Gaussian 16 GINC-BELVIS6 ALCAMI Optimization dinoseb CONF2 gas EM64L-G16RevC.01 11-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 29 29 63 63 446 (5D, 7F) 6-311+G(d,p) 81 81 C1[X(C10H12N2O5)] C1[X(C10H12N2O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 228.11739999999986 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;6;7;1;2;3;4;5;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7624,-2.2876,.2546;3.2256,-1.6493,-.2803;1.6326,-3.0473,-.05;.4331,3.775,.0997;2.4269,3.038,-.1629;2.0662,-1.9034,-.118;1.2412,2.8855,-.0069;-2.631,-.1646,.5089;-1.1417,.0198,.3101;-3.328,-.8292,-.6858;-2.9733,-.858,1.8284;-.2559,-1.0737,.1918;-.6219,1.2929,.2397;-3.1038,-.103,-2.0036;1.1202,-.816,.0088;.7414,1.5194,.0583;1.6228,.4762,-.0579;-3.039,.8502,.5748;-4.3986,-.8495,-.4635;-3.0218,-1.8722,-.7738;-2.4825,-.3712,2.6714;-4.0491,-.8059,2.0005;-2.6907,-1.9085,1.8311;-1.2912,2.1377,.3276;-3.4188,.9406,-1.9432;-2.0551,-.1115,-2.303;-3.6737,-.5695,-2.8068;2.68,.6481,-.1978;-.0281,-2.9314,.1628; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6485034/Gau-1547915.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6485034/" 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 dinoseb CONF2 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 5 6 7 8 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 14 15 16 17 12 29 6 6 7 7 15 16 9 10 11 18 12 13 14 19 20 21 22 23 15 16 24 25 26 27 17 17 28 1.3168 0.9808 1.1979 1.2252 1.2065 1.2056 1.4469 1.4561 1.5138 1.5346 1.5294 1.0957 1.4123 1.3769 1.5213 1.0936 1.0906 1.0902 1.0906 1.0879 1.412 1.3939 1.0813 1.0918 1.0907 1.0898 1.3881 1.3706 1.0801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 2 2 3 4 4 5 9 9 9 10 10 11 8 8 12 8 8 8 14 14 19 8 8 8 21 21 22 1 1 9 9 9 16 10 10 10 25 25 26 6 6 12 7 7 13 15 15 16 1 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 29 3 15 15 5 16 16 10 11 18 11 18 18 12 13 13 14 19 20 19 20 20 21 22 23 22 23 23 9 15 15 16 24 24 25 26 27 26 27 27 12 17 17 13 17 17 16 28 28 108.2204 123.241 119.0243 117.7346 125.2304 117.2499 117.5197 113.4143 112.8788 105.154 111.9412 106.1872 106.5379 122.2568 119.3904 118.3528 113.6214 107.124 110.458 109.2203 110.1967 105.8761 111.3382 109.587 112.4418 107.5068 108.2026 107.5726 117.9443 123.3194 118.7359 121.7423 118.9808 119.277 111.4621 112.0735 110.9157 107.4629 107.4061 107.2856 120.7559 117.3006 121.9435 119.6006 119.3115 121.0879 118.1377 120.583 121.2794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 2 2 3 3 4 4 5 5 10 10 11 11 18 18 9 9 9 11 11 11 18 18 18 9 9 9 10 10 10 18 18 18 8 8 13 13 8 8 12 12 8 8 8 19 19 19 20 20 20 1 1 9 9 9 9 24 24 6 6 12 12 7 7 13 13 1 1 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 12 12 15 15 15 15 16 16 16 16 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 9 15 12 17 12 17 13 17 13 17 12 13 12 13 12 13 14 19 20 14 19 20 14 19 20 21 22 23 21 22 23 21 22 23 1 15 1 15 16 24 16 24 25 26 27 25 26 27 25 26 27 6 17 6 17 7 17 7 17 16 28 16 28 15 28 15 28 -179.6579 0.5479 179.5536 -0.4036 -0.5887 179.4541 -0.104 -179.9976 179.9023 0.0086 -65.014 114.9384 63.6451 -116.4025 179.3904 -0.6571 -55.5052 -176.2168 68.92 175.3565 54.645 -60.2183 59.4768 -61.2347 -176.0979 51.2402 170.0431 -70.374 -179.3416 -60.5386 59.0443 -63.6753 55.1277 174.7106 0.2328 -179.9634 -179.7201 0.0837 179.968 -0.0451 -0.0777 179.9092 -56.3379 64.1516 -175.9652 63.1873 -176.3232 -56.4399 179.096 -60.4145 59.4687 -0.1841 179.7711 -179.9767 -0.0215 -179.8854 0.0063 0.1277 -179.9805 179.9075 -0.0791 -0.0492 179.9642 179.9494 -0.0641 0.0573 -179.9562 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 463 A 446 A 708 463 1257.7705527353 29 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= 446 RedAO= T EigKep= 1.09D-06 NBF= 446 NBsUse= 445 1.00D-06 EigRej= 6.38D-07 NBFU= 445 Berny optimization. local minimum Step number 12 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00342 0.00477 0.00733 0.00944 0.01002 0.01541 0.01789 0.01904 0.02112 0.02217 0.02263 0.02311 0.02357 0.02386 0.03408 0.03925 0.04436 0.04827 0.04893 0.05506 0.05527 0.05579 0.05679 0.05894 0.08545 0.10569 0.11019 0.12298 0.15474 0.15794 0.15994 0.16000 0.16001 0.16004 0.16022 0.16035 0.16556 0.17883 0.18813 0.21782 0.22165 0.23523 0.24920 0.24930 0.24992 0.25000 0.25018 0.25028 0.28169 0.29477 0.30057 0.30233 0.31442 0.34060 0.34163 0.34385 0.34570 0.34696 0.34746 0.34780 0.34836 0.35094 0.35548 0.35862 0.36190 0.36869 0.38529 0.39756 0.45006 0.46492 0.47166 0.49329 0.50635 0.52329 0.60537 0.81545 0.91156 0.97027 1.01842 1.05673 -5.83041791e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 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 2.51721 1.86098 2.29713 2.35650 2.31555 2.31311 2.76138 2.78754 2.87621 2.92023 2.90998 2.07144 2.68199 2.61536 2.89260 2.07010 2.06369 2.06575 2.06599 2.06072 2.68301 2.64508 2.04466 2.06914 2.06704 2.06497 2.63353 2.60098 2.04090 1.88062 2.14592 2.07962 2.05764 2.17958 2.04912 2.05449 1.97372 1.95613 1.84056 1.95000 1.86144 1.87297 2.12566 2.09424 2.06328 1.98517 1.86978 1.91053 1.91117 1.92235 1.86003 1.93906 1.91591 1.94208 1.88453 1.89231 1.88826 2.05943 2.14732 2.07642 2.12010 2.09557 2.06751 1.94224 1.94743 1.93660 1.87660 1.88041 1.87745 2.11074 2.04529 2.12716 2.08327 2.07737 2.12255 2.05686 2.10614 2.12018 3.13844 0.00107 -3.13778 0.00392 0.00435 -3.13714 -0.00419 3.13610 3.13818 -0.00472 -1.09592 2.04170 1.12733 -2.01824 -3.12350 0.01412 -0.96086 -3.07524 1.19765 3.09586 0.98149 -1.02882 1.05430 -1.06008 -3.07038 0.94918 3.03234 -1.16113 -3.09812 -1.01496 1.07476 -1.06353 1.01963 3.10934 0.00130 3.13884 -3.13639 0.00116 -3.13969 -0.00117 -0.00193 3.13659 -0.97979 1.11634 -3.07346 1.11130 -3.07575 -0.98237 -3.13187 -1.03573 1.05765 -0.00353 3.13796 -3.14086 0.00063 3.14118 0.00092 0.00261 -3.13765 3.13985 -0.00061 -0.00164 3.14108 -3.13937 0.00108 0.00089 3.14134 -0.00002 -0.00003 0.00003 0.00000 0.00002 0.00002 0.00003 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00005 -0.00005 -0.00003 -0.00003 -0.00001 -0.00000 -0.00003 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00005 0.00002 -0.00001 -0.00001 0.00006 -0.00003 -0.00004 -0.00005 -0.00005 0.00004 -0.00001 0.00002 0.00006 -0.00002 0.00003 -0.00000 -0.00005 0.00002 -0.00001 0.00003 -0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00001 0.00006 0.00001 0.00001 -0.00002 0.00000 -0.00003 -0.00001 -0.00000 0.00001 0.00001 -0.00021 -0.00016 -0.00030 -0.00026 -0.00023 -0.00019 0.00015 0.00013 0.00010 0.00026 0.00024 0.00022 0.00018 0.00016 0.00013 0.00017 0.00018 0.00018 0.00005 0.00006 0.00007 0.00011 0.00012 0.00013 -0.00006 0.00000 -0.00010 -0.00004 -0.00001 -0.00002 0.00003 0.00002 -0.00008 -0.00008 -0.00008 -0.00006 -0.00006 -0.00007 -0.00003 -0.00003 -0.00003 0.00006 0.00009 -0.00000 0.00003 -0.00000 -0.00000 0.00000 0.00000 0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00005 0.00003 0.00001 0.00002 0.00002 0.00012 0.00008 0.00002 -0.00002 -0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00002 0.00001 0.00005 -0.00002 -0.00003 0.00005 -0.00003 -0.00001 0.00004 -0.00004 0.00001 -0.00003 0.00000 0.00003 -0.00007 0.00004 0.00003 0.00004 -0.00002 -0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00000 -0.00002 -0.00002 0.00001 0.00002 -0.00003 -0.00002 -0.00002 0.00004 0.00001 0.00002 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00005 -0.00003 -0.00001 -0.00030 -0.00031 0.00002 0.00000 0.00006 0.00004 0.00001 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00006 -0.00006 -0.00004 -0.00004 0.00002 -0.00001 0.00001 0.00007 0.00004 0.00007 0.00005 0.00003 0.00005 -0.00010 -0.00009 -0.00010 -0.00011 -0.00010 -0.00011 -0.00011 -0.00010 -0.00011 0.00007 0.00008 0.00007 0.00008 -0.00000 -0.00003 -0.00001 -0.00003 0.00011 0.00011 0.00011 0.00012 0.00012 0.00012 0.00010 0.00010 0.00010 -0.00014 -0.00012 -0.00014 -0.00013 -0.00003 -0.00003 -0.00001 -0.00000 0.00011 0.00003 0.00009 0.00001 -0.00001 0.00007 -0.00002 0.00007 -0.00003 -0.00004 0.00002 0.00001 0.00001 0.00002 0.00007 0.00003 -0.00001 -0.00004 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00004 0.00007 -0.00004 -0.00003 0.00011 -0.00006 -0.00005 -0.00002 -0.00008 0.00005 -0.00004 0.00003 0.00009 -0.00009 0.00007 0.00003 -0.00001 0.00000 -0.00001 0.00004 -0.00002 0.00001 0.00000 0.00002 -0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00002 -0.00003 -0.00000 0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00000 -0.00023 -0.00030 0.00003 -0.00002 0.00006 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00022 -0.00017 -0.00036 -0.00032 -0.00027 -0.00023 0.00016 0.00012 0.00012 0.00033 0.00029 0.00028 0.00023 0.00019 0.00018 0.00007 0.00009 0.00008 -0.00006 -0.00004 -0.00004 0.00000 0.00002 0.00002 0.00002 0.00008 -0.00003 0.00004 -0.00002 -0.00005 0.00002 -0.00001 0.00003 0.00003 0.00003 0.00005 0.00005 0.00006 0.00007 0.00007 0.00007 -0.00008 -0.00003 -0.00014 -0.00009 -0.00003 -0.00003 -0.00000 0.00000 0.00013 0.00005 0.00009 0.00000 -0.00002 0.00006 -0.00002 0.00006 2.51718 1.86093 2.29715 2.35651 2.31556 2.31313 2.76144 2.78756 2.87620 2.92019 2.90997 2.07145 2.68199 2.61535 2.89258 2.07011 2.06370 2.06575 2.06600 2.06075 2.68301 2.64509 2.04466 2.06915 2.06705 2.06497 2.63350 2.60097 2.04091 1.88058 2.14599 2.07958 2.05761 2.17969 2.04906 2.05444 1.97371 1.95604 1.84061 1.94995 1.86147 1.87306 2.12557 2.09431 2.06331 1.98516 1.86978 1.91052 1.91121 1.92233 1.86004 1.93907 1.91593 1.94208 1.88454 1.89230 1.88825 2.05941 2.14735 2.07641 2.12007 2.09557 2.06754 1.94225 1.94744 1.93659 1.87659 1.88041 1.87745 2.11073 2.04530 2.12716 2.08326 2.07737 2.12255 2.05688 2.10613 2.12018 3.13821 0.00077 -3.13775 0.00390 0.00441 -3.13713 -0.00419 3.13610 3.13815 -0.00475 -1.09613 2.04152 1.12697 -2.01856 -3.12377 0.01389 -0.96069 -3.07511 1.19776 3.09619 0.98177 -1.02853 1.05453 -1.05989 -3.07020 0.94925 3.03243 -1.16104 -3.09818 -1.01500 1.07471 -1.06353 1.01965 3.10936 0.00131 3.13892 -3.13641 0.00119 -3.13970 -0.00121 -0.00191 3.13658 -0.97976 1.11637 -3.07343 1.11135 -3.07569 -0.98231 -3.13179 -1.03566 1.05773 -0.00361 3.13793 -3.14100 0.00054 3.14114 0.00089 0.00260 -3.13765 3.13998 -0.00056 -0.00156 3.14108 -3.13939 0.00114 0.00086 3.14140 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000010 0.001044 0.000263 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.799338e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 4 5 6 7 8 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 14 15 16 17 12 29 6 6 7 7 15 16 9 10 11 18 12 13 14 19 20 21 22 23 15 16 24 25 26 27 17 17 28 1.3321 0.9848 1.2156 1.247 1.2253 1.224 1.4613 1.4751 1.522 1.5453 1.5399 1.0962 1.4192 1.384 1.5307 1.0955 1.0921 1.0931 1.0933 1.0905 1.4198 1.3997 1.082 1.0949 1.0938 1.0927 1.3936 1.3764 1.08 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 2 2 3 4 4 5 9 9 9 10 10 11 8 8 12 8 8 8 14 14 19 8 8 8 21 21 22 1 1 9 9 9 16 10 10 10 25 25 26 6 6 12 7 7 13 15 15 16 1 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 29 3 15 15 5 16 16 10 11 18 11 18 18 12 13 13 14 19 20 19 20 20 21 22 23 22 23 23 9 15 15 16 24 24 25 26 27 26 27 27 12 17 17 13 17 17 16 28 28 107.7515 122.9523 119.1535 117.8942 124.8805 117.4059 117.7136 113.086 112.0779 105.4562 111.7266 106.6528 107.3132 121.7915 119.9911 118.2171 113.742 107.1304 109.4652 109.5019 110.1425 106.5721 111.1001 109.7736 111.2732 107.9758 108.4215 108.1893 117.9967 123.0324 118.9704 121.4728 120.0673 118.4597 111.2824 111.5796 110.9591 107.5211 107.7396 107.5698 120.9363 117.1864 121.8773 119.3625 119.0246 121.6129 117.8493 120.6731 121.4776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 2 2 3 3 4 4 5 5 10 10 11 11 18 18 9 9 9 11 11 11 18 18 18 9 9 9 10 10 10 18 18 18 8 8 13 13 8 8 12 12 8 8 8 19 19 19 20 20 20 1 1 9 9 9 9 24 24 6 6 12 12 7 7 13 1 1 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 12 12 15 15 15 15 16 16 16 16 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 9 15 12 17 12 17 13 17 13 17 12 13 12 13 12 13 14 19 20 14 19 20 14 19 20 21 22 23 21 22 23 21 22 23 1 15 1 15 16 24 16 24 25 26 27 25 26 27 25 26 27 6 17 6 17 7 17 7 17 16 28 16 28 15 28 15 179.8195 0.0615 -179.7813 0.2244 0.2491 -179.7452 -0.2401 179.6853 179.8043 -0.2703 -62.7916 116.9807 64.5911 -115.6366 -178.9635 0.8088 -55.0531 -176.1981 68.6201 177.3799 56.235 -58.9468 60.407 -60.738 -175.9198 54.3841 173.7404 -66.5277 -177.5092 -58.1528 61.579 -60.9359 58.4204 178.1523 0.0744 179.8425 -179.7018 0.0663 -179.8909 -0.0668 -0.1105 179.7136 -56.1381 63.9618 -176.0962 63.6728 -176.2273 -56.2854 -179.4427 -59.3428 60.5991 -0.2022 179.7919 -179.9579 0.0361 179.9761 0.0527 0.1493 -179.7741 179.9 -0.0351 -0.0942 179.9707 -179.8728 0.0618 0.0508 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0294789426 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.11739999999986 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7.649864 6.437563 6.707426 3.520373 4.072518 2.175712 4.724095 4.543864 4.750773 1.092735 5.542744 5.705579 6.071691 3.756436 2.483838 2.518797 5.637587 4.847466 4.945682 4.877775 1.766942 1.764130 0.000000 4.569609 2.381048 3.878374 3.895212 2.424338 2.638382 2.681493 5.445339 3.923766 6.225975 6.203507 3.437410 3.408149 6.119029 2.155022 2.147835 1.079995 5.813487 7.264701 6.254207 6.034187 7.254221 6.218241 4.279294 6.365418 5.238210 6.986107 0.000000 0.984787 3.552136 1.687626 6.770006 6.504597 2.359158 5.987292 3.826680 3.175525 3.967721 3.982219 1.882570 4.287757 4.642769 2.419450 4.530824 3.806180 4.867278 4.853160 3.242820 4.418421 4.882448 3.266092 5.257743 5.509864 4.173744 5.181242 4.515885 0.000000 C10H12N2O5 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 0 228.11739999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;6;7;1;2;3;4;5;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6963,1.6598,-.231;2.1463,3.0427,.2604;.0401,3.5052,.0827;2.3156,-3.112,-.1445;3.7253,-1.4796,.1066;.9894,2.6975,.1192;2.5938,-1.9234,-.0384;-2.3144,-1.1088,-.4927;-.906,-.5612,-.3104;-3.2403,-.8115,.7082;-2.9436,-.6563,-1.8233;-.6551,.8302,-.1857;.1718,-1.4278,-.2576;-2.6869,-1.3006,2.049;.6822,1.2751,-.0145;1.4795,-.9582,-.0887;1.7535,.3851,.0337;-2.2005,-2.198,-.5395;-4.1982,-1.3033,.5067;-3.4441,.2604,.754;-2.3001,-.9108,-2.6696;-3.9045,-1.1574,-1.9674;-3.1163,.4204,-1.8334;.0143,-2.4947,-.3448;-2.4665,-2.3727,2.0206;-1.762,-.7812,2.316;-3.4056,-1.1296,2.8542;2.7634,.745,.1642;-1.3537,2.5774,-.128; 0.4983318 0.4095126 0.2562252 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= 462 462 462 462 462 MxSgAt= 29 MxSgA2= 29. 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= 446 RedAO= T EigKep= 1.14D-06 NBF= 446 NBsUse= 445 1.00D-06 EigRej= 6.71D-07 NBFU= 445 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= 462 462 462 462 462 MxSgAt= 29 MxSgA2= 29. 1 -1.79460600e+00 -4.28663604e-02 -1.49711606e-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 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.009053536 -0.011081342 0.001071763 0.029008228 0.005800618 -0.004164238 -0.009316421 -0.028740467 0.001308904 -0.019311898 0.022818548 0.002491519 0.029185895 0.004961159 -0.003871024 -0.009925780 0.013297453 0.001663497 -0.004876120 -0.014343333 0.000697064 -0.001721695 0.002443331 0.000815897 -0.001684863 0.000234728 0.000655246 -0.002841422 -0.002808574 -0.000763754 -0.001592242 -0.002075161 0.004010960 0.000982849 0.007046523 -0.000180130 -0.004216644 0.003854826 0.000654756 -0.000192982 0.000780209 -0.003805711 -0.001764068 0.003815096 0.000106157 -0.003218650 -0.006454180 0.000446443 0.005542683 0.000601666 -0.000783093 -0.000060464 0.000680573 -0.000254078 -0.001573709 0.000116947 0.000476350 0.002044784 -0.001185874 0.000754044 0.001257538 0.001023178 0.001483860 -0.002083620 0.000149944 0.000171750 0.001767723 -0.001662900 -0.001211841 0.001264728 0.001501728 -0.000238567 -0.000428976 0.002139013 0.000461513 0.002212524 -0.000101828 -0.000019467 -0.001125683 -0.000959371 -0.001668833 -0.000157915 -0.000179263 0.000008456 0.001879733 -0.001673247 -0.000317442 0.029185895 0.007284324 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -874.016356711399 -874.016366035519 -0.000009324121 -874.016366094671 -0.000000059152 -874.016366134896 -0.000000040225 -874.016366150397 -0.000000015501 -874.016366154689 -0.000000004292 -874.016366154936 -0.000000000247 -874.016366155069 -0.000000000133 -874.016366155031 0.000000000038 -874.016366154957 0.000000000074 -874.016366155 10 8.707586073880e+02 -4.540589632815e+03 1.546740148287e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415140052 LenY= 1414925220 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) PT38058.900S 2024-09-11T18:40:37.000 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 O O O O O N N C C C C C C C C C C H H H H H H H H H H H H -0.202149 0.033212 -0.026842 0.013923 0.011956 -0.264440 -0.245520 -0.005338 1.812528 -0.125445 -0.596803 -1.486376 -1.044402 -0.548351 0.190956 -0.185992 0.677401 0.116826 0.136587 0.159389 0.145912 0.141303 0.166482 0.165387 0.135948 0.137786 0.148842 0.194719 0.342499 -0.00000 -19.19944 -19.19907 -19.19901 -19.17776 -19.17739 -14.59457 -14.57393 -10.31054 -10.27950 -10.26615 -10.24329 -10.23499 -10.23279 -10.20960 -10.18395 -10.17771 -10.17401 -1.27595 -1.25637 -1.12766 -1.09687 -1.08287 -0.93562 -0.86770 -0.85375 -0.80109 -0.75488 -0.74715 -0.73212 -0.67388 -0.65551 -0.63996 -0.60350 -0.59696 -0.58280 -0.58044 -0.56352 -0.56103 -0.55736 -0.54357 -0.52433 -0.49081 -0.48275 -0.47832 -0.45192 -0.44841 -0.44379 -0.43330 -0.42425 -0.40193 -0.39386 -0.37859 -0.36274 -0.36019 -0.35800 -0.35207 -0.34453 -0.34076 -0.33792 -0.33467 -0.31937 -0.31516 -0.28464 -0.13443 -0.11626 -0.04874 -0.02476 -0.01540 -0.00014 0.00562 0.00880 0.02710 0.02993 0.03576 0.03743 0.04299 0.04830 0.06137 0.06531 0.07059 0.07546 0.08054 0.08114 0.08258 0.09592 0.09950 0.10022 0.10438 0.10946 0.11387 0.11499 0.12304 0.12751 0.13012 0.13750 0.14250 0.14564 0.14725 0.15554 0.16167 0.16568 0.16683 0.16781 0.17106 0.17415 0.17659 0.17791 0.18180 0.18479 0.19026 0.19534 0.20125 0.20711 0.20831 0.21358 0.21459 0.22014 0.22335 0.22635 0.23101 0.23561 0.23993 0.24137 0.24577 0.24815 0.25412 0.25937 0.26120 0.27143 0.27367 0.27758 0.27980 0.28586 0.28810 0.29374 0.29592 0.30249 0.30944 0.31315 0.31750 0.31922 0.32264 0.32913 0.33047 0.33748 0.34265 0.34614 0.35611 0.36362 0.37382 0.39281 0.39382 0.40377 0.40737 0.41165 0.41681 0.42060 0.42950 0.44611 0.45214 0.45728 0.46049 0.46188 0.48401 0.49706 0.50419 0.50948 0.51629 0.52560 0.53912 0.54109 0.54600 0.55847 0.57352 0.58341 0.58532 0.59951 0.60912 0.62269 0.63060 0.63271 0.63677 0.64299 0.65320 0.66443 0.66566 0.66779 0.67584 0.68936 0.69293 0.70090 0.70697 0.71696 0.72287 0.73179 0.74036 0.75090 0.77078 0.77405 0.79096 0.81113 0.81286 0.82191 0.83843 0.85881 0.87270 0.88241 0.89146 0.90937 0.91915 0.92427 0.93928 0.95049 0.96065 0.97061 0.98611 1.00021 1.01002 1.01290 1.02389 1.02901 1.03969 1.04386 1.05385 1.06387 1.07805 1.09118 1.10907 1.12783 1.14036 1.15175 1.16229 1.17628 1.18195 1.18667 1.19708 1.20403 1.21594 1.21725 1.24078 1.26017 1.26502 1.26931 1.28545 1.30604 1.31994 1.34709 1.37281 1.38026 1.39882 1.40813 1.44025 1.45420 1.45576 1.48231 1.48958 1.50233 1.52080 1.52824 1.53562 1.53926 1.54606 1.55218 1.55694 1.56359 1.58326 1.58827 1.60127 1.61561 1.63580 1.64477 1.65764 1.66320 1.67123 1.68076 1.68384 1.69255 1.71399 1.71813 1.73544 1.75204 1.75924 1.77676 1.78983 1.79747 1.81951 1.83357 1.84180 1.85037 1.85882 1.86947 1.88290 1.89962 1.92257 1.93516 1.95698 1.97572 1.98833 1.99370 2.03298 2.04403 2.04602 2.07077 2.07733 2.09183 2.12065 2.14374 2.16800 2.17451 2.19242 2.20918 2.23007 2.23883 2.25721 2.27035 2.27365 2.28998 2.31401 2.36228 2.38065 2.38946 2.41449 2.43946 2.45289 2.46169 2.47186 2.48422 2.51036 2.51525 2.56234 2.56605 2.57260 2.59112 2.61113 2.62414 2.62871 2.63497 2.66242 2.67658 2.67796 2.70380 2.70545 2.71021 2.73721 2.74220 2.75989 2.76424 2.76945 2.77491 2.79217 2.80497 2.81015 2.81647 2.82685 2.83527 2.86675 2.87965 2.88652 2.89810 2.91723 2.92350 2.94907 3.00544 3.03265 3.04320 3.05279 3.07686 3.08622 3.09101 3.10009 3.14660 3.17156 3.18091 3.21569 3.22881 3.26603 3.29725 3.31390 3.32414 3.36426 3.37684 3.41762 3.44823 3.48596 3.52674 3.54755 3.57989 3.65840 3.67897 3.70356 3.75401 3.77398 3.77914 3.78495 3.79150 3.80209 3.80999 3.81313 3.81574 3.85480 3.87222 3.92767 4.05635 4.11653 4.16008 4.18509 4.30522 4.36215 4.50585 4.54168 4.68343 4.73265 4.80294 4.95545 4.97727 4.98272 5.00099 5.01260 5.09976 5.11860 5.16170 5.17920 5.50134 5.67718 5.74268 5.78332 6.22062 6.25429 23.51561 23.82151 23.85150 23.87467 23.88906 23.95038 23.96577 23.98957 24.05730 24.13078 35.36425 35.40474 49.86322 49.88447 49.94014 49.98634 49.98946 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 O O O O O N N C C C C C C C C C C H H H H H H H H H H H H -0.211594 0.037168 -0.031499 0.014232 0.013642 -0.263666 -0.251339 -0.038691 1.799010 -0.097872 -0.594295 -1.482051 -1.028760 -0.559033 0.193829 -0.176959 0.675238 0.118219 0.136662 0.161591 0.145793 0.141227 0.168628 0.168504 0.136516 0.137937 0.150080 0.196408 0.341076 -0.00000 -1.80426444e+00 -1.46264086e-01 -1.56581936e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5860 -0.3718 -0.3980 4.6182 -112.0120 -116.8054 -98.3545 7.1862 -0.7475 -0.4112 -2.9547 -7.7481 10.7028 7.1862 -0.7475 -0.4112 -45.1794 -5.8225 0.9745 -43.8353 22.0954 -1.3596 9.9401 6.0713 -4.1980 -3.0508 -3070.5684 -2394.5361 -529.6169 84.1471 -9.9761 -13.5022 -14.5472 -0.9601 8.5250 -931.9659 -553.7593 -427.8596 1.9825 0.3327 -13.1917 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -874.0163662 8.675E-9 1.335E-5 1.4834173,-9.4267671,7.9433497,-1.4284879,0.6999077,-0.0118205 C01 [X(C10H12N2O5)] -1.6545043 -0.730758 0.1728857 0.000012080 0.000005182 0.000012108 0.000021122 0.000021973 -0.000003708 -0.000016703 0.000002188 0.000002083 -0.000033416 -0.000002231 0.000005512 0.000027530 -0.000024838 -0.000002554 0.000012122 -0.000052720 0.000005008 0.000008949 0.000031267 -0.000005826 -0.000011604 -0.000000488 -0.000008547 0.000006928 0.000012207 -0.000001516 0.000002290 0.000006903 0.000006541 0.000008167 0.000002271 -0.000012297 -0.000006542 -0.000037574 -0.000005564 0.000000424 0.000004283 0.000000820 0.000004097 -0.000003976 0.000008500 -0.000016625 0.000049786 0.000005785 0.000003924 -0.000024637 0.000003840 -0.000017649 -0.000005605 -0.000004572 -0.000001839 0.000004491 -0.000003854 -0.000003099 -0.000000876 0.000003993 0.000003511 -0.000001245 -0.000000065 0.000002396 -0.000000906 0.000000541 -0.000001108 -0.000000902 0.000000244 0.000004755 -0.000010279 0.000000079 -0.000002881 0.000000881 -0.000000412 0.000001025 0.000002445 -0.000000021 0.000004512 0.000001378 -0.000000939 -0.000001819 -0.000001427 0.000001871 0.000008288 -0.000000077 -0.000000010 -0.000018833 0.000022526 -0.000007039 228.11739999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;6;7;1;2;3;4;5;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7949,-2.2837,.2308;3.2372,-1.6693,-.3019;1.6072,-3.0792,-.1091;.4596,3.8229,.139;2.4739,3.059,-.1341;2.057,-1.9168,-.1487;1.2691,2.9103,.0234;-2.654,-.1438,.5146;-1.1568,.0455,.3169;-3.3391,-.8446,-.6802;-2.9779,-.8431,1.8478;-.275,-1.0583,.1816;-.6223,1.3208,.2603;-3.0994,-.1493,-2.0226;1.111,-.8125,-.0037;.7494,1.5308,.0773;1.6287,.4803,-.0557;-3.072,.8681,.567;-4.4135,-.8686,-.4674;-3.0084,-1.8842,-.7308;-2.5245,-.314,2.69;-4.06,-.8602,2.0031;-2.6171,-1.8721,1.8527;-1.2679,2.1839,.3553;-3.4158,.8984,-1.9896;-2.0416,-.1652,-2.3007;-3.6583,-.6408,-2.8227;2.6867,.6448,-.197;-.0579,-2.9273,.1193; Gaussian 16 GINC-BELVIS6 ALCAMI Optimization dinoseb CONF2 gas EM64L-G16RevC.01 81 C1[X(C10H12N2O5)] 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 0 228.11739999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;6;7;1;2;3;4;5;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7949,-2.2837,.2308;3.2372,-1.6693,-.3019;1.6072,-3.0792,-.1091;.4596,3.8229,.139;2.4739,3.059,-.1341;2.057,-1.9168,-.1487;1.2691,2.9103,.0234;-2.654,-.1438,.5146;-1.1568,.0455,.3169;-3.3391,-.8446,-.6802;-2.9779,-.8431,1.8478;-.275,-1.0583,.1816;-.6223,1.3208,.2603;-3.0994,-.1493,-2.0226;1.111,-.8125,-.0037;.7494,1.5308,.0773;1.6287,.4803,-.0557;-3.072,.8681,.567;-4.4135,-.8686,-.4674;-3.0084,-1.8842,-.7308;-2.5245,-.314,2.69;-4.06,-.8602,2.0031;-2.6171,-1.8721,1.8527;-1.2679,2.1839,.3553;-3.4158,.8984,-1.9896;-2.0416,-.1652,-2.3007;-3.6583,-.6408,-2.8227;2.6867,.6448,-.197;-.0579,-2.9273,.1193; Optimization dinoseb CONF2 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 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 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 1 1 2 3 4 5 6 7 8 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 14 15 16 17 12 29 6 6 7 7 15 16 9 10 11 18 12 13 14 19 20 21 22 23 15 16 24 25 26 27 17 17 28 1.3321 0.9848 1.2156 1.247 1.2253 1.224 1.4613 1.4751 1.522 1.5453 1.5399 1.0962 1.4192 1.384 1.5307 1.0955 1.0921 1.0931 1.0933 1.0905 1.4198 1.3997 1.082 1.0949 1.0938 1.0927 1.3936 1.3764 1.08 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 2 2 3 4 4 5 9 9 9 10 10 11 8 8 12 8 8 8 14 14 19 8 8 8 21 21 22 1 1 9 9 9 16 10 10 10 25 25 26 6 6 12 7 7 13 15 15 16 1 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 29 3 15 15 5 16 16 10 11 18 11 18 18 12 13 13 14 19 20 19 20 20 21 22 23 22 23 23 9 15 15 16 24 24 25 26 27 26 27 27 12 17 17 13 17 17 16 28 28 107.7515 122.9523 119.1535 117.8942 124.8805 117.4059 117.7136 113.086 112.0779 105.4562 111.7266 106.6528 107.3132 121.7915 119.9911 118.2171 113.742 107.1304 109.4652 109.5019 110.1425 106.5721 111.1001 109.7736 111.2732 107.9758 108.4215 108.1893 117.9967 123.0324 118.9704 121.4728 120.0673 118.4597 111.2824 111.5796 110.9591 107.5211 107.7396 107.5698 120.9363 117.1864 121.8773 119.3625 119.0246 121.6129 117.8493 120.6731 121.4776 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 29 29 2 2 3 3 4 4 5 5 10 10 11 11 18 18 9 9 9 11 11 11 18 18 18 9 9 9 10 10 10 18 18 18 8 8 13 13 8 8 12 12 8 8 8 19 19 19 20 20 20 1 1 9 9 9 9 24 24 6 6 12 12 7 7 13 13 1 1 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 12 12 15 15 15 15 16 16 16 16 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 9 15 12 17 12 17 13 17 13 17 12 13 12 13 12 13 14 19 20 14 19 20 14 19 20 21 22 23 21 22 23 21 22 23 1 15 1 15 16 24 16 24 25 26 27 25 26 27 25 26 27 6 17 6 17 7 17 7 17 16 28 16 28 15 28 15 28 179.8195 0.0615 -179.7813 0.2244 0.2491 -179.7452 -0.2401 179.6853 179.8043 -0.2703 -62.7916 116.9807 64.5911 -115.6366 -178.9635 0.8088 -55.0531 -176.1981 68.6201 177.3799 56.235 -58.9468 60.407 -60.738 -175.9198 54.3841 173.7404 -66.5277 -177.5092 -58.1528 61.579 -60.9359 58.4204 178.1523 0.0744 179.8425 -179.7018 0.0663 -179.8909 -0.0668 -0.1105 179.7136 -56.1381 63.9618 -176.0962 63.6728 -176.2273 -56.2854 -179.4427 -59.3428 60.5991 -0.2022 179.7919 -179.9579 0.0361 179.9761 0.0527 0.1493 -179.7741 179.9 -0.0351 -0.0942 179.9707 -179.8728 0.0618 0.0508 179.9854 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00173 0.00244 0.00259 0.00322 0.00414 0.00735 0.01221 0.01331 0.01510 0.01738 0.01904 0.01959 0.02475 0.02688 0.03306 0.03732 0.03928 0.04260 0.04551 0.04572 0.04617 0.04656 0.04948 0.05199 0.05448 0.07274 0.10704 0.10930 0.10989 0.11089 0.11988 0.12131 0.12162 0.13663 0.14034 0.15024 0.15996 0.16659 0.17123 0.17243 0.18125 0.18418 0.19163 0.21325 0.21870 0.22464 0.22764 0.23793 0.24381 0.25537 0.26963 0.27894 0.29706 0.30936 0.31795 0.32491 0.32674 0.32982 0.33232 0.33253 0.33543 0.33870 0.34188 0.34473 0.34916 0.36468 0.36943 0.37789 0.38127 0.41009 0.43802 0.46594 0.47576 0.48585 0.51246 0.53560 0.54689 0.57894 0.75369 0.76387 0.92097 Angle between quadratic step and forces= 71.72 degrees. 1 2 0.00027044 0.00000004 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 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 2.51721 1.86098 2.29713 2.35650 2.31555 2.31311 2.76138 2.78754 2.87621 2.92023 2.90998 2.07144 2.68199 2.61536 2.89260 2.07010 2.06369 2.06575 2.06599 2.06072 2.68301 2.64508 2.04466 2.06914 2.06704 2.06497 2.63353 2.60098 2.04090 1.88062 2.14592 2.07962 2.05764 2.17958 2.04912 2.05449 1.97372 1.95613 1.84056 1.95000 1.86144 1.87297 2.12566 2.09424 2.06328 1.98517 1.86978 1.91053 1.91117 1.92235 1.86003 1.93906 1.91591 1.94208 1.88453 1.89231 1.88826 2.05943 2.14732 2.07642 2.12010 2.09557 2.06751 1.94224 1.94743 1.93660 1.87660 1.88041 1.87745 2.11074 2.04529 2.12716 2.08327 2.07737 2.12255 2.05686 2.10614 2.12018 3.13844 0.00107 -3.13778 0.00392 0.00435 -3.13714 -0.00419 3.13610 3.13818 -0.00472 -1.09592 2.04170 1.12733 -2.01824 -3.12350 0.01412 -0.96086 -3.07524 1.19765 3.09586 0.98149 -1.02882 1.05430 -1.06008 -3.07038 0.94918 3.03234 -1.16113 -3.09812 -1.01496 1.07476 -1.06353 1.01963 3.10934 0.00130 3.13884 -3.13639 0.00116 -3.13969 -0.00117 -0.00193 3.13659 -0.97979 1.11634 -3.07346 1.11130 -3.07575 -0.98237 -3.13187 -1.03573 1.05765 -0.00353 3.13796 -3.14086 0.00063 3.14118 0.00092 0.00261 -3.13765 3.13985 -0.00061 -0.00164 3.14108 -3.13937 0.00108 0.00089 3.14134 -0.00002 -0.00003 0.00003 0.00000 0.00002 0.00002 0.00003 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00004 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00004 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00007 0.00002 -0.00003 0.00002 0.00002 0.00016 0.00006 -0.00000 -0.00006 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00005 -0.00002 0.00002 -0.00001 0.00009 -0.00006 -0.00003 0.00011 -0.00006 -0.00006 -0.00003 -0.00007 0.00004 -0.00004 0.00003 0.00009 -0.00011 0.00007 0.00004 -0.00002 0.00001 -0.00002 0.00006 -0.00003 0.00001 0.00002 0.00002 -0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00006 -0.00004 -0.00004 -0.00000 0.00004 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00001 -0.00003 0.00000 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00037 -0.00045 0.00042 0.00042 0.00045 0.00044 0.00001 -0.00002 -0.00002 -0.00005 -0.00015 -0.00014 -0.00030 -0.00029 -0.00020 -0.00019 0.00017 0.00010 0.00010 0.00033 0.00026 0.00026 0.00023 0.00016 0.00016 -0.00008 -0.00005 -0.00006 -0.00021 -0.00018 -0.00019 -0.00014 -0.00012 -0.00012 0.00004 0.00013 0.00003 0.00012 -0.00004 -0.00006 -0.00003 -0.00005 0.00009 0.00008 0.00009 0.00013 0.00012 0.00013 0.00016 0.00015 0.00015 -0.00007 -0.00007 -0.00016 -0.00015 -0.00006 -0.00003 -0.00004 -0.00001 0.00010 0.00003 0.00009 0.00002 0.00003 0.00010 -0.00000 0.00007 -0.00004 -0.00007 0.00002 -0.00003 0.00002 0.00002 0.00016 0.00006 -0.00000 -0.00006 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00005 -0.00002 0.00002 -0.00001 0.00009 -0.00006 -0.00003 0.00011 -0.00006 -0.00006 -0.00003 -0.00007 0.00004 -0.00004 0.00003 0.00009 -0.00011 0.00007 0.00004 -0.00002 0.00001 -0.00002 0.00006 -0.00003 0.00001 0.00002 0.00002 -0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00006 -0.00004 -0.00004 -0.00000 0.00004 0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00001 -0.00003 0.00000 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00037 -0.00045 0.00042 0.00042 0.00045 0.00044 0.00001 -0.00002 -0.00002 -0.00005 -0.00015 -0.00014 -0.00030 -0.00029 -0.00020 -0.00019 0.00017 0.00010 0.00010 0.00033 0.00026 0.00026 0.00023 0.00016 0.00016 -0.00008 -0.00005 -0.00006 -0.00021 -0.00018 -0.00019 -0.00014 -0.00012 -0.00012 0.00004 0.00013 0.00003 0.00012 -0.00004 -0.00006 -0.00003 -0.00005 0.00009 0.00008 0.00009 0.00013 0.00012 0.00013 0.00016 0.00015 0.00015 -0.00007 -0.00007 -0.00016 -0.00015 -0.00006 -0.00003 -0.00004 -0.00001 0.00010 0.00003 0.00009 0.00002 0.00003 0.00010 -0.00000 0.00007 2.51717 1.86090 2.29715 2.35647 2.31556 2.31313 2.76153 2.78759 2.87621 2.92017 2.90997 2.07145 2.68200 2.61535 2.89257 2.07011 2.06370 2.06575 2.06600 2.06074 2.68299 2.64508 2.04466 2.06915 2.06705 2.06497 2.63348 2.60096 2.04092 1.88060 2.14601 2.07956 2.05761 2.17969 2.04906 2.05443 1.97369 1.95606 1.84060 1.94995 1.86147 1.87306 2.12556 2.09431 2.06332 1.98516 1.86979 1.91051 1.91123 1.92232 1.86004 1.93908 1.91593 1.94208 1.88454 1.89229 1.88825 2.05942 2.14738 2.07638 2.12006 2.09557 2.06756 1.94226 1.94743 1.93659 1.87658 1.88041 1.87746 2.11070 2.04529 2.12719 2.08326 2.07736 2.12257 2.05685 2.10614 2.12019 3.13807 0.00062 -3.13735 0.00434 0.00479 -3.13670 -0.00418 3.13608 3.13816 -0.00477 -1.09607 2.04156 1.12703 -2.01852 -3.12370 0.01393 -0.96069 -3.07513 1.19775 3.09619 0.98175 -1.02856 1.05453 -1.05992 -3.07022 0.94911 3.03229 -1.16119 -3.09833 -1.01514 1.07457 -1.06368 1.01951 3.10922 0.00134 3.13897 -3.13636 0.00127 -3.13972 -0.00122 -0.00196 3.13655 -0.97970 1.11643 -3.07337 1.11143 -3.07562 -0.98223 -3.13171 -1.03558 1.05781 -0.00360 3.13789 -3.14101 0.00048 3.14111 0.00089 0.00257 -3.13766 3.13994 -0.00059 -0.00155 3.14110 -3.13934 0.00118 0.00089 3.14141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000010 0.001582 0.000270 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.837665e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 4 5 6 7 8 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 14 15 16 17 12 29 6 6 7 7 15 16 9 10 11 18 12 13 14 19 20 21 22 23 15 16 24 25 26 27 17 17 28 1.3321 0.9848 1.2156 1.247 1.2253 1.224 1.4613 1.4751 1.522 1.5453 1.5399 1.0962 1.4192 1.384 1.5307 1.0955 1.0921 1.0931 1.0933 1.0905 1.4198 1.3997 1.082 1.0949 1.0938 1.0927 1.3936 1.3764 1.08 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 2 2 3 4 4 5 9 9 9 10 10 11 8 8 12 8 8 8 14 14 19 8 8 8 21 21 22 1 1 9 9 9 16 10 10 10 25 25 26 6 6 12 7 7 13 15 15 16 1 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 29 3 15 15 5 16 16 10 11 18 11 18 18 12 13 13 14 19 20 19 20 20 21 22 23 22 23 23 9 15 15 16 24 24 25 26 27 26 27 27 12 17 17 13 17 17 16 28 28 107.7515 122.9523 119.1535 117.8942 124.8805 117.4059 117.7136 113.086 112.0779 105.4562 111.7266 106.6528 107.3132 121.7915 119.9911 118.2171 113.742 107.1304 109.4652 109.5019 110.1425 106.5721 111.1001 109.7736 111.2732 107.9758 108.4215 108.1893 117.9967 123.0324 118.9704 121.4728 120.0673 118.4597 111.2824 111.5796 110.9591 107.5211 107.7396 107.5698 120.9363 117.1864 121.8773 119.3625 119.0246 121.6129 117.8493 120.6731 121.4776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 2 2 3 3 4 4 5 5 10 10 11 11 18 18 9 9 9 11 11 11 18 18 18 9 9 9 10 10 10 18 18 18 8 8 13 13 8 8 12 12 8 8 8 19 19 19 20 20 20 1 1 9 9 9 9 24 24 6 6 12 12 7 7 13 1 1 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 12 12 15 15 15 15 16 16 16 16 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 9 15 12 17 12 17 13 17 13 17 12 13 12 13 12 13 14 19 20 14 19 20 14 19 20 21 22 23 21 22 23 21 22 23 1 15 1 15 16 24 16 24 25 26 27 25 26 27 25 26 27 6 17 6 17 7 17 7 17 16 28 16 28 15 28 15 179.8195 0.0615 -179.7813 0.2244 0.2491 -179.7452 -0.2401 179.6853 179.8043 -0.2703 -62.7916 116.9807 64.5911 -115.6366 -178.9635 0.8088 -55.0531 -176.1981 68.6201 177.3799 56.235 -58.9468 60.407 -60.738 -175.9198 54.3841 173.7404 -66.5277 -177.5092 -58.1528 61.579 -60.9359 58.4204 178.1523 0.0744 179.8425 -179.7018 0.0663 -179.8909 -0.0668 -0.1105 179.7136 -56.1381 63.9618 -176.0962 63.6728 -176.2273 -56.2854 -179.4427 -59.3428 60.5991 -0.2022 179.7919 -179.9579 0.0361 179.9761 0.0527 0.1493 -179.7741 179.9 -0.0351 -0.0942 179.9707 -179.8728 0.0618 0.0508 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 463 A 446 A 446 708 463 63 63 1249.1041578035 29 29 29 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 -0.0296468185 0.000000 4.113303 0.000000 2.553216 2.163733 0.000000 6.234805 6.170369 7.001275 0.000000 6.273971 4.792480 6.199167 2.171447 0.000000 2.900339 1.215587 1.247007 5.964765 4.993280 0.000000 5.592950 4.995197 6.000540 1.225335 1.224046 4.894018 0.000000 2.848814 6.140030 5.211904 5.056748 6.080625 5.077078 4.996002 0.000000 2.358712 4.757167 4.193497 4.112566 4.739869 3.794174 3.765425 1.522024 0.000000 3.061640 6.638617 5.457689 6.073506 7.023357 5.527202 5.985858 1.545319 2.559116 0.000000 3.074999 6.628090 5.463852 6.042197 6.991156 5.521692 5.954335 1.539895 2.539629 2.553638 0.000000 1.332052 3.597572 2.776963 4.936345 4.960655 2.506826 4.261361 2.570381 1.419248 3.190194 3.182506 0.000000 3.608794 4.914522 4.946502 2.728641 3.572508 4.222323 2.481921 2.517513 1.383989 3.599299 3.570993 2.405641 0.000000 3.865726 6.739715 5.865045 5.754796 6.702321 5.764013 5.712364 2.575999 3.047120 1.530697 3.933948 3.696244 3.675440 0.000000 2.419096 2.311614 2.322777 4.683137 4.106474 1.461257 3.726291 3.858923 2.445822 4.501387 4.488728 1.419786 2.761393 4.716289 0.000000 4.118173 4.071065 4.692898 2.311128 2.313785 3.694179 1.475100 3.818278 2.428462 4.788839 4.760638 2.786392 1.399717 4.695302 2.372478 0.000000 3.687263 2.696038 3.560001 3.546484 2.714800 2.436845 2.457741 4.365382 2.843771 5.179289 5.157123 2.459216 2.423497 5.159492 1.393602 1.376382 0.000000 3.902852 6.855642 6.159099 4.624539 6.004023 5.880029 4.828207 1.096157 2.099373 2.135516 2.139509 3.418054 2.510038 2.782454 4.544037 3.909302 4.757647 0.000000 3.947628 7.694221 6.423747 6.791498 7.935492 6.562534 6.841954 2.141321 3.472243 1.095450 2.724253 4.193351 4.438015 2.159308 5.544188 5.719201 6.204586 2.426029 0.000000 2.446130 6.263984 4.808216 6.734563 7.405827 5.098806 6.469381 2.169175 2.872221 1.092058 2.780956 2.997674 4.116768 2.164921 4.318173 5.141646 5.248750 3.043601 1.753574 0.000000 3.594363 6.632191 5.705564 5.703181 6.658547 5.622954 5.647904 2.185919 2.762538 3.507647 1.093148 3.450594 3.492123 4.750424 4.552164 4.576975 5.041754 2.490838 3.720920 3.794953 0.000000 3.978472 7.695232 6.442305 6.770003 7.913202 6.569927 6.821691 2.169244 3.477363 2.778483 1.093276 4.205154 4.428573 4.199338 5.546991 5.705831 6.196533 2.454690 2.495716 3.102992 1.768583 0.000000 2.473921 6.241444 4.811506 6.695959 7.360757 5.084694 6.428108 2.186080 2.858028 2.827153 1.090488 2.990006 4.087796 4.268367 4.297409 5.105454 5.215603 3.060889 3.101189 2.613005 1.771308 1.768821 0.000000 4.494296 5.964450 6.015198 2.391080 3.873724 5.303245 2.659720 2.713884 2.141639 3.812401 3.783473 3.395274 1.081986 3.801675 3.842736 2.138531 3.385465 2.243011 4.459726 4.556124 3.642743 4.447223 4.529241 0.000000 4.682393 7.328316 6.677525 5.301212 6.542144 6.423855 5.481644 2.817374 3.339251 2.181424 4.236744 4.290427 3.611670 1.094942 5.230995 4.692686 5.418701 2.579804 2.536609 3.081131 4.915603 4.410132 4.803885 3.429974 0.000000 3.528507 5.841531 5.158390 5.302227 5.956480 4.949515 5.081449 2.881191 2.771120 2.184286 4.306498 3.174976 3.283496 1.093829 3.954013 4.039966 4.350662 3.217649 3.079127 2.520718 5.016232 4.804101 4.527188 3.629232 1.765361 0.000000 4.496792 7.413463 6.405867 6.756747 7.649864 6.437563 6.707426 3.520373 4.072518 2.175712 4.724095 4.543864 4.750773 1.092735 5.542744 5.705579 6.071691 3.756436 2.483838 2.518797 5.637587 4.847466 4.945682 4.877775 1.766942 1.764130 0.000000 4.569609 2.381048 3.878374 3.895212 2.424338 2.638382 2.681493 5.445339 3.923766 6.225975 6.203507 3.437410 3.408149 6.119029 2.155022 2.147835 1.079995 5.813487 7.264701 6.254207 6.034187 7.254221 6.218241 4.279294 6.365418 5.238210 6.986107 0.000000 0.984787 3.552136 1.687626 6.770006 6.504597 2.359158 5.987292 3.826680 3.175525 3.967721 3.982219 1.882570 4.287757 4.642769 2.419450 4.530824 3.806180 4.867278 4.853160 3.242820 4.418421 4.882448 3.266092 5.257743 5.509864 4.173744 5.181242 4.515885 0.000000 C10H12N2O5 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 0 228.11739999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;6;7;1;2;3;4;5;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6963,1.6598,-.231;2.1463,3.0427,.2604;.0401,3.5052,.0827;2.3156,-3.112,-.1445;3.7253,-1.4796,.1066;.9894,2.6975,.1192;2.5938,-1.9234,-.0384;-2.3144,-1.1088,-.4927;-.906,-.5612,-.3104;-3.2403,-.8115,.7082;-2.9436,-.6563,-1.8233;-.6551,.8302,-.1857;.1718,-1.4278,-.2576;-2.6869,-1.3006,2.049;.6822,1.2751,-.0145;1.4795,-.9582,-.0887;1.7535,.3851,.0337;-2.2005,-2.198,-.5395;-4.1982,-1.3033,.5067;-3.4441,.2604,.754;-2.3001,-.9108,-2.6696;-3.9045,-1.1574,-1.9674;-3.1163,.4204,-1.8334;.0143,-2.4947,-.3448;-2.4665,-2.3727,2.0206;-1.762,-.7812,2.316;-3.4056,-1.1296,2.8542;2.7634,.745,.1642;-1.3537,2.5774,-.128; 0.4983318 0.4095126 0.2562252 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= 446 RedAO= T EigKep= 1.14D-06 NBF= 446 NBsUse= 445 1.00D-06 EigRej= 6.71D-07 NBFU= 445 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= 462 462 462 462 462 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -874.016366155039 -874.016366155 1 8.707586067477e+02 -4.540589633334e+03 1.546740149446e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415140052 LenY= 1414925220 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= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8965 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= 860000000 NMat= 87 IRICut= 217 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= 87 NMatS0= 87 NMatT0= 0 NMatD0= 87 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 84.71% of shell-pairs survive, threshold= 0.20 IRatSp=85. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 2.67D-14 1.11D-09 XBig12= 2.70D+02 8.69D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 2.67D-14 1.11D-09 XBig12= 1.80D+02 4.17D+00. 87 vectors produced by pass 2 Test12= 2.67D-14 1.11D-09 XBig12= 1.17D+00 1.23D-01. 87 vectors produced by pass 3 Test12= 2.67D-14 1.11D-09 XBig12= 8.30D-03 8.02D-03. 87 vectors produced by pass 4 Test12= 2.67D-14 1.11D-09 XBig12= 3.74D-05 4.16D-04. 77 vectors produced by pass 5 Test12= 2.67D-14 1.11D-09 XBig12= 6.45D-08 2.11D-05. 38 vectors produced by pass 6 Test12= 2.67D-14 1.11D-09 XBig12= 8.52D-11 1.03D-06. 3 vectors produced by pass 7 Test12= 2.67D-14 1.11D-09 XBig12= 1.07D-13 3.01D-08. 1 vectors produced by pass 8 Test12= 2.67D-14 1.11D-09 XBig12= 1.56D-16 1.63D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 554 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.594 -1.502 185.123 7.363 3.627 103.182 324.179 -5.276 314.914 17.979 11.280 146.656 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT29921.800S 2024-09-11T19:43:18.000 -19.19944 -19.19907 -19.19901 -19.17776 -19.17739 -14.59457 -14.57393 -10.31054 -10.27950 -10.26615 -10.24329 -10.23499 -10.23279 -10.20960 -10.18395 -10.17771 -10.17401 -1.27595 -1.25637 -1.12766 -1.09687 -1.08287 -0.93562 -0.86770 -0.85375 -0.80109 -0.75488 -0.74715 -0.73212 -0.67388 -0.65551 -0.63996 -0.60350 -0.59696 -0.58280 -0.58044 -0.56352 -0.56103 -0.55736 -0.54357 -0.52433 -0.49081 -0.48275 -0.47832 -0.45192 -0.44841 -0.44379 -0.43330 -0.42425 -0.40193 -0.39386 -0.37859 -0.36274 -0.36019 -0.35800 -0.35207 -0.34453 -0.34076 -0.33792 -0.33467 -0.31937 -0.31516 -0.28464 -0.13443 -0.11626 -0.04874 -0.02476 -0.01540 -0.00014 0.00562 0.00880 0.02710 0.02993 0.03576 0.03743 0.04299 0.04830 0.06137 0.06531 0.07059 0.07546 0.08054 0.08114 0.08258 0.09592 0.09950 0.10022 0.10438 0.10946 0.11387 0.11499 0.12304 0.12751 0.13012 0.13750 0.14250 0.14564 0.14725 0.15554 0.16167 0.16568 0.16683 0.16781 0.17106 0.17415 0.17659 0.17791 0.18180 0.18479 0.19026 0.19534 0.20125 0.20711 0.20831 0.21358 0.21459 0.22014 0.22335 0.22635 0.23101 0.23561 0.23993 0.24137 0.24577 0.24815 0.25412 0.25937 0.26120 0.27143 0.27367 0.27758 0.27980 0.28586 0.28810 0.29374 0.29592 0.30249 0.30944 0.31315 0.31750 0.31922 0.32264 0.32913 0.33047 0.33748 0.34265 0.34614 0.35611 0.36362 0.37382 0.39281 0.39382 0.40377 0.40737 0.41165 0.41681 0.42060 0.42950 0.44611 0.45214 0.45728 0.46049 0.46188 0.48401 0.49706 0.50419 0.50948 0.51629 0.52560 0.53912 0.54109 0.54600 0.55847 0.57352 0.58341 0.58532 0.59951 0.60912 0.62269 0.63060 0.63271 0.63677 0.64299 0.65320 0.66443 0.66566 0.66779 0.67584 0.68936 0.69293 0.70090 0.70697 0.71696 0.72287 0.73179 0.74036 0.75090 0.77078 0.77405 0.79096 0.81113 0.81286 0.82191 0.83843 0.85881 0.87270 0.88241 0.89146 0.90937 0.91915 0.92427 0.93928 0.95049 0.96065 0.97061 0.98611 1.00021 1.01002 1.01290 1.02389 1.02901 1.03969 1.04386 1.05385 1.06387 1.07805 1.09118 1.10907 1.12783 1.14036 1.15175 1.16229 1.17628 1.18195 1.18667 1.19708 1.20403 1.21594 1.21725 1.24078 1.26017 1.26502 1.26931 1.28545 1.30604 1.31994 1.34709 1.37281 1.38026 1.39882 1.40813 1.44025 1.45420 1.45576 1.48231 1.48958 1.50233 1.52080 1.52824 1.53562 1.53926 1.54606 1.55218 1.55694 1.56359 1.58326 1.58827 1.60127 1.61561 1.63580 1.64477 1.65764 1.66320 1.67123 1.68076 1.68384 1.69255 1.71399 1.71813 1.73544 1.75204 1.75924 1.77676 1.78983 1.79747 1.81951 1.83357 1.84180 1.85037 1.85882 1.86947 1.88290 1.89962 1.92257 1.93516 1.95698 1.97572 1.98833 1.99370 2.03298 2.04403 2.04602 2.07077 2.07733 2.09183 2.12065 2.14374 2.16800 2.17451 2.19242 2.20918 2.23007 2.23883 2.25721 2.27035 2.27365 2.28998 2.31401 2.36228 2.38065 2.38946 2.41449 2.43946 2.45289 2.46169 2.47186 2.48422 2.51036 2.51525 2.56234 2.56605 2.57260 2.59112 2.61113 2.62414 2.62871 2.63497 2.66242 2.67658 2.67796 2.70380 2.70545 2.71021 2.73721 2.74220 2.75989 2.76424 2.76945 2.77491 2.79217 2.80497 2.81015 2.81647 2.82685 2.83527 2.86675 2.87965 2.88652 2.89810 2.91723 2.92350 2.94907 3.00544 3.03265 3.04320 3.05279 3.07686 3.08622 3.09101 3.10009 3.14660 3.17156 3.18091 3.21569 3.22881 3.26603 3.29725 3.31390 3.32414 3.36426 3.37684 3.41762 3.44823 3.48596 3.52674 3.54755 3.57989 3.65840 3.67897 3.70356 3.75401 3.77398 3.77914 3.78495 3.79150 3.80209 3.80999 3.81313 3.81574 3.85480 3.87222 3.92767 4.05635 4.11653 4.16008 4.18509 4.30522 4.36215 4.50585 4.54168 4.68343 4.73265 4.80294 4.95545 4.97727 4.98272 5.00099 5.01260 5.09976 5.11860 5.16170 5.17920 5.50134 5.67718 5.74268 5.78332 6.22062 6.25429 23.51561 23.82151 23.85150 23.87467 23.88906 23.95038 23.96577 23.98957 24.05730 24.13078 35.36425 35.40474 49.86322 49.88447 49.94014 49.98634 49.98946 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 O O O O O N N C C C C C C C C C C H H H H H H H H H H H H -0.211594 0.037167 -0.031498 0.014233 0.013641 -0.263666 -0.251339 -0.038691 1.799011 -0.097872 -0.594295 -1.482051 -1.028760 -0.559033 0.193828 -0.176958 0.675238 0.118219 0.136662 0.161591 0.145793 0.141227 0.168628 0.168504 0.136516 0.137937 0.150080 0.196408 0.341076 -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 O O O O O N N C C C C C C C C C C 0.129481 0.037167 -0.031498 0.014233 0.013641 -0.263666 -0.251339 0.079528 1.799011 0.200380 -0.138648 -1.482051 -0.860256 -0.134499 0.193828 -0.176958 0.871646 0.00000 -1.80426843e+00 -1.46267859e-01 -1.56582608e-01 1.95593564e+02 -1.50197677e+00 1.85123083e+02 7.36281065e+00 3.62650078e+00 1.03182294e+02 -0.0006 -0.0005 0.0003 1.0099 2.4484 2.7209 36.8553 43.2063 52.5030 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.8544 43.2057 52.5026 66.7035 103.1581 138.0341 156.3435 176.1363 183.0149 216.2866 231.6500 257.4839 274.1105 335.5829 352.6239 358.4381 383.7771 398.4097 434.6625 455.8506 508.8632 523.8451 551.1969 564.3411 680.1777 715.4550 721.7289 733.7688 753.0503 777.9034 778.7903 820.2576 839.1691 853.1532 925.3685 940.3309 946.4084 953.7366 987.9303 1022.7260 1030.7711 1098.7482 1113.3863 1133.7160 1178.7130 1195.1568 1243.7058 1283.2739 1287.0594 1316.7596 1326.2542 1346.3715 1362.8345 1377.2619 1389.8686 1416.9903 1420.4219 1426.6485 1466.2646 1489.9613 1495.5782 1502.4799 1503.5038 1506.6559 1513.9707 1571.0841 1600.7974 1639.4051 1651.3076 3013.7441 3018.9503 3027.1290 3032.7451 3069.5380 3090.4589 3091.7771 3095.0335 3121.1698 3209.0341 3238.9994 3402.5649 3.4246 13.4736 7.5554 4.8650 3.6932 6.3077 5.5441 3.8881 2.7156 2.0744 1.2729 1.4097 3.6288 5.5863 10.5754 6.3820 8.3405 3.5859 5.7580 3.6742 5.1389 3.8484 4.6514 4.9909 4.3409 10.5406 8.1896 9.2764 7.2086 1.3887 2.0378 1.5517 4.9789 2.7447 3.3744 1.3751 7.3986 1.4286 1.3414 1.6045 2.9092 1.8765 2.2696 1.7202 2.1426 2.2972 2.4393 3.8893 1.5160 2.1066 1.5161 2.1416 8.1627 1.5289 1.5724 1.2225 1.2745 2.4215 2.9290 2.4498 1.0549 1.0614 1.1885 1.0790 1.1259 11.4812 5.4816 7.7937 6.4367 1.0825 1.0380 1.0630 1.0420 1.0965 1.1021 1.1013 1.0981 1.1001 1.0912 1.0919 1.0664 0.0027 0.0148 0.0123 0.0128 0.0232 0.0708 0.0798 0.0711 0.0536 0.0572 0.0402 0.0551 0.1606 0.3707 0.7748 0.4831 0.7238 0.3354 0.6410 0.4498 0.7840 0.6222 0.8326 0.9365 1.1832 3.1789 2.5134 2.9427 2.4085 0.4951 0.7282 0.6151 2.0658 1.1771 1.7025 0.7164 3.9044 0.7656 0.7713 0.9888 1.8212 1.3347 1.6577 1.3027 1.7539 1.9333 2.2231 3.7737 1.4796 2.1520 1.5712 2.2873 8.9324 1.7087 1.7896 1.4463 1.5151 2.9039 3.7102 3.2043 1.3902 1.4117 1.5829 1.4431 1.5205 16.6969 8.2762 12.3414 10.3412 5.7929 5.5738 5.7391 5.6465 6.0868 6.2015 6.2026 6.1974 6.3141 6.6204 6.7490 7.2743 0.0237 0.0324 0.2098 0.3176 0.0325 5.7843 1.0151 3.0779 0.8249 0.1380 0.2732 0.0721 0.0142 0.8853 0.3128 0.7823 6.7398 1.2602 0.6204 2.4691 0.2465 5.4450 0.6315 0.2545 12.8169 24.8089 27.4825 1.3408 4.8593 58.5472 41.7749 0.3842 2.4856 9.0232 5.1647 20.6412 39.2294 2.8317 2.9706 11.1614 1.2999 51.6952 8.6762 111.4198 1.5939 39.4007 14.2879 128.1426 33.8667 143.9029 60.5863 111.8913 358.9151 15.8838 27.4288 3.9059 9.4057 26.5287 229.3479 104.8241 3.9136 14.0457 2.6733 3.0634 6.0255 32.2272 232.4288 171.6021 104.5675 10.2254 25.5208 14.6087 46.5570 9.2530 1.6167 73.9475 30.7119 14.8972 3.8605 26.7586 383.3587 -0.01 -0.04 -0.01 -0.03 -0.02 0.11 -0.03 -0.03 0.03 0.04 -0.00 -0.09 0.02 0.01 -0.08 -0.02 -0.02 0.06 0.03 0.00 -0.07 0.01 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -874.0163662 9.111E-9 1.335E-5 0.2222424 0.2381164 -873.7782498 -873.7773056 -873.8384657 1.4833921,-9.4267437,7.9433516,-1.4285027,0.6999096,-0.0118176 C01 [X(C10H12N2O5)] -1.6545096 -0.7307566 0.1728864 -0.6432922 -0.2156288 0.0309516 -0.3935564 -1.3363316 0.0418485 0.035943 0.0155919 -0.3030263 -1.2982161 0.1484747 0.1327684 0.0218607 -0.456433 -0.0043651 0.1447 -0.0240785 -0.2269319 -0.6352268 -0.0668523 0.0439484 -0.0386532 -1.1965889 -0.0025634 0.0486765 -0.0063036 -0.254217 -0.6586254 0.220713 0.0577162 0.2640836 -1.1320993 -0.0552728 0.057191 -0.0422523 -0.238029 -1.0916011 -0.3206324 0.0995268 -0.2840911 -0.7015042 0.0232011 0.1098549 0.0372647 -0.2432914 1.9087493 -0.3960273 -0.20928 -0.371894 1.7712024 0.0597056 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AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;6;7;1;2;3;4;5;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7949,-2.2837,.2308;3.2372,-1.6693,-.3019;1.6072,-3.0792,-.1091;.4596,3.8229,.139;2.4739,3.059,-.1341;2.057,-1.9168,-.1487;1.2691,2.9103,.0234;-2.654,-.1438,.5146;-1.1568,.0455,.3169;-3.3391,-.8446,-.6802;-2.9779,-.8431,1.8478;-.275,-1.0583,.1816;-.6223,1.3208,.2603;-3.0994,-.1493,-2.0226;1.111,-.8125,-.0037;.7494,1.5308,.0773;1.6287,.4803,-.0557;-3.072,.8681,.567;-4.4135,-.8686,-.4674;-3.0084,-1.8842,-.7308;-2.5245,-.314,2.69;-4.06,-.8602,2.0031;-2.6171,-1.8721,1.8527;-1.2679,2.1839,.3553;-3.4158,.8984,-1.9896;-2.0416,-.1652,-2.3007;-3.6583,-.6408,-2.8227;2.6867,.6448,-.197;-.0579,-2.9273,.1193; Gaussian 16 11-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C10H12N2O5)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=readoutput=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 0 228.11739999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;6;7;1;2;3;4;5;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7949,-2.2837,.2308;3.2372,-1.6693,-.3019;1.6072,-3.0792,-.1091;.4596,3.8229,.139;2.4739,3.059,-.1341;2.057,-1.9168,-.1487;1.2691,2.9103,.0234;-2.654,-.1438,.5146;-1.1568,.0455,.3169;-3.3391,-.8446,-.6802;-2.9779,-.8431,1.8478;-.275,-1.0583,.1816;-.6223,1.3208,.2603;-3.0994,-.1493,-2.0226;1.111,-.8125,-.0037;.7494,1.5308,.0773;1.6287,.4803,-.0557;-3.072,.8681,.567;-4.4135,-.8686,-.4674;-3.0084,-1.8842,-.7308;-2.5245,-.314,2.69;-4.06,-.8602,2.0031;-2.6171,-1.8721,1.8527;-1.2679,2.1839,.3553;-3.4158,.8984,-1.9896;-2.0416,-.1652,-2.3007;-3.6583,-.6408,-2.8227;2.6867,.6448,-.197;-.0579,-2.9273,.1193; 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 dinoseb CONF2 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 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 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 463 A 446 A 446 708 463 63 63 1249.1041578035 29 29 29 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 -0.0296468185 0.000000 4.113303 0.000000 2.553216 2.163733 0.000000 6.234805 6.170369 7.001275 0.000000 6.273971 4.792480 6.199167 2.171447 0.000000 2.900339 1.215587 1.247007 5.964765 4.993280 0.000000 5.592950 4.995197 6.000540 1.225335 1.224046 4.894018 0.000000 2.848814 6.140030 5.211904 5.056748 6.080625 5.077078 4.996002 0.000000 2.358712 4.757167 4.193497 4.112566 4.739869 3.794174 3.765425 1.522024 0.000000 3.061640 6.638617 5.457689 6.073506 7.023357 5.527202 5.985858 1.545319 2.559116 0.000000 3.074999 6.628090 5.463852 6.042197 6.991156 5.521692 5.954335 1.539895 2.539629 2.553638 0.000000 1.332052 3.597572 2.776963 4.936345 4.960655 2.506826 4.261361 2.570381 1.419248 3.190194 3.182506 0.000000 3.608794 4.914522 4.946502 2.728641 3.572508 4.222323 2.481921 2.517513 1.383989 3.599299 3.570993 2.405641 0.000000 3.865726 6.739715 5.865045 5.754796 6.702321 5.764013 5.712364 2.575999 3.047120 1.530697 3.933948 3.696244 3.675440 0.000000 2.419096 2.311614 2.322777 4.683137 4.106474 1.461257 3.726291 3.858923 2.445822 4.501387 4.488728 1.419786 2.761393 4.716289 0.000000 4.118173 4.071065 4.692898 2.311128 2.313785 3.694179 1.475100 3.818278 2.428462 4.788839 4.760638 2.786392 1.399717 4.695302 2.372478 0.000000 3.687263 2.696038 3.560001 3.546484 2.714800 2.436845 2.457741 4.365382 2.843771 5.179289 5.157123 2.459216 2.423497 5.159492 1.393602 1.376382 0.000000 3.902852 6.855642 6.159099 4.624539 6.004023 5.880029 4.828207 1.096157 2.099373 2.135516 2.139509 3.418054 2.510038 2.782454 4.544037 3.909302 4.757647 0.000000 3.947628 7.694221 6.423747 6.791498 7.935492 6.562534 6.841954 2.141321 3.472243 1.095450 2.724253 4.193351 4.438015 2.159308 5.544188 5.719201 6.204586 2.426029 0.000000 2.446130 6.263984 4.808216 6.734563 7.405827 5.098806 6.469381 2.169175 2.872221 1.092058 2.780956 2.997674 4.116768 2.164921 4.318173 5.141646 5.248750 3.043601 1.753574 0.000000 3.594363 6.632191 5.705564 5.703181 6.658547 5.622954 5.647904 2.185919 2.762538 3.507647 1.093148 3.450594 3.492123 4.750424 4.552164 4.576975 5.041754 2.490838 3.720920 3.794953 0.000000 3.978472 7.695232 6.442305 6.770003 7.913202 6.569927 6.821691 2.169244 3.477363 2.778483 1.093276 4.205154 4.428573 4.199338 5.546991 5.705831 6.196533 2.454690 2.495716 3.102992 1.768583 0.000000 2.473921 6.241444 4.811506 6.695959 7.360757 5.084694 6.428108 2.186080 2.858028 2.827153 1.090488 2.990006 4.087796 4.268367 4.297409 5.105454 5.215603 3.060889 3.101189 2.613005 1.771308 1.768821 0.000000 4.494296 5.964450 6.015198 2.391080 3.873724 5.303245 2.659720 2.713884 2.141639 3.812401 3.783473 3.395274 1.081986 3.801675 3.842736 2.138531 3.385465 2.243011 4.459726 4.556124 3.642743 4.447223 4.529241 0.000000 4.682393 7.328316 6.677525 5.301212 6.542144 6.423855 5.481644 2.817374 3.339251 2.181424 4.236744 4.290427 3.611670 1.094942 5.230995 4.692686 5.418701 2.579804 2.536609 3.081131 4.915603 4.410132 4.803885 3.429974 0.000000 3.528507 5.841531 5.158390 5.302227 5.956480 4.949515 5.081449 2.881191 2.771120 2.184286 4.306498 3.174976 3.283496 1.093829 3.954013 4.039966 4.350662 3.217649 3.079127 2.520718 5.016232 4.804101 4.527188 3.629232 1.765361 0.000000 4.496792 7.413463 6.405867 6.756747 7.649864 6.437563 6.707426 3.520373 4.072518 2.175712 4.724095 4.543864 4.750773 1.092735 5.542744 5.705579 6.071691 3.756436 2.483838 2.518797 5.637587 4.847466 4.945682 4.877775 1.766942 1.764130 0.000000 4.569609 2.381048 3.878374 3.895212 2.424338 2.638382 2.681493 5.445339 3.923766 6.225975 6.203507 3.437410 3.408149 6.119029 2.155022 2.147835 1.079995 5.813487 7.264701 6.254207 6.034187 7.254221 6.218241 4.279294 6.365418 5.238210 6.986107 0.000000 0.984787 3.552136 1.687626 6.770006 6.504597 2.359158 5.987292 3.826680 3.175525 3.967721 3.982219 1.882570 4.287757 4.642769 2.419450 4.530824 3.806180 4.867278 4.853160 3.242820 4.418421 4.882448 3.266092 5.257743 5.509864 4.173744 5.181242 4.515885 0.000000 C10H12N2O5 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 0 228.11739999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;6;7;1;2;3;4;5;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6963,1.6598,-.231;2.1463,3.0427,.2604;.0401,3.5052,.0827;2.3156,-3.112,-.1445;3.7253,-1.4796,.1066;.9894,2.6975,.1192;2.5938,-1.9234,-.0384;-2.3144,-1.1088,-.4927;-.906,-.5612,-.3104;-3.2403,-.8115,.7082;-2.9436,-.6563,-1.8233;-.6551,.8302,-.1857;.1718,-1.4278,-.2576;-2.6869,-1.3006,2.049;.6822,1.2751,-.0145;1.4795,-.9582,-.0887;1.7535,.3851,.0337;-2.2005,-2.198,-.5395;-4.1982,-1.3033,.5067;-3.4441,.2604,.754;-2.3001,-.9108,-2.6696;-3.9045,-1.1574,-1.9674;-3.1163,.4204,-1.8334;.0143,-2.4947,-.3448;-2.4665,-2.3727,2.0206;-1.762,-.7812,2.316;-3.4056,-1.1296,2.8542;2.7634,.745,.1642;-1.3537,2.5774,-.128; 0.4983318 0.4095126 0.2562252 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= 446 RedAO= T EigKep= 1.14D-06 NBF= 446 NBsUse= 445 1.00D-06 EigRej= 6.71D-07 NBFU= 445 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= 462 462 462 462 462 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -874.016366154970 -874.016366154997 -0.000000000027 -874.016366155006 -0.000000000009 -874.016366155 3 8.707586071371e+02 -4.540589633505e+03 1.546740149228e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415140052 LenY= 1414925220 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. PT591.500S 2024-09-11T19:44:33.000 -19.19944 -19.19907 -19.19901 -19.17776 -19.17739 -14.59457 -14.57393 -10.31054 -10.27950 -10.26615 -10.24329 -10.23499 -10.23279 -10.20960 -10.18395 -10.17771 -10.17401 -1.27595 -1.25637 -1.12766 -1.09687 -1.08287 -0.93562 -0.86770 -0.85375 -0.80109 -0.75488 -0.74715 -0.73212 -0.67388 -0.65551 -0.63996 -0.60350 -0.59696 -0.58280 -0.58044 -0.56352 -0.56103 -0.55736 -0.54357 -0.52433 -0.49081 -0.48275 -0.47832 -0.45192 -0.44841 -0.44379 -0.43330 -0.42425 -0.40193 -0.39386 -0.37859 -0.36274 -0.36019 -0.35800 -0.35207 -0.34453 -0.34076 -0.33792 -0.33467 -0.31937 -0.31516 -0.28464 -0.13443 -0.11626 -0.04874 -0.02476 -0.01540 -0.00014 0.00562 0.00880 0.02710 0.02993 0.03576 0.03743 0.04299 0.04830 0.06137 0.06531 0.07059 0.07546 0.08054 0.08114 0.08258 0.09592 0.09950 0.10022 0.10438 0.10946 0.11387 0.11499 0.12304 0.12751 0.13012 0.13750 0.14250 0.14564 0.14725 0.15554 0.16167 0.16568 0.16683 0.16781 0.17106 0.17415 0.17659 0.17791 0.18180 0.18479 0.19026 0.19534 0.20125 0.20711 0.20831 0.21358 0.21459 0.22014 0.22335 0.22635 0.23101 0.23561 0.23993 0.24137 0.24577 0.24815 0.25412 0.25937 0.26120 0.27143 0.27367 0.27758 0.27980 0.28586 0.28810 0.29374 0.29592 0.30249 0.30944 0.31315 0.31750 0.31922 0.32264 0.32913 0.33047 0.33748 0.34265 0.34614 0.35611 0.36362 0.37382 0.39281 0.39382 0.40377 0.40737 0.41165 0.41681 0.42060 0.42950 0.44611 0.45214 0.45728 0.46049 0.46188 0.48401 0.49706 0.50419 0.50948 0.51629 0.52560 0.53912 0.54109 0.54600 0.55847 0.57352 0.58341 0.58532 0.59951 0.60912 0.62269 0.63060 0.63271 0.63677 0.64299 0.65320 0.66443 0.66566 0.66779 0.67584 0.68936 0.69293 0.70090 0.70697 0.71696 0.72287 0.73179 0.74036 0.75090 0.77078 0.77405 0.79096 0.81113 0.81286 0.82191 0.83843 0.85881 0.87270 0.88241 0.89146 0.90937 0.91915 0.92427 0.93928 0.95049 0.96065 0.97061 0.98611 1.00021 1.01002 1.01290 1.02389 1.02901 1.03969 1.04386 1.05385 1.06387 1.07805 1.09118 1.10907 1.12783 1.14036 1.15175 1.16229 1.17628 1.18195 1.18667 1.19708 1.20403 1.21594 1.21725 1.24078 1.26017 1.26502 1.26931 1.28545 1.30604 1.31994 1.34709 1.37281 1.38026 1.39882 1.40813 1.44025 1.45420 1.45576 1.48231 1.48958 1.50233 1.52080 1.52824 1.53562 1.53926 1.54606 1.55218 1.55694 1.56359 1.58326 1.58827 1.60127 1.61561 1.63580 1.64477 1.65764 1.66320 1.67123 1.68076 1.68384 1.69255 1.71399 1.71813 1.73544 1.75204 1.75924 1.77676 1.78983 1.79747 1.81951 1.83357 1.84180 1.85037 1.85882 1.86947 1.88290 1.89962 1.92257 1.93516 1.95698 1.97572 1.98833 1.99370 2.03298 2.04403 2.04602 2.07077 2.07733 2.09183 2.12065 2.14374 2.16800 2.17451 2.19242 2.20918 2.23007 2.23883 2.25721 2.27035 2.27365 2.28998 2.31401 2.36228 2.38065 2.38946 2.41449 2.43946 2.45289 2.46169 2.47186 2.48422 2.51036 2.51525 2.56234 2.56605 2.57260 2.59112 2.61113 2.62414 2.62871 2.63497 2.66242 2.67658 2.67796 2.70380 2.70545 2.71021 2.73721 2.74220 2.75989 2.76424 2.76945 2.77491 2.79217 2.80497 2.81015 2.81647 2.82685 2.83527 2.86675 2.87965 2.88652 2.89810 2.91723 2.92350 2.94907 3.00544 3.03265 3.04320 3.05279 3.07686 3.08622 3.09101 3.10009 3.14660 3.17156 3.18091 3.21569 3.22881 3.26603 3.29725 3.31390 3.32414 3.36426 3.37684 3.41762 3.44823 3.48596 3.52674 3.54755 3.57989 3.65840 3.67897 3.70356 3.75401 3.77398 3.77914 3.78495 3.79150 3.80209 3.80999 3.81313 3.81574 3.85480 3.87222 3.92767 4.05635 4.11653 4.16008 4.18509 4.30522 4.36215 4.50585 4.54168 4.68343 4.73265 4.80294 4.95545 4.97727 4.98272 5.00099 5.01260 5.09976 5.11860 5.16170 5.17920 5.50134 5.67718 5.74268 5.78332 6.22062 6.25429 23.51561 23.82151 23.85150 23.87467 23.88906 23.95038 23.96577 23.98957 24.05730 24.13078 35.36425 35.40474 49.86322 49.88447 49.94014 49.98634 49.98946 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 O O O O O N N C C C C C C C C C C H H H H H H H H H H H H -0.211594 0.037167 -0.031499 0.014232 0.013642 -0.263666 -0.251339 -0.038691 1.799011 -0.097872 -0.594295 -1.482051 -1.028760 -0.559033 0.193829 -0.176959 0.675238 0.118219 0.136662 0.161591 0.145793 0.141227 0.168628 0.168504 0.136516 0.137937 0.150080 0.196408 0.341076 -0.00000 -4.5860 -0.3718 -0.3980 4.6182 -112.0120 -116.8054 -98.3545 7.1862 -0.7475 -0.4112 -2.9547 -7.7481 10.7028 7.1862 -0.7475 -0.4112 -45.1794 -5.8225 0.9745 -43.8353 22.0954 -1.3596 9.9401 6.0713 -4.1980 -3.0508 -3070.5686 -2394.5360 -529.6169 84.1471 -9.9761 -13.5022 -14.5472 -0.9601 8.5250 -931.9659 -553.7593 -427.8596 1.9825 0.3327 -13.1917 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS6 ALCAMI 2024-09-11T00:00:00.000 0 Wavefunction dinoseb CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-874.0163662 RMSD=1.166e-09 Dipole=-1.6545057,-0.7307575,0.1728858 Quadrupole=1.4834115,-9.4267617,7.9433502,-1.4284913,0.6999082,-0.0118197 PG=C01 [X(C10H12N2O5)] 0 -0.7949491797 -2.2837132926 0.2307604233 0 3.2371835921 -1.6693293817 -0.3018773579 0 1.6072474947 -3.079249352 -0.1090733569 0 0.4596364674 3.822872631 0.139036032 0 2.4738592247 3.0589935345 -0.1340555371 0 2.0569603708 -1.9168311719 -0.1486820443 0 1.2691183979 2.9102926422 0.0233527877 0 -2.6540147542 -0.1438420529 0.5146031126 0 -1.1568073626 0.0454835432 0.3169121787 0 -3.3391383059 -0.8446394538 -0.6801775289 0 -2.9779482909 -0.8431025758 1.8477868709 0 -0.2749965198 -1.0583159057 0.1816306168 0 -0.6222844844 1.3208265887 0.2602575216 0 -3.0994112962 -0.1493074577 -2.0225929064 0 1.1110159143 -0.8125442835 -0.0037308936 0 0.7494382092 1.5308189816 0.0772623444 0 1.6287187603 0.4802862788 -0.0556778195 0 -3.0720282279 0.8681252003 0.5670270237 0 -4.4134636787 -0.8685611059 -0.46742425 0 -3.0084056244 -1.8841810517 -0.7307676104 0 -2.5245305415 -0.3139608159 2.6900424841 0 -4.0599986137 -0.860184421 2.0031200718 0 -2.6170571182 -1.8721295862 1.8527366605 0 -1.2678633064 2.1838969106 0.3552894469 0 -3.4158332703 0.8983977473 -1.989586055 0 -2.041641054 -0.1652371214 -2.3006772504 0 -3.6582616495 -0.6408403937 -2.8226877419 0 2.6867049214 0.6448375957 -0.1970216767 0 -0.0579400099 -2.927290468 0.1192675832 Gaussian 16 11-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C10H12N2O5)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.11739999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;6;7;1;2;3;4;5;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7949,-2.2837,.2308;3.2372,-1.6693,-.3019;1.6072,-3.0792,-.1091;.4596,3.8229,.139;2.4739,3.059,-.1341;2.057,-1.9168,-.1487;1.2691,2.9103,.0234;-2.654,-.1438,.5146;-1.1568,.0455,.3169;-3.3391,-.8446,-.6802;-2.9779,-.8431,1.8478;-.275,-1.0583,.1816;-.6223,1.3208,.2603;-3.0994,-.1493,-2.0226;1.111,-.8125,-.0037;.7494,1.5308,.0773;1.6287,.4803,-.0557;-3.072,.8681,.567;-4.4135,-.8686,-.4674;-3.0084,-1.8842,-.7308;-2.5245,-.314,2.69;-4.06,-.8602,2.0031;-2.6171,-1.8721,1.8527;-1.2679,2.1839,.3553;-3.4158,.8984,-1.9896;-2.0416,-.1652,-2.3007;-3.6583,-.6408,-2.8227;2.6867,.6448,-.197;-.0579,-2.9273,.1193; 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 dinoseb CONF2 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 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 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 463 A 446 A 446 708 463 63 63 1249.1041578035 29 29 29 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 -0.0296468185 0.000000 4.113303 0.000000 2.553216 2.163733 0.000000 6.234805 6.170369 7.001275 0.000000 6.273971 4.792480 6.199167 2.171447 0.000000 2.900339 1.215587 1.247007 5.964765 4.993280 0.000000 5.592950 4.995197 6.000540 1.225335 1.224046 4.894018 0.000000 2.848814 6.140030 5.211904 5.056748 6.080625 5.077078 4.996002 0.000000 2.358712 4.757167 4.193497 4.112566 4.739869 3.794174 3.765425 1.522024 0.000000 3.061640 6.638617 5.457689 6.073506 7.023357 5.527202 5.985858 1.545319 2.559116 0.000000 3.074999 6.628090 5.463852 6.042197 6.991156 5.521692 5.954335 1.539895 2.539629 2.553638 0.000000 1.332052 3.597572 2.776963 4.936345 4.960655 2.506826 4.261361 2.570381 1.419248 3.190194 3.182506 0.000000 3.608794 4.914522 4.946502 2.728641 3.572508 4.222323 2.481921 2.517513 1.383989 3.599299 3.570993 2.405641 0.000000 3.865726 6.739715 5.865045 5.754796 6.702321 5.764013 5.712364 2.575999 3.047120 1.530697 3.933948 3.696244 3.675440 0.000000 2.419096 2.311614 2.322777 4.683137 4.106474 1.461257 3.726291 3.858923 2.445822 4.501387 4.488728 1.419786 2.761393 4.716289 0.000000 4.118173 4.071065 4.692898 2.311128 2.313785 3.694179 1.475100 3.818278 2.428462 4.788839 4.760638 2.786392 1.399717 4.695302 2.372478 0.000000 3.687263 2.696038 3.560001 3.546484 2.714800 2.436845 2.457741 4.365382 2.843771 5.179289 5.157123 2.459216 2.423497 5.159492 1.393602 1.376382 0.000000 3.902852 6.855642 6.159099 4.624539 6.004023 5.880029 4.828207 1.096157 2.099373 2.135516 2.139509 3.418054 2.510038 2.782454 4.544037 3.909302 4.757647 0.000000 3.947628 7.694221 6.423747 6.791498 7.935492 6.562534 6.841954 2.141321 3.472243 1.095450 2.724253 4.193351 4.438015 2.159308 5.544188 5.719201 6.204586 2.426029 0.000000 2.446130 6.263984 4.808216 6.734563 7.405827 5.098806 6.469381 2.169175 2.872221 1.092058 2.780956 2.997674 4.116768 2.164921 4.318173 5.141646 5.248750 3.043601 1.753574 0.000000 3.594363 6.632191 5.705564 5.703181 6.658547 5.622954 5.647904 2.185919 2.762538 3.507647 1.093148 3.450594 3.492123 4.750424 4.552164 4.576975 5.041754 2.490838 3.720920 3.794953 0.000000 3.978472 7.695232 6.442305 6.770003 7.913202 6.569927 6.821691 2.169244 3.477363 2.778483 1.093276 4.205154 4.428573 4.199338 5.546991 5.705831 6.196533 2.454690 2.495716 3.102992 1.768583 0.000000 2.473921 6.241444 4.811506 6.695959 7.360757 5.084694 6.428108 2.186080 2.858028 2.827153 1.090488 2.990006 4.087796 4.268367 4.297409 5.105454 5.215603 3.060889 3.101189 2.613005 1.771308 1.768821 0.000000 4.494296 5.964450 6.015198 2.391080 3.873724 5.303245 2.659720 2.713884 2.141639 3.812401 3.783473 3.395274 1.081986 3.801675 3.842736 2.138531 3.385465 2.243011 4.459726 4.556124 3.642743 4.447223 4.529241 0.000000 4.682393 7.328316 6.677525 5.301212 6.542144 6.423855 5.481644 2.817374 3.339251 2.181424 4.236744 4.290427 3.611670 1.094942 5.230995 4.692686 5.418701 2.579804 2.536609 3.081131 4.915603 4.410132 4.803885 3.429974 0.000000 3.528507 5.841531 5.158390 5.302227 5.956480 4.949515 5.081449 2.881191 2.771120 2.184286 4.306498 3.174976 3.283496 1.093829 3.954013 4.039966 4.350662 3.217649 3.079127 2.520718 5.016232 4.804101 4.527188 3.629232 1.765361 0.000000 4.496792 7.413463 6.405867 6.756747 7.649864 6.437563 6.707426 3.520373 4.072518 2.175712 4.724095 4.543864 4.750773 1.092735 5.542744 5.705579 6.071691 3.756436 2.483838 2.518797 5.637587 4.847466 4.945682 4.877775 1.766942 1.764130 0.000000 4.569609 2.381048 3.878374 3.895212 2.424338 2.638382 2.681493 5.445339 3.923766 6.225975 6.203507 3.437410 3.408149 6.119029 2.155022 2.147835 1.079995 5.813487 7.264701 6.254207 6.034187 7.254221 6.218241 4.279294 6.365418 5.238210 6.986107 0.000000 0.984787 3.552136 1.687626 6.770006 6.504597 2.359158 5.987292 3.826680 3.175525 3.967721 3.982219 1.882570 4.287757 4.642769 2.419450 4.530824 3.806180 4.867278 4.853160 3.242820 4.418421 4.882448 3.266092 5.257743 5.509864 4.173744 5.181242 4.515885 0.000000 C10H12N2O5 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 0 228.11739999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;6;7;1;2;3;4;5;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6963,1.6598,-.231;2.1463,3.0427,.2604;.0401,3.5052,.0827;2.3156,-3.112,-.1445;3.7253,-1.4796,.1066;.9894,2.6975,.1192;2.5938,-1.9234,-.0384;-2.3144,-1.1088,-.4927;-.906,-.5612,-.3104;-3.2403,-.8115,.7082;-2.9436,-.6563,-1.8233;-.6551,.8302,-.1857;.1718,-1.4278,-.2576;-2.6869,-1.3006,2.049;.6822,1.2751,-.0145;1.4795,-.9582,-.0887;1.7535,.3851,.0337;-2.2005,-2.198,-.5395;-4.1982,-1.3033,.5067;-3.4441,.2604,.754;-2.3001,-.9108,-2.6696;-3.9045,-1.1574,-1.9674;-3.1163,.4204,-1.8334;.0143,-2.4947,-.3448;-2.4665,-2.3727,2.0206;-1.762,-.7812,2.316;-3.4056,-1.1296,2.8542;2.7634,.745,.1642;-1.3537,2.5774,-.128; 0.4983318 0.4095126 0.2562252 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= 446 RedAO= T EigKep= 1.14D-06 NBF= 446 NBsUse= 445 1.00D-06 EigRej= 6.71D-07 NBFU= 445 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= 462 462 462 462 462 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -874.016366154973 -874.016366154992 -0.000000000020 -874.016366155123 -0.000000000131 -874.016366155 3 8.707586071371e+02 -4.540589633505e+03 1.546740149228e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415140052 LenY= 1414925220 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.4605 358.29 0.0423 0.000 63 64 0.69630 -873.889196263 2 Singlet-A 3.8074 325.64 0.0000 0.000 61 64 -0.13902 61 65 0.68239 61 67 -0.10617 3 Singlet-A 3.9297 315.50 0.0000 0.000 57 64 0.42206 58 64 0.48911 60 64 0.25143 4 Singlet-A 4.1313 300.11 0.0975 0.000 62 64 -0.22308 62 65 0.11416 63 65 0.65276 5 Singlet-A 4.3196 287.03 0.0000 0.000 53 64 0.15523 54 64 0.18025 56 64 -0.17286 57 64 0.23599 58 64 -0.11218 58 65 -0.17442 60 64 -0.24153 60 65 0.46476 61 64 -0.11319 6 Singlet-A 4.3467 285.24 0.0007 0.000 53 64 -0.19879 54 64 -0.20858 56 64 0.17012 57 64 -0.24958 58 64 0.23016 58 65 -0.13437 60 65 0.43018 61 64 0.17940 7 Singlet-A 4.4330 279.68 0.0004 0.000 57 64 0.16500 61 64 0.65321 61 65 0.12648 8 Singlet-A 4.4945 275.86 0.2932 0.000 62 64 0.65557 63 65 0.22511 9 Singlet-A 4.7442 261.34 0.0700 0.000 59 64 -0.11791 62 65 0.66286 63 66 0.12573 10 Singlet-A 4.8430 256.01 0.0001 0.000 58 64 -0.34335 60 64 0.59028 60 65 0.12740 PT11704.200S 2024-09-11T20:09:06.000 -19.19944 -19.19907 -19.19901 -19.17776 -19.17739 -14.59457 -14.57393 -10.31054 -10.27950 -10.26615 -10.24329 -10.23499 -10.23279 -10.20960 -10.18395 -10.17771 -10.17401 -1.27595 -1.25637 -1.12766 -1.09687 -1.08287 -0.93562 -0.86770 -0.85375 -0.80109 -0.75488 -0.74715 -0.73212 -0.67388 -0.65551 -0.63996 -0.60350 -0.59696 -0.58280 -0.58044 -0.56352 -0.56103 -0.55736 -0.54357 -0.52433 -0.49081 -0.48275 -0.47832 -0.45192 -0.44841 -0.44379 -0.43330 -0.42425 -0.40193 -0.39386 -0.37859 -0.36274 -0.36019 -0.35800 -0.35207 -0.34453 -0.34076 -0.33792 -0.33467 -0.31937 -0.31516 -0.28464 -0.13443 -0.11626 -0.04874 -0.02476 -0.01540 -0.00014 0.00562 0.00880 0.02710 0.02993 0.03576 0.03743 0.04299 0.04830 0.06137 0.06531 0.07059 0.07546 0.08054 0.08114 0.08258 0.09592 0.09950 0.10022 0.10438 0.10946 0.11387 0.11499 0.12304 0.12751 0.13012 0.13750 0.14250 0.14564 0.14725 0.15554 0.16167 0.16568 0.16683 0.16781 0.17106 0.17415 0.17659 0.17791 0.18180 0.18479 0.19026 0.19534 0.20125 0.20711 0.20831 0.21358 0.21459 0.22014 0.22335 0.22635 0.23101 0.23561 0.23993 0.24137 0.24577 0.24815 0.25412 0.25937 0.26120 0.27143 0.27367 0.27758 0.27980 0.28586 0.28810 0.29374 0.29592 0.30249 0.30944 0.31315 0.31750 0.31922 0.32264 0.32913 0.33047 0.33748 0.34265 0.34614 0.35611 0.36362 0.37382 0.39281 0.39382 0.40377 0.40737 0.41165 0.41681 0.42060 0.42950 0.44611 0.45214 0.45728 0.46049 0.46188 0.48401 0.49706 0.50419 0.50948 0.51629 0.52560 0.53912 0.54109 0.54600 0.55847 0.57352 0.58341 0.58532 0.59951 0.60912 0.62269 0.63060 0.63271 0.63677 0.64299 0.65320 0.66443 0.66566 0.66779 0.67584 0.68936 0.69293 0.70090 0.70697 0.71696 0.72287 0.73179 0.74036 0.75090 0.77078 0.77405 0.79096 0.81113 0.81286 0.82191 0.83843 0.85881 0.87270 0.88241 0.89146 0.90937 0.91915 0.92427 0.93928 0.95049 0.96065 0.97061 0.98611 1.00021 1.01002 1.01290 1.02389 1.02901 1.03969 1.04386 1.05385 1.06387 1.07805 1.09118 1.10907 1.12783 1.14036 1.15175 1.16229 1.17628 1.18195 1.18667 1.19708 1.20403 1.21594 1.21725 1.24078 1.26017 1.26502 1.26931 1.28545 1.30604 1.31994 1.34709 1.37281 1.38026 1.39882 1.40813 1.44025 1.45420 1.45576 1.48231 1.48958 1.50233 1.52080 1.52824 1.53562 1.53926 1.54606 1.55218 1.55694 1.56359 1.58326 1.58827 1.60127 1.61561 1.63580 1.64477 1.65764 1.66320 1.67123 1.68076 1.68384 1.69255 1.71399 1.71813 1.73544 1.75204 1.75924 1.77676 1.78983 1.79747 1.81951 1.83357 1.84180 1.85037 1.85882 1.86947 1.88290 1.89962 1.92257 1.93516 1.95698 1.97572 1.98833 1.99370 2.03298 2.04403 2.04602 2.07077 2.07733 2.09183 2.12065 2.14374 2.16800 2.17451 2.19242 2.20918 2.23007 2.23883 2.25721 2.27035 2.27365 2.28998 2.31401 2.36228 2.38065 2.38946 2.41449 2.43946 2.45289 2.46169 2.47186 2.48422 2.51036 2.51525 2.56234 2.56605 2.57260 2.59112 2.61113 2.62414 2.62871 2.63497 2.66242 2.67658 2.67796 2.70380 2.70545 2.71021 2.73721 2.74220 2.75989 2.76424 2.76945 2.77491 2.79217 2.80497 2.81015 2.81647 2.82685 2.83527 2.86675 2.87965 2.88652 2.89810 2.91723 2.92350 2.94907 3.00544 3.03265 3.04320 3.05279 3.07686 3.08622 3.09101 3.10009 3.14660 3.17156 3.18091 3.21569 3.22881 3.26603 3.29725 3.31390 3.32414 3.36426 3.37684 3.41762 3.44823 3.48596 3.52674 3.54755 3.57989 3.65840 3.67897 3.70356 3.75401 3.77398 3.77914 3.78495 3.79150 3.80209 3.80999 3.81313 3.81574 3.85480 3.87222 3.92767 4.05635 4.11653 4.16008 4.18509 4.30522 4.36215 4.50585 4.54168 4.68343 4.73265 4.80294 4.95545 4.97727 4.98272 5.00099 5.01260 5.09976 5.11860 5.16170 5.17920 5.50134 5.67718 5.74268 5.78332 6.22062 6.25429 23.51561 23.82151 23.85150 23.87467 23.88906 23.95038 23.96577 23.98957 24.05730 24.13078 35.36425 35.40474 49.86322 49.88447 49.94014 49.98634 49.98946 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 O O O O O N N C C C C C C C C C C H H H H H H H H H H H H -0.211594 0.037167 -0.031499 0.014232 0.013642 -0.263666 -0.251339 -0.038691 1.799011 -0.097872 -0.594295 -1.482051 -1.028760 -0.559033 0.193829 -0.176958 0.675238 0.118219 0.136662 0.161591 0.145793 0.141227 0.168628 0.168504 0.136516 0.137937 0.150080 0.196408 0.341076 -0.00000 -4.5860 -0.3718 -0.3980 4.6182 -112.0120 -116.8054 -98.3545 7.1862 -0.7475 -0.4112 -2.9547 -7.7481 10.7028 7.1862 -0.7475 -0.4112 -45.1794 -5.8225 0.9745 -43.8353 22.0954 -1.3596 9.9401 6.0713 -4.1980 -3.0508 -3070.5686 -2394.5360 -529.6169 84.1471 -9.9761 -13.5022 -14.5472 -0.9601 8.5250 -931.9659 -553.7593 -427.8596 1.9825 0.3327 -13.1917 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS6 ALCAMI 2024-09-11T00:00:00.000 0 Electronic spectrum dinoseb CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-874.0163662 RMSD=1.136e-09 PG=C01 [X(C10H12N2O5)] 0 -0.7949491797 -2.2837132926 0.2307604233 0 3.2371835921 -1.6693293817 -0.3018773579 0 1.6072474947 -3.079249352 -0.1090733569 0 0.4596364674 3.822872631 0.139036032 0 2.4738592247 3.0589935345 -0.1340555371 0 2.0569603708 -1.9168311719 -0.1486820443 0 1.2691183979 2.9102926422 0.0233527877 0 -2.6540147542 -0.1438420529 0.5146031126 0 -1.1568073626 0.0454835432 0.3169121787 0 -3.3391383059 -0.8446394538 -0.6801775289 0 -2.9779482909 -0.8431025758 1.8477868709 0 -0.2749965198 -1.0583159057 0.1816306168 0 -0.6222844844 1.3208265887 0.2602575216 0 -3.0994112962 -0.1493074577 -2.0225929064 0 1.1110159143 -0.8125442835 -0.0037308936 0 0.7494382092 1.5308189816 0.0772623444 0 1.6287187603 0.4802862788 -0.0556778195 0 -3.0720282279 0.8681252003 0.5670270237 0 -4.4134636787 -0.8685611059 -0.46742425 0 -3.0084056244 -1.8841810517 -0.7307676104 0 -2.5245305415 -0.3139608159 2.6900424841 0 -4.0599986137 -0.860184421 2.0031200718 0 -2.6170571182 -1.8721295862 1.8527366605 0 -1.2678633064 2.1838969106 0.3552894469 0 -3.4158332703 0.8983977473 -1.989586055 0 -2.041641054 -0.1652371214 -2.3006772504 0 -3.6582616495 -0.6408403937 -2.8226877419 0 2.6867049214 0.6448375957 -0.1970216767 0 -0.0579400099 -2.927290468 0.1192675832 Gaussian 16 11-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C10H12N2O5)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.11739999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;6;7;1;2;3;4;5;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7949,-2.2837,.2308;3.2372,-1.6693,-.3019;1.6072,-3.0792,-.1091;.4596,3.8229,.139;2.4739,3.059,-.1341;2.057,-1.9168,-.1487;1.2691,2.9103,.0234;-2.654,-.1438,.5146;-1.1568,.0455,.3169;-3.3391,-.8446,-.6802;-2.9779,-.8431,1.8478;-.275,-1.0583,.1816;-.6223,1.3208,.2603;-3.0994,-.1493,-2.0226;1.111,-.8125,-.0037;.7494,1.5308,.0773;1.6287,.4803,-.0557;-3.072,.8681,.567;-4.4135,-.8686,-.4674;-3.0084,-1.8842,-.7308;-2.5245,-.314,2.69;-4.06,-.8602,2.0031;-2.6171,-1.8721,1.8527;-1.2679,2.1839,.3553;-3.4158,.8984,-1.9896;-2.0416,-.1652,-2.3007;-3.6583,-.6408,-2.8227;2.6867,.6448,-.197;-.0579,-2.9273,.1193; 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 dinoseb CONF2 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 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 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 873 A 771 A 771 1118 873 63 63 1249.1041578035 29 29 29 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 -0.0296468185 0.000000 4.113303 0.000000 2.553216 2.163733 0.000000 6.234805 6.170369 7.001275 0.000000 6.273971 4.792480 6.199167 2.171447 0.000000 2.900339 1.215587 1.247007 5.964765 4.993280 0.000000 5.592950 4.995197 6.000540 1.225335 1.224046 4.894018 0.000000 2.848814 6.140030 5.211904 5.056748 6.080625 5.077078 4.996002 0.000000 2.358712 4.757167 4.193497 4.112566 4.739869 3.794174 3.765425 1.522024 0.000000 3.061640 6.638617 5.457689 6.073506 7.023357 5.527202 5.985858 1.545319 2.559116 0.000000 3.074999 6.628090 5.463852 6.042197 6.991156 5.521692 5.954335 1.539895 2.539629 2.553638 0.000000 1.332052 3.597572 2.776963 4.936345 4.960655 2.506826 4.261361 2.570381 1.419248 3.190194 3.182506 0.000000 3.608794 4.914522 4.946502 2.728641 3.572508 4.222323 2.481921 2.517513 1.383989 3.599299 3.570993 2.405641 0.000000 3.865726 6.739715 5.865045 5.754796 6.702321 5.764013 5.712364 2.575999 3.047120 1.530697 3.933948 3.696244 3.675440 0.000000 2.419096 2.311614 2.322777 4.683137 4.106474 1.461257 3.726291 3.858923 2.445822 4.501387 4.488728 1.419786 2.761393 4.716289 0.000000 4.118173 4.071065 4.692898 2.311128 2.313785 3.694179 1.475100 3.818278 2.428462 4.788839 4.760638 2.786392 1.399717 4.695302 2.372478 0.000000 3.687263 2.696038 3.560001 3.546484 2.714800 2.436845 2.457741 4.365382 2.843771 5.179289 5.157123 2.459216 2.423497 5.159492 1.393602 1.376382 0.000000 3.902852 6.855642 6.159099 4.624539 6.004023 5.880029 4.828207 1.096157 2.099373 2.135516 2.139509 3.418054 2.510038 2.782454 4.544037 3.909302 4.757647 0.000000 3.947628 7.694221 6.423747 6.791498 7.935492 6.562534 6.841954 2.141321 3.472243 1.095450 2.724253 4.193351 4.438015 2.159308 5.544188 5.719201 6.204586 2.426029 0.000000 2.446130 6.263984 4.808216 6.734563 7.405827 5.098806 6.469381 2.169175 2.872221 1.092058 2.780956 2.997674 4.116768 2.164921 4.318173 5.141646 5.248750 3.043601 1.753574 0.000000 3.594363 6.632191 5.705564 5.703181 6.658547 5.622954 5.647904 2.185919 2.762538 3.507647 1.093148 3.450594 3.492123 4.750424 4.552164 4.576975 5.041754 2.490838 3.720920 3.794953 0.000000 3.978472 7.695232 6.442305 6.770003 7.913202 6.569927 6.821691 2.169244 3.477363 2.778483 1.093276 4.205154 4.428573 4.199338 5.546991 5.705831 6.196533 2.454690 2.495716 3.102992 1.768583 0.000000 2.473921 6.241444 4.811506 6.695959 7.360757 5.084694 6.428108 2.186080 2.858028 2.827153 1.090488 2.990006 4.087796 4.268367 4.297409 5.105454 5.215603 3.060889 3.101189 2.613005 1.771308 1.768821 0.000000 4.494296 5.964450 6.015198 2.391080 3.873724 5.303245 2.659720 2.713884 2.141639 3.812401 3.783473 3.395274 1.081986 3.801675 3.842736 2.138531 3.385465 2.243011 4.459726 4.556124 3.642743 4.447223 4.529241 0.000000 4.682393 7.328316 6.677525 5.301212 6.542144 6.423855 5.481644 2.817374 3.339251 2.181424 4.236744 4.290427 3.611670 1.094942 5.230995 4.692686 5.418701 2.579804 2.536609 3.081131 4.915603 4.410132 4.803885 3.429974 0.000000 3.528507 5.841531 5.158390 5.302227 5.956480 4.949515 5.081449 2.881191 2.771120 2.184286 4.306498 3.174976 3.283496 1.093829 3.954013 4.039966 4.350662 3.217649 3.079127 2.520718 5.016232 4.804101 4.527188 3.629232 1.765361 0.000000 4.496792 7.413463 6.405867 6.756747 7.649864 6.437563 6.707426 3.520373 4.072518 2.175712 4.724095 4.543864 4.750773 1.092735 5.542744 5.705579 6.071691 3.756436 2.483838 2.518797 5.637587 4.847466 4.945682 4.877775 1.766942 1.764130 0.000000 4.569609 2.381048 3.878374 3.895212 2.424338 2.638382 2.681493 5.445339 3.923766 6.225975 6.203507 3.437410 3.408149 6.119029 2.155022 2.147835 1.079995 5.813487 7.264701 6.254207 6.034187 7.254221 6.218241 4.279294 6.365418 5.238210 6.986107 0.000000 0.984787 3.552136 1.687626 6.770006 6.504597 2.359158 5.987292 3.826680 3.175525 3.967721 3.982219 1.882570 4.287757 4.642769 2.419450 4.530824 3.806180 4.867278 4.853160 3.242820 4.418421 4.882448 3.266092 5.257743 5.509864 4.173744 5.181242 4.515885 0.000000 C10H12N2O5 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 0 228.11739999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;6;7;1;2;3;4;5;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6963,1.6598,-.231;2.1463,3.0427,.2604;.0401,3.5052,.0827;2.3156,-3.112,-.1445;3.7253,-1.4796,.1066;.9894,2.6975,.1192;2.5938,-1.9234,-.0384;-2.3144,-1.1088,-.4927;-.906,-.5612,-.3104;-3.2403,-.8115,.7082;-2.9436,-.6563,-1.8233;-.6551,.8302,-.1857;.1718,-1.4278,-.2576;-2.6869,-1.3006,2.049;.6822,1.2751,-.0145;1.4795,-.9582,-.0887;1.7535,.3851,.0337;-2.2005,-2.198,-.5395;-4.1982,-1.3033,.5067;-3.4441,.2604,.754;-2.3001,-.9108,-2.6696;-3.9045,-1.1574,-1.9674;-3.1163,.4204,-1.8334;.0143,-2.4947,-.3448;-2.4665,-2.3727,2.0206;-1.762,-.7812,2.316;-3.4056,-1.1296,2.8542;2.7634,.745,.1642;-1.3537,2.5774,-.128; 0.4983318 0.4095126 0.2562252 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= 771 RedAO= T EigKep= 1.14D-06 NBF= 771 NBsUse= 767 1.00D-06 EigRej= 7.93D-07 NBFU= 767 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= 862 862 862 862 862 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -874.019613257274 -874.076827118152 -0.057213860879 -874.076229171485 0.000597946667 -874.077393565330 -0.001164393846 -874.077419578307 -0.000026012977 -874.077421713291 -0.000002134984 -874.077424460797 -0.000002747506 -874.077424640670 -0.000000179873 -874.077424680466 -0.000000039796 -874.077424681970 -0.000000001505 -874.077424682346 -0.000000000375 -874.077424682424 -0.000000000078 -874.077424682646 -0.000000000222 -874.077424683 13 8.704265386732e+02 -4.540768544045e+03 1.547190069705e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414038404 LenY= 1413275402 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.18891 0.19287 0.19664 0.20340 0.20736 0.21114 0.21475 0.21594 0.22056 0.22353 0.22754 0.23073 0.23280 0.23832 0.23940 0.24884 0.25329 0.25677 0.25781 0.26713 0.27254 0.27536 0.27642 0.28157 0.28474 0.28997 0.29323 0.29961 0.30246 0.30496 0.31334 0.31564 0.31944 0.32228 0.32492 0.33176 0.33614 0.33989 0.34179 0.34713 0.35062 0.35424 0.36092 0.36613 0.38176 0.38819 0.39244 0.39333 0.39784 0.40346 0.40805 0.40992 0.41187 0.41626 0.42060 0.42445 0.43535 0.44104 0.44593 0.45334 0.45521 0.46016 0.47006 0.47221 0.47851 0.48739 0.49233 0.49666 0.50105 0.50291 0.50782 0.51285 0.52530 0.53747 0.54379 0.54628 0.55609 0.55992 0.56815 0.57038 0.57185 0.57762 0.58713 0.58854 0.59897 0.60312 0.60771 0.61426 0.62442 0.62857 0.63675 0.64077 0.64422 0.64700 0.65700 0.66003 0.66490 0.67279 0.67850 0.68174 0.69130 0.70061 0.70688 0.70986 0.71773 0.72121 0.72803 0.73086 0.74297 0.74465 0.75097 0.75330 0.76237 0.76887 0.78213 0.78627 0.79158 0.80071 0.81497 0.82453 0.83172 0.84072 0.84581 0.85091 0.86201 0.86588 0.87773 0.88929 0.89646 0.90310 0.91225 0.91978 0.93243 0.94802 0.94909 0.95490 0.96899 0.97525 0.97981 0.98458 1.00012 1.00872 1.00998 1.01837 1.02506 1.03043 1.03617 1.04038 1.04264 1.05036 1.05307 1.05792 1.06052 1.06988 1.07245 1.08351 1.08812 1.10407 1.11358 1.11779 1.12169 1.12594 1.12946 1.13066 1.13387 1.14114 1.14638 1.15167 1.15965 1.16398 1.17136 1.17680 1.18722 1.19525 1.20270 1.20725 1.20969 1.21089 1.21576 1.22013 1.23440 1.24149 1.25187 1.25535 1.26206 1.27147 1.27768 1.28193 1.28922 1.29758 1.30556 1.30771 1.32020 1.32948 1.33685 1.35230 1.36117 1.36561 1.37075 1.37947 1.38399 1.39071 1.39811 1.40595 1.40991 1.41304 1.42382 1.42602 1.43221 1.43742 1.44848 1.45281 1.46141 1.46378 1.47121 1.47537 1.48669 1.49182 1.51014 1.51350 1.52375 1.53076 1.53426 1.54505 1.54948 1.56104 1.56698 1.57335 1.57974 1.59330 1.60063 1.60211 1.62109 1.62774 1.63225 1.63856 1.64837 1.65767 1.66688 1.67733 1.68225 1.68721 1.69742 1.70648 1.73278 1.73461 1.73997 1.76520 1.77597 1.78731 1.79894 1.80743 1.84129 1.85190 1.85721 1.87727 1.88365 1.91866 1.94053 1.95174 1.96331 1.97287 1.97775 1.99237 2.01339 2.02535 2.02733 2.03242 2.05337 2.06459 2.07093 2.08485 2.09348 2.11243 2.12734 2.14710 2.15737 2.16924 2.18584 2.20953 2.21920 2.22787 2.25062 2.25964 2.26664 2.28656 2.30924 2.31995 2.32691 2.33367 2.34255 2.35228 2.37041 2.38758 2.39970 2.41000 2.44223 2.45182 2.46196 2.51455 2.54090 2.55412 2.56418 2.58596 2.61983 2.62171 2.65951 2.67634 2.68241 2.70768 2.72865 2.74278 2.75679 2.76069 2.76504 2.76740 2.77226 2.79326 2.80213 2.80863 2.83897 2.84133 2.85122 2.85426 2.86679 2.87429 2.88748 2.89757 2.90425 2.92460 2.95070 2.95536 2.97055 2.98051 3.00061 3.00917 3.02269 3.04040 3.05586 3.06462 3.07874 3.08943 3.10448 3.12194 3.12789 3.14560 3.15164 3.15799 3.17432 3.17757 3.18090 3.18719 3.18936 3.21707 3.22427 3.24118 3.24809 3.25927 3.26672 3.28130 3.29159 3.29560 3.31210 3.31638 3.33290 3.34455 3.34725 3.35955 3.37231 3.38389 3.39060 3.39831 3.40531 3.41218 3.41362 3.42089 3.42238 3.43296 3.43591 3.44654 3.46541 3.48047 3.50088 3.51607 3.52229 3.53659 3.54413 3.55192 3.56646 3.57443 3.58563 3.59307 3.59719 3.60876 3.63309 3.63986 3.64832 3.66146 3.68242 3.69858 3.71207 3.72771 3.72958 3.73295 3.75624 3.77587 3.79267 3.79994 3.80277 3.82656 3.85098 3.86140 3.87045 3.88197 3.89412 3.89768 3.92883 3.93658 3.95715 3.96559 3.98629 3.98861 3.99833 4.02620 4.04021 4.05437 4.06068 4.07472 4.09538 4.10152 4.10793 4.12666 4.13391 4.16585 4.17507 4.19675 4.21982 4.25020 4.27363 4.29078 4.29941 4.31715 4.32538 4.33210 4.33955 4.34542 4.34965 4.35918 4.36260 4.36566 4.37228 4.39162 4.40641 4.43427 4.45844 4.46416 4.48382 4.49654 4.51766 4.52342 4.54011 4.55101 4.55857 4.57523 4.57882 4.60685 4.62104 4.62874 4.64724 4.65120 4.67068 4.69705 4.74379 4.75569 4.76062 4.77753 4.78794 4.79467 4.79792 4.80831 4.83547 4.85150 4.86982 4.90492 4.92808 4.96472 4.99598 5.01737 5.02593 5.03602 5.03775 5.03787 5.05386 5.07587 5.08064 5.08072 5.12470 5.13651 5.15880 5.16916 5.25199 5.25850 5.28283 5.31915 5.33224 5.36811 5.37911 5.39385 5.40077 5.43479 5.44206 5.46984 5.48020 5.51236 5.51707 5.52926 5.53970 5.56336 5.59574 5.59736 5.61593 5.62693 5.65162 5.67515 5.68743 5.71146 5.73112 5.75052 5.75916 5.77022 5.79586 5.81335 5.83034 5.84620 5.85349 5.88021 5.93652 5.96598 5.99316 6.04727 6.23307 6.26100 6.30165 6.35560 6.41417 6.43859 6.45905 6.57172 6.76026 6.92608 6.94729 7.05364 7.08900 7.10566 7.12559 7.15173 7.16103 7.19623 7.19850 7.20572 7.21517 7.24887 7.27344 7.29565 7.31516 7.35363 7.37946 7.41749 7.43864 7.45139 7.47601 7.49311 7.52032 7.53376 7.55475 7.57303 7.60223 7.63819 7.68333 7.73920 7.74623 7.79962 7.80437 7.81838 7.83537 7.85799 7.92735 7.97424 8.00822 8.05211 8.05428 8.08211 8.10478 8.12104 8.16781 8.23051 8.27069 8.30811 8.34202 8.41436 8.48516 8.51072 8.57657 8.68894 8.86977 9.33844 10.28677 10.30368 10.35008 10.37958 10.72751 10.75043 11.17265 11.21772 11.24987 11.26891 14.26857 14.28881 14.29052 14.29077 14.32902 14.34650 14.35650 14.38884 14.43602 14.48962 14.54111 14.56201 14.58225 14.58420 14.59350 14.63959 14.66238 14.83603 14.88128 14.88538 14.95679 14.97303 15.12872 15.41969 15.43239 24.16962 24.30745 24.34993 24.46785 24.50952 24.88542 24.95469 25.27602 25.39606 25.74313 36.10788 36.14897 50.24537 50.32082 50.34208 50.48833 50.51970 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 O O O O O N N C C C C C C C C C C H H H H H H H H H H H H -0.768621 -0.367608 -0.487834 -0.388125 -0.381773 -0.049827 -0.103149 -0.194041 0.933666 -0.042222 -0.487769 -0.071022 -0.583334 -0.566344 0.750012 0.937343 -0.265862 0.101163 0.131333 0.169078 0.145117 0.146669 0.174228 0.180178 0.150300 0.160153 0.139982 0.213710 0.424599 -0.00000 -4.4921 -0.2977 -0.3836 4.5183 -110.9099 -115.2307 -98.0758 6.9865 -0.6962 -0.3620 -2.8378 -7.1586 9.9963 6.9865 -0.6962 -0.3620 -40.6742 -2.9510 0.9175 -41.5064 22.1179 -1.0938 10.1564 6.1349 -3.9881 -2.8580 -3045.7751 -2355.3467 -529.0781 79.6406 -9.0910 -16.3597 -12.8702 -0.7375 8.5806 -922.0841 -553.1008 -426.5245 2.0636 0.4971 -13.1579 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS6 ALCAMI 2024-09-11T00:00:00.000 0 Single Point dinoseb CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-874.0774247 RMSD=4.122e-09 Dipole=-1.6082348,-0.7387786,0.1667428 Quadrupole=1.5245655,-8.9438316,7.419266,-1.4942698,0.6429401,0.0041868 PG=C01 [X(C10H12N2O5)] 0 -0.7949491797 -2.2837132926 0.2307604233 0 3.2371835921 -1.6693293817 -0.3018773579 0 1.6072474947 -3.079249352 -0.1090733569 0 0.4596364674 3.822872631 0.139036032 0 2.4738592247 3.0589935345 -0.1340555371 0 2.0569603708 -1.9168311719 -0.1486820443 0 1.2691183979 2.9102926422 0.0233527877 0 -2.6540147542 -0.1438420529 0.5146031126 0 -1.1568073626 0.0454835432 0.3169121787 0 -3.3391383059 -0.8446394538 -0.6801775289 0 -2.9779482909 -0.8431025758 1.8477868709 0 -0.2749965198 -1.0583159057 0.1816306168 0 -0.6222844844 1.3208265887 0.2602575216 0 -3.0994112962 -0.1493074577 -2.0225929064 0 1.1110159143 -0.8125442835 -0.0037308936 0 0.7494382092 1.5308189816 0.0772623444 0 1.6287187603 0.4802862788 -0.0556778195 0 -3.0720282279 0.8681252003 0.5670270237 0 -4.4134636787 -0.8685611059 -0.46742425 0 -3.0084056244 -1.8841810517 -0.7307676104 0 -2.5245305415 -0.3139608159 2.6900424841 0 -4.0599986137 -0.860184421 2.0031200718 0 -2.6170571182 -1.8721295862 1.8527366605 0 -1.2678633064 2.1838969106 0.3552894469 0 -3.4158332703 0.8983977473 -1.989586055 0 -2.041641054 -0.1652371214 -2.3006772504 0 -3.6582616495 -0.6408403937 -2.8226877419 0 2.6867049214 0.6448375957 -0.1970216767 0 -0.0579400099 -2.927290468 0.1192675832