Gaussian 16 GINC-PRIDE SGERVASONI NEW-compound opt 6-31G** ES64L-G16RevA.03 4-Dec-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 22 22 (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 192.08859999999993 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;5;6;7;8;1;2;3;4;15;16;17;18;19;20;21;22/rA:22nO0O0O0O0N0N0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-2.51,-.397,0;4.219,-.943,-.003;3.712,1.197,-.002;-4.13,1.239,-.001;.997,.591,.002;-.013,-1.387,.002;3.359,-.017,-.001;-4.676,-.995,-.002;-.174,-.094,.002;1.997,-.34,.001;-1.494,.613,.002;1.159,2.028,0;1.35,-1.553,.001;-3.796,.059,-.001;-1.596,1.226,.903;-1.595,1.227,-.9;.187,2.525,.001;1.693,2.326,.906;1.69,2.324,-.908;1.789,-2.54,.001;-4.351,-1.956,-.003;-5.68,-.845,-.003; g16 /usr/local/g16/l1.exe "/home/sgervasoni/Work/ab-db/new_set/nitroimidazole/ronidazole_0/geom/Gau-3992193.inp" -scrdir="/home/sgervasoni/Work/ab-db/new_set/nitroimidazole/ronidazole_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 1 1 2 3 4 5 5 5 6 6 7 8 8 8 9 10 11 11 12 12 12 13 11 14 7 7 14 9 10 12 9 13 10 14 21 22 11 13 15 16 17 18 19 20 1.4326 1.3645 1.2638 1.2643 1.2264 1.3566 1.3663 1.4461 1.303 1.3731 1.3998 1.3731 1.0145 1.0151 1.4974 1.3748 1.0945 1.0958 1.0917 1.0931 1.0927 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 9 9 10 9 2 2 3 14 14 21 5 5 6 5 5 7 1 1 1 9 9 15 5 5 5 17 17 18 6 6 10 1 1 4 1 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 10 12 12 13 3 10 10 21 22 22 6 11 11 7 13 13 9 15 16 15 16 16 17 18 19 18 19 19 10 20 20 4 8 8 115.6458 106.7201 126.7584 126.5213 104.0416 120.9031 119.5424 119.5544 121.456 121.3617 117.1822 113.2286 121.4999 125.2715 123.7052 104.8786 131.4162 106.9959 109.2632 109.1785 110.2784 110.2307 110.8055 110.6492 108.9348 108.9513 108.065 108.0655 112.1786 111.1311 120.9225 127.9464 125.3281 110.3351 124.3368 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 11 11 10 10 12 12 9 9 12 12 9 9 9 10 10 10 13 13 9 9 2 2 3 3 21 21 22 22 5 5 5 6 6 6 5 5 7 7 1 1 1 1 1 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 9 9 9 9 9 9 10 10 10 10 11 11 11 14 14 9 9 9 9 10 10 10 10 12 12 12 12 12 12 9 9 13 13 10 10 10 10 14 14 14 14 11 11 11 11 11 11 13 13 13 13 9 15 16 4 8 6 11 6 11 7 13 7 13 17 18 19 17 18 19 5 11 10 20 5 13 5 13 1 4 1 4 1 15 16 1 15 16 6 20 6 20 -179.9674 60.6446 -60.6825 0.0388 -179.9604 0.0438 -179.9562 179.9011 -0.0989 179.917 -0.0237 0.0592 -179.8815 0.1451 118.8061 -118.5266 179.9751 -61.3639 61.3034 -0.043 179.957 0.0266 179.9854 -179.938 -0.0144 -0.0015 179.9221 -0.07 179.9308 -179.9887 0.0122 179.9164 -61.3524 61.3129 -0.0836 118.6476 -118.6871 -0.0013 -179.9566 -179.9356 0.1092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 22 1.00e+00 60 F Berny optimization. local minimum Step number 65 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00065 0.00096 0.00324 0.00418 0.00764 0.01342 0.01729 0.01985 0.02059 0.02294 0.03660 0.05005 0.06474 0.06644 0.06742 0.07615 0.07693 0.10729 0.11211 0.11600 0.13681 0.14836 0.15136 0.15944 0.16134 0.16702 0.19571 0.21627 0.22977 0.24397 0.25038 0.26077 0.26602 0.26967 0.28151 0.29702 0.32572 0.33483 0.33845 0.34201 0.34307 0.34644 0.35716 0.36111 0.36372 0.39174 0.41463 0.43997 0.45081 0.45254 0.46219 0.48376 0.49691 0.53565 0.57466 0.60153 0.76169 0.79563 0.87647 -3.50406540e-12 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.69280 2.57966 2.34084 2.34357 2.30742 2.56963 2.62509 2.77300 2.52121 2.56092 2.66839 2.55959 1.90569 1.90412 2.83975 2.61012 2.07160 2.07048 2.05555 2.05819 2.05862 2.04041 2.00037 1.83282 2.21199 2.23836 1.84407 2.16244 2.04186 2.07888 2.09429 2.05046 2.06456 1.96727 2.13252 2.18337 2.18523 1.86582 2.23213 1.87902 1.91975 1.92203 1.93465 1.93654 1.87232 1.89513 1.91965 1.91971 1.91221 1.91123 1.90586 1.91480 2.14825 2.22013 2.15981 1.92307 2.19993 -3.00964 1.16375 -0.89621 0.01201 -3.10167 -0.00009 -3.13467 3.13524 0.00066 3.14064 -0.00032 0.00544 -3.13552 0.01197 2.10425 -2.07915 -3.13733 -1.04505 1.05474 0.00046 3.13480 -0.00065 3.14054 -3.14155 -0.00073 -0.00036 3.14047 -0.22374 2.94655 -2.95528 0.21502 -3.07877 -0.97836 1.10009 0.07072 2.17114 -2.03360 0.00061 -3.14056 -3.14033 0.00169 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 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 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 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 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 2.69280 2.57966 2.34084 2.34357 2.30742 2.56963 2.62509 2.77300 2.52121 2.56092 2.66839 2.55959 1.90569 1.90412 2.83975 2.61012 2.07160 2.07048 2.05555 2.05819 2.05862 2.04041 2.00037 1.83282 2.21199 2.23836 1.84407 2.16244 2.04186 2.07888 2.09429 2.05046 2.06456 1.96727 2.13252 2.18337 2.18523 1.86582 2.23213 1.87902 1.91975 1.92203 1.93465 1.93654 1.87232 1.89513 1.91965 1.91971 1.91221 1.91123 1.90586 1.91480 2.14825 2.22013 2.15981 1.92307 2.19993 -3.00962 1.16378 -0.89619 0.01201 -3.10167 -0.00008 -3.13467 3.13524 0.00065 3.14064 -0.00032 0.00545 -3.13551 0.01196 2.10424 -2.07916 -3.13734 -1.04506 1.05473 0.00046 3.13480 -0.00065 3.14054 -3.14156 -0.00073 -0.00036 3.14047 -0.22375 2.94655 -2.95528 0.21502 -3.07876 -0.97835 1.10010 0.07073 2.17114 -2.03359 0.00061 -3.14056 -3.14033 0.00169 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000057 0.000010 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.108249e-12 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 1 1 2 3 4 5 5 5 6 6 7 8 8 8 9 10 11 11 12 12 12 13 11 14 7 7 14 9 10 12 9 13 10 14 21 22 11 13 15 16 17 18 19 20 1.425 1.3651 1.2387 1.2402 1.221 1.3598 1.3891 1.4674 1.3342 1.3552 1.4121 1.3545 1.0084 1.0076 1.5027 1.3812 1.0962 1.0957 1.0877 1.0891 1.0894 1.0797 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 9 9 10 9 2 2 3 14 14 21 5 5 6 5 5 7 1 1 1 9 9 15 5 5 5 17 17 18 6 6 10 1 1 4 1 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 10 12 12 13 3 10 10 21 22 22 6 11 11 7 13 13 9 15 16 15 16 16 17 18 19 18 19 19 10 20 20 4 8 8 114.6125 105.0127 126.7377 128.2484 105.6574 123.8989 116.9902 119.1109 119.9939 117.4829 118.2907 112.7161 122.1845 125.098 125.2044 106.9039 127.8917 107.6601 109.9935 110.1243 110.8475 110.9553 107.2759 108.5832 109.988 109.991 109.5614 109.5056 109.1976 109.7098 123.0859 127.2043 123.7479 110.1837 126.0468 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 11 11 10 10 12 12 9 9 12 12 9 9 9 10 10 10 13 13 9 9 2 2 3 3 21 21 22 22 5 5 5 6 6 6 5 5 7 1 1 1 1 1 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 9 9 9 9 9 9 10 10 10 11 11 11 14 14 9 9 9 9 10 10 10 10 12 12 12 12 12 12 9 9 13 13 10 10 10 10 14 14 14 14 11 11 11 11 11 11 13 13 13 9 15 16 4 8 6 11 6 11 7 13 7 13 17 18 19 17 18 19 5 11 10 20 5 13 5 13 1 4 1 4 1 15 16 1 15 16 6 20 6 -172.4397 66.6781 -51.349 0.6882 -177.7125 -0.0049 -179.6033 179.6361 0.0376 179.9456 -0.0182 0.3119 -179.6518 0.686 120.5647 -119.1264 -179.7555 -59.8768 60.432 0.0261 179.6108 -0.0373 179.9398 -179.9978 -0.0418 -0.0206 179.9354 -12.8196 168.8251 -169.3252 12.3195 -176.4005 -56.0557 63.0305 4.0522 124.397 -116.5168 0.035 -179.9409 -179.9274 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.08859999999993 AuxInfo=1/0/N:9;10;11;12;13;14;5;6;7;8;1;2;3;4;15;16;17;18;19;20;21;22/rA:22nO0O0O0O0N0N0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-2.51,-.397,0;4.219,-.943,-.003;3.712,1.197,-.002;-4.13,1.239,-.001;.997,.591,.002;-.013,-1.387,.002;3.359,-.017,-.001;-4.676,-.995,-.002;-.174,-.094,.002;1.997,-.34,.001;-1.494,.613,.002;1.159,2.028,0;1.35,-1.553,.001;-3.796,.059,-.001;-1.596,1.226,.903;-1.595,1.227,-.9;.187,2.525,.001;1.693,2.326,.906;1.69,2.324,-.908;1.789,-2.54,.001;-4.351,-1.956,-.003;-5.68,-.845,-.003; 0.000000 6.751116 0.000000 6.422937 2.199239 0.000000 2.302368 8.629422 7.842113 0.000000 3.643514 3.568538 2.781812 5.167789 0.000000 2.686096 4.255230 4.533508 4.883193 2.220942 0.000000 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2.605195 6.012406 2.105267 4.246091 3.127213 7.252748 3.226177 2.899188 3.783630 1.089148 4.085696 6.050468 3.482031 3.987263 1.778416 0.000000 5.138045 4.337398 2.622296 5.911368 2.105474 4.238978 3.137572 7.255285 3.218841 2.902577 3.768717 1.089372 4.083606 6.013122 3.875735 3.540754 1.777988 1.775745 0.000000 4.838444 2.745226 4.127473 7.005018 3.276596 2.144736 2.912459 6.680916 3.178782 2.208417 4.591782 4.678893 1.079737 6.186416 5.219377 5.186878 5.347337 5.028772 5.027560 0.000000 2.376812 8.516313 8.652917 3.173465 5.910234 4.385290 7.933272 1.008449 4.558060 6.523322 3.795997 6.792479 5.707211 2.053594 4.296694 4.238900 6.331011 7.471449 7.475223 6.192916 0.000000 3.152466 9.768648 9.591147 2.547697 6.777257 5.677291 9.037728 1.007617 5.506872 7.635429 4.355037 7.365308 7.031480 2.027207 4.655501 4.514390 6.680346 8.068565 8.012510 7.655797 1.730735 0.000000 2.1607271 0.2968348 0.2621619 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.08859999999993 AuxInfo=1/0/N:9;10;11;12;13;14;5;6;7;8;1;2;3;4;15;16;17;18;19;20;21;22/rA:22nO0O0O0O0N0N0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-2.5117,-.4155,.1124;4.1379,-1.0451,-.0465;3.7649,1.1102,-.0081;-4.0878,1.2009,-.2185;.9899,.628,.0149;.0197,-1.394,-.0091;3.3773,-.0677,-.0224;-4.665,-.9963,.1146;-.1746,-.0742,.0151;1.9908,-.3349,-.0115;-1.5167,.6014,.0314;1.1342,2.0882,.0305;1.3639,-1.5656,-.0252;-3.794,.0314,-.0266;-1.6023,1.2786,.8893;-1.6642,1.2019,-.8731;.1425,2.5344,.0549;1.695,2.3975,.9114;1.6604,2.42,-.8638;1.8338,-2.5375,-.0453;-4.3292,-1.9471,.1015;-5.6279,-.8265,-.1287; 0.000000 6.681238 0.000000 6.460451 2.187697 0.000000 2.281756 8.528563 7.855977 0.000000 3.655014 3.565602 2.816701 5.115159 0.000000 2.716588 4.133178 4.505262 4.862961 2.242808 0.000000 5.900746 1.238720 1.240165 7.574609 2.487014 3.610053 0.000000 2.230253 8.804522 8.689928 2.296076 5.884336 4.703128 8.096836 0.000000 2.363890 4.420873 4.113720 4.122337 1.359790 1.334168 3.552049 4.585176 0.000000 4.504864 2.261851 2.288189 6.272963 1.389140 2.237591 1.412053 6.689712 2.181132 0.000000 1.424971 5.890038 5.306226 2.651788 2.506799 2.518677 4.939850 3.531415 1.502729 3.630587 0.000000 4.423572 4.341182 2.806827 5.302683 1.467408 3.656413 3.111621 6.569028 2.527723 2.570384 3.039461 0.000000 4.044904 2.822566 3.595132 6.116446 2.225590 1.355179 2.509451 6.057258 2.142998 1.381215 3.605110 3.661410 0.000000 1.365099 8.004717 7.635536 1.221036 4.821131 4.071409 7.171999 1.354478 3.621249 5.796409 2.348261 5.340567 5.399453 0.000000 2.073765 6.262972 5.444242 2.722289 2.811898 3.252699 5.238261 3.892986 2.152316 4.040352 1.096241 2.980173 4.209888 2.682939 0.000000 2.074930 6.276695 5.498296 2.510423 2.856878 3.212530 5.268009 3.848676 2.153215 4.057420 1.095653 3.071340 4.188869 2.573497 1.765103 0.000000 3.968591 5.365303 3.892796 4.443852 2.086581 3.930771 4.152199 5.964977 2.628101 3.413677 2.547548 1.087748 4.278736 4.665603 2.305949 2.429139 0.000000 5.123263 4.328619 2.605195 6.012406 2.105267 4.246091 3.127213 7.252748 3.226177 2.899188 3.783630 1.089148 4.085696 6.050468 3.482031 3.987263 1.778416 0.000000 5.138045 4.337398 2.622296 5.911368 2.105474 4.238978 3.137572 7.255285 3.218841 2.902577 3.768717 1.089372 4.083606 6.013122 3.875735 3.540754 1.777988 1.775745 0.000000 4.838444 2.745226 4.127473 7.005018 3.276596 2.144736 2.912459 6.680916 3.178782 2.208417 4.591782 4.678893 1.079737 6.186416 5.219377 5.186878 5.347337 5.028772 5.027560 0.000000 2.376812 8.516313 8.652917 3.173465 5.910234 4.385290 7.933272 1.008449 4.558060 6.523322 3.795997 6.792479 5.707211 2.053594 4.296694 4.238900 6.331011 7.471449 7.475223 6.192916 0.000000 3.152466 9.768648 9.591147 2.547697 6.777257 5.677291 9.037728 1.007617 5.506872 7.635429 4.355037 7.365308 7.031480 2.027207 4.655501 4.514390 6.680346 8.068565 8.012510 7.655797 1.730735 0.000000 2.1607271 0.2968348 0.2621619 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.002791073 0.001043856 0.000095919 -0.028698222 0.013438915 0.000118788 -0.011887650 -0.025340024 0.000091902 0.008420815 -0.007157870 0.000021943 -0.012955440 0.016711326 -0.000092804 0.025117294 -0.025021085 -0.000059819 0.044490117 0.006318376 -0.000224493 0.008164849 0.000308576 0.000001851 -0.006089002 0.026630296 0.000092002 -0.001476903 -0.007296487 0.000004458 -0.007168070 -0.004621445 -0.000821783 -0.003354668 0.015455992 0.000228326 -0.005295172 -0.025861233 0.000075339 -0.019511981 -0.005001199 -0.000029222 -0.000725094 0.003972964 -0.002626783 -0.000593473 0.003609173 0.003323761 -0.000477911 -0.004391085 0.000013908 0.001595661 0.002683295 -0.005486555 0.001739503 0.002733945 0.005277379 0.002104899 0.000936404 -0.000020792 0.000497127 0.006329213 0.000018245 0.008894391 0.004518094 -0.000001569 0.044490117 0.011164873 5 -753.297743262 PT60156.300S Thu Dec 4 15:28:43 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 O O O O N N N N C C C C C C H H H H H H H H -0.493201 -0.436241 -0.433125 -0.555835 -0.494553 -0.508997 0.278611 -0.642487 0.484613 0.549789 0.020176 -0.179150 0.056742 0.787486 0.165284 0.165027 0.147175 0.165626 0.165675 0.144695 0.304689 0.307999 -0.00000 -14.42956 -14.36210 -14.34343 -10.34518 -10.28211 -10.27764 -10.27072 -10.24021 -10.23988 -1.23016 -1.11547 -1.05671 -1.05104 -1.01941 -0.91867 -0.91525 -0.83872 -0.77001 -0.73848 -0.68897 -0.63731 -0.59294 -0.58144 -0.56060 -0.56002 -0.54556 -0.52899 -0.51493 -0.51107 -0.48859 -0.47680 -0.46213 -0.45935 -0.43508 -0.42741 -0.42387 -0.40716 -0.37721 -0.32402 -0.31696 -0.31273 -0.30470 -0.30105 -0.29428 -0.28619 -0.28044 -0.25823 -0.09278 0.01197 0.04422 0.05599 0.07458 0.09351 0.10873 0.11864 0.13100 0.14329 0.15788 0.16576 0.17076 0.17860 0.19380 0.20341 0.22948 0.24456 0.25883 0.28172 0.30049 0.34003 0.37590 0.38176 0.38802 0.44586 0.48368 0.48416 0.49750 0.50437 0.52667 0.53450 0.53813 0.55889 0.58132 0.58564 0.60528 0.63152 0.63848 0.64537 0.65325 0.67458 0.67871 0.68267 0.69446 0.72988 0.73164 0.76233 0.77105 0.79094 0.79533 0.79879 0.80984 0.81736 0.83294 0.83975 0.84678 0.84881 0.85381 0.87113 0.89638 0.89822 0.90724 0.94862 0.95157 0.97059 0.97406 0.99454 1.00719 1.01100 1.06124 1.07186 1.09122 1.09622 1.13775 1.17173 1.19246 1.21450 1.22617 1.25150 1.27109 1.27703 1.30769 1.31225 1.31871 1.32499 1.38460 1.39799 1.41952 1.42775 1.44225 1.46347 1.49948 1.54290 1.55425 1.61624 1.63100 1.63942 1.65347 1.68099 1.71005 1.72856 1.73680 1.75494 1.78431 1.79771 1.79943 1.81005 1.83856 1.84357 1.86860 1.88709 1.89718 1.90887 1.91338 1.93576 1.95047 1.95334 1.97165 2.01458 2.02077 2.02786 2.04282 2.05887 2.08532 2.09546 2.10446 2.12318 2.13195 2.14656 2.15353 2.17085 2.17553 2.18425 2.22553 2.25187 2.26306 2.34353 2.34523 2.36303 2.39325 2.43554 2.44110 2.44115 2.47281 2.52064 2.53984 2.55770 2.56264 2.58624 2.61076 2.61777 2.64653 2.66821 2.66953 2.67319 2.68342 2.71229 2.73353 2.77479 2.78900 2.79699 2.81467 2.85846 2.86698 2.88292 2.90542 2.91525 2.93509 2.96138 3.04833 3.05524 3.08197 3.13920 3.17659 3.24995 3.29279 3.31026 3.37494 3.40136 3.42417 3.44611 3.53423 3.58840 3.71041 3.92437 3.97657 4.01921 4.02967 4.11084 4.21108 4.25772 4.29366 4.31941 4.44381 4.49620 4.58663 4.65357 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 O O O O N N N N C C C C C C H H H H H H H H -0.490990 -0.438872 -0.443186 -0.551914 -0.499850 -0.519442 0.331151 -0.633013 0.473086 0.503139 0.018169 -0.179136 0.077451 0.781741 0.159556 0.163763 0.150563 0.168816 0.168754 0.146517 0.307007 0.306691 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4604 0.6796 -0.0663 4.5123 -94.4878 -75.2469 -77.3293 15.2055 1.2002 1.2443 -12.1332 7.1078 5.0254 15.2055 1.2002 1.2443 -192.9560 -6.4908 0.2306 1.4778 -78.8984 -5.4148 9.3380 2.6950 1.3368 -5.1609 -3825.1369 -591.4762 -81.6607 392.4307 52.1279 38.9495 4.7416 4.5872 4.0707 -767.6055 -657.6357 -120.7475 23.4616 -2.5283 -5.3594 0 -753.2977433 3.824E-9 1.085E-6 -9.0207011,5.2844451,3.736256,11.3049246,0.8923562,0.9250851 C01 [X(C6H8N4O4)] -1.7548469 0.2673848 -0.026076 -0.000000084 0.000000403 -0.000000872 -0.000000345 -0.000001919 0.000000695 0.000000226 -0.000002192 0.000001762 0.000000546 0.000001183 -0.000000459 0.000000443 -0.000000234 0.000000921 -0.000000741 0.000000153 -0.000000741 0.000000400 -0.000000438 0.000001086 -0.000000372 0.000001772 -0.000002012 -0.000000166 -0.000000555 -0.000000220 -0.000000849 -0.000001349 0.000000290 0.000000355 0.000000874 -0.000000117 0.000000642 -0.000000635 0.000001562 -0.000000428 -0.000000607 -0.000000640 -0.000000754 0.000001901 -0.000001370 0.000000156 -0.000000185 0.000000233 0.000000667 0.000000943 0.000000197 0.000000898 -0.000000263 0.000001538 0.000000567 -0.000001304 0.000001992 0.000001145 -0.000000238 0.000001947 -0.000001055 -0.000000787 -0.000000975 -0.000000877 0.000001458 -0.000002568 -0.000000374 0.000002020 -0.000002248 192.08859999999993 AuxInfo=1/0/N:9;10;11;12;13;14;5;6;7;8;1;2;3;4;15;16;17;18;19;20;21;22/rA:22nO0O0O0O0N0N0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-2.5117,-.4155,.1124;4.1379,-1.0451,-.0465;3.7649,1.1102,-.0081;-4.0878,1.2009,-.2185;.9899,.628,.0149;.0197,-1.394,-.0091;3.3773,-.0677,-.0224;-4.665,-.9963,.1146;-.1746,-.0742,.0151;1.9908,-.3349,-.0115;-1.5167,.6014,.0314;1.1342,2.0882,.0305;1.3639,-1.5656,-.0252;-3.794,.0314,-.0266;-1.6023,1.2786,.8893;-1.6642,1.2019,-.8731;.1425,2.5344,.0549;1.695,2.3975,.9114;1.6604,2.42,-.8638;1.8338,-2.5375,-.0453;-4.3292,-1.9471,.1015;-5.6279,-.8265,-.1287; 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 0 192.08859999999993 AuxInfo=1/0/N:9;10;11;12;13;14;5;6;7;8;1;2;3;4;15;16;17;18;19;20;21;22/rA:22nO0O0O0O0N0N0N0N0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-2.5117,-.4155,.1124;4.1379,-1.0451,-.0465;3.7649,1.1102,-.0081;-4.0878,1.2009,-.2185;.9899,.628,.0149;.0197,-1.394,-.0091;3.3773,-.0677,-.0224;-4.665,-.9963,.1146;-.1746,-.0742,.0151;1.9908,-.3349,-.0115;-1.5167,.6014,.0314;1.1342,2.0882,.0305;1.3639,-1.5656,-.0252;-3.794,.0314,-.0266;-1.6023,1.2786,.8893;-1.6642,1.2019,-.8731;.1425,2.5344,.0549;1.695,2.3975,.9114;1.6604,2.42,-.8638;1.8338,-2.5375,-.0453;-4.3292,-1.9471,.1015;-5.6279,-.8265,-.1287; 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 1 1 2 3 4 5 5 5 6 6 7 8 8 8 9 10 11 11 12 12 12 13 11 14 7 7 14 9 10 12 9 13 10 14 21 22 11 13 15 16 17 18 19 20 1.425 1.3651 1.2387 1.2402 1.221 1.3598 1.3891 1.4674 1.3342 1.3552 1.4121 1.3545 1.0084 1.0076 1.5027 1.3812 1.0962 1.0957 1.0877 1.0891 1.0894 1.0797 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 9 9 10 9 2 2 3 14 14 21 5 5 6 5 5 7 1 1 1 9 9 15 5 5 5 17 17 18 6 6 10 1 1 4 1 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 10 12 12 13 3 10 10 21 22 22 6 11 11 7 13 13 9 15 16 15 16 16 17 18 19 18 19 19 10 20 20 4 8 8 114.6125 105.0127 126.7377 128.2484 105.6574 123.8989 116.9902 119.1109 119.9939 117.4829 118.2907 112.7161 122.1845 125.098 125.2044 106.9039 127.8917 107.6601 109.9935 110.1243 110.8475 110.9553 107.2759 108.5832 109.988 109.991 109.5614 109.5056 109.1976 109.7098 123.0859 127.2043 123.7479 110.1837 126.0468 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 14 14 11 11 10 10 12 12 9 9 12 12 9 9 9 10 10 10 13 13 9 9 2 2 3 3 21 21 22 22 5 5 5 6 6 6 5 5 7 7 1 1 1 1 1 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 9 9 9 9 9 9 10 10 10 10 11 11 11 14 14 9 9 9 9 10 10 10 10 12 12 12 12 12 12 9 9 13 13 10 10 10 10 14 14 14 14 11 11 11 11 11 11 13 13 13 13 9 15 16 4 8 6 11 6 11 7 13 7 13 17 18 19 17 18 19 5 11 10 20 5 13 5 13 1 4 1 4 1 15 16 1 15 16 6 20 6 20 -172.4397 66.6781 -51.349 0.6882 -177.7125 -0.0049 -179.6033 179.6361 0.0376 179.9456 -0.0182 0.3119 -179.6518 0.686 120.5647 -119.1264 -179.7555 -59.8768 60.432 0.0261 179.6108 -0.0373 179.9398 -179.9978 -0.0418 -0.0206 179.9354 -12.8196 168.8251 -169.3252 12.3195 -176.4005 -56.0557 63.0305 4.0522 124.397 -116.5168 0.035 -179.9409 -179.9274 0.0967 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00038 0.00067 0.00102 0.00311 0.00464 0.00672 0.01031 0.01046 0.01644 0.01729 0.02351 0.04006 0.05266 0.05954 0.06015 0.06050 0.07301 0.07947 0.10093 0.10801 0.11076 0.11763 0.11777 0.13001 0.13818 0.15657 0.17733 0.18572 0.19723 0.20600 0.21828 0.23395 0.24122 0.24402 0.24623 0.27855 0.29617 0.32323 0.32903 0.32994 0.33355 0.33557 0.35038 0.35932 0.36107 0.37403 0.37913 0.38691 0.41397 0.44690 0.45293 0.46128 0.48024 0.48704 0.49484 0.52166 0.55152 0.57465 0.73710 0.83983 Angle between quadratic step and forces= 84.63 degrees. 1 2 0.00002304 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 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 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 2.69280 2.57966 2.34084 2.34357 2.30742 2.56963 2.62509 2.77300 2.52121 2.56092 2.66839 2.55959 1.90569 1.90412 2.83975 2.61012 2.07160 2.07048 2.05555 2.05819 2.05862 2.04041 2.00037 1.83282 2.21199 2.23836 1.84407 2.16244 2.04186 2.07888 2.09429 2.05046 2.06456 1.96727 2.13252 2.18337 2.18523 1.86582 2.23213 1.87902 1.91975 1.92203 1.93465 1.93654 1.87232 1.89513 1.91965 1.91971 1.91221 1.91123 1.90586 1.91480 2.14825 2.22013 2.15981 1.92307 2.19993 -3.00964 1.16375 -0.89621 0.01201 -3.10167 -0.00009 -3.13467 3.13524 0.00066 3.14064 -0.00032 0.00544 -3.13552 0.01197 2.10425 -2.07915 -3.13733 -1.04505 1.05474 0.00046 3.13480 -0.00065 3.14054 -3.14155 -0.00073 -0.00036 3.14047 -0.22374 2.94655 -2.95528 0.21502 -3.07877 -0.97836 1.10009 0.07072 2.17114 -2.03360 0.00061 -3.14056 -3.14033 0.00169 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00005 0.00006 0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00005 0.00006 0.00006 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 2.69281 2.57966 2.34084 2.34357 2.30742 2.56963 2.62509 2.77300 2.52121 2.56092 2.66840 2.55959 1.90569 1.90412 2.83975 2.61012 2.07160 2.07048 2.05555 2.05819 2.05861 2.04041 2.00037 1.83282 2.21199 2.23836 1.84407 2.16244 2.04186 2.07888 2.09429 2.05046 2.06456 1.96727 2.13252 2.18337 2.18523 1.86583 2.23213 1.87903 1.91975 1.92203 1.93465 1.93654 1.87232 1.89513 1.91965 1.91971 1.91221 1.91123 1.90586 1.91480 2.14825 2.22013 2.15981 1.92307 2.19993 -3.00959 1.16381 -0.89615 0.01201 -3.10167 -0.00008 -3.13467 3.13524 0.00065 3.14064 -0.00032 0.00545 -3.13551 0.01197 2.10425 -2.07915 -3.13734 -1.04506 1.05473 0.00046 3.13480 -0.00065 3.14054 -3.14156 -0.00074 -0.00037 3.14046 -0.22375 2.94655 -2.95528 0.21502 -3.07876 -0.97834 1.10010 0.07074 2.17115 -2.03359 0.00061 -3.14056 -3.14033 0.00169 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000149 0.000023 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -8.336184e-12 6-31G(d,p) (6D, 7F) 22 22 22 1.00e+00 60 F 0.000000 6.681238 0.000000 6.460451 2.187697 0.000000 2.281756 8.528563 7.855977 0.000000 3.655014 3.565602 2.816701 5.115159 0.000000 2.716588 4.133178 4.505262 4.862961 2.242808 0.000000 5.900746 1.238720 1.240165 7.574609 2.487014 3.610053 0.000000 2.230253 8.804522 8.689928 2.296076 5.884336 4.703128 8.096836 0.000000 2.363890 4.420873 4.113720 4.122337 1.359790 1.334168 3.552049 4.585176 0.000000 4.504864 2.261851 2.288189 6.272963 1.389140 2.237591 1.412053 6.689712 2.181132 0.000000 1.424971 5.890038 5.306226 2.651788 2.506799 2.518677 4.939850 3.531415 1.502729 3.630587 0.000000 4.423572 4.341182 2.806827 5.302683 1.467408 3.656413 3.111621 6.569028 2.527723 2.570384 3.039461 0.000000 4.044904 2.822566 3.595132 6.116446 2.225590 1.355179 2.509451 6.057258 2.142998 1.381215 3.605110 3.661410 0.000000 1.365099 8.004717 7.635536 1.221036 4.821131 4.071409 7.171999 1.354478 3.621249 5.796409 2.348261 5.340567 5.399453 0.000000 2.073765 6.262972 5.444242 2.722289 2.811898 3.252699 5.238261 3.892986 2.152316 4.040352 1.096241 2.980173 4.209888 2.682939 0.000000 2.074930 6.276695 5.498296 2.510423 2.856878 3.212530 5.268009 3.848676 2.153215 4.057420 1.095653 3.071340 4.188869 2.573497 1.765103 0.000000 3.968591 5.365303 3.892796 4.443852 2.086581 3.930771 4.152199 5.964977 2.628101 3.413677 2.547548 1.087748 4.278736 4.665603 2.305949 2.429139 0.000000 5.123263 4.328619 2.605195 6.012406 2.105267 4.246091 3.127213 7.252748 3.226177 2.899188 3.783630 1.089148 4.085696 6.050468 3.482031 3.987263 1.778416 0.000000 5.138045 4.337398 2.622296 5.911368 2.105474 4.238978 3.137572 7.255285 3.218841 2.902577 3.768717 1.089372 4.083606 6.013122 3.875735 3.540754 1.777988 1.775745 0.000000 4.838444 2.745226 4.127473 7.005018 3.276596 2.144736 2.912459 6.680916 3.178782 2.208417 4.591782 4.678893 1.079737 6.186416 5.219377 5.186878 5.347337 5.028772 5.027560 0.000000 2.376812 8.516313 8.652917 3.173465 5.910234 4.385290 7.933272 1.008449 4.558060 6.523322 3.795997 6.792479 5.707211 2.053594 4.296694 4.238900 6.331011 7.471449 7.475223 6.192916 0.000000 3.152466 9.768648 9.591147 2.547697 6.777257 5.677291 9.037728 1.007617 5.506872 7.635429 4.355037 7.365308 7.031480 2.027207 4.655501 4.514390 6.680346 8.068565 8.012510 7.655797 1.730735 0.000000 2.1607271 0.2968348 0.2621619 1 -753.297743262 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111 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=543853838. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.49D-14 1.45D-09 XBig12= 1.84D+02 1.04D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.49D-14 1.45D-09 XBig12= 7.73D+01 3.63D+00. 66 vectors produced by pass 2 Test12= 1.49D-14 1.45D-09 XBig12= 4.85D-01 1.05D-01. 66 vectors produced by pass 3 Test12= 1.49D-14 1.45D-09 XBig12= 2.10D-03 7.39D-03. 66 vectors produced by pass 4 Test12= 1.49D-14 1.45D-09 XBig12= 5.89D-06 3.14D-04. 53 vectors produced by pass 5 Test12= 1.49D-14 1.45D-09 XBig12= 6.22D-09 9.73D-06. 19 vectors produced by pass 6 Test12= 1.49D-14 1.45D-09 XBig12= 4.88D-12 3.55D-07. 2 vectors produced by pass 7 Test12= 1.49D-14 1.45D-09 XBig12= 3.75D-15 9.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 404 with 69 vectors. Isotropic polarizability for W= 0.000000 131.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT2777.200S Thu Dec 4 15:30:12 2025 -14.42956 -14.36210 -14.34343 -10.34518 -10.28211 -10.27764 -10.27072 -10.24021 -10.23988 -1.23016 -1.11547 -1.05671 -1.05104 -1.01941 -0.91867 -0.91525 -0.83872 -0.77001 -0.73848 -0.68897 -0.63731 -0.59294 -0.58144 -0.56060 -0.56002 -0.54556 -0.52899 -0.51493 -0.51107 -0.48859 -0.47680 -0.46213 -0.45935 -0.43508 -0.42741 -0.42387 -0.40716 -0.37721 -0.32402 -0.31696 -0.31273 -0.30470 -0.30105 -0.29428 -0.28619 -0.28044 -0.25823 -0.09278 0.01197 0.04422 0.05599 0.07458 0.09351 0.10873 0.11864 0.13100 0.14329 0.15788 0.16576 0.17076 0.17860 0.19381 0.20341 0.22948 0.24456 0.25883 0.28172 0.30049 0.34003 0.37590 0.38176 0.38802 0.44586 0.48368 0.48416 0.49750 0.50437 0.52667 0.53450 0.53813 0.55889 0.58132 0.58564 0.60528 0.63152 0.63848 0.64537 0.65325 0.67458 0.67871 0.68267 0.69446 0.72988 0.73164 0.76233 0.77105 0.79094 0.79533 0.79879 0.80984 0.81736 0.83294 0.83975 0.84678 0.84881 0.85381 0.87113 0.89638 0.89822 0.90724 0.94862 0.95157 0.97059 0.97406 0.99454 1.00719 1.01100 1.06124 1.07186 1.09122 1.09622 1.13775 1.17173 1.19246 1.21450 1.22617 1.25150 1.27109 1.27703 1.30769 1.31225 1.31871 1.32499 1.38460 1.39799 1.41952 1.42775 1.44225 1.46347 1.49948 1.54290 1.55425 1.61624 1.63100 1.63942 1.65347 1.68099 1.71005 1.72856 1.73680 1.75494 1.78431 1.79771 1.79943 1.81005 1.83856 1.84357 1.86860 1.88709 1.89718 1.90887 1.91338 1.93576 1.95047 1.95334 1.97165 2.01458 2.02077 2.02786 2.04282 2.05887 2.08532 2.09546 2.10446 2.12318 2.13195 2.14656 2.15353 2.17085 2.17553 2.18425 2.22553 2.25187 2.26306 2.34353 2.34523 2.36303 2.39325 2.43554 2.44110 2.44115 2.47281 2.52064 2.53984 2.55770 2.56264 2.58624 2.61076 2.61777 2.64653 2.66821 2.66953 2.67319 2.68342 2.71229 2.73353 2.77479 2.78900 2.79699 2.81467 2.85846 2.86698 2.88292 2.90542 2.91525 2.93509 2.96138 3.04833 3.05524 3.08197 3.13920 3.17659 3.24995 3.29279 3.31026 3.37494 3.40136 3.42417 3.44611 3.53423 3.58839 3.71040 3.92437 3.97657 4.01921 4.02967 4.11084 4.21108 4.25772 4.29366 4.31941 4.44381 4.49620 4.58663 4.65357 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 O O O O N N N N C C C C C C H H H H H H H H -0.490991 -0.438873 -0.443185 -0.551913 -0.499850 -0.519442 0.331151 -0.633013 0.473085 0.503139 0.018169 -0.179136 0.077451 0.781740 0.159556 0.163763 0.150563 0.168816 0.168754 0.146517 0.307007 0.306691 -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 O O O O N N N N C C C C C C -0.490991 -0.438873 -0.443185 -0.551913 -0.499850 -0.519442 0.331151 -0.019315 0.473085 0.503139 0.341488 0.308997 0.223967 0.781740 0.00000 187.170 5.502 145.817 -0.011 -1.538 62.291 215.302 9.420 203.379 -0.094 -2.905 76.854 -9.8315 -0.0005 0.0008 0.0009 3.7613 8.0927 15.0964 27.7057 54.7094 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.4416 27.5764 54.5658 84.0423 103.3795 126.4523 153.0445 209.5754 231.9454 232.1684 271.4196 283.4544 287.8134 376.0370 455.2559 497.9113 527.0845 604.8434 623.6245 634.1643 681.4427 694.0717 751.8867 762.4680 805.4927 833.1855 889.3942 950.6645 969.3146 1025.9945 1113.0479 1127.0893 1149.9331 1160.1657 1180.2363 1215.3019 1272.5222 1307.9645 1341.8976 1376.0301 1411.8369 1419.0067 1460.9400 1483.2061 1495.8052 1504.9784 1512.6183 1536.4804 1552.2755 1585.6225 1613.8945 1800.8247 3047.6271 3086.9838 3100.0852 3183.7864 3198.6608 3283.3982 3614.7114 3746.2427 8.3899 5.1612 4.4046 6.3942 4.0039 1.2592 3.0863 7.0870 5.9898 6.7410 1.2452 4.0585 3.7174 5.2686 7.6817 1.8147 1.4939 4.2285 4.8827 6.5233 4.9485 5.3752 10.2121 9.9105 4.3653 12.9740 1.4231 4.5263 3.2270 1.7844 2.2773 2.7534 1.3089 2.7719 2.3578 2.9272 1.0740 5.9602 2.2537 4.8545 2.4018 6.8483 1.4390 1.0392 1.6076 1.5424 1.8046 2.8805 3.7996 9.7552 1.2467 10.2542 1.0577 1.1054 1.0318 1.1070 1.1063 1.0985 1.0463 1.1055 0.0010 0.0023 0.0077 0.0266 0.0252 0.0119 0.0426 0.1834 0.1899 0.2141 0.0540 0.1921 0.1814 0.4389 0.9380 0.2651 0.2445 0.9114 1.1188 1.5457 1.3539 1.5256 3.4015 3.3946 1.6687 5.3065 0.6632 2.4102 1.7864 1.1067 1.6623 2.0608 1.0198 2.1982 1.9351 2.5472 1.0246 6.0076 2.3910 5.4156 2.8206 8.1246 1.8095 1.3470 2.1193 2.0583 2.4327 4.0065 5.3942 14.4507 1.9131 19.5927 5.7880 6.2063 5.8423 6.6113 6.6691 6.9774 8.0544 9.1409 9.9375 0.6015 2.9905 7.7528 2.5847 3.3423 9.5417 17.5584 3.3204 4.8750 374.0602 3.6153 11.3865 5.4776 5.8197 4.0558 11.9771 0.1221 6.5214 9.8716 13.6962 2.7796 22.9801 27.9960 3.3067 69.9840 9.5352 63.3647 21.7124 0.1699 11.8622 138.7437 0.0326 159.1704 4.1714 259.5664 0.7720 404.2818 913.7090 56.1529 3.3013 310.5195 73.5293 14.0189 6.9981 151.3845 123.2483 161.8619 27.5996 292.1757 195.1227 599.2250 20.9777 13.7698 17.5374 4.7390 8.7653 0.4351 100.0131 97.6406 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