.17386 0.17648 0.18185 0.18532 0.18628 0.19104 0.19178 0.19444 0.20172 0.20272 0.20755 0.20846 0.21017 0.21527 0.21868 0.22111 0.22668 0.23262 0.23515 0.23829 0.24400 0.24489 0.24865 0.25169 0.25362 0.25684 0.26241 0.27079 0.27294 0.27952 0.28135 0.28593 0.29027 0.29361 0.29675 0.29926 0.30720 0.31644 0.32117 0.32415 0.32794 0.33646 0.33807 0.34021 0.34707 0.35271 0.35630 0.36106 0.36421 0.37092 0.37843 0.38066 0.38284 0.38990 0.39908 0.40605 0.40805 0.40963 0.41865 0.42230 0.42612 0.42790 0.43260 0.44283 0.44835 0.45153 0.45272 0.45798 0.46480 0.46724 0.47359 0.48271 0.48638 0.49498 0.49930 0.50470 0.51230 0.51685 0.52257 0.52662 0.53387 0.53805 0.54102 0.54615 0.55112 0.55363 0.55597 0.56299 0.56411 0.56915 0.57356 0.57658 0.58598 0.58879 0.59651 0.60088 0.60940 0.61015 0.61319 0.62144 0.62420 0.62720 0.62995 0.63774 0.64418 0.64935 0.65629 0.65772 0.66009 0.67169 0.67312 0.68861 0.69045 0.70464 0.70671 0.72121 0.72602 0.73117 0.73610 0.74108 0.74824 0.75666 0.76187 0.77008 0.77703 0.78516 0.78895 0.79207 0.79229 0.80330 0.81038 0.81977 0.82445 0.82872 0.83624 0.84855 0.84918 0.85684 0.85971 0.86544 0.88446 0.88989 0.90212 0.91432 0.91703 0.92154 0.94062 0.95208 0.95395 0.96197 0.97144 0.97605 0.98531 0.99684 0.99954 1.00920 1.01969 1.02801 1.03554 1.03943 1.04482 1.05196 1.06237 1.06973 1.07720 1.08406 1.08954 1.09790 1.10186 1.11075 1.11727 1.12731 1.13159 1.13669 1.14306 1.15007 1.15174 1.15971 1.16339 1.17106 1.17415 1.17833 1.18634 1.19272 1.19626 1.19968 1.20603 1.21381 1.22210 1.22803 1.23568 1.24003 1.24524 1.25359 1.25622 1.26308 1.26833 1.27361 1.28054 1.28215 1.28355 1.29363 1.30243 1.31174 1.31776 1.33354 1.33753 1.34222 1.34622 1.35681 1.35826 1.36590 1.37348 1.37818 1.38189 1.39165 1.39432 1.39501 1.39921 1.40357 1.41738 1.42147 1.42580 1.43982 1.44132 1.44929 1.45875 1.46370 1.47870 1.48939 1.49025 1.49746 1.50916 1.51167 1.52054 1.52702 1.53258 1.54470 1.54746 1.56976 1.57627 1.58054 1.59714 1.60550 1.61950 1.62773 1.63051 1.63348 1.64159 1.65480 1.67002 1.68728 1.69534 1.70204 1.71753 1.72100 1.73839 1.74436 1.76395 1.78432 1.80119 1.80362 1.81723 1.83645 1.84896 1.85629 1.87241 1.88579 1.89394 1.90064 1.91523 1.92702 1.93516 1.96078 1.96741 1.97259 1.99774 2.00376 2.00647 2.01535 2.03064 2.03179 2.03791 2.05580 2.06910 2.07804 2.09569 2.10491 2.12585 2.12770 2.14092 2.14755 2.15319 2.16318 2.16799 2.18134 2.18712 2.20044 2.21981 2.22482 2.24481 2.26152 2.26832 2.28431 2.30163 2.30828 2.33234 2.35342 2.35817 2.37542 2.39943 2.40411 2.41557 2.42036 2.43003 2.44541 2.46123 2.49117 2.49559 2.51828 2.56725 2.56923 2.58480 2.60782 2.62247 2.64287 2.66902 2.67996 2.69904 2.73599 2.75398 2.76013 2.77182 2.78604 2.79599 2.80445 2.80957 2.82305 2.82933 2.83255 2.83954 2.85206 2.86032 2.87108 2.87875 2.88916 2.89454 2.89907 2.90641 2.91593 2.92927 2.93236 2.93617 2.95496 2.96131 2.96419 2.97499 2.99061 3.00317 3.02037 3.02407 3.03120 3.03926 3.05243 3.05947 3.07002 3.08138 3.09032 3.10613 3.12290 3.15182 3.16624 3.17191 3.19013 3.19625 3.20834 3.21431 3.22739 3.23292 3.24056 3.24652 3.25696 3.26455 3.26847 3.27443 3.28030 3.29425 3.29949 3.30715 3.32713 3.33348 3.34218 3.35262 3.36469 3.37615 3.40683 3.41057 3.42813 3.42970 3.44022 3.44935 3.45671 3.48279 3.50651 3.51048 3.51868 3.52551 3.54420 3.54677 3.55716 3.57471 3.59132 3.60357 3.61975 3.64427 3.64744 3.66190 3.67513 3.69491 3.72816 3.73354 3.74381 3.75301 3.75942 3.77684 3.78258 3.78749 3.80712 3.82764 3.83542 3.84368 3.85761 3.86397 3.89663 3.90378 3.91773 3.92204 3.93449 3.96066 3.99130 4.02360 4.03865 4.05733 4.07451 4.08938 4.12045 4.13042 4.14577 4.16282 4.17306 4.17550 4.20342 4.21710 4.24316 4.26758 4.28848 4.28932 4.30209 4.30633 4.32217 4.32549 4.32866 4.34359 4.34873 4.35771 4.36529 4.36695 4.37686 4.39249 4.39884 4.40953 4.44078 4.45278 4.46491 4.48115 4.48855 4.50514 4.50756 4.51063 4.52475 4.52994 4.55091 4.56698 4.57685 4.59709 4.60692 4.62155 4.63635 4.65928 4.66840 4.68236 4.69558 4.70646 4.73538 4.76087 4.77392 4.78243 4.78406 4.81663 4.83642 4.89937 4.93133 4.94961 4.95296 5.00136 5.00942 5.02177 5.08152 5.13154 5.13734 5.17635 5.19508 5.20925 5.25491 5.26934 5.29400 5.33598 5.34854 5.40679 5.43132 5.44719 5.46531 5.48872 5.52315 5.57223 5.59189 5.61371 5.65658 5.68491 5.74375 5.77258 5.78397 5.78859 5.79521 5.81436 5.83036 5.84421 5.85763 5.86528 5.88259 5.90569 5.93924 5.94223 5.96355 5.98921 6.11213 6.18654 6.20448 6.36614 6.44863 6.60123 6.73415 6.80551 6.89598 7.07336 7.09951 7.13413 7.15385 7.18203 7.20514 7.23647 7.26364 7.27886 7.29555 7.29698 7.30595 7.31609 7.34457 7.36288 7.36985 7.38947 7.41583 7.42154 7.42976 7.43822 7.44731 7.45440 7.57078 7.58851 7.61993 7.62865 7.63980 7.64127 7.69949 7.72060 7.78013 7.79726 7.81186 7.85439 7.86269 7.87530 7.93649 7.95822 7.96873 7.98463 8.00277 8.04104 8.08330 8.10623 8.16602 8.21204 8.22755 8.27115 8.30367 8.30808 8.34358 8.45171 8.48337 8.49431 8.65696 8.69051 8.69727 8.90758 9.37114 10.06701 10.46348 10.66524 10.82859 11.21610 11.29170 14.43486 14.43505 14.47907 14.49953 14.52188 14.70373 14.82069 14.86714 15.09648 15.12444 23.95612 24.26967 24.39287 24.39817 24.48665 24.55534 24.93243 24.96891 25.15737 25.35883 25.39758 25.78268 26.09143 27.13289 28.34715 36.08001 50.26684 50.48173 216.08378 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 Cl O O N 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 -0.306159 -0.547621 -0.798655 -0.444892 -0.461859 0.189409 0.994496 -0.353197 -0.228658 -0.354733 0.692960 0.616778 0.014441 -0.509564 -0.458986 -0.231962 0.143307 0.151853 0.155767 0.147611 0.164509 0.154111 0.162804 0.144247 0.219346 0.187502 0.146052 0.142251 0.132481 0.136358 -0.00000 1.1925 2.7698 -1.9211 3.5755 -89.1428 -99.5653 -110.3535 0.2472 -6.8795 3.9490 10.5444 0.1219 -10.6663 0.2472 -6.8795 3.9490 14.6674 4.9602 -12.7759 -1.3949 27.2246 -14.8842 4.5390 -0.2692 -3.5308 3.6990 -4709.2471 -1101.9911 -456.4066 -28.5718 -46.5708 0.2270 7.7467 -18.9714 0.5002 -1017.8471 -956.4304 -281.9303 5.6740 -15.7252 39.5258 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ19 APULGAR 2024-10-07T00:00:00.000 0 Single Point clomazone CONF32 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1131.355425 RMSD=4.739e-09 Dipole=-0.5933248,1.2675707,0.141837 Quadrupole=8.9310805,-4.0079432,-4.9231373,-0.796904,-2.5881319,-5.4428369 PG=C01 [X(C12H14Cl1N1O2)] 0 2.9646918782 -1.4961929947 1.4828241669 0 -1.5427693511 0.9929973256 0.8215859667 0 -1.8446111622 -1.8048897978 -1.2130565853 0 -1.0043999422 -0.0277571957 -0.0192573512 0 -3.3240057759 -0.0242628807 -0.3417684349 0 -2.7894233977 1.3171650184 0.1757956156 0 -2.0044255209 -0.7661785225 -0.6043638952 0 -4.0700768707 -0.7974628147 0.7622374248 0 -4.161911766 0.0871393841 -1.6137475127 0 0.256513982 -0.5533767665 0.4407285459 0 1.4432065591 0.3291796913 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