Gaussian 16 GINC-PRIDE SGERVASONI NEW-compound opt 6-31G** ES64L-G16RevA.03 4-Dec-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 24 24 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 209.54619999999989 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;1;5;6;7;2;3;4;15;16;17;18;19;20;21;22;23;24/rA:24nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.076,.339,-.777;-1.986,-.595,1.345;2.923,2.013,.177;.81,2.316,-.351;.381,-.438,-.297;1.78,-2.085,.133;1.775,1.548,-.073;-.87,.242,-.64;-1.698,.59,.602;.541,-1.78,-.183;1.569,.164,-.044;-3.013,1.302,.283;2.426,-.877,.222;-.562,-2.739,-.398;-.689,1.082,-1.311;-1.426,-.466,-1.264;-1.119,1.245,1.265;-2.827,2.257,-.217;-3.578,1.488,1.201;3.476,-.826,.473;-1.303,-2.708,.402;-1.058,-2.588,-1.36;-.16,-3.759,-.412;-1.181,-.838,1.834; g16 /usr/local/g16/l1.exe "/home/sgervasoni/Work/ab-db/new_set/nitroimidazole/ornidazole_0/geom/Gau-3978264.inp" -scrdir="/home/sgervasoni/Work/ab-db/new_set/nitroimidazole/ornidazole_0/geom/" NProcShared=48 Mem=54Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** 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 1 2 2 3 4 5 5 5 6 6 7 8 8 8 9 9 10 11 12 12 13 14 14 14 12 9 24 7 7 8 10 11 10 13 11 9 15 16 12 17 14 13 18 19 20 21 22 23 1.7835 1.428 0.9727 1.2636 1.2643 1.4646 1.3563 1.3556 1.3145 1.3728 1.3995 1.5327 1.0902 1.0953 1.529 1.0972 1.4773 1.3744 1.0939 1.0939 1.0808 1.0909 1.0928 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 8 8 10 10 3 3 4 5 5 5 9 9 15 2 2 2 8 8 12 5 5 6 5 5 7 1 1 1 9 9 18 6 6 11 10 10 10 21 21 22 2 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 24 10 11 11 13 4 11 11 9 15 16 15 16 16 8 12 17 12 17 17 6 14 14 7 13 13 9 18 19 18 19 19 11 20 20 21 22 23 22 23 23 107.5754 125.4394 125.8781 108.6824 104.7708 120.8928 119.5737 119.5335 112.1524 111.1037 105.479 114.4234 109.522 103.3953 110.0082 108.7545 106.703 113.6573 109.884 107.5733 111.1597 122.8191 126.0211 124.3509 104.2536 131.3955 112.6532 107.5218 106.4237 110.8335 110.3839 108.8426 111.1335 120.9144 127.9521 112.4561 112.1655 109.3903 109.4712 106.5494 106.4815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 10 10 10 11 11 11 8 8 11 11 8 8 10 10 13 13 10 10 3 3 4 4 5 5 5 15 15 15 16 16 16 2 2 2 8 8 8 17 17 17 5 5 5 6 6 6 5 5 7 7 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 10 10 13 13 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 13 8 12 17 9 15 16 9 15 16 6 14 6 14 7 13 7 13 5 14 11 20 5 13 5 13 2 12 17 2 12 17 2 12 17 1 18 19 1 18 19 1 18 19 21 22 23 21 22 23 6 20 6 20 77.1157 -157.8111 -42.0393 90.1237 -140.408 -29.0282 -90.0283 39.4401 150.8198 179.8586 -0.0147 -0.0115 -179.8848 0.0824 -179.8958 179.9518 -0.0264 0.0441 179.9125 -0.0619 179.9788 -179.9429 0.029 -0.0459 179.9259 -57.7899 179.9964 59.4014 174.4873 52.2737 -68.3214 58.9588 -63.2549 176.15 -64.0154 175.4622 54.7954 58.889 -61.6334 177.6997 -179.2243 60.2533 -60.4136 -70.9393 52.9676 170.8822 109.2068 -126.8863 -8.9717 0.0549 -179.9893 -179.9211 0.0346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 24 1.00e+00 60 F Berny optimization. local minimum Step number 21 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00170 0.00352 0.00382 0.00487 0.01014 0.01611 0.01932 0.02057 0.02302 0.04198 0.04508 0.04992 0.05182 0.05279 0.05458 0.05728 0.05831 0.07197 0.07279 0.07686 0.09371 0.12756 0.14062 0.15352 0.15404 0.15939 0.16001 0.16060 0.16153 0.16520 0.17508 0.19720 0.22280 0.22854 0.23234 0.24443 0.24897 0.25360 0.25480 0.26768 0.29712 0.30877 0.32269 0.33986 0.34062 0.34331 0.34381 0.34427 0.34491 0.34675 0.34995 0.35092 0.35962 0.37591 0.38892 0.40397 0.45092 0.48669 0.50740 0.52816 0.52991 0.61089 0.64400 0.75837 0.78915 -2.72569998e-11 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.45417 2.68799 1.82571 2.34104 2.34954 2.77512 2.57800 2.63205 2.52947 2.55819 2.66414 2.90730 2.05723 2.05873 2.87560 2.07499 2.81835 2.61184 2.05937 2.05745 2.04075 2.06496 2.07076 2.06004 1.89284 2.19080 2.25357 1.83879 1.85152 2.15559 2.04399 2.08360 1.95492 1.89346 1.86987 1.92851 1.91541 1.90000 1.94408 1.90090 1.93396 1.95963 1.88919 1.83328 1.95593 2.16263 2.16456 2.19725 1.86235 2.22355 1.97656 1.85648 1.84833 1.94074 1.91794 1.92069 1.91618 2.15037 2.21661 1.93851 1.94486 1.89102 1.88614 1.91127 1.89139 1.53526 -2.57720 -0.56896 1.70304 -2.44680 -0.39823 -1.44702 0.68633 2.73490 3.13533 0.00546 0.00055 -3.12932 0.01750 -3.13263 -3.13124 0.00182 -0.00273 3.12713 0.00387 3.13795 -3.08734 0.06455 0.05823 -3.07307 -1.05318 3.09275 1.07714 3.11678 0.97952 -1.03609 1.02138 -1.11588 -3.13148 -1.08996 3.10394 0.97301 1.07157 -1.01772 3.13454 3.12077 1.03148 -1.09944 -0.93440 1.16958 -3.03432 2.22029 -1.95891 0.12037 -0.00358 -3.13731 3.12931 -0.00442 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -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 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00002 -0.00003 -0.00002 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 3.45417 2.68798 1.82571 2.34104 2.34954 2.77512 2.57800 2.63205 2.52947 2.55819 2.66414 2.90730 2.05723 2.05873 2.87560 2.07499 2.81835 2.61184 2.05937 2.05745 2.04075 2.06496 2.07076 2.06004 1.89284 2.19080 2.25358 1.83879 1.85152 2.15559 2.04399 2.08360 1.95492 1.89346 1.86987 1.92851 1.91541 1.90000 1.94408 1.90090 1.93396 1.95963 1.88919 1.83328 1.95593 2.16263 2.16456 2.19725 1.86235 2.22355 1.97656 1.85648 1.84833 1.94074 1.91794 1.92069 1.91618 2.15037 2.21661 1.93851 1.94486 1.89102 1.88615 1.91127 1.89139 1.53527 -2.57720 -0.56895 1.70305 -2.44678 -0.39821 -1.44702 0.68633 2.73490 3.13533 0.00544 0.00055 -3.12933 0.01750 -3.13262 -3.13125 0.00182 -0.00273 3.12713 0.00387 3.13795 -3.08736 0.06451 0.05821 -3.07310 -1.05318 3.09275 1.07715 3.11678 0.97952 -1.03608 1.02138 -1.11587 -3.13148 -1.08996 3.10394 0.97301 1.07156 -1.01773 3.13454 3.12077 1.03148 -1.09944 -0.93438 1.16960 -3.03430 2.22030 -1.95890 0.12038 -0.00358 -3.13731 3.12932 -0.00441 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000052 0.000009 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.335612e-11 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 1 2 2 3 4 5 5 5 6 6 7 8 8 8 9 9 10 11 12 12 13 14 14 14 12 9 24 7 7 8 10 11 10 13 11 9 15 16 12 17 14 13 18 19 20 21 22 23 1.8279 1.4224 0.9661 1.2388 1.2433 1.4685 1.3642 1.3928 1.3385 1.3537 1.4098 1.5385 1.0886 1.0894 1.5217 1.098 1.4914 1.3821 1.0898 1.0888 1.0799 1.0927 1.0958 1.0901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 8 8 10 10 3 3 4 5 5 5 9 9 15 2 2 2 8 8 12 5 5 6 5 5 7 1 1 1 9 9 18 6 6 11 10 10 10 21 21 22 2 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 24 10 11 11 13 4 11 11 9 15 16 15 16 16 8 12 17 12 17 17 6 14 14 7 13 13 9 18 19 18 19 19 11 20 20 21 22 23 22 23 23 108.4517 125.5236 129.1203 105.3548 106.0844 123.5061 117.1121 119.3814 112.0087 108.4872 107.1357 110.4957 109.7447 108.8621 111.3878 108.9133 110.8075 112.2786 108.2426 105.0391 112.0665 123.9098 124.0201 125.893 106.7049 127.4 113.2485 106.3683 105.9017 111.1964 109.8897 110.0472 109.7889 123.2074 127.0022 111.0684 111.4323 108.3477 108.0681 109.5075 108.3687 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 24 10 10 10 11 11 11 8 8 11 11 8 8 10 10 13 13 10 10 3 3 4 4 5 5 5 15 15 15 16 16 16 2 2 2 8 8 8 17 17 17 5 5 5 6 6 6 5 5 7 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 10 10 13 13 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 8 12 17 9 15 16 9 15 16 6 14 6 14 7 13 7 13 5 14 11 20 5 13 5 13 2 12 17 2 12 17 2 12 17 1 18 19 1 18 19 1 18 19 21 22 23 21 22 23 6 20 6 87.9641 -147.6628 -32.5988 97.5768 -140.1911 -22.8166 -82.9084 39.3237 156.6982 179.6414 0.3127 0.0317 -179.297 1.0027 -179.4863 -179.4068 0.1042 -0.1567 179.1711 0.2215 179.7915 -176.8914 3.6982 3.3365 -176.0739 -60.3428 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5.664585 4.103494 4.804271 2.106237 4.278065 5.954442 3.888348 1.090126 5.000384 3.693916 5.458622 6.630034 6.602344 4.726908 1.782694 1.772580 0.000000 4.097375 0.966123 5.250697 4.251930 2.863251 3.949359 4.266960 2.835389 1.956164 3.156196 3.589456 3.174326 4.161209 3.460008 3.769108 3.265915 2.189861 4.031695 3.304862 5.025507 2.805369 4.248290 4.114720 0.000000 0.9447721 0.3966043 0.3050166 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 8 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.009703010 -0.007176663 -0.009134507 0.000508180 -0.002233026 0.003442193 -0.022691686 -0.021361217 -0.004470237 0.019141229 -0.015513045 0.007665647 -0.041381515 0.015015195 -0.011534073 0.026073790 0.012538297 0.005940195 0.011848883 0.040387440 0.000003526 -0.014634714 -0.011634356 -0.018805105 0.002282834 -0.001479920 0.007511743 -0.013952482 0.005922252 -0.004073298 0.014432078 -0.003213285 0.004433497 0.009872146 0.008043025 0.009071551 0.022969182 -0.017219325 0.006405391 -0.000447858 -0.020289659 -0.002416033 0.003240024 0.000841131 0.008499663 -0.002378863 -0.000426854 0.006064971 -0.000564461 0.007072505 -0.005181083 0.000595397 -0.002326633 0.000504368 0.003327527 -0.001123878 -0.001181744 -0.000304001 0.002047173 -0.000278133 -0.002238559 0.004020269 -0.002100343 -0.002206854 0.002059930 0.000907381 0.002574267 0.003750554 0.000052378 -0.006361533 0.002300090 -0.001327947 0.041381515 0.011623708 5 -1122.81560914 PT20456.900S Thu Dec 4 14:50:18 2025 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 Cl O O O N N N C C C C C C C H H H H H H H H H H -0.102920 -0.554087 -0.435841 -0.438582 -0.497518 -0.508504 0.284423 -0.054467 0.149213 0.479627 0.546357 -0.293894 0.055442 -0.389611 0.168931 0.142176 0.137546 0.182545 0.182076 0.143301 0.161361 0.155678 0.145079 0.341669 -0.00000 -14.42488 -14.34036 -10.27835 -10.27696 -10.26466 -10.25351 -10.24400 -10.23921 -10.19917 -9.45909 -7.22283 -7.21343 -7.21320 -1.22924 -1.05534 -1.04967 -1.03743 -0.91452 -0.85989 -0.83844 -0.77841 -0.76080 -0.71188 -0.67940 -0.61720 -0.61274 -0.57787 -0.56081 -0.54856 -0.53809 -0.51785 -0.50480 -0.49186 -0.47244 -0.45263 -0.42997 -0.42915 -0.42223 -0.41911 -0.40698 -0.40298 -0.39926 -0.35096 -0.32509 -0.31688 -0.31382 -0.31108 -0.30348 -0.30229 -0.29271 -0.28307 -0.25589 -0.09350 0.01219 0.01719 0.05665 0.06652 0.09960 0.10532 0.11734 0.13613 0.14103 0.15542 0.16641 0.16723 0.17540 0.17866 0.19245 0.19834 0.21753 0.22750 0.23381 0.24740 0.24814 0.28227 0.30574 0.36207 0.38049 0.39308 0.42640 0.44050 0.45770 0.47317 0.48915 0.49994 0.50725 0.52263 0.52732 0.53953 0.54538 0.55894 0.56790 0.56978 0.60178 0.61760 0.62399 0.63850 0.64421 0.65660 0.67021 0.69016 0.69898 0.73152 0.75100 0.76258 0.77303 0.78320 0.78464 0.80474 0.81410 0.81975 0.83488 0.84448 0.84728 0.85496 0.86972 0.87996 0.88641 0.89411 0.90490 0.91655 0.92406 0.94466 0.95622 0.96884 0.97856 0.98493 0.99787 1.00892 1.02366 1.03791 1.06296 1.07801 1.11136 1.12953 1.15853 1.16931 1.19572 1.22573 1.25436 1.25641 1.27525 1.28336 1.31221 1.32929 1.34014 1.38649 1.39947 1.42317 1.42620 1.45540 1.51813 1.52336 1.53796 1.57529 1.59873 1.62432 1.63794 1.65423 1.67695 1.69444 1.73674 1.74771 1.75480 1.76937 1.79826 1.80710 1.83156 1.83967 1.86549 1.87995 1.89312 1.89472 1.91889 1.93634 1.94966 1.98061 1.99845 2.02606 2.04037 2.05163 2.06009 2.06705 2.08150 2.09939 2.10095 2.11168 2.11987 2.12889 2.16651 2.18210 2.20845 2.22957 2.24397 2.26384 2.26844 2.30427 2.31534 2.35303 2.37044 2.40757 2.41224 2.44895 2.45602 2.48519 2.50639 2.52046 2.54724 2.56512 2.57017 2.59510 2.61495 2.64065 2.65168 2.65869 2.67505 2.68431 2.68882 2.70341 2.74534 2.76204 2.79530 2.83225 2.83630 2.86351 2.88043 2.89212 2.90645 2.92288 2.96351 2.98480 3.04307 3.09900 3.14920 3.23362 3.25419 3.30010 3.33652 3.40031 3.42093 3.42712 3.43527 3.45665 3.52149 3.53442 3.71529 3.92278 3.92390 4.02856 4.09306 4.20309 4.21644 4.27190 4.31920 4.38962 4.51006 4.55972 4.62568 4.72962 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 Cl O O O N N N C C C C C C C H H H H H H H H H H -0.126869 -0.548965 -0.438410 -0.448953 -0.500725 -0.516054 0.333455 -0.050566 0.145374 0.477571 0.495972 -0.283670 0.077513 -0.394820 0.160428 0.153214 0.144651 0.182855 0.183346 0.145993 0.157129 0.157652 0.149648 0.344232 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7790 -1.0167 0.5320 2.1169 -108.4597 -94.4600 -82.1099 -7.2303 -1.5464 2.5362 -13.4499 0.5499 12.9000 -7.2303 -1.5464 2.5362 156.3950 -12.4760 17.2810 -11.0754 2.9975 9.8647 36.3327 1.6317 -0.6847 -9.5776 -3245.9603 -1255.3611 -245.5008 -26.9583 -81.6438 45.1097 -18.8568 -56.1635 -30.8544 -743.7198 -539.5709 -236.4627 9.9994 -22.2825 20.5468 0 -1122.8156091 6.256E-9 2.325E-6 -9.9996522,0.4088377,9.5908145,-5.3755621,-1.1497187,1.8855918 C01 [X(C7H10Cl1N3O3)] -0.6998966 -0.3999987 0.2092875 -0.000000418 0.000002563 0.000004045 0.000002020 0.000003281 0.000001522 0.000001715 -0.000002539 -0.000005502 0.000002059 -0.000000686 -0.000003824 -0.000000969 -0.000000939 0.000000676 -0.000000728 -0.000002158 -0.000000892 0.000002570 -0.000002989 -0.000005567 -0.000000975 -0.000000029 -0.000000517 0.000000809 0.000000696 0.000002315 -0.000002239 -0.000000972 -0.000000716 0.000000071 -0.000001120 -0.000002285 0.000002159 0.000002778 0.000001876 -0.000000300 -0.000002449 -0.000003157 -0.000003149 -0.000000369 0.000002632 -0.000000428 -0.000000866 -0.000000744 -0.000001702 -0.000000288 0.000001759 0.000002966 0.000001833 -0.000000931 0.000001754 0.000001843 0.000000756 0.000002994 0.000003985 0.000002000 -0.000000226 -0.000003295 -0.000004212 -0.000002069 0.000000887 0.000003499 -0.000004257 -0.000001282 0.000002933 -0.000003530 -0.000000646 0.000002935 0.000001874 0.000002762 0.000001397 209.54619999999989 AuxInfo=1/0/N:8;9;10;11;12;13;14;1;5;6;7;2;3;4;15;16;17;18;19;20;21;22;23;24/rA:24nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.2045,.2989,-.6394;-2.0062,-.4883,1.4586;2.9743,1.8893,.2209;.8651,2.3338,-.1463;.3265,-.4464,-.3244;1.8252,-2.0696,.0552;1.8056,1.5359,.0115;-.9588,.1863,-.6471;-1.7204,.6219,.6166;.5527,-1.7898,-.2519;1.553,.1499,-.0413;-3.0215,1.3392,.2876;2.4511,-.8762,.1841;-.4923,-2.8241,-.5014;-.7698,1.0425,-1.2924;-1.5479,-.5464,-1.1976;-1.1107,1.3661,1.1459;-2.8408,2.2209,-.3268;-3.5307,1.6231,1.2071;3.4972,-.781,.4345;-1.3733,-2.6507,.1213;-.812,-2.8257,-1.5495;-.0696,-3.8019,-.2697;-1.2573,-.621,2.0545; Gaussian 16 GINC-PRIDE SGERVASONI NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(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 0 209.54619999999989 AuxInfo=1/0/N:8;9;10;11;12;13;14;1;5;6;7;2;3;4;15;16;17;18;19;20;21;22;23;24/rA:24nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.2044,.2989,-.6394;-2.0062,-.4883,1.4586;2.9743,1.8893,.2209;.8651,2.3338,-.1463;.3265,-.4464,-.3244;1.8252,-2.0696,.0552;1.8056,1.5359,.0115;-.9588,.1863,-.6471;-1.7204,.6219,.6166;.5527,-1.7898,-.2519;1.553,.1499,-.0413;-3.0215,1.3392,.2876;2.4511,-.8762,.1841;-.4923,-2.8241,-.5014;-.7698,1.0425,-1.2924;-1.5479,-.5464,-1.1976;-1.1107,1.3661,1.1459;-2.8408,2.2209,-.3268;-3.5307,1.6231,1.2071;3.4972,-.781,.4345;-1.3733,-2.6507,.1213;-.812,-2.8257,-1.5495;-.0696,-3.8019,-.2697;-1.2573,-.621,2.0545; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 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 1 2 2 3 4 5 5 5 6 6 7 8 8 8 9 9 10 11 12 12 13 14 14 14 12 9 24 7 7 8 10 11 10 13 11 9 15 16 12 17 14 13 18 19 20 21 22 23 1.8279 1.4224 0.9661 1.2388 1.2433 1.4685 1.3642 1.3928 1.3385 1.3537 1.4098 1.5385 1.0886 1.0894 1.5217 1.098 1.4914 1.3821 1.0898 1.0888 1.0799 1.0927 1.0958 1.0901 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 8 8 10 10 3 3 4 5 5 5 9 9 15 2 2 2 8 8 12 5 5 6 5 5 7 1 1 1 9 9 18 6 6 11 10 10 10 21 21 22 2 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 24 10 11 11 13 4 11 11 9 15 16 15 16 16 8 12 17 12 17 17 6 14 14 7 13 13 9 18 19 18 19 19 11 20 20 21 22 23 22 23 23 108.4517 125.5236 129.1203 105.3548 106.0844 123.5061 117.1121 119.3814 112.0087 108.4872 107.1357 110.4957 109.7447 108.8621 111.3878 108.9133 110.8075 112.2786 108.2426 105.0391 112.0665 123.9098 124.0201 125.893 106.7049 127.4 113.2485 106.3683 105.9017 111.1964 109.8897 110.0472 109.7889 123.2074 127.0022 111.0684 111.4323 108.3477 108.0681 109.5075 108.3687 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 24 24 24 10 10 10 11 11 11 8 8 11 11 8 8 10 10 13 13 10 10 3 3 4 4 5 5 5 15 15 15 16 16 16 2 2 2 8 8 8 17 17 17 5 5 5 6 6 6 5 5 7 7 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 10 10 13 13 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 13 8 12 17 9 15 16 9 15 16 6 14 6 14 7 13 7 13 5 14 11 20 5 13 5 13 2 12 17 2 12 17 2 12 17 1 18 19 1 18 19 1 18 19 21 22 23 21 22 23 6 20 6 20 87.9641 -147.6628 -32.5988 97.5768 -140.1911 -22.8166 -82.9084 39.3237 156.6982 179.6414 0.3127 0.0317 -179.297 1.0027 -179.4863 -179.4068 0.1042 -0.1567 179.1711 0.2215 179.7915 -176.8914 3.6982 3.3365 -176.0739 -60.3428 177.2014 61.7156 178.5782 56.1224 -59.3635 58.5209 -63.935 -179.4208 -62.45 177.8425 55.7496 61.3962 -58.3113 179.5957 178.8071 59.0996 -62.9933 -53.5371 67.012 -173.8537 127.2135 -112.2373 6.8969 -0.205 -179.7545 179.2963 -0.2532 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00125 0.00165 0.00291 0.00435 0.00483 0.00664 0.00987 0.01478 0.01924 0.02363 0.04113 0.04297 0.04383 0.04457 0.05113 0.05549 0.05709 0.05735 0.05849 0.06168 0.06628 0.08264 0.10803 0.11860 0.12057 0.12334 0.12528 0.13237 0.13594 0.14876 0.16109 0.16993 0.17848 0.19108 0.19379 0.20418 0.20829 0.21654 0.23093 0.23663 0.24588 0.27324 0.28025 0.30347 0.31698 0.32659 0.33172 0.33681 0.34031 0.34732 0.35102 0.35343 0.35433 0.35491 0.35759 0.37499 0.38348 0.38732 0.41368 0.44292 0.46130 0.52607 0.52850 0.54996 0.56958 0.73007 Angle between quadratic step and forces= 70.27 degrees. 1 2 0.00001631 0.00000000 0.00000000 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 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 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 3.45417 2.68799 1.82571 2.34104 2.34954 2.77512 2.57800 2.63205 2.52947 2.55819 2.66414 2.90730 2.05723 2.05873 2.87560 2.07499 2.81835 2.61184 2.05937 2.05745 2.04075 2.06496 2.07076 2.06004 1.89284 2.19080 2.25357 1.83879 1.85152 2.15559 2.04399 2.08360 1.95492 1.89346 1.86987 1.92851 1.91541 1.90000 1.94408 1.90090 1.93396 1.95963 1.88919 1.83328 1.95593 2.16263 2.16456 2.19725 1.86235 2.22355 1.97656 1.85648 1.84833 1.94074 1.91794 1.92069 1.91618 2.15037 2.21661 1.93851 1.94486 1.89102 1.88614 1.91127 1.89139 1.53526 -2.57720 -0.56896 1.70304 -2.44680 -0.39823 -1.44702 0.68633 2.73490 3.13533 0.00546 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0.00001 -0.00000 0.00000 -0.00004 -0.00006 -0.00004 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00005 0.00005 0.00005 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00004 -0.00006 -0.00004 -0.00005 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00002 0.00001 3.45418 2.68798 1.82571 2.34104 2.34954 2.77512 2.57800 2.63205 2.52947 2.55818 2.66414 2.90730 2.05723 2.05873 2.87560 2.07499 2.81835 2.61184 2.05937 2.05745 2.04075 2.06496 2.07076 2.06004 1.89284 2.19080 2.25358 1.83879 1.85152 2.15559 2.04399 2.08360 1.95492 1.89346 1.86987 1.92851 1.91541 1.90000 1.94408 1.90090 1.93396 1.95963 1.88919 1.83328 1.95593 2.16264 2.16456 2.19725 1.86235 2.22355 1.97656 1.85648 1.84833 1.94074 1.91794 1.92069 1.91618 2.15037 2.21661 1.93851 1.94486 1.89102 1.88615 1.91127 1.89139 1.53531 -2.57715 -0.56890 1.70306 -2.44678 -0.39820 -1.44702 0.68634 2.73491 3.13532 0.00543 0.00055 -3.12934 0.01750 -3.13262 -3.13125 0.00182 -0.00273 3.12714 0.00387 3.13795 -3.08738 0.06449 0.05820 -3.07312 -1.05318 3.09274 1.07714 3.11678 0.97952 -1.03609 1.02138 -1.11588 -3.13149 -1.08995 3.10394 0.97302 1.07157 -1.01772 3.13454 3.12077 1.03148 -1.09944 -0.93439 1.16959 -3.03431 2.22029 -1.95892 0.12037 -0.00358 -3.13731 3.12933 -0.00440 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000106 0.000016 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -6.745527e-11 6-31G(d,p) (6D, 7F) 24 24 24 1.00e+00 60 F 0.000000 3.139068 0.000000 7.402979 5.655973 0.000000 5.484970 4.334128 2.186564 0.000000 4.602660 2.936424 3.572571 2.837465 0.000000 6.515235 4.375988 4.125592 4.511334 2.241608 0.000000 6.170425 4.552023 1.238823 1.243325 2.495978 3.605852 0.000000 3.247584 2.446690 4.373013 2.861740 1.468530 3.651417 3.145984 0.000000 2.802229 1.422421 4.878830 3.193369 2.493357 4.486710 3.692402 1.538478 0.000000 5.209921 3.341787 4.429753 4.136721 1.364217 1.338537 3.563591 2.519080 3.426026 0.000000 5.790335 3.914672 2.261439 2.292023 1.392818 2.238248 1.409804 2.584107 3.372034 2.192558 0.000000 1.827870 2.396256 6.021332 4.035255 3.843459 5.929925 4.838911 2.541173 1.521700 4.780849 4.737954 0.000000 6.808429 4.652087 2.814747 3.595593 2.226408 1.353733 2.502958 3.667030 4.453376 2.151355 1.382125 5.904867 0.000000 4.853057 3.404338 5.895352 5.345372 2.521019 2.499954 4.955142 3.049828 3.825383 1.491407 3.638691 4.934853 3.595523 0.000000 3.574381 3.382319 4.126204 2.377839 2.087005 4.270211 2.928513 1.088640 2.173684 3.294425 2.785183 2.766687 4.029283 3.956414 0.000000 2.843076 2.696125 5.328727 3.901745 2.070314 3.907384 4.128437 1.089433 2.164771 2.617887 3.381982 2.816504 4.243815 2.605254 1.771679 0.000000 3.727937 2.082933 4.221005 2.551538 2.740966 4.649032 3.133746 2.151801 1.098036 3.831530 3.159734 2.094844 4.317358 4.544721 2.483235 3.056323 0.000000 2.377273 3.350321 5.850299 3.712092 4.140865 6.350280 4.708777 2.790034 2.168490 5.254278 4.865813 1.089772 6.152830 5.567639 2.571034 3.176108 2.427558 0.000000 2.370026 2.616401 6.584747 4.654086 4.637538 6.606693 5.469256 3.480993 2.151337 5.518217 5.438073 1.088755 6.563136 5.650551 3.769268 3.797463 2.434362 1.785060 0.000000 7.850809 5.605531 2.729353 4.119129 3.277374 2.144791 2.899813 4.686365 5.406019 3.187276 2.207512 6.856418 1.079920 4.578931 4.951233 5.307792 5.133196 7.054240 7.467847 0.000000 4.158571 2.620030 6.286691 5.470565 2.819045 3.251498 5.257825 2.968255 3.328003 2.142441 4.053761 4.320097 4.216456 1.092730 4.000245 2.489623 4.153714 5.107520 4.908992 5.226449 0.000000 4.701080 3.992300 6.300856 5.603731 2.908281 3.178229 5.320890 3.147653 4.171756 2.149281 4.089266 5.059988 4.177696 1.095800 3.876894 2.420900 4.992601 5.574887 5.897650 5.165850 1.771324 0.000000 5.835239 4.209200 6.472636 6.207699 3.379247 2.587742 5.664585 4.103494 4.804271 2.106237 4.278065 5.954442 3.888348 1.090126 5.000384 3.693916 5.458622 6.630034 6.602344 4.726908 1.782694 1.772580 0.000000 4.097375 0.966123 5.250697 4.251930 2.863251 3.949359 4.266960 2.835389 1.956164 3.156196 3.589456 3.174326 4.161209 3.460008 3.769108 3.265915 2.189861 4.031695 3.304862 5.025507 2.805369 4.248290 4.114720 0.000000 0.9447721 0.3966043 0.3050166 1 -1122.81560914 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=664256248. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.57D-14 1.33D-09 XBig12= 2.03D+02 1.13D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.57D-14 1.33D-09 XBig12= 7.74D+01 4.03D+00. 72 vectors produced by pass 2 Test12= 1.57D-14 1.33D-09 XBig12= 4.60D-01 1.03D-01. 72 vectors produced by pass 3 Test12= 1.57D-14 1.33D-09 XBig12= 2.23D-03 6.95D-03. 72 vectors produced by pass 4 Test12= 1.57D-14 1.33D-09 XBig12= 5.48D-06 2.51D-04. 51 vectors produced by pass 5 Test12= 1.57D-14 1.33D-09 XBig12= 6.23D-09 8.12D-06. 15 vectors produced by pass 6 Test12= 1.57D-14 1.33D-09 XBig12= 5.88D-12 2.77D-07. 3 vectors produced by pass 7 Test12= 1.57D-14 1.33D-09 XBig12= 5.08D-15 8.47D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 429 with 75 vectors. Isotropic polarizability for W= 0.000000 149.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT3766.100S Thu Dec 4 14:52:21 2025 -14.42488 -14.34036 -10.27835 -10.27696 -10.26466 -10.25351 -10.24400 -10.23921 -10.19917 -9.45909 -7.22283 -7.21343 -7.21320 -1.22924 -1.05534 -1.04967 -1.03743 -0.91452 -0.85989 -0.83844 -0.77841 -0.76080 -0.71188 -0.67940 -0.61720 -0.61274 -0.57787 -0.56081 -0.54856 -0.53809 -0.51785 -0.50480 -0.49186 -0.47244 -0.45263 -0.42997 -0.42915 -0.42223 -0.41911 -0.40698 -0.40298 -0.39926 -0.35096 -0.32509 -0.31688 -0.31382 -0.31108 -0.30348 -0.30229 -0.29271 -0.28307 -0.25589 -0.09350 0.01219 0.01719 0.05665 0.06652 0.09960 0.10532 0.11734 0.13613 0.14103 0.15542 0.16641 0.16723 0.17540 0.17866 0.19245 0.19834 0.21753 0.22750 0.23381 0.24740 0.24814 0.28227 0.30574 0.36207 0.38049 0.39308 0.42640 0.44050 0.45770 0.47317 0.48915 0.49994 0.50725 0.52263 0.52732 0.53953 0.54538 0.55894 0.56790 0.56978 0.60178 0.61760 0.62399 0.63850 0.64421 0.65660 0.67021 0.69016 0.69898 0.73152 0.75100 0.76258 0.77303 0.78320 0.78464 0.80474 0.81410 0.81975 0.83488 0.84448 0.84728 0.85496 0.86972 0.87996 0.88641 0.89411 0.90490 0.91655 0.92406 0.94466 0.95622 0.96884 0.97856 0.98493 0.99787 1.00892 1.02366 1.03791 1.06296 1.07801 1.11136 1.12953 1.15853 1.16931 1.19572 1.22573 1.25436 1.25641 1.27525 1.28336 1.31221 1.32929 1.34014 1.38649 1.39947 1.42317 1.42620 1.45540 1.51813 1.52336 1.53796 1.57529 1.59873 1.62432 1.63794 1.65423 1.67695 1.69444 1.73674 1.74771 1.75480 1.76937 1.79826 1.80710 1.83156 1.83967 1.86549 1.87995 1.89312 1.89472 1.91889 1.93634 1.94966 1.98061 1.99845 2.02606 2.04037 2.05163 2.06009 2.06705 2.08150 2.09939 2.10095 2.11168 2.11987 2.12889 2.16651 2.18210 2.20845 2.22957 2.24397 2.26384 2.26844 2.30427 2.31534 2.35303 2.37044 2.40757 2.41224 2.44895 2.45602 2.48519 2.50639 2.52046 2.54724 2.56512 2.57017 2.59510 2.61495 2.64065 2.65168 2.65869 2.67505 2.68431 2.68882 2.70341 2.74534 2.76204 2.79530 2.83225 2.83630 2.86351 2.88043 2.89212 2.90645 2.92288 2.96351 2.98480 3.04307 3.09900 3.14920 3.23362 3.25419 3.30010 3.33652 3.40031 3.42093 3.42712 3.43527 3.45665 3.52149 3.53442 3.71529 3.92278 3.92390 4.02856 4.09306 4.20309 4.21644 4.27190 4.31920 4.38962 4.51006 4.55972 4.62568 4.72962 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 Cl O O O N N N C C C C C C C H H H H H H H H H H -0.126869 -0.548965 -0.438411 -0.448953 -0.500724 -0.516054 0.333455 -0.050567 0.145374 0.477571 0.495972 -0.283670 0.077513 -0.394820 0.160428 0.153214 0.144651 0.182855 0.183346 0.145993 0.157129 0.157652 0.149648 0.344232 -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 Cl O O O N N N C C C C C C C -0.126869 -0.204733 -0.438411 -0.448953 -0.500724 -0.516054 0.333455 0.263076 0.290025 0.477571 0.495972 0.082531 0.223506 0.069609 0.00000 171.879 11.284 183.110 20.211 5.832 92.413 208.178 8.445 233.608 26.929 3.983 110.904 -11.6229 -10.5205 -5.8655 -0.0022 -0.0014 0.0010 32.1619 51.8776 82.9409 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.0815 51.8473 82.9248 86.3503 110.4635 134.7753 161.1733 168.2060 223.5431 225.5823 263.4347 292.7556 315.0490 347.9571 394.1202 431.1916 482.3650 544.6626 584.4612 609.9981 663.0434 690.7720 709.0855 751.1024 796.8779 832.2826 862.3728 892.5109 899.2601 943.0014 992.0644 1025.5018 1066.8550 1079.7119 1129.7454 1186.5185 1215.5656 1224.6647 1239.3285 1262.8947 1301.9810 1330.3028 1342.0056 1382.5794 1403.1646 1406.6553 1424.0105 1436.9389 1465.9027 1474.4648 1481.8869 1484.2223 1507.7659 1511.2933 1551.2257 1578.9106 3048.9697 3055.7430 3121.6304 3124.1129 3126.5343 3170.8180 3184.6249 3192.0892 3281.3148 3829.6906 7.4957 9.1473 5.5835 7.6363 6.6207 5.0337 1.0524 5.7518 1.2524 3.6009 6.3700 4.0836 3.6978 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