Gaussian 16 GINC-HAMILTON19 APULGAR Optimization metominostrobin_E CONF20 gas EM64L-G16RevC.01 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 75 75 558 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C16H16N2O3)] C1[X(C16H16N2O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 268.1827999999999 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1767,-.0867,-1.1231;1.9242,2.8142,.7422;-1.2696,-.2862,1.7548;-1.7542,1.9129,2.0226;.6976,2.5107,1.2103;1.2784,.191,.68;.9195,-.5297,-.455;2.4413,-.1485,1.3577;.4006,1.2764,1.154;1.6924,-1.5985,-.8882;3.22,-1.213,.9353;2.8385,-1.9351,-.1854;-.931,-.9822,-1.8333;-.9629,.8849,1.6672;-1.0707,-.7863,-3.1974;-1.572,-2.0332,-1.1914;-1.8658,-1.655,-3.9314;-2.3566,-2.897,-1.9385;-2.5053,-2.7147,-3.3068;-3.0871,1.7444,2.5351;2.1445,4.206,.82;2.7229,.4111,2.2398;1.408,-2.1599,-1.7684;4.1166,-1.4789,1.4779;3.4396,-2.7684,-.5245;-.5637,.0425,-3.6741;-1.4679,-2.1535,-.1212;-1.9783,-1.5039,-4.9968;-2.8626,-3.7155,-1.4436;-1.3903,2.8405,1.8847;-3.1215,-3.3929,-3.8816;-3.8457,1.9423,1.7745;-3.2566,2.4189,3.374;-3.2153,.7234,2.8833;3.138,4.3755,.4105;2.1173,4.5655,1.8513;1.4159,4.765,.2287; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6499978/Gau-1532086.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6499978/" 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 metominostrobin_E CONF20 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 4 4 5 6 6 6 7 8 8 9 10 10 11 11 12 13 13 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21 7 13 5 21 14 14 20 30 9 7 8 9 10 11 22 14 12 23 12 24 25 15 16 17 26 18 27 19 28 19 29 31 32 33 34 35 36 37 1.3579 1.3694 1.3475 1.4112 1.2137 1.345 1.438 1.0059 1.2707 1.3916 1.3881 1.4743 1.3883 1.385 1.0819 1.5086 1.3859 1.082 1.3867 1.0812 1.082 1.3852 1.3883 1.3877 1.0822 1.3856 1.082 1.3864 1.0819 1.3884 1.082 1.0817 1.0922 1.0897 1.0863 1.0879 1.0925 1.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 7 5 14 14 20 2 7 7 8 1 1 6 6 6 11 5 5 6 7 7 12 8 8 12 10 10 11 1 1 15 3 3 4 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 4 4 4 32 32 33 2 2 2 35 35 36 1 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 13 21 20 30 30 9 8 9 9 6 10 10 11 22 22 6 14 14 12 23 23 12 24 24 11 25 25 15 16 16 4 9 9 17 26 26 18 27 27 19 28 28 19 29 29 18 31 31 32 33 34 33 34 34 35 36 37 36 37 37 119.1075 110.1878 123.3579 117.1156 119.4886 114.5943 119.1851 119.3394 121.46 116.1368 123.1662 120.6347 120.6703 119.3162 119.9928 126.1693 116.6342 117.1592 119.2886 120.4527 120.2576 119.477 120.1447 120.3782 120.7216 119.1834 120.0941 118.2795 120.6384 121.0508 124.735 120.2197 115.0352 119.3486 119.6613 120.9894 118.9585 119.8042 121.2265 120.2962 119.5393 120.1633 120.6699 119.3249 120.0034 119.6733 120.1695 120.1563 111.9833 110.2422 109.4965 108.4185 108.1519 108.4592 105.9906 111.8802 111.7674 109.0745 109.0033 109.0258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 7 7 21 5 5 5 20 20 30 30 14 14 14 30 30 30 2 2 8 8 9 9 7 7 9 9 7 7 8 8 1 1 6 6 6 6 22 22 5 5 6 6 7 7 23 23 8 8 24 24 1 1 16 16 1 1 15 15 13 13 26 26 13 13 27 27 15 15 28 28 16 16 29 29 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 13 13 5 21 21 21 14 14 14 14 20 20 20 20 20 20 9 9 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 6 10 15 16 9 35 36 37 3 9 3 9 32 33 34 32 33 34 6 14 1 10 1 10 11 22 11 22 5 14 5 14 12 23 12 23 12 24 12 24 3 4 3 4 11 25 11 25 10 25 10 25 17 26 17 26 18 27 18 27 19 28 19 28 19 29 19 29 18 31 18 31 17 31 17 31 -151.5214 31.3399 -119.7313 62.2853 178.6682 -178.9342 62.2873 -60.3034 -1.1157 -179.9572 -178.8602 2.2984 -101.712 137.4893 18.2433 75.9816 -44.8171 -164.0631 2.2621 179.9682 -175.5239 1.6925 5.8906 -176.8931 -1.7146 179.9382 176.8399 -1.5073 -116.1634 66.1412 65.2842 -112.4111 176.3379 -3.2813 -0.6765 179.7043 0.7213 -179.1198 179.0574 -0.7837 -173.4657 5.4325 4.453 -176.6488 -0.3404 -179.9969 179.2796 -0.3769 0.3199 179.9734 -179.8394 -0.186 -177.9058 1.8043 0.069 179.779 178.2135 -0.6069 0.2865 -178.534 -0.5031 179.9076 179.7908 0.2014 -0.2129 -179.7207 178.5902 -0.9177 0.5759 -179.7615 -179.8372 -0.1747 -0.2145 -179.8771 179.29 -0.3726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 579 A 558 A 884 579 1644.7713689158 37 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= 558 RedAO= T EigKep= 1.48D-06 NBF= 558 NBsUse= 556 1.00D-06 EigRej= 9.87D-07 NBFU= 556 Berny optimization. local minimum Step number 42 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00242 0.00302 0.00355 0.00411 0.01159 0.01784 0.01822 0.02028 0.02184 0.02249 0.02252 0.02256 0.02259 0.02260 0.02262 0.02264 0.02268 0.02269 0.02271 0.02272 0.02276 0.02278 0.02300 0.02355 0.02418 0.03403 0.03891 0.05236 0.06577 0.07604 0.07773 0.10248 0.10788 0.14163 0.15099 0.15154 0.15898 0.15950 0.15986 0.15998 0.16000 0.16001 0.16001 0.16006 0.16017 0.16036 0.16222 0.17082 0.18034 0.18847 0.21695 0.21813 0.21954 0.22023 0.22215 0.22783 0.23685 0.23870 0.24243 0.24975 0.25389 0.25670 0.26279 0.27012 0.29817 0.32686 0.34482 0.34510 0.34618 0.34803 0.35059 0.35197 0.35631 0.35736 0.35753 0.35759 0.35774 0.35789 0.35816 0.35840 0.35978 0.36340 0.37138 0.40133 0.40713 0.43291 0.43353 0.43713 0.45567 0.46657 0.46925 0.47536 0.47673 0.47813 0.47911 0.47973 0.48458 0.48996 0.51160 0.56169 0.57074 0.65378 0.86231 1.02006 -6.70972419e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 2.60212 2.62198 2.61851 2.70038 2.31251 2.55791 2.74589 1.90662 2.42303 2.64535 2.64259 2.79435 2.63357 2.62714 2.04505 2.87242 2.62882 2.04598 2.63746 2.04739 2.04877 2.62863 2.63365 2.63497 2.04700 2.63156 2.04493 2.63480 2.04880 2.63810 2.04890 2.04820 2.06087 2.07002 2.06017 2.05963 2.06693 2.06724 2.08219 1.91221 2.12148 2.04566 2.09850 1.98932 2.07359 2.08115 2.12739 2.03745 2.13215 2.11094 2.10587 2.07529 2.10189 2.21988 2.01417 2.04768 2.08317 2.08592 2.11408 2.08974 2.09430 2.09914 2.10269 2.08406 2.09638 2.05010 2.11294 2.11869 2.16128 2.10356 2.01835 2.08030 2.07856 2.12432 2.07328 2.08185 2.12763 2.09876 2.08695 2.09747 2.10550 2.08256 2.09505 2.08976 2.09668 2.09673 1.90510 1.95283 1.90505 1.90569 1.90686 1.88783 1.83752 1.93445 1.93404 1.92118 1.91817 1.91720 -2.51184 0.70725 -2.29648 0.90234 3.11462 3.13690 1.06005 -1.07325 0.08301 -3.05753 3.02479 -0.11575 -2.79652 1.37542 -0.71342 0.55085 -1.56040 2.63394 0.04082 3.12245 -3.03908 0.02602 0.15103 -3.06706 -0.02876 3.13025 3.06297 -0.06120 -2.27231 0.93025 0.91934 -2.16128 3.05405 -0.08322 -0.00683 3.13908 0.01240 -3.12625 3.13631 -0.00235 -2.70296 0.43761 0.38487 -2.75774 -0.01008 -3.14040 3.12712 -0.00320 0.00734 3.13758 -3.13720 -0.00695 -3.09069 0.05054 -0.00652 3.13471 3.09542 -0.01539 0.01331 -3.09750 -0.00488 -3.14069 3.13710 0.00128 -0.00883 -3.13686 3.10113 -0.02690 0.00920 -3.13788 -3.13821 -0.00210 -0.00225 -3.13835 3.12568 -0.01042 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 2.60212 2.62198 2.61850 2.70040 2.31252 2.55790 2.74590 1.90661 2.42303 2.64535 2.64260 2.79435 2.63357 2.62713 2.04505 2.87242 2.62881 2.04598 2.63746 2.04739 2.04877 2.62863 2.63365 2.63497 2.04700 2.63156 2.04493 2.63480 2.04880 2.63810 2.04890 2.04820 2.06087 2.07002 2.06017 2.05963 2.06692 2.06724 2.08220 1.91222 2.12147 2.04568 2.09852 1.98933 2.07359 2.08116 2.12738 2.03746 2.13214 2.11094 2.10587 2.07529 2.10189 2.21988 2.01417 2.04768 2.08317 2.08591 2.11409 2.08974 2.09430 2.09914 2.10269 2.08406 2.09638 2.05009 2.11294 2.11869 2.16127 2.10356 2.01836 2.08030 2.07856 2.12433 2.07328 2.08184 2.12763 2.09875 2.08695 2.09746 2.10550 2.08256 2.09505 2.08976 2.09668 2.09673 1.90509 1.95283 1.90507 1.90569 1.90687 1.88783 1.83752 1.93445 1.93403 1.92119 1.91817 1.91721 -2.51185 0.70724 -2.29654 0.90227 3.11461 3.13680 1.05995 -1.07334 0.08292 -3.05760 3.02486 -0.11566 -2.79671 1.37525 -0.71361 0.55048 -1.56074 2.63359 0.04082 3.12243 -3.03907 0.02602 0.15103 -3.06706 -0.02876 3.13025 3.06298 -0.06119 -2.27235 0.93022 0.91930 -2.16131 3.05405 -0.08322 -0.00683 3.13908 0.01240 -3.12626 3.13631 -0.00235 -2.70292 0.43763 0.38490 -2.75774 -0.01008 -3.14040 3.12712 -0.00320 0.00734 3.13758 -3.13719 -0.00695 -3.09069 0.05053 -0.00651 3.13471 3.09542 -0.01538 0.01331 -3.09750 -0.00488 -3.14069 3.13710 0.00129 -0.00883 -3.13686 3.10112 -0.02690 0.00920 -3.13788 -3.13821 -0.00210 -0.00224 -3.13835 3.12569 -0.01042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000597 0.000096 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.741288e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 4 4 5 6 6 6 7 8 8 9 10 10 11 11 12 13 13 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21 7 13 5 21 14 14 20 30 9 7 8 9 10 11 22 14 12 23 12 24 25 15 16 17 26 18 27 19 28 19 29 31 32 33 34 35 36 37 1.377 1.3875 1.3857 1.429 1.2237 1.3536 1.4531 1.0089 1.2822 1.3999 1.3984 1.4787 1.3936 1.3902 1.0822 1.52 1.3911 1.0827 1.3957 1.0834 1.0842 1.391 1.3937 1.3944 1.0832 1.3926 1.0821 1.3943 1.0842 1.396 1.0842 1.0839 1.0906 1.0954 1.0902 1.0899 1.0938 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 7 5 14 14 20 2 7 7 8 1 1 6 6 6 11 5 5 6 7 7 12 8 8 12 10 10 11 1 1 15 3 3 4 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 4 4 4 32 32 33 2 2 2 35 35 36 1 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 13 21 20 30 30 9 8 9 9 6 10 10 11 22 22 6 14 14 12 23 23 12 24 24 11 25 25 15 16 16 4 9 9 17 26 26 18 27 27 19 28 28 19 29 29 18 31 31 32 33 34 33 34 34 35 36 37 36 37 37 119.3007 109.5618 121.5516 117.2078 120.2353 113.9794 118.8081 119.241 121.8903 116.7376 122.163 120.9477 120.6576 118.9056 120.4292 127.1897 115.4036 117.3233 119.357 119.5144 121.1281 119.7334 119.9943 120.2721 120.4753 119.4078 120.1138 117.4619 121.0625 121.392 123.832 120.5249 115.643 119.1926 119.0928 121.7146 118.7904 119.2811 121.904 120.2498 119.5734 120.1759 120.636 119.3218 120.0377 119.7341 120.1311 120.134 109.1543 111.889 109.1516 109.1882 109.2549 108.1648 105.282 110.836 110.8121 110.0757 109.9028 109.8477 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 7 7 21 5 5 5 20 20 30 30 14 14 14 30 30 30 2 2 8 8 9 9 7 7 9 9 7 7 8 8 1 1 6 6 6 6 22 22 5 5 6 6 7 7 23 23 8 8 24 24 1 1 16 16 1 1 15 15 13 13 26 26 13 13 27 27 15 15 28 28 16 16 29 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 7 7 13 13 5 21 21 21 14 14 14 14 20 20 20 20 20 20 9 9 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 6 10 15 16 9 35 36 37 3 9 3 9 32 33 34 32 33 34 6 14 1 10 1 10 11 22 11 22 5 14 5 14 12 23 12 23 12 24 12 24 3 4 3 4 11 25 11 25 10 25 10 25 17 26 17 26 18 27 18 27 19 28 19 28 19 29 19 29 18 31 18 31 17 31 17 -143.9179 40.5224 -131.5785 51.7 178.4544 179.731 60.7361 -61.4925 4.7563 -175.1833 173.3075 -6.632 -160.2287 78.8059 -40.8762 31.5613 -89.4041 150.9137 2.3389 178.9033 -174.1263 1.491 8.6533 -175.7294 -1.648 179.3503 175.4954 -3.5063 -130.1941 53.2991 52.6746 -123.8323 174.9843 -4.7681 -0.3915 179.8561 0.7107 -179.1212 179.6973 -0.1347 -154.8684 25.0733 22.0513 -158.007 -0.5775 -179.9317 179.1707 -0.1834 0.4205 179.7701 -179.748 -0.3984 -177.0833 2.8955 -0.3733 179.6055 177.3544 -0.8816 0.7625 -177.4735 -0.2794 -179.9482 179.7424 0.0736 -0.5061 -179.7289 177.6814 -1.5413 0.527 -179.7872 -179.8062 -0.1204 -0.1287 -179.8145 179.0885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0343702092 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1766,-.0867,-1.1231;1.9242,2.8142,.7422;-1.2696,-.2862,1.7548;-1.7542,1.9129,2.0226;.6976,2.5107,1.2103;1.2784,.191,.68;.9195,-.5297,-.455;2.4413,-.1485,1.3577;.4006,1.2764,1.154;1.6924,-1.5985,-.8882;3.22,-1.213,.9352;2.8385,-1.9351,-.1854;-.931,-.9822,-1.8333;-.9629,.8849,1.6673;-1.0707,-.7863,-3.1974;-1.572,-2.0332,-1.1915;-1.8658,-1.655,-3.9314;-2.3566,-2.897,-1.9385;-2.5053,-2.7147,-3.3068;-3.0872,1.7444,2.5351;2.1445,4.206,.82;2.7229,.4111,2.2398;1.408,-2.1599,-1.7684;4.1166,-1.4789,1.4779;3.4396,-2.7684,-.5245;-.5637,.0425,-3.6741;-1.4679,-2.1535,-.1212;-1.9783,-1.504,-4.9968;-2.8626,-3.7155,-1.4435;-1.3903,2.8405,1.8847;-3.1215,-3.3929,-3.8816;-3.8457,1.9422,1.7745;-3.2566,2.4189,3.374;-3.2153,.7234,2.8833;3.1379,4.3755,.4105;2.1173,4.5655,1.8513;1.4159,4.765,.2287; 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0.4321751 0.2348208 0.1809753 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= 576 576 576 576 576 MxSgAt= 37 MxSgA2= 37. 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= 558 RedAO= T EigKep= 1.27D-06 NBF= 558 NBsUse= 557 1.00D-06 EigRej= 6.88D-07 NBFU= 557 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= 578 578 578 578 578 MxSgAt= 37 MxSgA2= 37. 1 -6.79489152e-01 1.78943678e-01 7.42645414e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003578996 0.011659164 -0.001121642 0.017103888 -0.002017285 -0.007376249 -0.005726158 -0.016346853 0.001319237 -0.002393373 0.006011347 0.000707602 -0.014721536 0.006827933 0.007816735 0.001396928 0.002598611 -0.000131017 0.004431479 -0.003128043 0.004015868 0.002060873 0.002182726 0.005010412 -0.001480735 -0.009320296 0.000712748 -0.000108330 -0.003317793 -0.004472159 0.004295983 -0.000962278 0.002582725 0.002630619 -0.004265862 -0.002093207 -0.003165541 -0.004779108 -0.004145304 0.005515096 0.006947816 -0.002454713 0.001374127 0.004305343 -0.003157838 -0.000360267 -0.000884276 0.005683370 -0.000468839 0.000677184 -0.005304916 -0.002396056 -0.004228068 0.002633458 -0.003233283 -0.003339528 -0.002958510 -0.007127884 -0.000682371 0.003226079 0.004438846 0.012619520 -0.000390014 -0.000041308 0.001280155 0.000684242 -0.001334849 0.000525510 -0.000307978 0.001265610 -0.000388768 0.000897701 0.000998143 -0.001244248 -0.000502948 0.001042238 0.000938799 0.000751307 0.001235820 0.001536481 0.001141217 -0.000215838 0.000243680 -0.001689254 -0.000792261 -0.001253802 0.000770145 0.001947673 0.002469203 -0.000732403 -0.000931434 -0.001029797 -0.000875736 -0.001285101 0.000208742 -0.001994536 -0.000135042 0.001646848 0.001645743 0.000818705 -0.002432733 0.000001421 0.001654762 -0.000903595 -0.000768784 -0.000670437 -0.001348102 0.002131080 -0.002043522 -0.000806259 -0.001253877 0.017103888 0.004280971 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -954.750936273437 -954.750936505497 -0.000000232060 -954.750936505775 -0.000000000277 -954.750936508157 -0.000000002382 -954.750936508299 -0.000000000142 -954.750936508310 -0.000000000012 -954.750936508239 0.000000000072 -954.750936508271 -0.000000000033 -954.750936508 8 9.508478583985e+02 -5.514942398576e+03 1.965411460028e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414896100 LenY= 1414560280 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) PT215782.400S Tue Oct 8 04:52:51 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.085698 0.308447 -0.308492 -0.227732 -0.556465 0.467590 -0.179188 -0.272979 0.705987 -0.171355 -0.447506 -0.343932 -0.261424 -0.397772 0.305496 0.271717 -0.315768 -0.618046 -0.006005 -0.178477 -0.243392 0.117649 0.147225 0.123034 0.125433 0.120938 0.168872 0.126305 0.128029 0.279307 0.122797 0.154464 0.143009 0.171650 0.158396 0.149167 0.147324 -0.00000 -19.18039 -19.16494 -19.09089 -14.37967 -14.34024 -10.27795 -10.24474 -10.23578 -10.23093 -10.22618 -10.20371 -10.19261 -10.18387 -10.18355 -10.17941 -10.17912 -10.17766 -10.17631 -10.17586 -10.17421 -10.17213 -1.10892 -1.08586 -1.04392 -0.93092 -0.89770 -0.86703 -0.85403 -0.77572 -0.76284 -0.75269 -0.73472 -0.72914 -0.69423 -0.64843 -0.64299 -0.61697 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2.34500 2.35304 2.37229 2.37688 2.40298 2.41043 2.41842 2.42247 2.42619 2.42973 2.45120 2.45194 2.47697 2.48558 2.48849 2.48894 2.52262 2.53411 2.56807 2.57039 2.58183 2.60212 2.62885 2.63866 2.65525 2.65692 2.66908 2.67789 2.70062 2.70341 2.70726 2.71800 2.72533 2.73219 2.73839 2.74960 2.75495 2.76123 2.77528 2.78071 2.79343 2.80485 2.81034 2.81553 2.81866 2.82310 2.83621 2.84703 2.85414 2.85692 2.87774 2.88927 2.90581 2.91695 2.93379 2.94148 2.94568 2.95522 2.97400 2.97810 2.99347 3.00429 3.01560 3.03627 3.06699 3.08151 3.10214 3.11933 3.12997 3.14003 3.15316 3.18518 3.19541 3.21790 3.24503 3.28685 3.30850 3.33758 3.35902 3.38220 3.39078 3.39774 3.43007 3.43742 3.45505 3.52399 3.54182 3.54845 3.55566 3.58450 3.60872 3.65582 3.65984 3.67115 3.71506 3.76164 3.77191 3.77857 3.81565 3.83532 3.89488 3.94918 3.98413 3.99864 4.01825 4.03542 4.03721 4.08913 4.10615 4.15072 4.16977 4.18362 4.20694 4.25230 4.32137 4.36383 4.69899 4.84943 4.85400 4.86822 4.98316 5.03818 5.16544 5.22602 5.30383 5.47811 5.49987 5.74170 5.85066 5.90146 23.61703 23.62984 23.87635 23.91174 23.92884 23.94328 23.95491 23.96090 23.98165 23.98422 24.07122 24.08004 24.09686 24.10673 24.19071 24.19995 35.55266 35.63722 49.91637 50.00213 50.06371 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.092897 0.159135 -0.242873 -0.109868 -0.355410 0.806816 -0.631269 -0.092125 0.738333 -0.137793 -0.470564 -0.214605 -0.193922 -0.858860 -0.009724 0.310019 -0.245516 -0.453146 -0.063650 -0.195827 -0.240979 0.134674 0.147676 0.125829 0.128698 0.122032 0.174048 0.127938 0.129444 0.272708 0.123939 0.133097 0.159766 0.173438 0.158513 0.151435 0.145696 -0.00000 -5.69425765e-01 3.24532949e-01 6.52651684e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4473 0.8249 1.6589 2.3510 -104.0217 -110.1525 -123.6892 -3.0280 -2.0073 4.2345 8.5995 2.4686 -11.0681 -3.0280 -2.0073 4.2345 -58.5328 35.9107 24.6668 -28.5612 13.7215 21.1767 -5.7521 6.6492 -11.6076 -9.6329 -4570.4025 -2309.5105 -839.1435 35.1685 -124.4975 -56.2087 25.0246 -24.7937 -7.1541 -1332.4505 -894.0430 -587.1239 19.9125 2.5460 -2.7666 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -954.7509365 6.632E-9 2.099E-6 0.603078,4.4110849,-5.0141629,-0.6320109,3.0286918,6.4134406 C01 [X(C16H16N2O3)] 0.0897883 0.9127448 -0.1198185 0.000001805 0.000000133 0.000001070 -0.000004103 -0.000003027 0.000000162 -0.000001884 -0.000007351 0.000003266 0.000005940 0.000000217 0.000000801 0.000005001 0.000000852 -0.000000825 -0.000003077 -0.000000081 -0.000002037 -0.000001717 0.000002682 0.000000734 0.000002946 -0.000000582 0.000001368 -0.000004213 -0.000002928 0.000000710 0.000002417 -0.000002078 -0.000000500 0.000000084 0.000001797 0.000001334 -0.000001189 -0.000000485 -0.000002015 -0.000001028 0.000000155 -0.000001052 0.000001779 0.000009506 -0.000004519 -0.000000615 0.000000045 -0.000001172 -0.000000015 -0.000001880 0.000001206 0.000000210 0.000001035 -0.000000785 -0.000000015 -0.000000222 -0.000000170 -0.000000480 -0.000000729 0.000000493 -0.000005174 -0.000001886 -0.000000197 0.000002553 0.000007718 0.000001875 0.000000038 0.000000399 -0.000000066 -0.000000577 0.000000319 -0.000000257 0.000000452 -0.000000018 -0.000000415 0.000000370 0.000000008 -0.000000273 0.000000113 0.000000377 0.000000442 0.000000640 0.000000431 -0.000000389 -0.000000506 -0.000000382 -0.000000115 -0.000000022 -0.000000418 0.000000012 -0.000000811 -0.000001596 -0.000000491 -0.000000209 -0.000000164 -0.000000223 0.000001716 0.000000123 0.000001938 -0.000001142 0.000000551 0.000000449 0.000001272 -0.000000683 0.000000298 -0.000000057 -0.000000051 0.000000007 -0.000000286 -0.000000861 -0.000000337 -0.000000218 -0.000000925 -0.000000326 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1167,-.0728,-1.2017;2.1114,2.8458,1.1114;-1.2251,-.2727,1.6211;-1.8439,1.9071,1.4218;.7926,2.5164,1.3799;1.397,.2523,.5853;1.0126,-.4934,-.5353;2.6033,-.0592,1.2205;.4914,1.3019,1.0999;1.7965,-1.549,-.9971;3.3906,-1.1125,.7695;2.9815,-1.858,-.3372;-.9711,-1.0169,-1.7529;-.9416,.8982,1.4063;-1.3762,-.8243,-3.0695;-1.4579,-2.0777,-.9913;-2.2827,-1.7172,-3.6397;-2.3564,-2.9664,-1.5763;-2.7706,-2.7924,-2.898;-3.2286,1.683,1.8011;2.3336,4.2226,1.4228;2.9072,.5232,2.0805;1.4758,-2.1118,-1.8646;4.3162,-1.3534,1.2785;3.5926,-2.6783,-.6964;-.979,.0164,-3.6252;-1.1515,-2.1717,.0423;-2.602,-1.5735,-4.6658;-2.744,-3.7923,-.9903;-1.4868,2.8466,1.3339;-3.4725,-3.4873,-3.3443;-3.8409,2.5009,1.4198;-3.3491,1.6195,2.888;-3.5712,.7441,1.3657;3.3834,4.4035,1.1924;2.1427,4.4177,2.482;1.7006,4.8676,.8063; Gaussian 16 GINC-HAMILTON19 APULGAR Optimization metominostrobin_E CONF20 gas EM64L-G16RevC.01 105 C1[X(C16H16N2O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1167,-.0728,-1.2017;2.1114,2.8458,1.1114;-1.2251,-.2727,1.6211;-1.8439,1.9071,1.4218;.7926,2.5164,1.3799;1.397,.2523,.5853;1.0126,-.4934,-.5353;2.6033,-.0592,1.2205;.4914,1.3019,1.0999;1.7965,-1.549,-.9971;3.3906,-1.1125,.7695;2.9815,-1.858,-.3372;-.9711,-1.0169,-1.7529;-.9416,.8982,1.4063;-1.3762,-.8243,-3.0695;-1.4579,-2.0777,-.9913;-2.2827,-1.7172,-3.6397;-2.3564,-2.9664,-1.5763;-2.7706,-2.7924,-2.898;-3.2286,1.683,1.8011;2.3336,4.2226,1.4228;2.9072,.5232,2.0805;1.4758,-2.1118,-1.8646;4.3162,-1.3534,1.2785;3.5926,-2.6783,-.6964;-.979,.0164,-3.6252;-1.1515,-2.1717,.0423;-2.602,-1.5735,-4.6658;-2.744,-3.7923,-.9903;-1.4868,2.8466,1.3339;-3.4725,-3.4873,-3.3443;-3.8409,2.5009,1.4198;-3.3491,1.6195,2.888;-3.5712,.7441,1.3657;3.3834,4.4035,1.1924;2.1427,4.4177,2.482;1.7006,4.8676,.8063; Optimization metominostrobin_E CONF20 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 4 4 5 6 6 6 7 8 8 9 10 10 11 11 12 13 13 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21 7 13 5 21 14 14 20 30 9 7 8 9 10 11 22 14 12 23 12 24 25 15 16 17 26 18 27 19 28 19 29 31 32 33 34 35 36 37 1.377 1.3875 1.3857 1.429 1.2237 1.3536 1.4531 1.0089 1.2822 1.3999 1.3984 1.4787 1.3936 1.3902 1.0822 1.52 1.3911 1.0827 1.3957 1.0834 1.0842 1.391 1.3937 1.3944 1.0832 1.3926 1.0821 1.3943 1.0842 1.396 1.0842 1.0839 1.0906 1.0954 1.0902 1.0899 1.0938 1.0939 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 7 5 14 14 20 2 7 7 8 1 1 6 6 6 11 5 5 6 7 7 12 8 8 12 10 10 11 1 1 15 3 3 4 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 4 4 4 32 32 33 2 2 2 35 35 36 1 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 13 21 20 30 30 9 8 9 9 6 10 10 11 22 22 6 14 14 12 23 23 12 24 24 11 25 25 15 16 16 4 9 9 17 26 26 18 27 27 19 28 28 19 29 29 18 31 31 32 33 34 33 34 34 35 36 37 36 37 37 119.3007 109.5618 121.5516 117.2078 120.2353 113.9794 118.8081 119.241 121.8903 116.7376 122.163 120.9477 120.6576 118.9056 120.4292 127.1897 115.4036 117.3233 119.357 119.5144 121.1281 119.7334 119.9943 120.2721 120.4753 119.4078 120.1138 117.4619 121.0625 121.392 123.832 120.5249 115.643 119.1926 119.0928 121.7146 118.7904 119.2811 121.904 120.2498 119.5734 120.1759 120.636 119.3218 120.0377 119.7341 120.1311 120.134 109.1543 111.889 109.1516 109.1882 109.2549 108.1648 105.282 110.836 110.8121 110.0757 109.9028 109.8477 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 13 7 7 21 5 5 5 20 20 30 30 14 14 14 30 30 30 2 2 8 8 9 9 7 7 9 9 7 7 8 8 1 1 6 6 6 6 22 22 5 5 6 6 7 7 23 23 8 8 24 24 1 1 16 16 1 1 15 15 13 13 26 26 13 13 27 27 15 15 28 28 16 16 29 29 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 13 13 5 21 21 21 14 14 14 14 20 20 20 20 20 20 9 9 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 6 10 15 16 9 35 36 37 3 9 3 9 32 33 34 32 33 34 6 14 1 10 1 10 11 22 11 22 5 14 5 14 12 23 12 23 12 24 12 24 3 4 3 4 11 25 11 25 10 25 10 25 17 26 17 26 18 27 18 27 19 28 19 28 19 29 19 29 18 31 18 31 17 31 17 31 -143.9179 40.5224 -131.5785 51.7 178.4544 179.731 60.7361 -61.4925 4.7563 -175.1833 173.3075 -6.632 -160.2287 78.8059 -40.8762 31.5613 -89.4041 150.9137 2.3389 178.9033 -174.1263 1.491 8.6533 -175.7294 -1.648 179.3503 175.4954 -3.5063 -130.1941 53.2991 52.6746 -123.8323 174.9843 -4.7681 -0.3915 179.8561 0.7107 -179.1212 179.6973 -0.1347 -154.8684 25.0733 22.0513 -158.007 -0.5775 -179.9317 179.1707 -0.1834 0.4205 179.7701 -179.748 -0.3984 -177.0833 2.8955 -0.3733 179.6055 177.3544 -0.8816 0.7625 -177.4735 -0.2794 -179.9482 179.7424 0.0736 -0.5061 -179.7289 177.6814 -1.5413 0.527 -179.7872 -179.8062 -0.1204 -0.1287 -179.8145 179.0885 -0.5972 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00032 0.00256 0.00306 0.00361 0.00408 0.01195 0.01550 0.01705 0.01739 0.01743 0.01771 0.01849 0.01865 0.01952 0.02071 0.02260 0.02316 0.02363 0.02418 0.02529 0.02573 0.02643 0.02773 0.02894 0.02911 0.02984 0.03695 0.04634 0.05378 0.06049 0.06113 0.06553 0.08469 0.08481 0.10755 0.11025 0.11157 0.11542 0.11640 0.11665 0.12200 0.12212 0.12362 0.12479 0.12921 0.12994 0.17028 0.17279 0.17584 0.17711 0.17887 0.18261 0.18396 0.18441 0.19172 0.19232 0.19350 0.19477 0.19786 0.21243 0.21665 0.22488 0.23419 0.24012 0.24462 0.26838 0.29468 0.30220 0.32274 0.32453 0.32892 0.33085 0.33876 0.34001 0.34159 0.34264 0.35175 0.35404 0.35535 0.35703 0.35711 0.35791 0.35961 0.36066 0.36144 0.36344 0.37465 0.37658 0.39177 0.39793 0.41022 0.43270 0.43354 0.45594 0.45968 0.46420 0.46459 0.46718 0.46944 0.47547 0.49635 0.50970 0.53599 0.71254 0.79730 Angle between quadratic step and forces= 82.69 degrees. 1 2 0.00008310 0.00000001 0.00000001 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 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 2.60212 2.62198 2.61851 2.70038 2.31251 2.55791 2.74589 1.90662 2.42303 2.64535 2.64259 2.79435 2.63357 2.62714 2.04505 2.87242 2.62882 2.04598 2.63746 2.04739 2.04877 2.62863 2.63365 2.63497 2.04700 2.63156 2.04493 2.63480 2.04880 2.63810 2.04890 2.04820 2.06087 2.07002 2.06017 2.05963 2.06693 2.06724 2.08219 1.91221 2.12148 2.04566 2.09850 1.98932 2.07359 2.08115 2.12739 2.03745 2.13215 2.11094 2.10587 2.07529 2.10189 2.21988 2.01417 2.04768 2.08317 2.08592 2.11408 2.08974 2.09430 2.09914 2.10269 2.08406 2.09638 2.05010 2.11294 2.11869 2.16128 2.10356 2.01835 2.08030 2.07856 2.12432 2.07328 2.08185 2.12763 2.09876 2.08695 2.09747 2.10550 2.08256 2.09505 2.08976 2.09668 2.09673 1.90510 1.95283 1.90505 1.90569 1.90686 1.88783 1.83752 1.93445 1.93404 1.92118 1.91817 1.91720 -2.51184 0.70725 -2.29648 0.90234 3.11462 3.13690 1.06005 -1.07325 0.08301 -3.05753 3.02479 -0.11575 -2.79652 1.37542 -0.71342 0.55085 -1.56040 2.63394 0.04082 3.12245 -3.03908 0.02602 0.15103 -3.06706 -0.02876 3.13025 3.06297 -0.06120 -2.27231 0.93025 0.91934 -2.16128 3.05405 -0.08322 -0.00683 3.13908 0.01240 -3.12625 3.13631 -0.00235 -2.70296 0.43761 0.38487 -2.75774 -0.01008 -3.14040 3.12712 -0.00320 0.00734 3.13758 -3.13720 -0.00695 -3.09069 0.05054 -0.00652 3.13471 3.09542 -0.01539 0.01331 -3.09750 -0.00488 -3.14069 3.13710 0.00128 -0.00883 -3.13686 3.10113 -0.02690 0.00920 -3.13788 -3.13821 -0.00210 -0.00225 -3.13835 3.12568 -0.01042 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00002 -0.00002 -0.00004 -0.00005 -0.00001 -0.00008 -0.00009 -0.00008 -0.00010 -0.00007 0.00007 0.00009 -0.00019 -0.00016 -0.00017 -0.00036 -0.00033 -0.00034 -0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00004 -0.00003 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00003 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 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00002 0.00001 0.00002 -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 -0.00001 0.00001 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 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00004 -0.00005 -0.00001 -0.00008 -0.00009 -0.00008 -0.00010 -0.00007 0.00007 0.00009 -0.00019 -0.00016 -0.00017 -0.00036 -0.00033 -0.00034 -0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00004 -0.00003 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00003 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 2.60212 2.62198 2.61850 2.70041 2.31252 2.55790 2.74590 1.90661 2.42303 2.64535 2.64260 2.79435 2.63358 2.62713 2.04505 2.87241 2.62881 2.04598 2.63747 2.04739 2.04877 2.62863 2.63366 2.63497 2.04700 2.63156 2.04493 2.63480 2.04880 2.63810 2.04890 2.04820 2.06087 2.07002 2.06017 2.05963 2.06692 2.06724 2.08220 1.91222 2.12147 2.04568 2.09851 1.98933 2.07359 2.08116 2.12738 2.03746 2.13214 2.11093 2.10587 2.07529 2.10189 2.21988 2.01417 2.04768 2.08317 2.08591 2.11409 2.08974 2.09430 2.09914 2.10269 2.08406 2.09638 2.05009 2.11294 2.11869 2.16127 2.10356 2.01836 2.08030 2.07856 2.12433 2.07328 2.08184 2.12763 2.09875 2.08695 2.09746 2.10550 2.08256 2.09505 2.08976 2.09668 2.09673 1.90508 1.95283 1.90506 1.90568 1.90688 1.88783 1.83751 1.93444 1.93402 1.92119 1.91817 1.91721 -2.51186 0.70723 -2.29652 0.90229 3.11461 3.13682 1.05996 -1.07333 0.08292 -3.05759 3.02485 -0.11566 -2.79671 1.37526 -0.71359 0.55049 -1.56073 2.63360 0.04081 3.12243 -3.03907 0.02603 0.15103 -3.06706 -0.02877 3.13025 3.06298 -0.06119 -2.27235 0.93022 0.91930 -2.16131 3.05405 -0.08322 -0.00684 3.13908 0.01240 -3.12626 3.13631 -0.00235 -2.70293 0.43761 0.38489 -2.75775 -0.01008 -3.14040 3.12712 -0.00320 0.00734 3.13758 -3.13719 -0.00695 -3.09069 0.05053 -0.00651 3.13471 3.09542 -0.01538 0.01331 -3.09750 -0.00488 -3.14069 3.13710 0.00129 -0.00883 -3.13686 3.10112 -0.02690 0.00920 -3.13788 -3.13821 -0.00210 -0.00225 -3.13835 3.12569 -0.01042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000516 0.000083 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.794642e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 4 4 5 6 6 6 7 8 8 9 10 10 11 11 12 13 13 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21 7 13 5 21 14 14 20 30 9 7 8 9 10 11 22 14 12 23 12 24 25 15 16 17 26 18 27 19 28 19 29 31 32 33 34 35 36 37 1.377 1.3875 1.3857 1.429 1.2237 1.3536 1.4531 1.0089 1.2822 1.3999 1.3984 1.4787 1.3936 1.3902 1.0822 1.52 1.3911 1.0827 1.3957 1.0834 1.0842 1.391 1.3937 1.3944 1.0832 1.3926 1.0821 1.3943 1.0842 1.396 1.0842 1.0839 1.0906 1.0954 1.0902 1.0899 1.0938 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 7 5 14 14 20 2 7 7 8 1 1 6 6 6 11 5 5 6 7 7 12 8 8 12 10 10 11 1 1 15 3 3 4 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 4 4 4 32 32 33 2 2 2 35 35 36 1 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 13 21 20 30 30 9 8 9 9 6 10 10 11 22 22 6 14 14 12 23 23 12 24 24 11 25 25 15 16 16 4 9 9 17 26 26 18 27 27 19 28 28 19 29 29 18 31 31 32 33 34 33 34 34 35 36 37 36 37 37 119.3007 109.5618 121.5516 117.2078 120.2353 113.9794 118.8081 119.241 121.8903 116.7376 122.163 120.9477 120.6576 118.9056 120.4292 127.1897 115.4036 117.3233 119.357 119.5144 121.1281 119.7334 119.9943 120.2721 120.4753 119.4078 120.1138 117.4619 121.0625 121.392 123.832 120.5249 115.643 119.1926 119.0928 121.7146 118.7904 119.2811 121.904 120.2498 119.5734 120.1759 120.636 119.3218 120.0377 119.7341 120.1311 120.134 109.1543 111.889 109.1516 109.1882 109.2549 108.1648 105.282 110.836 110.8121 110.0757 109.9028 109.8477 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 7 7 21 5 5 5 20 20 30 30 14 14 14 30 30 30 2 2 8 8 9 9 7 7 9 9 7 7 8 8 1 1 6 6 6 6 22 22 5 5 6 6 7 7 23 23 8 8 24 24 1 1 16 16 1 1 15 15 13 13 26 26 13 13 27 27 15 15 28 28 16 16 29 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 7 7 13 13 5 21 21 21 14 14 14 14 20 20 20 20 20 20 9 9 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 6 10 15 16 9 35 36 37 3 9 3 9 32 33 34 32 33 34 6 14 1 10 1 10 11 22 11 22 5 14 5 14 12 23 12 23 12 24 12 24 3 4 3 4 11 25 11 25 10 25 10 25 17 26 17 26 18 27 18 27 19 28 19 28 19 29 19 29 18 31 18 31 17 31 17 -143.9179 40.5224 -131.5785 51.7 178.4544 179.731 60.7361 -61.4925 4.7563 -175.1833 173.3075 -6.632 -160.2287 78.8059 -40.8762 31.5613 -89.4041 150.9137 2.3389 178.9033 -174.1263 1.491 8.6533 -175.7294 -1.648 179.3503 175.4954 -3.5063 -130.1941 53.2991 52.6746 -123.8323 174.9843 -4.7681 -0.3915 179.8561 0.7107 -179.1212 179.6973 -0.1347 -154.8684 25.0733 22.0513 -158.007 -0.5775 -179.9317 179.1707 -0.1834 0.4205 179.7701 -179.748 -0.3984 -177.0833 2.8955 -0.3733 179.6055 177.3544 -0.8816 0.7625 -177.4735 -0.2794 -179.9482 179.7424 0.0736 -0.5061 -179.7289 177.6814 -1.5413 0.527 -179.7872 -179.8062 -0.1204 -0.1287 -179.8145 179.0885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 579 A 558 A 558 884 579 75 75 1643.9675935449 37 37 37 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 -0.0354499037 0.000000 4.339698 0.000000 3.039192 4.595365 0.000000 3.712943 4.077023 2.274679 0.000000 3.767622 1.385655 3.450830 2.706256 0.000000 2.364348 2.741034 2.867780 3.733838 2.474421 0.000000 1.376982 3.881928 3.115429 4.213296 3.574227 1.399860 0.000000 3.642125 2.948326 3.855153 4.866581 3.152382 1.398399 2.408679 0.000000 2.748941 2.237909 2.386944 2.433818 1.282211 1.478709 2.483645 2.515341 0.000000 2.425150 4.884605 4.196898 5.572096 4.815129 2.430699 1.393625 2.790735 3.772045 0.000000 4.155388 4.173847 4.768084 6.078048 4.504539 2.422982 2.782231 1.390221 3.787281 2.419194 0.000000 3.678732 4.998110 4.903441 6.368247 5.184125 2.795540 2.403802 2.409419 4.272100 1.391110 1.395684 0.000000 1.387491 5.711940 3.464393 4.403423 5.040688 3.561690 2.385629 4.746980 3.956484 2.917841 5.039379 4.281883 0.000000 2.902517 3.633375 1.223727 1.353587 2.372073 2.561339 3.086248 3.676566 1.520022 4.388871 4.818303 5.101691 3.694366 0.000000 2.374895 6.566092 4.725399 5.277465 5.971689 4.712493 3.498286 5.901353 5.039124 3.858290 6.127281 5.246338 1.391011 4.815447 0.000000 2.421347 6.434500 3.183885 4.674518 5.638541 4.008170 2.970052 5.045751 4.426610 3.297069 5.247837 4.492730 1.393669 3.856287 2.428339 0.000000 3.652411 7.918539 5.557129 6.240807 7.251030 5.938886 4.689784 7.088283 6.266967 4.863329 7.210646 6.216016 2.402333 5.839591 1.394364 2.797203 0.000000 3.678276 7.808137 4.331196 5.744779 6.979684 5.396365 4.306881 6.393119 5.787087 4.426161 6.478210 5.590813 2.398106 5.082537 2.789142 1.392560 2.413225 0.000000 4.161367 8.467506 5.399990 6.450183 7.692816 6.226762 5.017957 7.301420 6.586876 5.100765 7.364286 6.365354 2.775244 5.957520 2.418066 2.422685 1.394274 1.396023 0.000000 4.667273 5.508479 2.805574 1.453062 4.128113 4.992117 5.308733 6.114106 3.804621 6.597523 7.258913 7.461661 5.001653 2.449889 5.782833 5.007624 6.485296 5.812481 6.505445 0.000000 5.598427 1.428981 5.736892 4.776329 2.299560 4.164360 5.274481 4.295046 3.468235 6.281419 5.477887 6.363270 6.961203 4.666859 7.708131 7.739389 9.067623 9.092472 9.691883 6.126225 0.000000 4.502396 2.639470 4.233213 4.992141 2.989193 2.142350 3.386084 1.082194 2.721018 3.872896 2.151238 3.394254 5.666335 3.925365 6.832727 5.937578 8.042123 7.297575 8.247171 6.250635 3.800960 0.000000 2.670806 5.817111 4.777830 6.162216 5.693334 3.405499 2.145007 3.873307 4.627193 1.082686 3.406414 2.159769 2.683028 5.059925 3.353153 3.061131 4.175331 3.936908 4.423016 7.068930 7.188058 4.955427 0.000000 5.238434 4.745748 5.656024 6.971185 5.234639 3.402984 3.865664 2.147672 4.659543 3.400763 1.083433 2.155531 6.103856 5.721036 7.182508 6.246302 8.238114 7.434660 8.350798 8.149588 5.919760 2.479953 4.303707 0.000000 4.561012 5.998176 5.862425 7.420806 6.255912 3.879698 3.384763 3.393145 5.355967 2.142828 2.154460 1.084164 4.970261 6.145882 5.810184 5.094617 6.641253 6.020583 6.734257 8.472739 7.327984 4.293134 2.483222 2.485805 0.000000 2.573919 6.323878 5.260049 5.458502 5.868474 4.840364 3.711274 6.026521 5.112814 4.130492 6.299282 5.478139 2.138587 5.108274 1.083225 3.398868 2.169248 3.872054 3.409992 6.105988 7.358505 6.922007 3.695290 7.345832 6.061264 0.000000 2.650211 6.079888 2.470699 4.361097 5.248499 3.558889 2.798815 4.466428 3.985424 3.187250 4.720274 4.162231 2.142094 3.365809 3.398438 1.082132 3.878565 2.168652 3.413510 4.718770 7.412105 5.281062 3.246927 5.665052 4.827893 4.274115 0.000000 4.519859 8.667329 6.566054 7.053231 8.049856 6.848328 5.593983 8.002279 7.147025 5.727753 8.103479 7.070632 3.384523 6.762808 2.147533 3.881377 1.084179 3.397904 2.153862 7.267594 9.748131 8.958790 4.976477 9.123835 7.439774 2.498980 4.962636 0.000000 4.558703 8.488588 4.638302 6.253896 7.610783 5.999094 5.020068 6.885962 6.386484 5.064393 6.921766 6.078601 3.380419 5.567066 3.873334 2.143263 3.396712 1.084232 2.154014 6.164878 9.789972 7.745241 4.625468 7.806465 6.440446 4.956199 2.495695 4.295597 0.000000 4.102397 3.605161 3.143465 1.008938 2.303662 3.950649 4.571295 5.018507 2.520804 5.961190 6.307318 6.700187 4.972032 2.024597 5.733974 5.445828 6.797023 6.558740 7.166292 2.146116 4.061684 5.026243 6.602609 7.163681 7.774853 5.732444 5.192744 7.535072 7.145446 0.000000 5.245113 9.546810 6.327671 7.380199 8.749432 7.289619 6.080264 8.336913 7.641957 6.085134 8.346557 7.304243 3.859104 6.942988 3.400229 3.403225 2.153124 2.154729 1.083861 7.298385 10.764706 9.285086 5.344855 9.305211 7.588255 4.309614 4.311219 2.483322 2.482901 8.120763 0.000000 5.231201 5.970259 3.817854 2.083416 4.633624 5.760912 6.028583 6.936887 4.506505 7.350042 8.110063 8.284451 5.538611 3.312793 6.106171 5.697016 6.768965 6.408734 6.914305 1.090567 6.410043 7.062865 7.767354 9.022912 9.303727 6.309882 5.564513 7.427574 6.827578 2.380818 7.660939 0.000000 5.480706 5.871780 3.114018 2.120874 4.498036 5.449566 5.933605 6.405404 4.248289 7.184086 7.574638 7.910260 5.843241 2.917525 6.734768 5.682929 7.408269 6.476605 7.299160 1.095408 6.420020 6.402744 7.732439 8.377665 8.916677 7.114034 5.225067 8.234867 6.685440 2.718282 8.058279 1.781721 0.000000 4.380944 6.064181 2.569729 2.083102 4.709952 5.053157 5.114315 6.228185 4.109342 6.297121 7.229713 7.253231 4.425768 2.634405 5.191293 4.240830 5.724760 4.888698 5.597077 1.090195 6.853497 6.521442 6.638083 8.161973 8.202792 5.670850 4.013565 6.533715 5.178225 2.960770 6.332326 1.778206 1.770039 0.000000 6.165981 2.012682 6.579444 5.797372 3.210748 4.641806 5.708351 4.530411 4.241711 6.537917 5.532134 6.458094 7.550940 5.571274 8.255177 8.379333 9.639402 9.743023 10.314252 7.175651 1.089910 4.008988 7.445363 5.832588 7.332346 7.841309 8.069772 10.289218 10.463245 5.115030 11.395159 7.474094 7.480167 7.860545 0.000000 6.232022 2.085714 5.838044 4.829034 2.579204 4.637195 5.873640 4.673933 3.787465 6.915573 5.922196 6.930757 7.560665 4.801772 8.407134 8.198672 9.731206 9.551745 10.250325 6.065644 1.093770 3.989063 7.872224 6.283154 7.909353 8.149418 7.760386 10.464040 10.165592 4.118201 11.312106 6.372206 6.176925 6.884008 1.789594 0.000000 5.634013 2.085548 5.970472 4.659079 2.584901 4.630519 5.568983 5.025865 3.776576 6.665922 6.214384 6.941314 6.950876 4.806012 7.542340 7.838717 8.887891 9.138274 9.611924 5.952139 1.093935 4.685408 7.476420 6.764984 7.923316 7.095952 7.633484 9.483887 9.898259 3.810857 10.667377 6.056859 6.354788 6.716269 1.787839 1.790393 0.000000 C16H16N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7534,-.2412,.7987;-3.5833,-.1747,.9455;-.1081,1.3048,-1.6721;-1.0803,2.8064,-.267;-2.8299,.8526,.4006;-1.2428,-.9239,-.2686;.0632,-1.229,.1325;-2.0264,-1.9332,-.8367;-1.7326,.4652,-.1379;.5912,-2.5049,-.0561;-1.5076,-3.2081,-1.0321;-.1966,-3.489,-.6444;2.1166,-.1006,.5814;-.8926,1.5635,-.7692;2.9369,.0054,1.6997;2.6323,.0007,-.7094;4.3048,.2095,1.5229;4.0015,.1963,-.8711;4.8414,.2999,.2392;-.4221,3.9667,-.8432;-4.7614,.3639,1.5487;-3.0398,-1.7018,-1.1376;1.605,-2.7148,.2608;-2.1197,-3.9782,-1.4863;.2129,-4.4821,-.7905;2.4956,-.0726,2.6859;1.9575,-.0457,-1.5541;4.95,.2921,2.3903;4.4114,.2807,-1.8714;-1.8246,2.9254,.4036;5.9055,.4551,.104;-.4174,4.7754,-.1116;-.9228,4.3092,-1.7553;.6055,3.7056,-1.0971;-5.2993,-.4964,1.9468;-5.3767,.881,.8068;-4.5035,1.0501,2.3606; 0.4321751 0.2348208 0.1809753 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= 558 RedAO= T EigKep= 1.27D-06 NBF= 558 NBsUse= 557 1.00D-06 EigRej= 6.88D-07 NBFU= 557 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= 578 578 578 578 578 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -954.750936508234 -954.750936508 1 9.508478585336e+02 -5.514942396425e+03 1.965411457743e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414896100 LenY= 1414560280 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= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11447 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 111 IRICut= 277 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= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 77.84% of shell-pairs survive, threshold= 0.20 IRatSp=78. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.62D-14 1.00D-09 XBig12= 3.09D+02 7.49D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.62D-14 1.00D-09 XBig12= 7.42D+01 9.90D-01. 111 vectors produced by pass 2 Test12= 3.62D-14 1.00D-09 XBig12= 7.30D-01 1.00D-01. 111 vectors produced by pass 3 Test12= 3.62D-14 1.00D-09 XBig12= 3.27D-03 4.70D-03. 111 vectors produced by pass 4 Test12= 3.62D-14 1.00D-09 XBig12= 8.78D-06 1.91D-04. 107 vectors produced by pass 5 Test12= 3.62D-14 1.00D-09 XBig12= 1.61D-08 9.55D-06. 44 vectors produced by pass 6 Test12= 3.62D-14 1.00D-09 XBig12= 2.20D-11 3.46D-07. 3 vectors produced by pass 7 Test12= 3.62D-14 1.00D-09 XBig12= 2.57D-14 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 709 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.222 8.501 213.831 -4.485 12.103 173.853 394.455 2.587 305.950 -10.045 27.195 298.155 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT52416.700S Tue Oct 8 08:32:20 2024 -19.18039 -19.16494 -19.09089 -14.37967 -14.34024 -10.27795 -10.24474 -10.23578 -10.23093 -10.22618 -10.20371 -10.19261 -10.18387 -10.18355 -10.17941 -10.17912 -10.17766 -10.17631 -10.17586 -10.17421 -10.17213 -1.10892 -1.08586 -1.04392 -0.93092 -0.89770 -0.86703 -0.85403 -0.77572 -0.76284 -0.75269 -0.73472 -0.72914 -0.69423 -0.64843 -0.64299 -0.61697 -0.60508 -0.58922 -0.57819 -0.55450 -0.53530 -0.52936 -0.50172 -0.49198 -0.47924 -0.47690 -0.47485 -0.47061 -0.45589 -0.45350 -0.44561 -0.43894 -0.42973 -0.41974 -0.41137 -0.40585 -0.40228 -0.39745 -0.39458 -0.37545 -0.37307 -0.37080 -0.36717 -0.36052 -0.34845 -0.33017 -0.30007 -0.28204 -0.26669 -0.26216 -0.26010 -0.25590 -0.24919 -0.22860 -0.05719 -0.02117 -0.01504 -0.01179 -0.00419 -0.00082 0.00720 0.00977 0.01567 0.02525 0.02767 0.03175 0.03487 0.03951 0.04320 0.04724 0.05316 0.05379 0.05712 0.05862 0.06557 0.06833 0.07166 0.07865 0.08305 0.08815 0.09089 0.09624 0.10100 0.10514 0.10799 0.11230 0.11794 0.12106 0.12517 0.12697 0.12795 0.13038 0.13480 0.13637 0.14202 0.14486 0.14702 0.14972 0.15303 0.15890 0.16017 0.16506 0.16669 0.16921 0.17367 0.17728 0.17893 0.18355 0.18702 0.18967 0.19311 0.19830 0.20118 0.20238 0.20407 0.20538 0.20692 0.20935 0.21463 0.21541 0.21799 0.22454 0.22642 0.22797 0.23080 0.23723 0.24256 0.24392 0.24555 0.24725 0.24814 0.25494 0.25774 0.26009 0.26466 0.26844 0.27010 0.27092 0.27364 0.27829 0.27998 0.28403 0.29000 0.29495 0.29988 0.30319 0.30845 0.31153 0.31524 0.31896 0.32395 0.32831 0.32962 0.33292 0.33976 0.34137 0.34601 0.35285 0.35542 0.35790 0.36451 0.37027 0.38404 0.38576 0.39341 0.39581 0.39746 0.40483 0.41104 0.41808 0.43133 0.43183 0.43612 0.45107 0.46012 0.46864 0.47316 0.48137 0.49034 0.49609 0.50485 0.50935 0.51914 0.52161 0.52592 0.53316 0.53643 0.54447 0.55024 0.55276 0.55461 0.56317 0.56860 0.57983 0.58141 0.58641 0.58967 0.60011 0.60161 0.60805 0.62468 0.63027 0.63230 0.63747 0.64864 0.65350 0.65907 0.66421 0.66736 0.67564 0.68479 0.68929 0.69134 0.70156 0.70598 0.70723 0.71130 0.71618 0.72042 0.72658 0.73141 0.73304 0.73877 0.74376 0.74571 0.75186 0.76244 0.76591 0.76766 0.77831 0.78275 0.79699 0.80175 0.80819 0.82106 0.82938 0.83354 0.83732 0.84523 0.85276 0.85797 0.86335 0.87013 0.88477 0.89124 0.89279 0.90138 0.91344 0.91885 0.92299 0.94494 0.94944 0.95386 0.96474 0.97202 0.97797 0.99513 1.00551 1.01430 1.01971 1.03186 1.04238 1.04400 1.05618 1.06191 1.06599 1.06900 1.08569 1.09472 1.10216 1.10998 1.11885 1.12189 1.12918 1.14320 1.15715 1.16747 1.17758 1.19184 1.20139 1.21762 1.23323 1.24687 1.25679 1.28661 1.29762 1.30817 1.31170 1.31747 1.34062 1.37264 1.38107 1.39208 1.40492 1.41363 1.42773 1.42919 1.43609 1.45407 1.47006 1.48591 1.49512 1.50786 1.51252 1.51922 1.52758 1.53976 1.54574 1.55346 1.56120 1.56354 1.56695 1.56909 1.57242 1.58050 1.58248 1.59253 1.59653 1.60418 1.61184 1.62029 1.64615 1.64894 1.65797 1.66208 1.66825 1.67495 1.68482 1.69767 1.71510 1.71903 1.72343 1.74208 1.74680 1.74889 1.75799 1.76800 1.77655 1.79526 1.79950 1.80776 1.81930 1.82810 1.83748 1.85028 1.86811 1.87097 1.88711 1.90458 1.91580 1.92805 1.93143 1.94126 1.94442 1.95306 1.95977 1.96646 1.97139 1.97588 1.98278 1.99877 2.00467 2.01160 2.01663 2.03430 2.04117 2.04378 2.06552 2.07304 2.08557 2.09647 2.10470 2.11257 2.12728 2.13758 2.14442 2.14915 2.18016 2.18758 2.22925 2.24799 2.25790 2.28230 2.30570 2.33265 2.34500 2.35304 2.37229 2.37688 2.40298 2.41043 2.41842 2.42247 2.42619 2.42973 2.45120 2.45194 2.47697 2.48558 2.48849 2.48894 2.52262 2.53411 2.56807 2.57039 2.58183 2.60212 2.62885 2.63866 2.65525 2.65692 2.66908 2.67789 2.70062 2.70341 2.70726 2.71800 2.72533 2.73219 2.73839 2.74960 2.75495 2.76123 2.77528 2.78071 2.79343 2.80485 2.81034 2.81553 2.81866 2.82310 2.83621 2.84703 2.85414 2.85692 2.87774 2.88927 2.90581 2.91695 2.93379 2.94148 2.94568 2.95522 2.97400 2.97810 2.99347 3.00429 3.01560 3.03627 3.06699 3.08151 3.10214 3.11933 3.12997 3.14003 3.15316 3.18518 3.19541 3.21790 3.24503 3.28685 3.30850 3.33758 3.35902 3.38220 3.39078 3.39774 3.43007 3.43742 3.45505 3.52399 3.54182 3.54845 3.55566 3.58450 3.60872 3.65582 3.65984 3.67115 3.71506 3.76164 3.77191 3.77857 3.81565 3.83532 3.89488 3.94918 3.98413 3.99864 4.01825 4.03542 4.03721 4.08913 4.10615 4.15072 4.16977 4.18362 4.20694 4.25230 4.32137 4.36383 4.69899 4.84943 4.85400 4.86822 4.98316 5.03818 5.16544 5.22602 5.30383 5.47811 5.49987 5.74170 5.85066 5.90146 23.61703 23.62984 23.87635 23.91174 23.92884 23.94328 23.95491 23.96090 23.98165 23.98422 24.07122 24.08004 24.09686 24.10673 24.19071 24.19995 35.55266 35.63722 49.91637 50.00213 50.06371 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.092897 0.159135 -0.242873 -0.109868 -0.355410 0.806816 -0.631269 -0.092125 0.738333 -0.137793 -0.470564 -0.214605 -0.193922 -0.858860 -0.009724 0.310019 -0.245515 -0.453145 -0.063650 -0.195827 -0.240979 0.134674 0.147676 0.125829 0.128698 0.122032 0.174048 0.127938 0.129444 0.272708 0.123939 0.133097 0.159766 0.173438 0.158513 0.151435 0.145696 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N N C C C C C C C C C C C C C C C C 0.092897 0.159135 -0.242873 0.162839 -0.355410 0.806816 -0.631269 0.042549 0.738333 0.009883 -0.344735 -0.085907 -0.193922 -0.858860 0.112308 0.484067 -0.117577 -0.323702 0.060289 0.270474 0.214664 0.00000 -5.69425379e-01 3.24533452e-01 6.52651663e-01 2.77221905e+02 8.50103046e+00 2.13830998e+02 -4.48470570e+00 1.21030825e+01 1.73853092e+02 -2.5199 -1.5450 0.0006 0.0006 0.0008 1.6326 19.3159 30.5440 44.5311 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.3067 30.5417 44.5306 62.4868 67.5293 69.5319 84.6554 95.9138 121.0687 124.2081 152.0035 173.7903 178.1401 232.9575 246.4874 282.3424 305.8001 323.4753 360.2677 377.5074 415.5560 424.3412 428.7255 461.8684 495.0692 512.0793 533.6638 581.1778 595.1889 628.2479 635.4708 636.6833 705.2987 731.6784 746.1914 765.3036 785.4567 793.4111 804.9998 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Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H16N2O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1167,-.0728,-1.2017;2.1114,2.8458,1.1114;-1.2251,-.2727,1.6211;-1.8439,1.9071,1.4218;.7926,2.5164,1.3799;1.397,.2523,.5853;1.0126,-.4934,-.5353;2.6033,-.0592,1.2205;.4914,1.3019,1.0999;1.7965,-1.549,-.9971;3.3906,-1.1125,.7695;2.9815,-1.858,-.3372;-.9711,-1.0169,-1.7529;-.9416,.8982,1.4063;-1.3762,-.8243,-3.0695;-1.4579,-2.0777,-.9913;-2.2827,-1.7172,-3.6397;-2.3564,-2.9664,-1.5763;-2.7706,-2.7924,-2.898;-3.2286,1.683,1.8011;2.3336,4.2226,1.4228;2.9072,.5232,2.0805;1.4758,-2.1118,-1.8646;4.3162,-1.3534,1.2785;3.5926,-2.6783,-.6964;-.979,.0164,-3.6252;-1.1515,-2.1717,.0423;-2.602,-1.5735,-4.6658;-2.744,-3.7923,-.9903;-1.4868,2.8466,1.3339;-3.4725,-3.4873,-3.3443;-3.8409,2.5009,1.4198;-3.3491,1.6195,2.888;-3.5712,.7441,1.3657;3.3834,4.4035,1.1924;2.1427,4.4177,2.482;1.7006,4.8676,.8063; 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 metominostrobin_E CONF20 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 579 A 558 A 558 884 579 75 75 1643.9675935449 37 37 37 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 -0.0354499037 0.000000 4.339698 0.000000 3.039192 4.595365 0.000000 3.712943 4.077023 2.274679 0.000000 3.767622 1.385655 3.450830 2.706256 0.000000 2.364348 2.741034 2.867780 3.733838 2.474421 0.000000 1.376982 3.881928 3.115429 4.213296 3.574227 1.399860 0.000000 3.642125 2.948326 3.855153 4.866581 3.152382 1.398399 2.408679 0.000000 2.748941 2.237909 2.386944 2.433818 1.282211 1.478709 2.483645 2.515341 0.000000 2.425150 4.884605 4.196898 5.572096 4.815129 2.430699 1.393625 2.790735 3.772045 0.000000 4.155388 4.173847 4.768084 6.078048 4.504539 2.422982 2.782231 1.390221 3.787281 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7.332346 7.841309 8.069772 10.289218 10.463245 5.115030 11.395159 7.474094 7.480167 7.860545 0.000000 6.232022 2.085714 5.838044 4.829034 2.579204 4.637195 5.873640 4.673933 3.787465 6.915573 5.922196 6.930757 7.560665 4.801772 8.407134 8.198672 9.731206 9.551745 10.250325 6.065644 1.093770 3.989063 7.872224 6.283154 7.909353 8.149418 7.760386 10.464040 10.165592 4.118201 11.312106 6.372206 6.176925 6.884008 1.789594 0.000000 5.634013 2.085548 5.970472 4.659079 2.584901 4.630519 5.568983 5.025865 3.776576 6.665922 6.214384 6.941314 6.950876 4.806012 7.542340 7.838717 8.887891 9.138274 9.611924 5.952139 1.093935 4.685408 7.476420 6.764984 7.923316 7.095952 7.633484 9.483887 9.898259 3.810857 10.667377 6.056859 6.354788 6.716269 1.787839 1.790393 0.000000 C16H16N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7534,-.2412,.7987;-3.5833,-.1747,.9455;-.1081,1.3048,-1.6721;-1.0803,2.8064,-.267;-2.8299,.8526,.4006;-1.2428,-.9239,-.2686;.0632,-1.229,.1325;-2.0264,-1.9332,-.8367;-1.7326,.4652,-.1379;.5912,-2.5049,-.0561;-1.5076,-3.2081,-1.0321;-.1966,-3.489,-.6444;2.1166,-.1006,.5814;-.8926,1.5635,-.7692;2.9369,.0054,1.6997;2.6323,.0007,-.7094;4.3048,.2095,1.5229;4.0015,.1963,-.8711;4.8414,.2999,.2392;-.4221,3.9667,-.8432;-4.7614,.3639,1.5487;-3.0398,-1.7018,-1.1376;1.605,-2.7148,.2608;-2.1197,-3.9782,-1.4863;.2129,-4.4821,-.7905;2.4956,-.0726,2.6859;1.9575,-.0457,-1.5541;4.95,.2921,2.3903;4.4114,.2807,-1.8714;-1.8246,2.9254,.4036;5.9055,.4551,.104;-.4174,4.7754,-.1116;-.9228,4.3092,-1.7553;.6055,3.7056,-1.0971;-5.2993,-.4964,1.9468;-5.3767,.881,.8068;-4.5035,1.0501,2.3606; 0.4321751 0.2348208 0.1809753 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= 558 RedAO= T EigKep= 1.27D-06 NBF= 558 NBsUse= 557 1.00D-06 EigRej= 6.88D-07 NBFU= 557 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= 578 578 578 578 578 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -954.750936508216 -954.750936508243 -0.000000000027 -954.750936508 2 9.508478585006e+02 -5.514942395226e+03 1.965411456576e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414896100 LenY= 1414560280 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. PT737.100S Tue Oct 8 08:35:24 2024 -19.18039 -19.16494 -19.09089 -14.37967 -14.34024 -10.27795 -10.24474 -10.23578 -10.23093 -10.22618 -10.20371 -10.19261 -10.18387 -10.18355 -10.17941 -10.17912 -10.17766 -10.17631 -10.17586 -10.17421 -10.17213 -1.10892 -1.08586 -1.04392 -0.93092 -0.89770 -0.86703 -0.85403 -0.77572 -0.76284 -0.75269 -0.73472 -0.72914 -0.69423 -0.64843 -0.64299 -0.61697 -0.60508 -0.58922 -0.57819 -0.55450 -0.53530 -0.52936 -0.50172 -0.49198 -0.47924 -0.47690 -0.47485 -0.47061 -0.45589 -0.45350 -0.44561 -0.43894 -0.42973 -0.41974 -0.41137 -0.40585 -0.40228 -0.39745 -0.39458 -0.37545 -0.37307 -0.37080 -0.36717 -0.36052 -0.34845 -0.33017 -0.30007 -0.28204 -0.26669 -0.26216 -0.26010 -0.25590 -0.24919 -0.22860 -0.05719 -0.02117 -0.01504 -0.01179 -0.00419 -0.00082 0.00720 0.00977 0.01567 0.02525 0.02767 0.03175 0.03487 0.03951 0.04320 0.04724 0.05316 0.05379 0.05712 0.05862 0.06557 0.06833 0.07166 0.07865 0.08305 0.08815 0.09089 0.09624 0.10100 0.10514 0.10799 0.11230 0.11794 0.12106 0.12517 0.12697 0.12795 0.13038 0.13480 0.13637 0.14202 0.14486 0.14702 0.14972 0.15303 0.15890 0.16017 0.16506 0.16669 0.16921 0.17367 0.17728 0.17893 0.18355 0.18702 0.18967 0.19311 0.19830 0.20118 0.20238 0.20407 0.20538 0.20692 0.20935 0.21463 0.21541 0.21799 0.22454 0.22642 0.22797 0.23080 0.23723 0.24256 0.24392 0.24555 0.24725 0.24814 0.25494 0.25774 0.26009 0.26466 0.26844 0.27010 0.27092 0.27364 0.27829 0.27998 0.28403 0.29000 0.29495 0.29988 0.30319 0.30845 0.31153 0.31524 0.31896 0.32395 0.32831 0.32962 0.33292 0.33976 0.34137 0.34601 0.35285 0.35542 0.35790 0.36451 0.37027 0.38404 0.38576 0.39341 0.39581 0.39746 0.40483 0.41104 0.41808 0.43133 0.43183 0.43612 0.45107 0.46012 0.46864 0.47316 0.48137 0.49034 0.49609 0.50485 0.50935 0.51914 0.52161 0.52592 0.53316 0.53643 0.54447 0.55024 0.55276 0.55461 0.56317 0.56860 0.57983 0.58141 0.58641 0.58967 0.60011 0.60161 0.60805 0.62468 0.63027 0.63230 0.63747 0.64864 0.65350 0.65907 0.66421 0.66736 0.67564 0.68479 0.68929 0.69134 0.70156 0.70598 0.70723 0.71130 0.71618 0.72042 0.72658 0.73141 0.73304 0.73877 0.74376 0.74571 0.75186 0.76244 0.76591 0.76766 0.77831 0.78275 0.79699 0.80175 0.80819 0.82106 0.82938 0.83354 0.83732 0.84523 0.85276 0.85797 0.86335 0.87013 0.88477 0.89124 0.89279 0.90138 0.91344 0.91885 0.92299 0.94494 0.94944 0.95386 0.96474 0.97202 0.97797 0.99513 1.00551 1.01430 1.01971 1.03186 1.04238 1.04400 1.05618 1.06191 1.06599 1.06900 1.08569 1.09472 1.10216 1.10998 1.11885 1.12189 1.12918 1.14320 1.15715 1.16747 1.17758 1.19184 1.20139 1.21762 1.23323 1.24687 1.25679 1.28661 1.29762 1.30817 1.31170 1.31747 1.34062 1.37264 1.38107 1.39208 1.40492 1.41363 1.42773 1.42919 1.43609 1.45407 1.47006 1.48591 1.49512 1.50786 1.51252 1.51922 1.52758 1.53976 1.54574 1.55346 1.56120 1.56354 1.56695 1.56909 1.57242 1.58050 1.58248 1.59253 1.59653 1.60418 1.61184 1.62029 1.64615 1.64894 1.65797 1.66208 1.66825 1.67495 1.68482 1.69767 1.71510 1.71903 1.72343 1.74208 1.74680 1.74889 1.75799 1.76800 1.77655 1.79526 1.79950 1.80776 1.81930 1.82810 1.83748 1.85028 1.86811 1.87097 1.88711 1.90458 1.91580 1.92805 1.93143 1.94126 1.94442 1.95306 1.95977 1.96646 1.97139 1.97588 1.98278 1.99877 2.00467 2.01160 2.01663 2.03430 2.04117 2.04378 2.06552 2.07304 2.08557 2.09647 2.10470 2.11257 2.12728 2.13758 2.14442 2.14915 2.18016 2.18758 2.22925 2.24799 2.25790 2.28230 2.30570 2.33265 2.34500 2.35304 2.37229 2.37688 2.40298 2.41043 2.41842 2.42247 2.42619 2.42973 2.45120 2.45194 2.47697 2.48558 2.48849 2.48894 2.52262 2.53411 2.56807 2.57039 2.58183 2.60212 2.62885 2.63866 2.65525 2.65692 2.66908 2.67789 2.70062 2.70341 2.70726 2.71800 2.72533 2.73219 2.73839 2.74960 2.75495 2.76123 2.77528 2.78071 2.79343 2.80485 2.81034 2.81553 2.81866 2.82310 2.83621 2.84703 2.85414 2.85692 2.87774 2.88927 2.90581 2.91695 2.93379 2.94148 2.94568 2.95522 2.97400 2.97810 2.99347 3.00429 3.01560 3.03627 3.06699 3.08151 3.10214 3.11933 3.12997 3.14003 3.15316 3.18518 3.19541 3.21790 3.24503 3.28685 3.30850 3.33758 3.35902 3.38220 3.39078 3.39774 3.43007 3.43742 3.45505 3.52399 3.54182 3.54845 3.55566 3.58450 3.60872 3.65582 3.65984 3.67115 3.71506 3.76164 3.77191 3.77857 3.81565 3.83532 3.89488 3.94918 3.98413 3.99864 4.01825 4.03542 4.03721 4.08913 4.10615 4.15072 4.16977 4.18362 4.20694 4.25230 4.32137 4.36383 4.69899 4.84943 4.85400 4.86822 4.98316 5.03818 5.16544 5.22602 5.30383 5.47811 5.49987 5.74170 5.85066 5.90146 23.61703 23.62984 23.87635 23.91174 23.92884 23.94328 23.95491 23.96090 23.98165 23.98422 24.07122 24.08004 24.09686 24.10673 24.19071 24.19995 35.55266 35.63722 49.91637 50.00213 50.06371 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.092897 0.159135 -0.242873 -0.109868 -0.355410 0.806816 -0.631269 -0.092125 0.738333 -0.137793 -0.470564 -0.214605 -0.193922 -0.858860 -0.009724 0.310019 -0.245516 -0.453146 -0.063650 -0.195827 -0.240979 0.134674 0.147676 0.125829 0.128698 0.122032 0.174048 0.127938 0.129444 0.272708 0.123939 0.133097 0.159766 0.173438 0.158513 0.151435 0.145696 -0.00000 -1.4473 0.8249 1.6589 2.3510 -104.0217 -110.1525 -123.6892 -3.0280 -2.0073 4.2345 8.5995 2.4686 -11.0681 -3.0280 -2.0073 4.2345 -58.5328 35.9107 24.6668 -28.5612 13.7215 21.1767 -5.7521 6.6492 -11.6076 -9.6329 -4570.4023 -2309.5105 -839.1435 35.1685 -124.4975 -56.2087 25.0246 -24.7937 -7.1541 -1332.4505 -894.0430 -587.1238 19.9125 2.5460 -2.7666 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON19 APULGAR 2024-10-08T00:00:00.000 0 Wavefunction metominostrobin_E CONF20 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-954.7509365 RMSD=6.242e-09 Dipole=0.0897881,0.9127449,-0.1198185 Quadrupole=0.6030783,4.4110842,-5.0141625,-0.6320099,3.0286936,6.4134419 PG=C01 [X(C16H16N2O3)] 0 -0.1166682254 -0.072797047 -1.2016674626 0 2.1114384157 2.8457980497 1.1114088487 0 -1.2250748344 -0.2727352472 1.621123609 0 -1.8438781126 1.9070666224 1.4218475779 0 0.7925574494 2.5163856544 1.3798861989 0 1.3970361848 0.2523311145 0.5852661359 0 1.0125587096 -0.493384432 -0.5353107385 0 2.6032532774 -0.0591709705 1.2205039489 0 0.4914122345 1.3019007043 1.0998803559 0 1.7965146933 -1.5490186866 -0.9970911747 0 3.390575778 -1.1124741648 0.7695147807 0 2.9815448033 -1.8579775507 -0.337215396 0 -0.9710611193 -1.0169047465 -1.7528512768 0 -0.9416229889 0.8981604641 1.4062621133 0 -1.3762013569 -0.8242948198 -3.0695417599 0 -1.4578781671 -2.0777487847 -0.9913182894 0 -2.2827252715 -1.7172488081 -3.6397163011 0 -2.3563583388 -2.9664397724 -1.5762830363 0 -2.7705740464 -2.7923776098 -2.8980275383 0 -3.2285556308 1.6830029207 1.80112539 0 2.3336203794 4.2226277759 1.4227938843 0 2.9071802856 0.5232045354 2.0805106951 0 1.4758368433 -2.1118176136 -1.8646344984 0 4.3161652589 -1.3534146713 1.2784938388 0 3.5926133874 -2.678328285 -0.6964249381 0 -0.9789757489 0.0164366145 -3.6252021955 0 -1.1514602986 -2.1717165245 0.0422622958 0 -2.6020390195 -1.5734570363 -4.6657800968 0 -2.7439542562 -3.79227026 -0.9903372742 0 -1.4868485859 2.8466187088 1.3339351951 0 -3.4725226956 -3.4872857656 -3.3442633825 0 -3.8408688581 2.5009055443 1.4197543546 0 -3.3491125965 1.6194945939 2.8880255278 0 -3.5712069748 0.7440963641 1.3657283229 0 3.3834410963 4.4034678801 1.1924113793 0 2.1426659942 4.4176862577 2.4819544896 0 1.7006152199 4.8675963524 0.8063411741 Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H16N2O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1167,-.0728,-1.2017;2.1114,2.8458,1.1114;-1.2251,-.2727,1.6211;-1.8439,1.9071,1.4218;.7926,2.5164,1.3799;1.397,.2523,.5853;1.0126,-.4934,-.5353;2.6033,-.0592,1.2205;.4914,1.3019,1.0999;1.7965,-1.549,-.9971;3.3906,-1.1125,.7695;2.9815,-1.858,-.3372;-.9711,-1.0169,-1.7529;-.9416,.8982,1.4063;-1.3762,-.8243,-3.0695;-1.4579,-2.0777,-.9913;-2.2827,-1.7172,-3.6397;-2.3564,-2.9664,-1.5763;-2.7706,-2.7924,-2.898;-3.2286,1.683,1.8011;2.3336,4.2226,1.4228;2.9072,.5232,2.0805;1.4758,-2.1118,-1.8646;4.3162,-1.3534,1.2785;3.5926,-2.6783,-.6964;-.979,.0164,-3.6252;-1.1515,-2.1717,.0423;-2.602,-1.5735,-4.6658;-2.744,-3.7923,-.9903;-1.4868,2.8466,1.3339;-3.4725,-3.4873,-3.3443;-3.8409,2.5009,1.4198;-3.3491,1.6195,2.888;-3.5712,.7441,1.3657;3.3834,4.4035,1.1924;2.1427,4.4177,2.482;1.7006,4.8676,.8063; 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 metominostrobin_E CONF20 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 579 A 558 A 558 884 579 75 75 1643.9675935449 37 37 37 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 -0.0354499037 0.000000 4.339698 0.000000 3.039192 4.595365 0.000000 3.712943 4.077023 2.274679 0.000000 3.767622 1.385655 3.450830 2.706256 0.000000 2.364348 2.741034 2.867780 3.733838 2.474421 0.000000 1.376982 3.881928 3.115429 4.213296 3.574227 1.399860 0.000000 3.642125 2.948326 3.855153 4.866581 3.152382 1.398399 2.408679 0.000000 2.748941 2.237909 2.386944 2.433818 1.282211 1.478709 2.483645 2.515341 0.000000 2.425150 4.884605 4.196898 5.572096 4.815129 2.430699 1.393625 2.790735 3.772045 0.000000 4.155388 4.173847 4.768084 6.078048 4.504539 2.422982 2.782231 1.390221 3.787281 2.419194 0.000000 3.678732 4.998110 4.903441 6.368247 5.184125 2.795540 2.403802 2.409419 4.272100 1.391110 1.395684 0.000000 1.387491 5.711940 3.464393 4.403423 5.040688 3.561690 2.385629 4.746980 3.956484 2.917841 5.039379 4.281883 0.000000 2.902517 3.633375 1.223727 1.353587 2.372073 2.561339 3.086248 3.676566 1.520022 4.388871 4.818303 5.101691 3.694366 0.000000 2.374895 6.566092 4.725399 5.277465 5.971689 4.712493 3.498286 5.901353 5.039124 3.858290 6.127281 5.246338 1.391011 4.815447 0.000000 2.421347 6.434500 3.183885 4.674518 5.638541 4.008170 2.970052 5.045751 4.426610 3.297069 5.247837 4.492730 1.393669 3.856287 2.428339 0.000000 3.652411 7.918539 5.557129 6.240807 7.251030 5.938886 4.689784 7.088283 6.266967 4.863329 7.210646 6.216016 2.402333 5.839591 1.394364 2.797203 0.000000 3.678276 7.808137 4.331196 5.744779 6.979684 5.396365 4.306881 6.393119 5.787087 4.426161 6.478210 5.590813 2.398106 5.082537 2.789142 1.392560 2.413225 0.000000 4.161367 8.467506 5.399990 6.450183 7.692816 6.226762 5.017957 7.301420 6.586876 5.100765 7.364286 6.365354 2.775244 5.957520 2.418066 2.422685 1.394274 1.396023 0.000000 4.667273 5.508479 2.805574 1.453062 4.128113 4.992117 5.308733 6.114106 3.804621 6.597523 7.258913 7.461661 5.001653 2.449889 5.782833 5.007624 6.485296 5.812481 6.505445 0.000000 5.598427 1.428981 5.736892 4.776329 2.299560 4.164360 5.274481 4.295046 3.468235 6.281419 5.477887 6.363270 6.961203 4.666859 7.708131 7.739389 9.067623 9.092472 9.691883 6.126225 0.000000 4.502396 2.639470 4.233213 4.992141 2.989193 2.142350 3.386084 1.082194 2.721018 3.872896 2.151238 3.394254 5.666335 3.925365 6.832727 5.937578 8.042123 7.297575 8.247171 6.250635 3.800960 0.000000 2.670806 5.817111 4.777830 6.162216 5.693334 3.405499 2.145007 3.873307 4.627193 1.082686 3.406414 2.159769 2.683028 5.059925 3.353153 3.061131 4.175331 3.936908 4.423016 7.068930 7.188058 4.955427 0.000000 5.238434 4.745748 5.656024 6.971185 5.234639 3.402984 3.865664 2.147672 4.659543 3.400763 1.083433 2.155531 6.103856 5.721036 7.182508 6.246302 8.238114 7.434660 8.350798 8.149588 5.919760 2.479953 4.303707 0.000000 4.561012 5.998176 5.862425 7.420806 6.255912 3.879698 3.384763 3.393145 5.355967 2.142828 2.154460 1.084164 4.970261 6.145882 5.810184 5.094617 6.641253 6.020583 6.734257 8.472739 7.327984 4.293134 2.483222 2.485805 0.000000 2.573919 6.323878 5.260049 5.458502 5.868474 4.840364 3.711274 6.026521 5.112814 4.130492 6.299282 5.478139 2.138587 5.108274 1.083225 3.398868 2.169248 3.872054 3.409992 6.105988 7.358505 6.922007 3.695290 7.345832 6.061264 0.000000 2.650211 6.079888 2.470699 4.361097 5.248499 3.558889 2.798815 4.466428 3.985424 3.187250 4.720274 4.162231 2.142094 3.365809 3.398438 1.082132 3.878565 2.168652 3.413510 4.718770 7.412105 5.281062 3.246927 5.665052 4.827893 4.274115 0.000000 4.519859 8.667329 6.566054 7.053231 8.049856 6.848328 5.593983 8.002279 7.147025 5.727753 8.103479 7.070632 3.384523 6.762808 2.147533 3.881377 1.084179 3.397904 2.153862 7.267594 9.748131 8.958790 4.976477 9.123835 7.439774 2.498980 4.962636 0.000000 4.558703 8.488588 4.638302 6.253896 7.610783 5.999094 5.020068 6.885962 6.386484 5.064393 6.921766 6.078601 3.380419 5.567066 3.873334 2.143263 3.396712 1.084232 2.154014 6.164878 9.789972 7.745241 4.625468 7.806465 6.440446 4.956199 2.495695 4.295597 0.000000 4.102397 3.605161 3.143465 1.008938 2.303662 3.950649 4.571295 5.018507 2.520804 5.961190 6.307318 6.700187 4.972032 2.024597 5.733974 5.445828 6.797023 6.558740 7.166292 2.146116 4.061684 5.026243 6.602609 7.163681 7.774853 5.732444 5.192744 7.535072 7.145446 0.000000 5.245113 9.546810 6.327671 7.380199 8.749432 7.289619 6.080264 8.336913 7.641957 6.085134 8.346557 7.304243 3.859104 6.942988 3.400229 3.403225 2.153124 2.154729 1.083861 7.298385 10.764706 9.285086 5.344855 9.305211 7.588255 4.309614 4.311219 2.483322 2.482901 8.120763 0.000000 5.231201 5.970259 3.817854 2.083416 4.633624 5.760912 6.028583 6.936887 4.506505 7.350042 8.110063 8.284451 5.538611 3.312793 6.106171 5.697016 6.768965 6.408734 6.914305 1.090567 6.410043 7.062865 7.767354 9.022912 9.303727 6.309882 5.564513 7.427574 6.827578 2.380818 7.660939 0.000000 5.480706 5.871780 3.114018 2.120874 4.498036 5.449566 5.933605 6.405404 4.248289 7.184086 7.574638 7.910260 5.843241 2.917525 6.734768 5.682929 7.408269 6.476605 7.299160 1.095408 6.420020 6.402744 7.732439 8.377665 8.916677 7.114034 5.225067 8.234867 6.685440 2.718282 8.058279 1.781721 0.000000 4.380944 6.064181 2.569729 2.083102 4.709952 5.053157 5.114315 6.228185 4.109342 6.297121 7.229713 7.253231 4.425768 2.634405 5.191293 4.240830 5.724760 4.888698 5.597077 1.090195 6.853497 6.521442 6.638083 8.161973 8.202792 5.670850 4.013565 6.533715 5.178225 2.960770 6.332326 1.778206 1.770039 0.000000 6.165981 2.012682 6.579444 5.797372 3.210748 4.641806 5.708351 4.530411 4.241711 6.537917 5.532134 6.458094 7.550940 5.571274 8.255177 8.379333 9.639402 9.743023 10.314252 7.175651 1.089910 4.008988 7.445363 5.832588 7.332346 7.841309 8.069772 10.289218 10.463245 5.115030 11.395159 7.474094 7.480167 7.860545 0.000000 6.232022 2.085714 5.838044 4.829034 2.579204 4.637195 5.873640 4.673933 3.787465 6.915573 5.922196 6.930757 7.560665 4.801772 8.407134 8.198672 9.731206 9.551745 10.250325 6.065644 1.093770 3.989063 7.872224 6.283154 7.909353 8.149418 7.760386 10.464040 10.165592 4.118201 11.312106 6.372206 6.176925 6.884008 1.789594 0.000000 5.634013 2.085548 5.970472 4.659079 2.584901 4.630519 5.568983 5.025865 3.776576 6.665922 6.214384 6.941314 6.950876 4.806012 7.542340 7.838717 8.887891 9.138274 9.611924 5.952139 1.093935 4.685408 7.476420 6.764984 7.923316 7.095952 7.633484 9.483887 9.898259 3.810857 10.667377 6.056859 6.354788 6.716269 1.787839 1.790393 0.000000 C16H16N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7534,-.2412,.7987;-3.5833,-.1747,.9455;-.1081,1.3048,-1.6721;-1.0803,2.8064,-.267;-2.8299,.8526,.4006;-1.2428,-.9239,-.2686;.0632,-1.229,.1325;-2.0264,-1.9332,-.8367;-1.7326,.4652,-.1379;.5912,-2.5049,-.0561;-1.5076,-3.2081,-1.0321;-.1966,-3.489,-.6444;2.1166,-.1006,.5814;-.8926,1.5635,-.7692;2.9369,.0054,1.6997;2.6323,.0007,-.7094;4.3048,.2095,1.5229;4.0015,.1963,-.8711;4.8414,.2999,.2392;-.4221,3.9667,-.8432;-4.7614,.3639,1.5487;-3.0398,-1.7018,-1.1376;1.605,-2.7148,.2608;-2.1197,-3.9782,-1.4863;.2129,-4.4821,-.7905;2.4956,-.0726,2.6859;1.9575,-.0457,-1.5541;4.95,.2921,2.3903;4.4114,.2807,-1.8714;-1.8246,2.9254,.4036;5.9055,.4551,.104;-.4174,4.7754,-.1116;-.9228,4.3092,-1.7553;.6055,3.7056,-1.0971;-5.2993,-.4964,1.9468;-5.3767,.881,.8068;-4.5035,1.0501,2.3606; 0.4321751 0.2348208 0.1809753 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= 558 RedAO= T EigKep= 1.27D-06 NBF= 558 NBsUse= 557 1.00D-06 EigRej= 6.88D-07 NBFU= 557 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= 578 578 578 578 578 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -954.750936508217 -954.750936508193 0.000000000023 -954.750936508 2 9.508478585006e+02 -5.514942395226e+03 1.965411456576e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414896100 LenY= 1414560280 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.0138 308.90 0.1103 0.000 75 76 0.69002 -954.603433659 2 Singlet-A 4.4478 278.75 0.0166 0.000 70 76 0.44002 71 76 0.33079 72 76 -0.26909 73 76 0.16434 74 76 0.22861 3 Singlet-A 4.6476 266.77 0.0585 0.000 70 76 -0.15765 72 76 0.17512 74 76 0.62663 75 77 -0.14623 4 Singlet-A 4.7788 259.45 0.0075 0.000 70 76 -0.20163 71 76 -0.11947 72 76 -0.10241 73 76 0.61276 75 77 -0.17527 5 Singlet-A 4.8428 256.02 0.0447 0.000 70 76 -0.21592 71 76 0.51254 72 76 0.31220 73 76 0.15346 75 77 0.18293 6 Singlet-A 4.9047 252.78 0.0405 0.000 70 76 -0.17591 71 76 -0.10909 72 76 -0.25034 74 76 0.14625 75 77 0.55371 75 78 0.13080 7 Singlet-A 5.0022 247.86 0.0138 0.000 70 76 0.32910 71 76 -0.27686 72 76 0.38970 73 76 0.21872 75 77 0.21369 75 79 -0.19037 8 Singlet-A 5.1396 241.23 0.0426 0.000 70 76 0.13064 72 76 0.22346 72 78 -0.12663 73 77 0.10611 75 78 0.37268 75 79 0.43664 75 80 -0.10063 9 Singlet-A 5.1817 239.27 0.1122 0.000 74 77 0.14559 75 77 -0.10529 75 78 0.53928 75 79 -0.36811 10 Singlet-A 5.3028 233.81 0.0049 0.000 68 76 0.62073 69 76 -0.21248 74 77 0.11857 PT20677.100S Tue Oct 8 10:00:44 2024 -19.18039 -19.16494 -19.09089 -14.37967 -14.34024 -10.27795 -10.24474 -10.23578 -10.23093 -10.22618 -10.20371 -10.19261 -10.18387 -10.18355 -10.17941 -10.17912 -10.17766 -10.17631 -10.17586 -10.17421 -10.17213 -1.10892 -1.08586 -1.04392 -0.93092 -0.89770 -0.86703 -0.85403 -0.77572 -0.76284 -0.75269 -0.73472 -0.72914 -0.69423 -0.64843 -0.64299 -0.61697 -0.60508 -0.58922 -0.57819 -0.55450 -0.53530 -0.52936 -0.50172 -0.49198 -0.47924 -0.47690 -0.47485 -0.47061 -0.45589 -0.45350 -0.44561 -0.43894 -0.42973 -0.41974 -0.41137 -0.40585 -0.40228 -0.39745 -0.39458 -0.37545 -0.37307 -0.37080 -0.36717 -0.36052 -0.34845 -0.33017 -0.30007 -0.28204 -0.26669 -0.26216 -0.26010 -0.25590 -0.24919 -0.22860 -0.05719 -0.02117 -0.01504 -0.01179 -0.00419 -0.00082 0.00720 0.00977 0.01567 0.02525 0.02767 0.03175 0.03487 0.03951 0.04320 0.04724 0.05316 0.05379 0.05712 0.05862 0.06557 0.06833 0.07166 0.07865 0.08305 0.08815 0.09089 0.09624 0.10100 0.10514 0.10799 0.11230 0.11794 0.12106 0.12517 0.12697 0.12795 0.13038 0.13480 0.13637 0.14202 0.14486 0.14702 0.14972 0.15303 0.15890 0.16017 0.16506 0.16669 0.16921 0.17367 0.17728 0.17893 0.18355 0.18702 0.18967 0.19311 0.19830 0.20118 0.20238 0.20407 0.20538 0.20692 0.20935 0.21463 0.21541 0.21799 0.22454 0.22642 0.22797 0.23080 0.23723 0.24256 0.24392 0.24555 0.24725 0.24814 0.25494 0.25774 0.26009 0.26466 0.26844 0.27010 0.27092 0.27364 0.27829 0.27998 0.28403 0.29000 0.29495 0.29988 0.30319 0.30845 0.31153 0.31524 0.31896 0.32395 0.32831 0.32962 0.33292 0.33976 0.34137 0.34601 0.35285 0.35542 0.35790 0.36451 0.37027 0.38404 0.38576 0.39341 0.39581 0.39746 0.40483 0.41104 0.41808 0.43133 0.43183 0.43612 0.45107 0.46012 0.46864 0.47316 0.48137 0.49034 0.49609 0.50485 0.50935 0.51914 0.52161 0.52592 0.53316 0.53643 0.54447 0.55024 0.55276 0.55461 0.56317 0.56860 0.57983 0.58141 0.58641 0.58967 0.60011 0.60161 0.60805 0.62468 0.63027 0.63230 0.63747 0.64864 0.65350 0.65907 0.66421 0.66736 0.67564 0.68479 0.68929 0.69134 0.70156 0.70598 0.70723 0.71130 0.71618 0.72042 0.72658 0.73141 0.73304 0.73877 0.74376 0.74571 0.75186 0.76244 0.76591 0.76766 0.77831 0.78275 0.79699 0.80175 0.80819 0.82106 0.82938 0.83354 0.83732 0.84523 0.85276 0.85797 0.86335 0.87013 0.88477 0.89124 0.89279 0.90138 0.91344 0.91885 0.92299 0.94494 0.94944 0.95386 0.96474 0.97202 0.97797 0.99513 1.00551 1.01430 1.01971 1.03186 1.04238 1.04400 1.05618 1.06191 1.06599 1.06900 1.08569 1.09472 1.10216 1.10998 1.11885 1.12189 1.12918 1.14320 1.15715 1.16747 1.17758 1.19184 1.20139 1.21762 1.23323 1.24687 1.25679 1.28661 1.29762 1.30817 1.31170 1.31747 1.34062 1.37264 1.38107 1.39208 1.40492 1.41363 1.42773 1.42919 1.43609 1.45407 1.47006 1.48591 1.49512 1.50786 1.51252 1.51922 1.52758 1.53976 1.54574 1.55346 1.56120 1.56354 1.56695 1.56909 1.57242 1.58050 1.58248 1.59253 1.59653 1.60418 1.61184 1.62029 1.64615 1.64894 1.65797 1.66208 1.66825 1.67495 1.68482 1.69767 1.71510 1.71903 1.72343 1.74208 1.74680 1.74889 1.75799 1.76800 1.77655 1.79526 1.79950 1.80776 1.81930 1.82810 1.83748 1.85028 1.86811 1.87097 1.88711 1.90458 1.91580 1.92805 1.93143 1.94126 1.94442 1.95306 1.95977 1.96646 1.97139 1.97588 1.98278 1.99877 2.00467 2.01160 2.01663 2.03430 2.04117 2.04378 2.06552 2.07304 2.08557 2.09647 2.10470 2.11257 2.12728 2.13758 2.14442 2.14915 2.18016 2.18758 2.22925 2.24799 2.25790 2.28230 2.30570 2.33265 2.34500 2.35304 2.37229 2.37688 2.40298 2.41043 2.41842 2.42247 2.42619 2.42973 2.45120 2.45194 2.47697 2.48558 2.48849 2.48894 2.52262 2.53411 2.56807 2.57039 2.58183 2.60212 2.62885 2.63866 2.65525 2.65692 2.66908 2.67789 2.70062 2.70341 2.70726 2.71800 2.72533 2.73219 2.73839 2.74960 2.75495 2.76123 2.77528 2.78071 2.79343 2.80485 2.81034 2.81553 2.81866 2.82310 2.83621 2.84703 2.85414 2.85692 2.87774 2.88927 2.90581 2.91695 2.93379 2.94148 2.94568 2.95522 2.97400 2.97810 2.99347 3.00429 3.01560 3.03627 3.06699 3.08151 3.10214 3.11933 3.12997 3.14003 3.15316 3.18518 3.19541 3.21790 3.24503 3.28685 3.30850 3.33758 3.35902 3.38220 3.39078 3.39774 3.43007 3.43742 3.45505 3.52399 3.54182 3.54845 3.55566 3.58450 3.60872 3.65582 3.65984 3.67115 3.71506 3.76164 3.77191 3.77857 3.81565 3.83532 3.89488 3.94918 3.98413 3.99864 4.01825 4.03542 4.03721 4.08913 4.10615 4.15072 4.16977 4.18362 4.20694 4.25230 4.32137 4.36383 4.69899 4.84943 4.85400 4.86822 4.98316 5.03818 5.16544 5.22602 5.30383 5.47811 5.49987 5.74170 5.85066 5.90146 23.61703 23.62984 23.87635 23.91174 23.92884 23.94328 23.95491 23.96090 23.98165 23.98422 24.07122 24.08004 24.09686 24.10673 24.19071 24.19995 35.55266 35.63722 49.91637 50.00213 50.06371 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.092897 0.159135 -0.242873 -0.109868 -0.355410 0.806816 -0.631269 -0.092125 0.738333 -0.137793 -0.470564 -0.214605 -0.193922 -0.858860 -0.009724 0.310019 -0.245516 -0.453146 -0.063650 -0.195827 -0.240979 0.134674 0.147676 0.125829 0.128698 0.122032 0.174048 0.127938 0.129444 0.272708 0.123939 0.133097 0.159766 0.173438 0.158513 0.151435 0.145696 -0.00000 -1.4473 0.8249 1.6589 2.3510 -104.0217 -110.1525 -123.6892 -3.0280 -2.0073 4.2345 8.5995 2.4686 -11.0681 -3.0280 -2.0073 4.2345 -58.5328 35.9107 24.6668 -28.5612 13.7215 21.1767 -5.7521 6.6492 -11.6076 -9.6329 -4570.4023 -2309.5105 -839.1435 35.1685 -124.4975 -56.2087 25.0246 -24.7937 -7.1541 -1332.4505 -894.0430 -587.1238 19.9125 2.5460 -2.7666 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON19 APULGAR 2024-10-08T00:00:00.000 0 Electronic spectrum metominostrobin_E CONF20 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-954.7509365 RMSD=6.270e-09 PG=C01 [X(C16H16N2O3)] 0 -0.1166682254 -0.072797047 -1.2016674626 0 2.1114384157 2.8457980497 1.1114088487 0 -1.2250748344 -0.2727352472 1.621123609 0 -1.8438781126 1.9070666224 1.4218475779 0 0.7925574494 2.5163856544 1.3798861989 0 1.3970361848 0.2523311145 0.5852661359 0 1.0125587096 -0.493384432 -0.5353107385 0 2.6032532774 -0.0591709705 1.2205039489 0 0.4914122345 1.3019007043 1.0998803559 0 1.7965146933 -1.5490186866 -0.9970911747 0 3.390575778 -1.1124741648 0.7695147807 0 2.9815448033 -1.8579775507 -0.337215396 0 -0.9710611193 -1.0169047465 -1.7528512768 0 -0.9416229889 0.8981604641 1.4062621133 0 -1.3762013569 -0.8242948198 -3.0695417599 0 -1.4578781671 -2.0777487847 -0.9913182894 0 -2.2827252715 -1.7172488081 -3.6397163011 0 -2.3563583388 -2.9664397724 -1.5762830363 0 -2.7705740464 -2.7923776098 -2.8980275383 0 -3.2285556308 1.6830029207 1.80112539 0 2.3336203794 4.2226277759 1.4227938843 0 2.9071802856 0.5232045354 2.0805106951 0 1.4758368433 -2.1118176136 -1.8646344984 0 4.3161652589 -1.3534146713 1.2784938388 0 3.5926133874 -2.678328285 -0.6964249381 0 -0.9789757489 0.0164366145 -3.6252021955 0 -1.1514602986 -2.1717165245 0.0422622958 0 -2.6020390195 -1.5734570363 -4.6657800968 0 -2.7439542562 -3.79227026 -0.9903372742 0 -1.4868485859 2.8466187088 1.3339351951 0 -3.4725226956 -3.4872857656 -3.3442633825 0 -3.8408688581 2.5009055443 1.4197543546 0 -3.3491125965 1.6194945939 2.8880255278 0 -3.5712069748 0.7440963641 1.3657283229 0 3.3834410963 4.4034678801 1.1924113793 0 2.1426659942 4.4176862577 2.4819544896 0 1.7006152199 4.8675963524 0.8063411741 Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H16N2O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1167,-.0728,-1.2017;2.1114,2.8458,1.1114;-1.2251,-.2727,1.6211;-1.8439,1.9071,1.4218;.7926,2.5164,1.3799;1.397,.2523,.5853;1.0126,-.4934,-.5353;2.6033,-.0592,1.2205;.4914,1.3019,1.0999;1.7965,-1.549,-.9971;3.3906,-1.1125,.7695;2.9815,-1.858,-.3372;-.9711,-1.0169,-1.7529;-.9416,.8982,1.4063;-1.3762,-.8243,-3.0695;-1.4579,-2.0777,-.9913;-2.2827,-1.7172,-3.6397;-2.3564,-2.9664,-1.5763;-2.7706,-2.7924,-2.898;-3.2286,1.683,1.8011;2.3336,4.2226,1.4228;2.9072,.5232,2.0805;1.4758,-2.1118,-1.8646;4.3162,-1.3534,1.2785;3.5926,-2.6783,-.6964;-.979,.0164,-3.6252;-1.1515,-2.1717,.0423;-2.602,-1.5735,-4.6658;-2.744,-3.7923,-.9903;-1.4868,2.8466,1.3339;-3.4725,-3.4873,-3.3443;-3.8409,2.5009,1.4198;-3.3491,1.6195,2.888;-3.5712,.7441,1.3657;3.3834,4.4035,1.1924;2.1427,4.4177,2.482;1.7006,4.8676,.8063; 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 metominostrobin_E CONF20 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1089 A 963 A 963 1394 1089 75 75 1643.9675935449 37 37 37 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 -0.0354499037 0.000000 4.339698 0.000000 3.039192 4.595365 0.000000 3.712943 4.077023 2.274679 0.000000 3.767622 1.385655 3.450830 2.706256 0.000000 2.364348 2.741034 2.867780 3.733838 2.474421 0.000000 1.376982 3.881928 3.115429 4.213296 3.574227 1.399860 0.000000 3.642125 2.948326 3.855153 4.866581 3.152382 1.398399 2.408679 0.000000 2.748941 2.237909 2.386944 2.433818 1.282211 1.478709 2.483645 2.515341 0.000000 2.425150 4.884605 4.196898 5.572096 4.815129 2.430699 1.393625 2.790735 3.772045 0.000000 4.155388 4.173847 4.768084 6.078048 4.504539 2.422982 2.782231 1.390221 3.787281 2.419194 0.000000 3.678732 4.998110 4.903441 6.368247 5.184125 2.795540 2.403802 2.409419 4.272100 1.391110 1.395684 0.000000 1.387491 5.711940 3.464393 4.403423 5.040688 3.561690 2.385629 4.746980 3.956484 2.917841 5.039379 4.281883 0.000000 2.902517 3.633375 1.223727 1.353587 2.372073 2.561339 3.086248 3.676566 1.520022 4.388871 4.818303 5.101691 3.694366 0.000000 2.374895 6.566092 4.725399 5.277465 5.971689 4.712493 3.498286 5.901353 5.039124 3.858290 6.127281 5.246338 1.391011 4.815447 0.000000 2.421347 6.434500 3.183885 4.674518 5.638541 4.008170 2.970052 5.045751 4.426610 3.297069 5.247837 4.492730 1.393669 3.856287 2.428339 0.000000 3.652411 7.918539 5.557129 6.240807 7.251030 5.938886 4.689784 7.088283 6.266967 4.863329 7.210646 6.216016 2.402333 5.839591 1.394364 2.797203 0.000000 3.678276 7.808137 4.331196 5.744779 6.979684 5.396365 4.306881 6.393119 5.787087 4.426161 6.478210 5.590813 2.398106 5.082537 2.789142 1.392560 2.413225 0.000000 4.161367 8.467506 5.399990 6.450183 7.692816 6.226762 5.017957 7.301420 6.586876 5.100765 7.364286 6.365354 2.775244 5.957520 2.418066 2.422685 1.394274 1.396023 0.000000 4.667273 5.508479 2.805574 1.453062 4.128113 4.992117 5.308733 6.114106 3.804621 6.597523 7.258913 7.461661 5.001653 2.449889 5.782833 5.007624 6.485296 5.812481 6.505445 0.000000 5.598427 1.428981 5.736892 4.776329 2.299560 4.164360 5.274481 4.295046 3.468235 6.281419 5.477887 6.363270 6.961203 4.666859 7.708131 7.739389 9.067623 9.092472 9.691883 6.126225 0.000000 4.502396 2.639470 4.233213 4.992141 2.989193 2.142350 3.386084 1.082194 2.721018 3.872896 2.151238 3.394254 5.666335 3.925365 6.832727 5.937578 8.042123 7.297575 8.247171 6.250635 3.800960 0.000000 2.670806 5.817111 4.777830 6.162216 5.693334 3.405499 2.145007 3.873307 4.627193 1.082686 3.406414 2.159769 2.683028 5.059925 3.353153 3.061131 4.175331 3.936908 4.423016 7.068930 7.188058 4.955427 0.000000 5.238434 4.745748 5.656024 6.971185 5.234639 3.402984 3.865664 2.147672 4.659543 3.400763 1.083433 2.155531 6.103856 5.721036 7.182508 6.246302 8.238114 7.434660 8.350798 8.149588 5.919760 2.479953 4.303707 0.000000 4.561012 5.998176 5.862425 7.420806 6.255912 3.879698 3.384763 3.393145 5.355967 2.142828 2.154460 1.084164 4.970261 6.145882 5.810184 5.094617 6.641253 6.020583 6.734257 8.472739 7.327984 4.293134 2.483222 2.485805 0.000000 2.573919 6.323878 5.260049 5.458502 5.868474 4.840364 3.711274 6.026521 5.112814 4.130492 6.299282 5.478139 2.138587 5.108274 1.083225 3.398868 2.169248 3.872054 3.409992 6.105988 7.358505 6.922007 3.695290 7.345832 6.061264 0.000000 2.650211 6.079888 2.470699 4.361097 5.248499 3.558889 2.798815 4.466428 3.985424 3.187250 4.720274 4.162231 2.142094 3.365809 3.398438 1.082132 3.878565 2.168652 3.413510 4.718770 7.412105 5.281062 3.246927 5.665052 4.827893 4.274115 0.000000 4.519859 8.667329 6.566054 7.053231 8.049856 6.848328 5.593983 8.002279 7.147025 5.727753 8.103479 7.070632 3.384523 6.762808 2.147533 3.881377 1.084179 3.397904 2.153862 7.267594 9.748131 8.958790 4.976477 9.123835 7.439774 2.498980 4.962636 0.000000 4.558703 8.488588 4.638302 6.253896 7.610783 5.999094 5.020068 6.885962 6.386484 5.064393 6.921766 6.078601 3.380419 5.567066 3.873334 2.143263 3.396712 1.084232 2.154014 6.164878 9.789972 7.745241 4.625468 7.806465 6.440446 4.956199 2.495695 4.295597 0.000000 4.102397 3.605161 3.143465 1.008938 2.303662 3.950649 4.571295 5.018507 2.520804 5.961190 6.307318 6.700187 4.972032 2.024597 5.733974 5.445828 6.797023 6.558740 7.166292 2.146116 4.061684 5.026243 6.602609 7.163681 7.774853 5.732444 5.192744 7.535072 7.145446 0.000000 5.245113 9.546810 6.327671 7.380199 8.749432 7.289619 6.080264 8.336913 7.641957 6.085134 8.346557 7.304243 3.859104 6.942988 3.400229 3.403225 2.153124 2.154729 1.083861 7.298385 10.764706 9.285086 5.344855 9.305211 7.588255 4.309614 4.311219 2.483322 2.482901 8.120763 0.000000 5.231201 5.970259 3.817854 2.083416 4.633624 5.760912 6.028583 6.936887 4.506505 7.350042 8.110063 8.284451 5.538611 3.312793 6.106171 5.697016 6.768965 6.408734 6.914305 1.090567 6.410043 7.062865 7.767354 9.022912 9.303727 6.309882 5.564513 7.427574 6.827578 2.380818 7.660939 0.000000 5.480706 5.871780 3.114018 2.120874 4.498036 5.449566 5.933605 6.405404 4.248289 7.184086 7.574638 7.910260 5.843241 2.917525 6.734768 5.682929 7.408269 6.476605 7.299160 1.095408 6.420020 6.402744 7.732439 8.377665 8.916677 7.114034 5.225067 8.234867 6.685440 2.718282 8.058279 1.781721 0.000000 4.380944 6.064181 2.569729 2.083102 4.709952 5.053157 5.114315 6.228185 4.109342 6.297121 7.229713 7.253231 4.425768 2.634405 5.191293 4.240830 5.724760 4.888698 5.597077 1.090195 6.853497 6.521442 6.638083 8.161973 8.202792 5.670850 4.013565 6.533715 5.178225 2.960770 6.332326 1.778206 1.770039 0.000000 6.165981 2.012682 6.579444 5.797372 3.210748 4.641806 5.708351 4.530411 4.241711 6.537917 5.532134 6.458094 7.550940 5.571274 8.255177 8.379333 9.639402 9.743023 10.314252 7.175651 1.089910 4.008988 7.445363 5.832588 7.332346 7.841309 8.069772 10.289218 10.463245 5.115030 11.395159 7.474094 7.480167 7.860545 0.000000 6.232022 2.085714 5.838044 4.829034 2.579204 4.637195 5.873640 4.673933 3.787465 6.915573 5.922196 6.930757 7.560665 4.801772 8.407134 8.198672 9.731206 9.551745 10.250325 6.065644 1.093770 3.989063 7.872224 6.283154 7.909353 8.149418 7.760386 10.464040 10.165592 4.118201 11.312106 6.372206 6.176925 6.884008 1.789594 0.000000 5.634013 2.085548 5.970472 4.659079 2.584901 4.630519 5.568983 5.025865 3.776576 6.665922 6.214384 6.941314 6.950876 4.806012 7.542340 7.838717 8.887891 9.138274 9.611924 5.952139 1.093935 4.685408 7.476420 6.764984 7.923316 7.095952 7.633484 9.483887 9.898259 3.810857 10.667377 6.056859 6.354788 6.716269 1.787839 1.790393 0.000000 C16H16N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7534,-.2412,.7987;-3.5833,-.1747,.9455;-.1081,1.3048,-1.6721;-1.0803,2.8064,-.267;-2.8299,.8526,.4006;-1.2428,-.9239,-.2686;.0632,-1.229,.1325;-2.0264,-1.9332,-.8367;-1.7326,.4652,-.1379;.5912,-2.5049,-.0561;-1.5076,-3.2081,-1.0321;-.1966,-3.489,-.6444;2.1166,-.1006,.5814;-.8926,1.5635,-.7692;2.9369,.0054,1.6997;2.6323,.0007,-.7094;4.3048,.2095,1.5229;4.0015,.1963,-.8711;4.8414,.2999,.2392;-.4221,3.9667,-.8432;-4.7614,.3639,1.5487;-3.0398,-1.7018,-1.1376;1.605,-2.7148,.2608;-2.1197,-3.9782,-1.4863;.2129,-4.4821,-.7905;2.4956,-.0726,2.6859;1.9575,-.0457,-1.5541;4.95,.2921,2.3903;4.4114,.2807,-1.8714;-1.8246,2.9254,.4036;5.9055,.4551,.104;-.4174,4.7754,-.1116;-.9228,4.3092,-1.7553;.6055,3.7056,-1.0971;-5.2993,-.4964,1.9468;-5.3767,.881,.8068;-4.5035,1.0501,2.3606; 0.4321751 0.2348208 0.1809753 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= 963 RedAO= T EigKep= 1.03D-06 NBF= 963 NBsUse= 959 1.00D-06 EigRej= 9.51D-07 NBFU= 959 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= 1071 1071 1071 1071 1071 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -954.755842748350 -954.818149422942 -0.062306674592 -954.818168689508 -0.000019266567 -954.818382195831 -0.000213506323 -954.818433026353 -0.000050830522 -954.818439532475 -0.000006506122 -954.818439948615 -0.000000416140 -954.818440020701 -0.000000072086 -954.818440025938 -0.000000005237 -954.818440026753 -0.000000000815 -954.818440026854 -0.000000000101 -954.818440026868 -0.000000000014 -954.818440027 12 9.505337339299e+02 -5.514932838517e+03 1.965648520919e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413187116 LenY= 1412000106 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. PT23890.500S Tue Oct 8 11:45:11 2024 -19.18096 -19.16502 -19.09017 -14.37901 -14.33935 -10.27543 -10.24309 -10.23414 -10.22898 -10.22410 -10.20204 -10.19130 -10.18255 -10.18239 -10.17812 -10.17774 -10.17639 -10.17490 -10.17457 -10.17280 -10.17079 -1.10571 -1.08326 -1.04066 -0.92897 -0.89527 -0.86511 -0.85233 -0.77396 -0.76125 -0.75125 -0.73316 -0.72762 -0.69267 -0.64715 -0.64127 -0.61568 -0.60385 -0.58792 -0.57662 -0.55298 -0.53395 -0.52803 -0.50052 -0.49109 -0.47844 -0.47575 -0.47368 -0.46960 -0.45539 -0.45267 -0.44454 -0.43790 -0.42857 -0.41900 -0.41058 -0.40520 -0.40158 -0.39681 -0.39401 -0.37478 -0.37219 -0.37004 -0.36634 -0.36001 -0.34785 -0.32984 -0.29967 -0.28199 -0.26653 -0.26228 -0.26007 -0.25589 -0.24915 -0.22851 -0.05700 -0.02169 -0.01541 -0.01220 -0.00454 -0.00187 0.00633 0.00860 0.01499 0.02391 0.02664 0.03123 0.03326 0.03809 0.04202 0.04560 0.05204 0.05260 0.05628 0.05731 0.06369 0.06739 0.06991 0.07722 0.08104 0.08736 0.08940 0.09480 0.10094 0.10315 0.10633 0.11048 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0.56441 0.56796 0.57068 0.57302 0.57450 0.57822 0.58277 0.58584 0.58778 0.58991 0.59382 0.59531 0.60250 0.60808 0.60945 0.61404 0.61913 0.62031 0.62461 0.62872 0.63437 0.63634 0.63739 0.64783 0.65206 0.65524 0.65724 0.66107 0.66556 0.66860 0.67263 0.67980 0.68115 0.68462 0.69516 0.69832 0.70017 0.70590 0.71146 0.71778 0.72044 0.72279 0.72733 0.73411 0.74304 0.74498 0.74944 0.75176 0.75817 0.76035 0.76219 0.76881 0.78072 0.78344 0.78650 0.78852 0.79547 0.80094 0.80613 0.81087 0.81709 0.81901 0.82811 0.83543 0.84131 0.84572 0.84659 0.85097 0.86516 0.87041 0.87602 0.88081 0.88661 0.88794 0.89911 0.90414 0.91208 0.92135 0.92870 0.92951 0.93953 0.94282 0.94791 0.95370 0.95932 0.96595 0.97639 0.98616 0.99547 0.99990 1.00431 1.01318 1.01994 1.02594 1.02878 1.03526 1.04126 1.04442 1.05339 1.06079 1.06785 1.07055 1.07402 1.08406 1.09138 1.09171 1.09631 1.10081 1.10701 1.11585 1.12107 1.12338 1.13357 1.13710 1.13943 1.14169 1.14470 1.15448 1.15967 1.16663 1.17149 1.17348 1.17453 1.18916 1.19179 1.19327 1.19575 1.21016 1.21395 1.21477 1.21920 1.22097 1.22386 1.22898 1.23182 1.23668 1.24080 1.24401 1.25116 1.25729 1.25864 1.26153 1.27235 1.27548 1.28051 1.28630 1.29397 1.29597 1.29852 1.30275 1.30710 1.31221 1.31808 1.32074 1.32788 1.32961 1.33230 1.33514 1.33833 1.35105 1.35551 1.35655 1.36134 1.36739 1.36937 1.37286 1.37791 1.38625 1.39257 1.39639 1.39958 1.40358 1.40870 1.41785 1.42102 1.42769 1.43350 1.43451 1.43661 1.44683 1.44962 1.45673 1.45917 1.46782 1.47323 1.47836 1.48684 1.49204 1.49302 1.49751 1.50256 1.50611 1.51028 1.52481 1.53430 1.54515 1.55471 1.55671 1.56213 1.56962 1.57896 1.58940 1.59262 1.59442 1.61860 1.62053 1.62722 1.63813 1.64044 1.65037 1.66060 1.66542 1.67239 1.68312 1.69029 1.69797 1.71847 1.73562 1.74244 1.75081 1.76836 1.77029 1.78460 1.79533 1.80849 1.81502 1.82507 1.83318 1.84489 1.84794 1.87624 1.88311 1.88610 1.89471 1.90109 1.92039 1.93011 1.94413 1.94574 1.95339 1.95929 1.96769 1.98025 1.98444 1.98987 1.99324 2.00376 2.00849 2.01966 2.02969 2.03483 2.03938 2.04471 2.05312 2.06938 2.07417 2.09441 2.10067 2.10679 2.11641 2.11752 2.12267 2.13075 2.14944 2.15238 2.15708 2.15968 2.18072 2.19385 2.21286 2.22664 2.24405 2.25067 2.25849 2.27492 2.28415 2.32174 2.32544 2.36762 2.37213 2.39311 2.40154 2.40723 2.42507 2.43545 2.44471 2.45020 2.47249 2.48180 2.49171 2.49899 2.50721 2.52463 2.53941 2.54589 2.55481 2.57285 2.57550 2.59209 2.61035 2.63447 2.64088 2.66112 2.66653 2.67400 2.68293 2.69719 2.70948 2.71807 2.73136 2.73433 2.75894 2.76963 2.77523 2.78610 2.79497 2.79923 2.80933 2.81027 2.81758 2.82093 2.82744 2.82881 2.84220 2.84928 2.86533 2.86979 2.87399 2.88402 2.89051 2.89814 2.90442 2.90805 2.91408 2.91573 2.91950 2.92335 2.93301 2.93963 2.94713 2.94888 2.95451 2.96471 2.97321 2.98903 2.99096 3.00873 3.02158 3.03239 3.04056 3.05080 3.05743 3.07533 3.07917 3.08577 3.09787 3.10098 3.11472 3.12838 3.13069 3.13722 3.14661 3.16111 3.16924 3.19082 3.19642 3.20330 3.21821 3.22440 3.22767 3.23184 3.24678 3.24991 3.25809 3.25908 3.27231 3.27433 3.28150 3.28931 3.29155 3.30084 3.30322 3.30940 3.31619 3.32612 3.34177 3.35469 3.35682 3.36084 3.36729 3.37046 3.39149 3.39559 3.40364 3.41235 3.42172 3.42566 3.44161 3.44669 3.45532 3.45924 3.46622 3.47451 3.48453 3.49243 3.50630 3.50898 3.52389 3.52714 3.53127 3.54726 3.55142 3.56317 3.58056 3.58532 3.59813 3.60372 3.60831 3.61891 3.62337 3.63151 3.64482 3.65369 3.67546 3.67839 3.68085 3.68325 3.68743 3.69439 3.70699 3.73332 3.73865 3.74300 3.75610 3.76146 3.77225 3.78457 3.79699 3.80006 3.80366 3.80907 3.81318 3.82695 3.84006 3.85532 3.86485 3.87660 3.88962 3.89924 3.91578 3.93953 3.95809 3.96338 4.00073 4.02257 4.03014 4.08274 4.09426 4.09870 4.11310 4.13315 4.14372 4.15532 4.16578 4.16962 4.17519 4.18506 4.18962 4.20251 4.21375 4.21617 4.22553 4.23365 4.23981 4.24647 4.25481 4.26837 4.27246 4.27831 4.28752 4.29302 4.30557 4.30983 4.32434 4.32936 4.33461 4.35217 4.35538 4.36489 4.37324 4.37567 4.37979 4.38854 4.39684 4.40223 4.40849 4.43212 4.44107 4.44913 4.45680 4.46659 4.47035 4.47783 4.48003 4.48572 4.49200 4.49330 4.51077 4.52937 4.53972 4.54319 4.55497 4.56294 4.57134 4.58325 4.59015 4.60165 4.61691 4.62289 4.63889 4.67369 4.69069 4.70704 4.72750 4.75071 4.75673 4.76942 4.78821 4.79599 4.82590 4.84844 4.87210 4.89173 4.89871 4.91207 4.94818 4.96325 4.97902 4.99800 5.01883 5.02766 5.06011 5.07956 5.14767 5.16788 5.18773 5.20353 5.23986 5.27311 5.31949 5.32767 5.36024 5.37532 5.41781 5.45747 5.47288 5.49189 5.50956 5.51163 5.54485 5.62132 5.64196 5.64866 5.66055 5.67228 5.71884 5.73180 5.76656 5.76940 5.79347 5.81152 5.81792 5.82783 5.83925 5.88524 5.91923 5.92973 5.93803 5.94875 5.95395 5.96140 5.99132 6.00518 6.02109 6.05562 6.08380 6.18863 6.21351 6.26492 6.29398 6.33930 6.38150 6.48211 6.50536 6.65317 6.69300 6.80127 6.83916 6.85123 6.92643 7.04929 7.09508 7.09922 7.10292 7.13910 7.15509 7.17870 7.19353 7.19787 7.21237 7.21908 7.26689 7.28468 7.29755 7.30485 7.31439 7.32195 7.32547 7.33266 7.34823 7.35053 7.35558 7.36590 7.37817 7.38638 7.40002 7.43586 7.44381 7.45507 7.47162 7.47332 7.49150 7.51401 7.53307 7.56073 7.56959 7.59193 7.61174 7.63402 7.64572 7.65145 7.68562 7.70717 7.73203 7.80337 7.85453 7.87034 7.87757 7.90844 7.92086 7.94706 7.94930 7.95416 7.96121 7.96743 7.97207 7.98092 7.98601 7.99006 8.02442 8.03301 8.05355 8.06207 8.12481 8.15618 8.21325 8.23832 8.27812 8.29739 8.30389 8.33401 8.39208 8.45437 8.46977 8.49164 8.50529 8.58696 8.68620 8.86375 9.38699 9.40820 10.31196 10.37938 10.45508 10.61230 10.62639 10.84309 11.10205 11.22236 11.25710 11.33946 14.43072 14.47616 14.49429 14.50089 14.52306 14.52656 14.56221 14.69760 14.73390 14.86898 14.87873 15.08051 15.12883 15.14207 15.16315 23.99197 24.09359 24.29736 24.36949 24.96570 24.97011 24.97355 24.98579 25.09037 25.22775 25.38864 25.39569 25.41259 25.41965 25.80037 25.81488 36.12933 36.27091 50.24432 50.33497 50.48614 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.509129 -0.240434 -0.735959 -0.732869 -0.742407 0.578924 0.540980 -0.152841 0.539506 -0.263833 -0.343582 -0.303650 0.783303 0.683905 -0.644870 0.134643 -0.158801 -0.184828 -0.446474 -0.072933 -0.123795 0.139636 0.157024 0.132176 0.132968 0.139659 0.175998 0.132087 0.133675 0.236787 0.130663 0.133440 0.141648 0.168004 0.144011 0.151257 0.146114 -0.00000 -1.4627 0.8004 1.6746 2.3631 -104.7455 -110.3444 -123.4947 -2.8586 -1.9491 4.0787 8.1160 2.5171 -10.6332 -2.8586 -1.9491 4.0787 -58.3939 35.8956 23.8363 -28.1768 12.8754 19.9877 -6.1390 6.4755 -10.6825 -8.8463 -4603.3289 -2322.5676 -839.5368 35.6894 -119.2073 -56.4952 24.1644 -24.4054 -7.5452 -1329.9878 -898.9837 -586.8152 17.3367 2.1684 -2.7773 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON19 APULGAR 2024-10-08T00:00:00.000 0 Single Point metominostrobin_E CONF20 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-954.81844 RMSD=6.018e-09 Dipole=0.1017147,0.9158107,-0.1237628 Quadrupole=0.6606722,4.2102763,-4.8709485,-0.6734593,2.868149,6.1149335 PG=C01 [X(C16H16N2O3)] 0 -0.1166682254 -0.072797047 -1.2016674626 0 2.1114384157 2.8457980497 1.1114088487 0 -1.2250748344 -0.2727352472 1.621123609 0 -1.8438781126 1.9070666224 1.4218475779 0 0.7925574494 2.5163856544 1.3798861989 0 1.3970361848 0.2523311145 0.5852661359 0 1.0125587096 -0.493384432 -0.5353107385 0 2.6032532774 -0.0591709705 1.2205039489 0 0.4914122345 1.3019007043 1.0998803559 0 1.7965146933 -1.5490186866 -0.9970911747 0 3.390575778 -1.1124741648 0.7695147807 0 2.9815448033 -1.8579775507 -0.337215396 0 -0.9710611193 -1.0169047465 -1.7528512768 0 -0.9416229889 0.8981604641 1.4062621133 0 -1.3762013569 -0.8242948198 -3.0695417599 0 -1.4578781671 -2.0777487847 -0.9913182894 0 -2.2827252715 -1.7172488081 -3.6397163011 0 -2.3563583388 -2.9664397724 -1.5762830363 0 -2.7705740464 -2.7923776098 -2.8980275383 0 -3.2285556308 1.6830029207 1.80112539 0 2.3336203794 4.2226277759 1.4227938843 0 2.9071802856 0.5232045354 2.0805106951 0 1.4758368433 -2.1118176136 -1.8646344984 0 4.3161652589 -1.3534146713 1.2784938388 0 3.5926133874 -2.678328285 -0.6964249381 0 -0.9789757489 0.0164366145 -3.6252021955 0 -1.1514602986 -2.1717165245 0.0422622958 0 -2.6020390195 -1.5734570363 -4.6657800968 0 -2.7439542562 -3.79227026 -0.9903372742 0 -1.4868485859 2.8466187088 1.3339351951 0 -3.4725226956 -3.4872857656 -3.3442633825 0 -3.8408688581 2.5009055443 1.4197543546 0 -3.3491125965 1.6194945939 2.8880255278 0 -3.5712069748 0.7440963641 1.3657283229 0 3.3834410963 4.4034678801 1.1924113793 0 2.1426659942 4.4176862577 2.4819544896 0 1.7006152199 4.8675963524 0.8063411741