Gaussian 16 GINC-CIBELES02 ALCAMI Optimization Fenoxycarb CONF14 water EM64L-G16RevC.01 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 80 80 598 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C17H19NO4)] C1[X(C17H19NO4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 282.1861999999998 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.074,-1.6075,.8532;2.1597,-1.6421,-.8808;-1.6165,2.1597,-.405;-2.3346,1.4353,1.6046;-3.596,1.1876,-.2764;-4.2017,-1.207,.0875;-4.557,.2581,.2729;-1.8162,-1.5692,.3528;.8514,-1.5893,-.4448;-1.4641,-1.1483,-.9255;-.8159,-2.0078,1.224;-.1289,-1.1491,-1.3132;.5079,-2.024,.8284;3.0679,-.7431,-.3931;-2.4977,1.5699,.4048;4.3872,-.9271,-.798;2.7348,.314,.4444;-.3736,2.594,.1632;5.3666,-.0478,-.3652;3.7294,1.1862,.8701;5.0464,1.0142,.4727;.5782,2.8771,-.9717;-4.0817,-1.453,-.9706;-5.0355,-1.8041,.4595;-5.513,.425,-.2242;-4.7135,.4786,1.3279;-2.1997,-.8101,-1.641;-1.0846,-2.3439,2.2175;.1369,-.8135,-2.3075;1.2706,-2.3752,1.5122;-3.545,1.2346,-1.2839;4.6388,-1.7528,-1.4519;1.7161,.4704,.7714;.0297,1.8175,.8147;-.5401,3.4884,.7677;6.3895,-.1967,-.686;3.4604,2.0078,1.5214;5.8146,1.697,.81;1.5329,3.2066,-.5623;.7636,1.9841,-1.5697;.207,3.6656,-1.6269; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488627/Gau-1536985.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488627/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 Fenoxycarb CONF14 water 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 16 16 17 17 18 18 18 19 19 20 20 21 22 22 22 6 8 9 14 15 18 15 7 15 31 7 23 24 25 26 10 11 12 13 12 27 13 28 29 30 16 17 19 32 20 33 22 34 35 21 36 21 37 38 39 40 41 1.4207 1.3542 1.3801 1.3678 1.3341 1.4341 1.2183 1.4454 1.3477 1.0099 1.519 1.0929 1.091 1.0904 1.0892 1.3911 1.3972 1.3816 1.3885 1.3904 1.0805 1.3818 1.0827 1.0826 1.0829 1.3923 1.3892 1.3855 1.0829 1.3897 1.0812 1.508 1.0908 1.0922 1.3901 1.0823 1.3864 1.0824 1.0817 1.0898 1.0906 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 6 9 15 7 7 15 1 1 1 7 7 23 5 5 5 6 6 25 1 1 10 2 2 12 8 8 12 8 8 13 9 9 10 9 9 11 2 2 16 3 3 4 14 14 19 14 14 20 3 3 3 22 22 34 16 16 21 17 17 21 19 19 20 18 18 18 39 39 40 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 8 14 18 15 31 31 7 23 24 23 24 24 6 25 26 25 26 26 10 11 11 12 13 13 12 27 27 13 28 28 10 29 29 11 30 30 16 17 17 4 5 5 19 32 32 20 33 33 22 34 35 34 35 35 21 36 36 21 37 37 20 38 38 39 40 41 40 41 41 122.0124 119.4507 117.7647 122.1545 116.2654 116.739 113.0606 111.7925 105.5818 111.1597 107.9089 106.911 114.7331 108.1388 109.4787 107.283 110.3117 106.5329 125.6752 115.1961 119.127 119.094 120.8081 120.042 119.942 122.0651 117.9923 120.7371 119.4685 119.7933 120.4157 120.1266 119.4531 119.7254 120.4204 119.8542 116.0184 123.7694 120.2077 123.9325 110.9058 125.1319 119.6782 119.7708 120.5503 119.3807 121.2207 119.3986 107.8002 109.9639 109.5844 110.4732 111.0408 107.9793 120.6823 119.2181 120.0996 120.9445 118.8687 120.1868 119.1062 120.4371 120.4567 109.0771 111.4827 111.9093 107.7379 107.7814 108.6984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 8 8 8 6 6 14 14 9 9 18 18 15 15 15 15 15 15 31 31 31 7 7 31 31 1 1 1 23 23 23 24 24 24 1 1 11 11 1 1 10 10 2 2 13 13 2 2 12 12 8 8 27 27 8 8 28 28 2 2 17 17 2 2 16 16 14 14 32 32 14 14 33 33 3 3 3 34 34 34 35 35 35 16 16 36 36 17 17 37 37 1 1 1 1 1 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 8 8 9 9 14 14 15 15 18 18 18 7 7 7 7 7 7 15 15 15 15 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 7 23 24 10 11 12 13 16 17 4 5 22 34 35 6 25 26 6 25 26 3 4 3 4 5 25 26 5 25 26 5 25 26 12 27 12 27 13 28 13 28 10 29 10 29 11 30 11 30 9 29 9 29 9 30 9 30 19 32 19 32 20 33 20 33 21 36 21 36 21 37 21 37 39 40 41 39 40 41 39 40 41 20 38 20 38 19 38 19 38 -92.018 34.3327 150.2277 0.1371 -179.376 108.9202 -73.7979 175.0402 -5.7337 3.5281 -178.3732 165.1111 44.6155 -73.9271 -84.1828 156.1401 40.4503 70.3513 -49.3258 -165.0156 165.0508 -16.8781 10.6295 -171.2995 68.551 -171.2969 -55.6421 -58.136 62.0161 177.671 -175.0648 -54.9128 60.7421 179.5422 -0.1692 -0.9621 179.3265 179.6427 0.0198 0.0954 -179.5274 176.7583 -2.457 -0.5448 -179.7601 -177.5824 2.4125 -0.3262 179.6687 1.1942 -179.5852 -179.0828 0.1378 0.5499 -179.445 -179.8285 0.1766 179.0341 -0.6645 -0.2215 -179.9201 -179.0225 1.0101 0.1727 -179.7946 0.202 -179.8778 179.8982 -0.1816 -0.1048 179.913 179.8632 -0.119 -179.8244 -60.9729 61.0073 -59.6494 59.2022 -178.8176 60.1288 178.9804 -59.0394 -0.1332 179.8634 179.9472 -0.0561 0.0844 -179.9123 -179.9336 0.0697 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 620 A 598 A 944 620 1831.2787289832 41 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= 598 RedAO= T EigKep= 1.18D-06 NBF= 598 NBsUse= 597 1.00D-06 EigRej= 7.67D-07 NBFU= 597 Berny optimization. local minimum Step number 53 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00229 0.00278 0.00448 0.00586 0.00740 0.01196 0.01560 0.01784 0.02050 0.02151 0.02211 0.02214 0.02229 0.02235 0.02243 0.02247 0.02255 0.02261 0.02264 0.02275 0.02305 0.02352 0.02374 0.02455 0.02729 0.03050 0.04056 0.04359 0.05249 0.05453 0.05613 0.05836 0.05885 0.06334 0.06459 0.07274 0.09831 0.10691 0.11466 0.11818 0.13126 0.13753 0.14085 0.15027 0.15281 0.15538 0.15833 0.15956 0.15999 0.16003 0.16010 0.16030 0.16070 0.16132 0.16211 0.16420 0.20312 0.21104 0.21765 0.22018 0.22229 0.22589 0.22837 0.23386 0.23808 0.24426 0.24991 0.25200 0.26545 0.27441 0.29763 0.31175 0.32075 0.34213 0.34457 0.34573 0.34693 0.34757 0.34797 0.34864 0.35002 0.35124 0.35603 0.35650 0.35653 0.35688 0.35694 0.35728 0.35784 0.35891 0.36406 0.37966 0.38508 0.39295 0.41634 0.42599 0.43115 0.43279 0.44309 0.45415 0.46275 0.46694 0.46957 0.47263 0.47674 0.47931 0.48084 0.48599 0.49990 0.51545 0.54086 0.55401 0.59530 0.63146 0.91034 2.33128 -7.31857342e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.72086 2.60108 2.64654 2.62305 2.55632 2.75298 2.32143 2.75543 2.55764 1.91195 2.87805 2.06305 2.06247 2.06466 2.05865 2.64000 2.64712 2.61985 2.63109 2.63841 2.04133 2.62415 2.04732 2.04727 2.04737 2.63880 2.63375 2.63027 2.04794 2.63836 2.04277 2.85585 2.06235 2.06347 2.64142 2.04896 2.63370 2.04830 2.04780 2.06470 2.06348 2.06523 2.12039 2.06985 2.03712 2.13709 2.04618 2.02213 1.95445 1.94107 1.83401 1.95000 1.89467 1.88398 1.99341 1.89544 1.88912 1.88467 1.91617 1.88205 2.18700 2.00521 2.09083 2.08334 2.09217 2.10670 2.08759 2.12126 2.07430 2.10075 2.07623 2.10618 2.09569 2.08834 2.09916 2.08474 2.09081 2.10763 2.02353 2.15111 2.10846 2.15500 1.93552 2.19225 2.08429 2.08166 2.11723 2.07864 2.10095 2.10359 1.86843 1.89568 1.89381 1.95616 1.95037 1.89761 2.10343 2.08274 2.09701 2.10838 2.07607 2.09872 2.08316 2.09958 2.10044 1.90701 1.93775 1.93429 1.88934 1.89200 1.90234 -1.59619 0.59939 2.63346 -0.10955 3.05063 1.75080 -1.43782 3.03489 -0.12007 -0.05701 3.05519 -3.12482 1.04282 -1.01723 -1.60178 2.57713 0.53831 1.10884 -0.99544 -3.03425 2.92330 -0.24845 0.20719 -2.96456 1.16599 -3.00693 -0.95929 -1.02469 1.08557 3.13321 -3.10027 -0.99001 1.05763 -3.11603 0.03412 0.00613 -3.12690 3.11387 -0.02149 -0.01024 3.13758 3.08370 -0.05899 -0.01046 3.13004 -3.08756 0.05738 0.00636 -3.13189 0.00412 -3.13637 3.13739 -0.00311 0.00401 -3.14096 3.13927 -0.00570 3.13031 -0.01098 0.00174 -3.13956 -3.13085 0.00688 -0.00325 3.13448 0.00167 -3.14156 -3.14023 -0.00028 0.00140 3.13790 -3.13633 0.00018 -3.13902 -1.05642 1.06041 -1.06217 1.02043 3.13727 1.07290 -3.12768 -1.01085 -0.00349 3.14047 3.13976 0.00053 0.00194 3.14117 -3.13450 0.00473 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -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 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0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00000 0.00002 0.00002 0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00003 -0.00004 -0.00002 -0.00003 -0.00001 -0.00002 0.00001 -0.00000 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00003 0.00002 -0.00005 0.00003 0.00003 -0.00005 0.00002 -0.00000 0.00001 0.00000 0.00001 0.00004 -0.00000 0.00000 -0.00001 -0.00005 -0.00003 0.00002 -0.00000 -0.00001 0.00003 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00000 0.00004 -0.00004 0.00001 -0.00003 0.00002 -0.00004 0.00001 0.00003 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00000 0.00002 -0.00001 -0.00001 0.00003 0.00005 0.00000 -0.00004 -0.00003 0.00003 0.00001 -0.00000 -0.00004 0.00007 0.00001 0.00008 0.00009 -0.00003 0.00024 0.00012 0.00004 0.00010 0.00007 0.00002 -0.00002 0.00002 0.00003 -0.00001 0.00003 0.00006 -0.00006 0.00007 -0.00005 -0.00015 -0.00009 -0.00015 -0.00010 -0.00004 -0.00010 -0.00011 -0.00005 -0.00011 0.00013 0.00013 0.00001 0.00002 -0.00011 -0.00017 -0.00000 -0.00006 0.00007 0.00002 -0.00000 -0.00005 -0.00006 -0.00004 0.00001 0.00003 -0.00001 0.00004 -0.00001 0.00003 -0.00001 -0.00003 0.00005 0.00003 -0.00011 -0.00009 0.00001 0.00003 0.00013 0.00017 0.00001 0.00004 -0.00002 -0.00000 -0.00004 -0.00001 -0.00002 0.00001 -0.00005 -0.00002 0.00010 0.00012 0.00013 0.00005 0.00006 0.00008 0.00007 0.00008 0.00010 0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00000 -0.00002 -0.00003 0.00003 -0.00002 0.00001 0.00002 0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00006 -0.00001 0.00003 0.00001 -0.00003 0.00003 0.00004 -0.00003 -0.00001 -0.00001 0.00001 -0.00000 0.00003 -0.00000 -0.00001 -0.00002 0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00005 0.00004 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00004 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00002 -0.00005 0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00003 0.00001 -0.00001 -0.00002 0.00014 0.00013 0.00011 -0.00021 -0.00015 0.00029 0.00032 -0.00005 -0.00018 0.00005 0.00005 0.00005 0.00012 0.00007 -0.00011 -0.00011 -0.00007 -0.00008 -0.00007 -0.00004 0.00003 0.00002 0.00001 0.00001 -0.00008 -0.00007 -0.00010 -0.00005 -0.00005 -0.00008 -0.00005 -0.00005 -0.00008 0.00006 0.00017 -0.00000 0.00011 -0.00008 -0.00011 -0.00003 -0.00006 0.00002 -0.00002 -0.00001 -0.00005 -0.00005 0.00001 -0.00002 0.00004 0.00002 0.00006 -0.00008 -0.00004 0.00003 -0.00002 0.00006 0.00001 -0.00012 -0.00012 0.00001 0.00001 0.00017 0.00017 0.00003 0.00003 -0.00004 -0.00001 -0.00004 -0.00001 -0.00004 -0.00003 -0.00004 -0.00003 0.00015 0.00016 0.00015 0.00010 0.00011 0.00011 0.00012 0.00013 0.00012 0.00003 0.00004 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 2.72088 2.60106 2.64655 2.62307 2.55634 2.75296 2.32142 2.75541 2.55763 1.91196 2.87803 2.06305 2.06246 2.06466 2.05866 2.63999 2.64712 2.61984 2.63110 2.63841 2.04133 2.62414 2.04732 2.04727 2.04737 2.63878 2.63375 2.63028 2.04794 2.63836 2.04276 2.85584 2.06234 2.06347 2.64142 2.04895 2.63371 2.04830 2.04780 2.06470 2.06349 2.06523 2.12033 2.06984 2.03714 2.13710 2.04615 2.02216 1.95449 1.94104 1.83400 1.95000 1.89468 1.88398 1.99344 1.89543 1.88911 1.88465 1.91619 1.88202 2.18698 2.00522 2.09084 2.08329 2.09222 2.10671 2.08758 2.12125 2.07432 2.10075 2.07623 2.10619 2.09569 2.08833 2.09916 2.08473 2.09083 2.10762 2.02352 2.15112 2.10847 2.15504 1.93551 2.19223 2.08429 2.08167 2.11723 2.07864 2.10097 2.10356 1.86843 1.89566 1.89383 1.95612 1.95038 1.89764 2.10343 2.08273 2.09702 2.10837 2.07609 2.09871 2.08316 2.09959 2.10043 1.90700 1.93776 1.93432 1.88935 1.89198 1.90232 -1.59605 0.59952 2.63357 -0.10976 3.05048 1.75110 -1.43750 3.03485 -0.12024 -0.05696 3.05524 -3.12477 1.04293 -1.01716 -1.60189 2.57702 0.53823 1.10877 -0.99551 -3.03429 2.92333 -0.24842 0.20720 -2.96455 1.16592 -3.00700 -0.95939 -1.02475 1.08552 3.13313 -3.10033 -0.99006 1.05755 -3.11597 0.03429 0.00613 -3.12680 3.11379 -0.02161 -0.01026 3.13753 3.08372 -0.05900 -0.01047 3.12999 -3.08760 0.05739 0.00635 -3.13185 0.00414 -3.13631 3.13730 -0.00316 0.00405 -3.14098 3.13933 -0.00569 3.13020 -0.01110 0.00174 -3.13955 -3.13068 0.00705 -0.00322 3.13451 0.00163 -3.14157 -3.14027 -0.00029 0.00136 3.13787 -3.13637 0.00015 -3.13888 -1.05627 1.06057 -1.06207 1.02054 3.13737 1.07302 -3.12756 -1.01073 -0.00346 3.14051 3.13976 0.00054 0.00195 3.14116 -3.13450 0.00471 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.000516 0.000128 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.894301e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 16 16 17 17 18 18 18 19 19 20 20 21 22 22 22 6 8 9 14 15 18 15 7 15 31 7 23 24 25 26 10 11 12 13 12 27 13 28 29 30 16 17 19 32 20 33 22 34 35 21 36 21 37 38 39 40 41 1.4398 1.3764 1.4005 1.3881 1.3527 1.4568 1.2284 1.4581 1.3534 1.0118 1.523 1.0917 1.0914 1.0926 1.0894 1.397 1.4008 1.3864 1.3923 1.3962 1.0802 1.3886 1.0834 1.0834 1.0834 1.3964 1.3937 1.3919 1.0837 1.3962 1.081 1.5113 1.0913 1.0919 1.3978 1.0843 1.3937 1.0839 1.0836 1.0926 1.0919 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 6 9 15 7 7 15 1 1 1 7 7 23 5 5 5 6 6 25 1 1 10 2 2 12 8 8 12 8 8 13 9 9 10 9 9 11 2 2 16 3 3 4 14 14 19 14 14 20 3 3 3 22 22 34 16 16 21 17 17 21 19 19 20 18 18 18 39 39 40 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 8 14 18 15 31 31 7 23 24 23 24 24 6 25 26 25 26 26 10 11 11 12 13 13 12 27 27 13 28 28 10 29 29 11 30 30 16 17 17 4 5 5 19 32 32 20 33 33 22 34 35 34 35 35 21 36 36 21 37 37 20 38 38 39 40 41 40 41 41 121.4893 118.5939 116.7181 122.4462 117.2376 115.8593 111.9819 111.2154 105.081 111.727 108.5566 107.9443 114.2139 108.6004 108.2387 107.9838 109.7883 107.8333 125.3056 114.8903 119.7956 119.3664 119.8728 120.7051 119.6103 121.5391 118.8488 120.3643 118.9595 120.6752 120.0739 119.653 120.2731 119.4468 119.7948 120.7581 115.9397 123.2497 120.8061 123.4723 110.8974 125.6066 119.4209 119.2706 121.3085 119.0973 120.3755 120.5269 107.0533 108.6143 108.5073 112.08 111.7478 108.7249 120.5178 119.3324 120.1497 120.801 118.9503 120.248 119.3564 120.2971 120.3463 109.2638 111.0248 110.8266 108.2513 108.4035 108.996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 8 8 8 6 6 14 14 9 9 18 18 15 15 15 15 15 15 31 31 31 7 7 31 31 1 1 1 23 23 23 24 24 24 1 1 11 11 1 1 10 10 2 2 13 13 2 2 12 12 8 8 27 27 8 8 28 28 2 2 17 17 2 2 16 16 14 14 32 32 14 14 33 33 3 3 3 34 34 34 35 35 35 16 16 36 36 17 17 37 1 1 1 1 1 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 6 6 6 8 8 9 9 14 14 15 15 18 18 18 7 7 7 7 7 7 15 15 15 15 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 7 23 24 10 11 12 13 16 17 4 5 22 34 35 6 25 26 6 25 26 3 4 3 4 5 25 26 5 25 26 5 25 26 12 27 12 27 13 28 13 28 10 29 10 29 11 30 11 30 9 29 9 29 9 30 9 30 19 32 19 32 20 33 20 33 21 36 21 36 21 37 21 37 39 40 41 39 40 41 39 40 41 20 38 20 38 19 38 19 -91.455 34.3425 150.8862 -6.2769 174.7882 100.3137 -82.3812 173.8865 -6.8792 -3.2663 175.0496 -179.0388 59.749 -58.283 -91.7751 147.6585 30.8427 63.5321 -57.0343 -173.85 167.4927 -14.2351 11.8711 -169.8568 66.8063 -172.2845 -54.9633 -58.7107 62.1985 179.5196 -177.6325 -56.7233 60.5979 -178.5354 1.955 0.3512 -179.1584 178.4118 -1.2314 -0.5866 179.7702 176.6829 -3.3796 -0.5993 179.3383 -176.9039 3.2876 0.3645 -179.444 0.2361 -179.701 179.7589 -0.1782 0.2299 -179.9635 179.867 -0.3265 179.3538 -0.6288 0.0994 -179.8833 -179.3847 0.3941 -0.1864 179.5923 0.0959 -179.9983 -179.9218 -0.016 0.0801 179.7886 -179.6983 0.0102 -179.8528 -60.5285 60.7571 -60.8578 58.4665 179.7521 61.4726 -179.2031 -57.9175 -0.1999 179.9355 179.8951 0.0306 0.1111 179.9756 -179.5937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0453160876 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.1861999999998 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2.505587 2.504964 6.466425 2.462408 4.650098 0.000000 6.212426 4.638256 2.647986 4.592228 4.733687 6.534285 6.102419 5.287478 4.408873 4.611730 5.502340 4.122320 5.106994 4.057754 3.936604 5.022216 3.004968 2.158777 5.141761 3.217069 4.365210 1.091945 6.452693 7.614516 6.783749 6.490336 4.837570 6.296084 3.992442 5.661983 4.470254 5.925364 2.542528 2.516853 3.075680 6.116690 2.949241 4.924867 1.770138 0.000000 6.874118 6.365705 2.647321 4.597808 4.685036 6.936657 6.128702 6.240822 5.970300 5.669838 6.631735 5.522017 6.511432 5.812331 3.926042 6.758905 4.667980 2.157006 6.741652 4.659604 5.789124 1.092872 6.944284 7.973743 6.635479 6.433547 5.673191 7.306572 5.419073 7.105188 4.475326 7.687058 4.099276 3.077089 2.506348 7.672683 4.063219 6.131919 1.772588 1.778649 0.000000 C17H19NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.1861999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1669,-1.6487,.6051;2.2695,-1.9474,-.4811;-1.4157,2.1061,-.4873;-2.5523,1.5665,1.4071;-3.3931,1.0954,-.6781;-4.1877,-1.2529,-.33;-4.4902,.2374,-.2467;-1.8361,-1.6621,.2537;.9006,-1.8092,-.2199;-1.3378,-1.4297,-1.0306;-.9531,-1.9588,1.2999;.0374,-1.5028,-1.2606;.4134,-2.035,1.0647;3.1134,-.8869,-.1814;-2.4636,1.5734,.1819;4.4794,-1.13,-.3388;2.654,.3606,.2372;-.3899,2.7592,.3149;5.3903,-.112,-.0713;3.5801,1.3709,.5034;4.9469,1.1437,.3533;.6512,3.2899,-.6435;-3.9315,-1.557,-1.3467;-5.079,-1.8057,-.0282;-5.3599,.4408,-.876;-4.7496,.5044,.7772;-1.9918,-1.1856,-1.8549;-1.3539,-2.1329,2.2912;.4359,-1.3198,-2.2512;1.1021,-2.2645,1.869;-3.1057,1.0283,-1.6459;4.8091,-2.1086,-.6674;1.5945,.5431,.3504;.0269,2.028,1.0097;-.8575,3.5615,.8892;6.4506,-.3023,-.194;3.2199,2.3412,.8255;5.6592,1.9333,.5615;1.4425,3.7867,-.0772;1.101,2.4798,-1.2212;.2115,4.016,-1.3318; 0.4869802 0.1815215 0.1446553 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= 618 618 618 618 618 MxSgAt= 41 MxSgA2= 41. 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= 598 RedAO= T EigKep= 1.21D-06 NBF= 598 NBsUse= 597 1.00D-06 EigRej= 8.40D-07 NBFU= 597 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= 618 618 618 618 618 MxSgAt= 41 MxSgA2= 41. 1 -9.67210488e-01 4.59475513e-01 -1.69238645e+00 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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006190881 -0.003465076 0.009643755 0.003950502 -0.008622660 -0.008311558 0.002612996 0.002928904 -0.011542831 0.002999860 -0.002076773 0.016094408 -0.003899957 0.001642007 -0.004563266 -0.009415783 -0.000360758 -0.005940569 -0.007220555 -0.001489856 0.002761823 0.009075929 -0.000753449 -0.002705665 -0.008683724 0.001119716 0.002370579 -0.003698295 0.001334555 -0.005140646 -0.000521437 -0.001466715 0.004628995 0.000820860 0.000583499 -0.004670804 0.003041977 -0.002478763 0.003541495 0.005973835 0.004413001 0.002607355 -0.006263018 0.000658846 -0.003835732 0.001974595 -0.003221598 -0.003191366 -0.005721554 0.002217077 0.002553777 0.010976353 0.003171064 0.004603808 0.004962689 -0.001113384 -0.001719479 -0.001423459 0.003540039 0.003052271 0.003590281 0.003422773 0.001585271 0.002568639 0.000769473 -0.002215738 0.001676839 -0.000079720 -0.000149968 -0.000189839 -0.000741500 0.001169640 -0.001289432 0.000247118 -0.001140039 0.002104550 -0.000145005 0.001147143 -0.000689117 0.000403579 0.001236361 -0.001528162 0.000057784 0.000325376 0.001468675 0.000317335 -0.000199906 0.001386269 0.000399005 -0.000510141 0.002187916 0.000271254 -0.001239942 -0.001128306 -0.000953863 -0.000362935 -0.000218921 -0.001139299 -0.001212933 -0.002346035 -0.001324384 0.000042140 -0.002198783 0.000363234 0.000328939 0.001432540 -0.000256798 -0.000436526 -0.000398227 0.001152592 0.000741430 0.001008620 0.000881097 0.000390164 0.001900144 0.000528332 0.001180967 -0.000702534 -0.001900100 -0.000213517 -0.001986047 0.001167414 -0.000702136 0.016094408 0.003754712 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1015.24792042473 -1015.24792480906 -0.000004384323 -1015.24792483086 -0.000000021802 -1015.24792484919 -0.000000018329 -1015.24792485087 -0.000000001680 -1015.24792485119 -0.000000000326 -1015.24792485126 -0.000000000068 -1015.24792485119 0.000000000068 -1015.24792485 8 1.011005244420e+03 -5.991784567873e+03 2.154217840713e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414796934 LenY= 1414411914 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) PT197321.800S 2024-09-17T07:28:42.000 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 30 31 32 33 34 35 36 37 38 39 40 41 O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.132025 -0.047396 -0.066575 -0.447775 -0.267329 -0.124337 -0.187133 -0.113420 -0.352670 0.045122 -0.499244 0.017774 0.114538 -0.790620 0.142545 -0.511135 1.056976 -0.070919 -0.223541 -0.243684 -0.180818 -0.558216 0.194431 0.189324 0.186607 0.193871 0.177569 0.164614 0.169871 0.172117 0.313389 0.160462 0.179268 0.160182 0.187820 0.165846 0.164412 0.159803 0.173324 0.165286 0.161685 -0.00000 -19.16716 -19.16676 -19.15815 -19.10849 -14.34276 -10.32893 -10.24263 -10.24224 -10.23238 -10.22551 -10.22307 -10.20830 -10.18219 -10.18214 -10.17977 -10.17864 -10.17826 -10.17816 -10.17496 -10.17471 -10.17088 -10.15753 -1.11389 -1.08048 -1.06801 -1.02212 -0.93753 -0.86952 -0.85555 -0.78836 -0.77002 -0.76151 -0.75484 -0.75000 -0.72333 -0.67100 -0.63539 -0.63205 -0.61624 -0.61128 -0.58839 -0.58247 -0.56099 -0.55211 -0.53283 -0.51105 -0.50321 -0.49858 -0.49073 -0.47934 -0.47235 -0.46184 -0.45324 -0.44577 -0.43744 -0.43319 -0.42935 -0.42355 -0.42236 -0.41266 -0.40335 -0.39658 -0.38893 -0.38725 -0.38414 -0.37054 -0.36614 -0.36283 -0.35819 -0.34892 -0.33980 -0.33244 -0.32652 -0.31108 -0.29962 -0.27379 -0.26734 -0.26153 -0.23714 -0.22606 -0.02959 -0.01424 -0.01007 -0.00561 0.00443 0.01373 0.01866 0.02170 0.02661 0.02772 0.03382 0.03717 0.03962 0.04372 0.04569 0.04956 0.05659 0.06137 0.06406 0.06828 0.06980 0.07391 0.07582 0.08323 0.08745 0.09058 0.09219 0.09266 0.10350 0.10775 0.10881 0.11222 0.11729 0.12032 0.12216 0.12627 0.12890 0.13038 0.13345 0.13805 0.14336 0.14429 0.14688 0.15015 0.15325 0.15470 0.15717 0.15985 0.16440 0.16665 0.17274 0.17651 0.17719 0.18368 0.18644 0.18709 0.19032 0.19305 0.19688 0.19769 0.19944 0.20069 0.20564 0.20682 0.20797 0.21083 0.21623 0.21876 0.22061 0.22290 0.22496 0.22664 0.22761 0.22892 0.23313 0.23918 0.24023 0.24295 0.24373 0.24717 0.24928 0.25297 0.25592 0.26000 0.26163 0.26640 0.26871 0.27436 0.27651 0.27795 0.28216 0.28370 0.28515 0.29024 0.29270 0.29627 0.30091 0.30511 0.30667 0.30815 0.31339 0.31437 0.32486 0.32749 0.33121 0.33364 0.33546 0.33907 0.34523 0.34868 0.35036 0.35794 0.36043 0.36417 0.36647 0.36771 0.37826 0.38082 0.38618 0.39032 0.39453 0.40315 0.40755 0.41010 0.41457 0.43205 0.43686 0.44145 0.44315 0.45760 0.46822 0.48175 0.49097 0.49852 0.50958 0.51874 0.52265 0.53109 0.53698 0.53872 0.54442 0.55497 0.55600 0.56027 0.56458 0.56874 0.57321 0.57778 0.58143 0.59164 0.59486 0.60354 0.60832 0.61462 0.62398 0.62504 0.62954 0.63534 0.63870 0.64305 0.64637 0.65678 0.65933 0.66712 0.67133 0.67980 0.68387 0.68750 0.69136 0.69735 0.70514 0.70782 0.71057 0.71192 0.71572 0.71933 0.72620 0.73071 0.73809 0.74120 0.74263 0.74836 0.75116 0.75513 0.75801 0.77008 0.77150 0.77797 0.79332 0.79574 0.79762 0.80845 0.81258 0.82544 0.83199 0.83875 0.84981 0.85279 0.86522 0.86991 0.87653 0.88146 0.88511 0.90124 0.90687 0.91313 0.92304 0.93541 0.94844 0.95346 0.96484 0.96783 0.98015 0.99186 0.99992 1.00798 1.01236 1.01940 1.03123 1.03368 1.04225 1.05280 1.05535 1.05949 1.06775 1.08046 1.08602 1.08734 1.09630 1.10710 1.11391 1.12573 1.13650 1.14280 1.15629 1.16211 1.16882 1.17639 1.18511 1.19828 1.20134 1.21515 1.23502 1.24575 1.27488 1.27728 1.29159 1.30055 1.31303 1.32646 1.32839 1.33593 1.35127 1.35421 1.37741 1.39657 1.41038 1.41674 1.45018 1.46842 1.48165 1.48572 1.50612 1.51416 1.51932 1.52070 1.53090 1.54145 1.55395 1.56090 1.57092 1.57533 1.57601 1.58269 1.58545 1.59303 1.59616 1.59911 1.61005 1.61114 1.62560 1.63497 1.63790 1.64239 1.64357 1.65415 1.66006 1.67149 1.67898 1.68314 1.68558 1.69297 1.70033 1.72009 1.72605 1.72651 1.74431 1.75092 1.75704 1.76414 1.76598 1.77366 1.78506 1.78756 1.79596 1.79935 1.81075 1.82515 1.83105 1.83906 1.84734 1.87565 1.88438 1.90722 1.91145 1.92304 1.92400 1.92661 1.93255 1.94063 1.95042 1.95670 1.96437 1.96849 1.97600 1.97881 1.98346 1.99440 2.00904 2.01511 2.02321 2.03275 2.03709 2.06341 2.07589 2.08360 2.08820 2.09512 2.11214 2.11682 2.12322 2.13067 2.13517 2.14665 2.16976 2.19812 2.20618 2.21941 2.24074 2.25467 2.27985 2.28746 2.29118 2.32646 2.33243 2.34205 2.35089 2.36888 2.39165 2.40080 2.41189 2.42534 2.42819 2.44230 2.45994 2.49515 2.50015 2.50624 2.51130 2.53101 2.54186 2.56204 2.59667 2.61366 2.62691 2.63481 2.63882 2.64227 2.64754 2.65425 2.66312 2.67118 2.67947 2.68335 2.69268 2.70152 2.70916 2.72368 2.72583 2.73986 2.74403 2.74867 2.75484 2.76818 2.77657 2.78155 2.78559 2.79487 2.79962 2.80777 2.81804 2.82601 2.83049 2.83825 2.84695 2.85272 2.86454 2.87385 2.87877 2.89021 2.90347 2.91359 2.92168 2.93746 2.95134 2.95762 2.96459 2.96912 2.98857 2.99743 3.02972 3.03625 3.06457 3.07598 3.08759 3.09495 3.10461 3.12172 3.12557 3.15228 3.16142 3.18955 3.19593 3.20619 3.23386 3.27217 3.29680 3.30672 3.32979 3.33349 3.35134 3.36349 3.37959 3.40006 3.40946 3.41255 3.47690 3.52132 3.52394 3.53536 3.60336 3.62093 3.62926 3.65552 3.67314 3.69602 3.75150 3.82227 3.82756 3.83969 3.84657 3.85300 3.88450 3.98830 4.00341 4.01172 4.03606 4.06871 4.07597 4.12368 4.13019 4.14770 4.16207 4.17258 4.17738 4.22533 4.25060 4.27111 4.27871 4.82051 4.85062 4.85209 4.92925 5.06591 5.10588 5.12325 5.15118 5.24413 5.39265 5.41595 5.44286 5.70627 5.77956 5.88802 5.89246 23.61929 23.63678 23.84301 23.87080 23.88590 23.91085 23.93902 23.94478 23.96946 23.98135 23.99653 24.05879 24.07657 24.09994 24.10657 24.19129 24.19665 35.61107 49.92580 49.95935 49.99442 50.03589 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.154050 -0.075329 -0.092221 -0.457453 -0.242498 -0.117982 -0.181548 -0.005409 -0.382095 0.045912 -0.577518 -0.025543 0.201198 -0.607520 0.118827 -0.369530 0.959839 -0.100233 -0.269918 -0.403386 -0.225539 -0.557853 0.196351 0.192732 0.187851 0.193571 0.175061 0.168658 0.171095 0.171113 0.309317 0.161998 0.219020 0.176790 0.187715 0.168094 0.172088 0.161787 0.175739 0.170466 0.160400 -0.00000 -7.85129183e-01 5.65043603e-01 -1.83545686e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9956 1.4362 -4.6653 5.2735 -107.4778 -131.3436 -130.8806 11.1153 19.7314 -1.6349 15.7562 -8.1096 -7.6466 11.1153 19.7314 -1.6349 -96.0368 58.6327 -20.6757 11.2800 -13.8098 -60.4439 -23.1003 -14.3487 6.4442 9.9270 -5881.4016 -2425.4226 -567.4044 92.8002 163.4291 23.5934 5.1201 44.8058 -32.8302 -1568.8355 -1337.4535 -510.6655 32.8382 42.7079 9.6377 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1015.2479249 3.891E-9 4.662E-6 13.7223539,-5.9622098,-7.7601441,7.4392581,13.6883836,-1.7809699 C01 [X(C17H19N1O4)] -0.9048978 0.6494897 -1.7504077 0.000017366 -0.000008979 0.000001511 0.000000731 -0.000006071 -0.000008866 0.000007929 0.000005719 -0.000003315 -0.000008922 0.000001765 -0.000014522 0.000003537 0.000001633 0.000001498 -0.000010800 0.000009661 -0.000009313 0.000008653 -0.000002152 -0.000004550 -0.000009927 0.000005971 -0.000005767 -0.000004303 -0.000002567 0.000004660 -0.000005152 -0.000004954 0.000000021 0.000002059 -0.000001451 0.000003124 0.000003977 -0.000000384 -0.000002384 -0.000004316 -0.000001575 0.000001323 0.000004737 0.000003565 0.000009240 0.000000099 -0.000005238 0.000018320 -0.000005626 -0.000002990 0.000000924 0.000001269 -0.000004436 -0.000000849 -0.000002675 0.000001996 0.000001306 0.000001039 0.000000560 0.000006030 -0.000003937 0.000000705 0.000001447 0.000004263 -0.000003337 0.000002460 -0.000001219 -0.000003709 0.000003775 0.000003220 0.000001020 -0.000004174 0.000001234 0.000002057 -0.000003162 -0.000002651 0.000001444 -0.000004105 -0.000002586 0.000004303 -0.000003033 -0.000002443 0.000004981 0.000000457 -0.000002697 0.000003450 -0.000000454 0.000001829 0.000000855 0.000001248 -0.000002755 0.000000045 0.000001349 -0.000001593 -0.000000783 -0.000003682 -0.000000146 -0.000001772 0.000002871 0.000000724 0.000001063 0.000004659 0.000001733 0.000001994 -0.000005563 0.000000327 0.000000097 -0.000001513 -0.000000350 -0.000003091 0.000003923 0.000001279 0.000000794 0.000002240 -0.000000992 -0.000000852 0.000004016 0.000002114 0.000001104 0.000002209 0.000001115 -0.000002011 -0.000002297 0.000003856 0.000001568 -0.000001059 282.1861999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1411,-1.6741,.7724;2.2069,-1.939,-.6946;-1.4462,2.1212,-.2677;-2.4543,1.4999,1.6739;-3.4379,1.1258,-.3681;-4.2208,-1.2336,-.0721;-4.5082,.2523,.0984;-1.8375,-1.6755,.3308;.8597,-1.8088,-.3347;-1.4263,-1.3868,-.9728;-.887,-2.0215,1.2998;-.0705,-1.4533,-1.2992;.4598,-2.0909,.9688;3.0754,-.8955,-.4061;-2.4492,1.5618,.447;4.4261,-1.1351,-.6671;2.653,.3331,.0984;-.3643,2.7345,.4911;5.3591,-.1329,-.4171;3.601,1.3278,.3457;4.9531,1.1037,.0926;.6122,3.3049,-.5114;-4.0363,-1.4923,-1.1165;-5.0928,-1.7969,.2648;-5.4174,.4863,-.4604;-4.6956,.4736,1.1484;-2.1336,-1.1039,-1.7388;-1.2204,-2.2391,2.3074;.2608,-1.2269,-2.3056;1.2002,-2.3585,1.7131;-3.2174,1.1015,-1.3552;4.7269,-2.0989,-1.061;1.6048,.5134,.2918;.0945,1.9715,1.1223;-.787,3.5114,1.1313;6.4075,-.3205,-.6203;3.2694,2.2836,.7348;5.6826,1.8811,.2869;1.4432,3.7734,.0213;1.0169,2.5204,-1.1542;.131,4.0626,-1.1348; Gaussian 16 GINC-CIBELES02 ALCAMI Optimization Fenoxycarb CONF14 water EM64L-G16RevC.01 117 C1[X(C17H19NO4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.1861999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1411,-1.6741,.7724;2.2069,-1.939,-.6946;-1.4462,2.1212,-.2677;-2.4543,1.4999,1.6739;-3.4379,1.1258,-.3681;-4.2208,-1.2336,-.0721;-4.5082,.2523,.0984;-1.8375,-1.6755,.3308;.8597,-1.8088,-.3347;-1.4263,-1.3868,-.9728;-.887,-2.0215,1.2998;-.0705,-1.4533,-1.2992;.4598,-2.0909,.9688;3.0754,-.8955,-.4061;-2.4492,1.5618,.447;4.4261,-1.1351,-.6671;2.653,.3331,.0984;-.3643,2.7345,.4911;5.3591,-.1329,-.4171;3.601,1.3278,.3457;4.9531,1.1037,.0926;.6122,3.3049,-.5114;-4.0363,-1.4923,-1.1165;-5.0928,-1.7969,.2648;-5.4174,.4863,-.4604;-4.6956,.4736,1.1484;-2.1336,-1.1039,-1.7388;-1.2205,-2.2391,2.3074;.2608,-1.2269,-2.3056;1.2002,-2.3585,1.7131;-3.2174,1.1015,-1.3552;4.7269,-2.0989,-1.061;1.6048,.5134,.2918;.0945,1.9715,1.1223;-.787,3.5114,1.1313;6.4075,-.3205,-.6203;3.2694,2.2836,.7348;5.6826,1.8811,.2869;1.4432,3.7734,.0213;1.0169,2.5204,-1.1542;.131,4.0626,-1.1348; Optimization Fenoxycarb CONF14 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 16 16 17 17 18 18 18 19 19 20 20 21 22 22 22 6 8 9 14 15 18 15 7 15 31 7 23 24 25 26 10 11 12 13 12 27 13 28 29 30 16 17 19 32 20 33 22 34 35 21 36 21 37 38 39 40 41 1.4398 1.3764 1.4005 1.3881 1.3527 1.4568 1.2284 1.4581 1.3534 1.0118 1.523 1.0917 1.0914 1.0926 1.0894 1.397 1.4008 1.3864 1.3923 1.3962 1.0802 1.3886 1.0834 1.0834 1.0834 1.3964 1.3937 1.3919 1.0837 1.3962 1.081 1.5113 1.0913 1.0919 1.3978 1.0843 1.3937 1.0839 1.0836 1.0926 1.0919 1.0929 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 6 9 15 7 7 15 1 1 1 7 7 23 5 5 5 6 6 25 1 1 10 2 2 12 8 8 12 8 8 13 9 9 10 9 9 11 2 2 16 3 3 4 14 14 19 14 14 20 3 3 3 22 22 34 16 16 21 17 17 21 19 19 20 18 18 18 39 39 40 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 8 14 18 15 31 31 7 23 24 23 24 24 6 25 26 25 26 26 10 11 11 12 13 13 12 27 27 13 28 28 10 29 29 11 30 30 16 17 17 4 5 5 19 32 32 20 33 33 22 34 35 34 35 35 21 36 36 21 37 37 20 38 38 39 40 41 40 41 41 121.4893 118.5939 116.7181 122.4462 117.2376 115.8593 111.9819 111.2154 105.081 111.727 108.5566 107.9443 114.2139 108.6004 108.2387 107.9838 109.7883 107.8333 125.3056 114.8903 119.7956 119.3664 119.8728 120.7051 119.6103 121.5391 118.8488 120.3643 118.9595 120.6752 120.0739 119.653 120.2731 119.4468 119.7948 120.7581 115.9397 123.2497 120.8061 123.4723 110.8974 125.6066 119.4209 119.2706 121.3085 119.0973 120.3755 120.5269 107.0533 108.6143 108.5073 112.08 111.7478 108.7249 120.5178 119.3324 120.1497 120.801 118.9503 120.248 119.3564 120.2971 120.3463 109.2638 111.0248 110.8266 108.2513 108.4035 108.996 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 8 8 8 6 6 14 14 9 9 18 18 15 15 15 15 15 15 31 31 31 7 7 31 31 1 1 1 23 23 23 24 24 24 1 1 11 11 1 1 10 10 2 2 13 13 2 2 12 12 8 8 27 27 8 8 28 28 2 2 17 17 2 2 16 16 14 14 32 32 14 14 33 33 3 3 3 34 34 34 35 35 35 16 16 36 36 17 17 37 37 1 1 1 1 1 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 8 8 9 9 14 14 15 15 18 18 18 7 7 7 7 7 7 15 15 15 15 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 7 23 24 10 11 12 13 16 17 4 5 22 34 35 6 25 26 6 25 26 3 4 3 4 5 25 26 5 25 26 5 25 26 12 27 12 27 13 28 13 28 10 29 10 29 11 30 11 30 9 29 9 29 9 30 9 30 19 32 19 32 20 33 20 33 21 36 21 36 21 37 21 37 39 40 41 39 40 41 39 40 41 20 38 20 38 19 38 19 38 -91.455 34.3425 150.8862 -6.2769 174.7882 100.3137 -82.3812 173.8865 -6.8792 -3.2663 175.0496 -179.0388 59.749 -58.283 -91.7751 147.6585 30.8427 63.5321 -57.0343 -173.85 167.4927 -14.2351 11.8711 -169.8568 66.8063 -172.2845 -54.9633 -58.7107 62.1985 179.5196 -177.6325 -56.7233 60.5979 -178.5354 1.955 0.3512 -179.1584 178.4118 -1.2314 -0.5866 179.7702 176.6829 -3.3796 -0.5993 179.3383 -176.9039 3.2876 0.3645 -179.444 0.2361 -179.701 179.7589 -0.1782 0.2299 -179.9635 179.867 -0.3265 179.3538 -0.6288 0.0994 -179.8833 -179.3847 0.3941 -0.1864 179.5923 0.0959 -179.9983 -179.9218 -0.016 0.0801 179.7886 -179.6983 0.0102 -179.8528 -60.5285 60.7571 -60.8578 58.4665 179.7521 61.4726 -179.2031 -57.9175 -0.1999 179.9355 179.8951 0.0306 0.1111 179.9756 -179.5937 0.2708 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00122 0.00222 0.00274 0.00315 0.00420 0.00593 0.00780 0.01243 0.01381 0.01646 0.01735 0.01757 0.01788 0.01832 0.02018 0.02088 0.02227 0.02297 0.02325 0.02482 0.02535 0.02627 0.02826 0.02891 0.02947 0.03014 0.03141 0.04033 0.04310 0.04329 0.04407 0.04502 0.04621 0.05322 0.06184 0.06992 0.07413 0.08737 0.09548 0.09810 0.10561 0.10604 0.10728 0.10987 0.11120 0.11324 0.11396 0.11853 0.12095 0.12147 0.12319 0.12375 0.12712 0.13061 0.13368 0.15805 0.16467 0.17145 0.17650 0.18095 0.18715 0.19281 0.19417 0.20053 0.20491 0.21240 0.21453 0.22143 0.23437 0.23795 0.24635 0.26425 0.27664 0.28116 0.29677 0.30393 0.31288 0.32134 0.32354 0.33174 0.33300 0.33512 0.33551 0.33601 0.33770 0.34322 0.34463 0.34636 0.35214 0.35456 0.35662 0.35776 0.35811 0.35925 0.35966 0.36031 0.36081 0.36138 0.37024 0.38007 0.40081 0.40925 0.41668 0.43442 0.45238 0.45754 0.46107 0.46352 0.46672 0.47287 0.49055 0.50436 0.51407 0.52724 0.55332 0.75550 2.66704 Angle between quadratic step and forces= 72.52 degrees. 1 2 0.00021265 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.72086 2.60108 2.64654 2.62305 2.55632 2.75298 2.32143 2.75543 2.55764 1.91195 2.87805 2.06305 2.06247 2.06466 2.05865 2.64000 2.64712 2.61985 2.63109 2.63841 2.04133 2.62415 2.04732 2.04727 2.04737 2.63880 2.63375 2.63027 2.04794 2.63836 2.04277 2.85585 2.06235 2.06347 2.64142 2.04896 2.63370 2.04830 2.04780 2.06470 2.06348 2.06523 2.12039 2.06985 2.03712 2.13709 2.04618 2.02213 1.95445 1.94107 1.83401 1.95000 1.89467 1.88398 1.99341 1.89544 1.88912 1.88467 1.91617 1.88205 2.18700 2.00521 2.09083 2.08334 2.09217 2.10670 2.08759 2.12126 2.07430 2.10075 2.07623 2.10618 2.09569 2.08834 2.09916 2.08474 2.09081 2.10763 2.02353 2.15111 2.10846 2.15500 1.93552 2.19225 2.08429 2.08166 2.11723 2.07864 2.10095 2.10359 1.86843 1.89568 1.89381 1.95616 1.95037 1.89761 2.10343 2.08274 2.09701 2.10838 2.07607 2.09872 2.08316 2.09958 2.10044 1.90701 1.93775 1.93429 1.88934 1.89200 1.90234 -1.59619 0.59939 2.63346 -0.10955 3.05063 1.75080 -1.43782 3.03489 -0.12007 -0.05701 3.05519 -3.12482 1.04282 -1.01723 -1.60178 2.57713 0.53831 1.10884 -0.99544 -3.03425 2.92330 -0.24845 0.20719 -2.96456 1.16599 -3.00693 -0.95929 -1.02469 1.08557 3.13321 -3.10027 -0.99001 1.05763 -3.11603 0.03412 0.00613 -3.12690 3.11387 -0.02149 -0.01024 3.13758 3.08370 -0.05899 -0.01046 3.13004 -3.08756 0.05738 0.00636 -3.13189 0.00412 -3.13637 3.13739 -0.00311 0.00401 -3.14096 3.13927 -0.00570 3.13031 -0.01098 0.00174 -3.13956 -3.13085 0.00688 -0.00325 3.13448 0.00167 -3.14156 -3.14023 -0.00028 0.00140 3.13790 -3.13633 0.00018 -3.13902 -1.05642 1.06041 -1.06217 1.02043 3.13727 1.07290 -3.12768 -1.01085 -0.00349 3.14047 3.13976 0.00053 0.00194 3.14117 -3.13450 0.00473 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00001 0.00002 0.00003 -0.00002 -0.00002 -0.00001 -0.00000 -0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00005 -0.00001 0.00003 0.00000 -0.00001 0.00004 0.00002 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00000 -0.00003 0.00003 -0.00003 -0.00001 -0.00000 0.00001 -0.00005 0.00004 0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00003 0.00003 0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00004 -0.00003 0.00000 -0.00001 0.00002 -0.00006 0.00001 0.00003 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 -0.00001 0.00003 0.00001 -0.00002 -0.00001 0.00011 0.00011 0.00010 -0.00019 -0.00016 0.00017 0.00023 0.00013 0.00007 0.00016 0.00013 0.00010 0.00017 0.00013 -0.00020 -0.00018 -0.00016 -0.00012 -0.00010 -0.00008 0.00005 0.00001 -0.00002 -0.00005 -0.00010 -0.00010 -0.00013 -0.00008 -0.00007 -0.00010 -0.00011 -0.00010 -0.00013 0.00006 0.00017 0.00003 0.00013 -0.00009 -0.00013 -0.00006 -0.00010 0.00001 -0.00002 -0.00005 -0.00007 -0.00004 0.00001 0.00002 0.00006 0.00003 0.00005 -0.00007 -0.00005 0.00004 -0.00001 0.00008 0.00003 -0.00005 -0.00005 0.00001 0.00001 0.00009 0.00011 0.00003 0.00005 -0.00003 -0.00000 -0.00004 -0.00001 -0.00003 -0.00003 -0.00005 -0.00005 0.00015 0.00016 0.00016 0.00011 0.00012 0.00012 0.00012 0.00012 0.00012 0.00003 0.00003 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00004 -0.00003 0.00001 0.00002 0.00003 -0.00002 -0.00002 -0.00001 -0.00000 -0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00005 -0.00001 0.00003 0.00000 -0.00001 0.00004 0.00002 -0.00003 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00000 -0.00003 0.00003 -0.00003 -0.00001 -0.00000 0.00001 -0.00005 0.00004 0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00003 0.00003 0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00004 -0.00003 0.00000 -0.00001 0.00002 -0.00006 0.00001 0.00003 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 -0.00001 0.00003 0.00001 -0.00002 -0.00001 0.00011 0.00011 0.00010 -0.00019 -0.00016 0.00017 0.00023 0.00013 0.00007 0.00016 0.00013 0.00010 0.00017 0.00013 -0.00020 -0.00018 -0.00016 -0.00012 -0.00010 -0.00008 0.00005 0.00001 -0.00002 -0.00005 -0.00010 -0.00010 -0.00013 -0.00008 -0.00007 -0.00010 -0.00011 -0.00010 -0.00013 0.00006 0.00017 0.00003 0.00013 -0.00009 -0.00013 -0.00006 -0.00010 0.00001 -0.00002 -0.00005 -0.00007 -0.00004 0.00001 0.00002 0.00006 0.00003 0.00005 -0.00007 -0.00005 0.00004 -0.00001 0.00008 0.00003 -0.00005 -0.00005 0.00001 0.00001 0.00009 0.00011 0.00003 0.00005 -0.00003 -0.00000 -0.00004 -0.00001 -0.00003 -0.00003 -0.00005 -0.00005 0.00015 0.00016 0.00016 0.00011 0.00012 0.00012 0.00012 0.00012 0.00012 0.00003 0.00003 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 2.72090 2.60105 2.64655 2.62307 2.55635 2.75296 2.32141 2.75542 2.55764 1.91195 2.87803 2.06305 2.06246 2.06467 2.05865 2.63999 2.64713 2.61985 2.63109 2.63841 2.04133 2.62415 2.04732 2.04726 2.04737 2.63879 2.63375 2.63027 2.04794 2.63836 2.04277 2.85585 2.06234 2.06346 2.64142 2.04895 2.63371 2.04830 2.04780 2.06470 2.06349 2.06523 2.12034 2.06985 2.03715 2.13709 2.04617 2.02216 1.95447 1.94104 1.83399 1.95001 1.89468 1.88400 1.99341 1.89545 1.88912 1.88465 1.91620 1.88202 2.18699 2.00521 2.09084 2.08329 2.09222 2.10671 2.08758 2.12125 2.07432 2.10075 2.07623 2.10619 2.09568 2.08833 2.09917 2.08473 2.09083 2.10762 2.02350 2.15114 2.10847 2.15503 1.93550 2.19224 2.08429 2.08166 2.11723 2.07864 2.10098 2.10356 1.86843 1.89567 1.89383 1.95611 1.95038 1.89764 2.10343 2.08273 2.09702 2.10838 2.07609 2.09871 2.08316 2.09960 2.10042 1.90701 1.93774 1.93432 1.88935 1.89198 1.90233 -1.59608 0.59950 2.63356 -0.10974 3.05047 1.75098 -1.43759 3.03502 -0.12000 -0.05685 3.05532 -3.12472 1.04299 -1.01710 -1.60198 2.57694 0.53815 1.10872 -0.99554 -3.03434 2.92335 -0.24844 0.20717 -2.96461 1.16589 -3.00703 -0.95942 -1.02477 1.08550 3.13311 -3.10038 -0.99011 1.05751 -3.11597 0.03429 0.00616 -3.12677 3.11378 -0.02162 -0.01030 3.13748 3.08370 -0.05900 -0.01051 3.12997 -3.08759 0.05739 0.00638 -3.13183 0.00415 -3.13632 3.13731 -0.00316 0.00405 -3.14096 3.13935 -0.00567 3.13026 -0.01102 0.00174 -3.13954 -3.13076 0.00699 -0.00323 3.13452 0.00164 -3.14157 -3.14027 -0.00029 0.00136 3.13788 -3.13638 0.00013 -3.13887 -1.05626 1.06057 -1.06205 1.02055 3.13738 1.07302 -3.12756 -1.01073 -0.00346 3.14050 3.13976 0.00054 0.00194 3.14117 -3.13450 0.00472 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.000834 0.000213 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.917093e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 16 16 17 17 18 18 18 19 19 20 20 21 22 22 22 6 8 9 14 15 18 15 7 15 31 7 23 24 25 26 10 11 12 13 12 27 13 28 29 30 16 17 19 32 20 33 22 34 35 21 36 21 37 38 39 40 41 1.4398 1.3764 1.4005 1.3881 1.3527 1.4568 1.2284 1.4581 1.3534 1.0118 1.523 1.0917 1.0914 1.0926 1.0894 1.397 1.4008 1.3864 1.3923 1.3962 1.0802 1.3886 1.0834 1.0834 1.0834 1.3964 1.3937 1.3919 1.0837 1.3962 1.081 1.5113 1.0913 1.0919 1.3978 1.0843 1.3937 1.0839 1.0836 1.0926 1.0919 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 6 9 15 7 7 15 1 1 1 7 7 23 5 5 5 6 6 25 1 1 10 2 2 12 8 8 12 8 8 13 9 9 10 9 9 11 2 2 16 3 3 4 14 14 19 14 14 20 3 3 3 22 22 34 16 16 21 17 17 21 19 19 20 18 18 18 39 39 40 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 8 14 18 15 31 31 7 23 24 23 24 24 6 25 26 25 26 26 10 11 11 12 13 13 12 27 27 13 28 28 10 29 29 11 30 30 16 17 17 4 5 5 19 32 32 20 33 33 22 34 35 34 35 35 21 36 36 21 37 37 20 38 38 39 40 41 40 41 41 121.4893 118.5939 116.7181 122.4462 117.2376 115.8593 111.9819 111.2154 105.081 111.727 108.5566 107.9443 114.2139 108.6004 108.2387 107.9838 109.7883 107.8333 125.3056 114.8903 119.7956 119.3664 119.8728 120.7051 119.6103 121.5391 118.8488 120.3643 118.9595 120.6752 120.0739 119.653 120.2731 119.4468 119.7948 120.7581 115.9397 123.2497 120.8061 123.4723 110.8974 125.6066 119.4209 119.2706 121.3085 119.0973 120.3755 120.5269 107.0533 108.6143 108.5073 112.08 111.7478 108.7249 120.5178 119.3324 120.1497 120.801 118.9503 120.248 119.3564 120.2971 120.3463 109.2638 111.0248 110.8266 108.2513 108.4035 108.996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 8 8 8 6 6 14 14 9 9 18 18 15 15 15 15 15 15 31 31 31 7 7 31 31 1 1 1 23 23 23 24 24 24 1 1 11 11 1 1 10 10 2 2 13 13 2 2 12 12 8 8 27 27 8 8 28 28 2 2 17 17 2 2 16 16 14 14 32 32 14 14 33 33 3 3 3 34 34 34 35 35 35 16 16 36 36 17 17 37 1 1 1 1 1 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 6 6 6 8 8 9 9 14 14 15 15 18 18 18 7 7 7 7 7 7 15 15 15 15 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 7 23 24 10 11 12 13 16 17 4 5 22 34 35 6 25 26 6 25 26 3 4 3 4 5 25 26 5 25 26 5 25 26 12 27 12 27 13 28 13 28 10 29 10 29 11 30 11 30 9 29 9 29 9 30 9 30 19 32 19 32 20 33 20 33 21 36 21 36 21 37 21 37 39 40 41 39 40 41 39 40 41 20 38 20 38 19 38 19 -91.455 34.3425 150.8862 -6.2769 174.7882 100.3137 -82.3812 173.8865 -6.8792 -3.2663 175.0496 -179.0388 59.749 -58.283 -91.7751 147.6585 30.8427 63.5321 -57.0343 -173.85 167.4927 -14.2351 11.8711 -169.8568 66.8063 -172.2845 -54.9633 -58.7107 62.1985 179.5196 -177.6325 -56.7233 60.5979 -178.5354 1.955 0.3512 -179.1584 178.4118 -1.2314 -0.5866 179.7702 176.6829 -3.3796 -0.5993 179.3383 -176.9039 3.2876 0.3645 -179.444 0.2361 -179.701 179.7589 -0.1782 0.2299 -179.9635 179.867 -0.3265 179.3538 -0.6288 0.0994 -179.8833 -179.3847 0.3941 -0.1864 179.5923 0.0959 -179.9983 -179.9218 -0.016 0.0801 179.7886 -179.6983 0.0102 -179.8528 -60.5285 60.7571 -60.8578 58.4665 179.7521 61.4726 -179.2031 -57.9175 -0.1999 179.9355 179.8951 0.0306 0.1111 179.9756 -179.5937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 620 A 598 A 598 944 620 80 80 1811.3456806056 41 41 41 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 -0.0441661485 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.551864 0.000000 4.284714 5.478331 0.000000 3.370228 6.257996 2.274215 0.000000 3.037761 6.431373 2.228870 2.297158 0.000000 1.439815 6.496176 4.357939 3.693376 2.503443 0.000000 2.456462 7.107921 3.605934 2.873522 1.458113 1.522997 0.000000 1.376434 4.180598 3.863395 3.502483 3.300999 2.457233 3.301976 0.000000 4.153341 1.400490 4.557011 5.095529 5.204036 5.119723 5.766270 2.781228 0.000000 2.463517 3.685428 3.578192 4.049035 3.274896 2.940067 3.651286 1.397030 2.410659 0.000000 2.340897 3.681958 4.464490 3.872537 4.381112 3.690172 4.441462 1.400794 2.401637 2.420488 0.000000 3.710711 2.405756 3.966566 4.821156 4.342594 4.333547 4.955376 2.414230 1.386364 1.396184 2.782957 0.000000 3.630273 2.417089 4.785749 4.677935 5.227445 4.871020 5.561406 2.420153 1.392312 2.797006 1.388643 2.414908 0.000000 6.375004 1.388056 5.437312 6.375132 6.819841 7.311739 7.686571 5.028716 2.397670 4.563831 4.458615 3.317481 3.187629 0.000000 3.324958 5.936183 1.352746 1.228448 1.353447 3.349934 2.464849 3.296592 4.787587 3.428740 4.000974 4.218850 4.698618 6.106404 0.000000 7.721786 2.360572 6.726571 7.730711 8.188016 8.667976 9.073752 6.365565 3.644712 5.865852 5.734475 4.551963 4.395633 1.396391 7.468956 0.000000 6.168824 2.447559 4.487095 5.470624 6.159884 7.052140 7.161604 4.924660 2.826869 4.554799 4.418044 3.544263 3.382814 1.393719 5.259631 2.426061 0.000000 5.217777 5.464246 1.456813 2.700267 3.573941 5.561985 4.846378 4.652245 4.777153 4.500618 4.852472 4.563869 4.918482 5.080646 2.392547 6.265997 3.876119 0.000000 8.720302 3.643596 7.170391 8.251507 8.886683 9.649118 9.888235 7.397921 4.802092 6.922645 6.747493 5.657014 5.455058 2.407637 8.036710 1.391878 2.793926 6.465537 0.000000 7.392507 3.701063 5.145822 6.201646 7.077846 8.241121 8.183923 6.212603 4.220869 5.863552 5.680692 4.890791 4.684306 2.405040 6.055617 2.787881 1.396158 4.209891 2.409614 0.000000 8.584528 4.173696 6.489632 7.584640 8.403618 9.468407 9.499499 7.341114 5.041935 6.930696 6.732833 5.806172 5.582366 2.787645 7.424953 2.422197 2.425776 5.576044 1.397782 1.393695 0.000000 6.365980 5.484039 2.386940 4.175771 4.601348 6.644482 5.992389 5.613724 5.122704 5.136164 5.822241 4.871032 5.597194 4.870455 3.650974 5.855187 3.656183 1.511251 5.861694 3.684578 4.904363 0.000000 2.098227 6.273278 4.526199 4.386599 2.787933 1.091717 2.177697 2.638737 4.968088 2.616012 4.004588 3.970186 4.992155 7.171979 3.780296 8.481850 7.039454 5.825240 9.518918 8.271550 9.434485 6.707273 0.000000 2.020387 7.363833 5.378944 4.451521 3.417795 1.091410 2.137444 3.258294 5.982642 3.891412 4.337118 5.271463 5.604799 8.245197 4.278118 9.587340 8.035036 6.553130 10.605491 9.238642 10.457690 7.692730 1.765564 0.000000 3.371769 8.004182 4.298950 3.789793 2.082327 2.130898 1.092569 4.256221 6.684744 4.438469 5.469211 5.749422 6.574697 8.604728 3.284824 9.978359 8.091169 5.611942 10.794384 9.093395 10.403582 6.656108 2.500624 2.417498 0.000000 2.677772 7.540699 3.908858 2.520507 2.075369 2.151668 1.089388 3.668276 6.186337 4.318470 4.555660 5.576409 5.760865 8.042435 2.592768 9.438801 7.424575 4.929956 10.193939 8.379035 9.726750 6.240578 3.070780 2.468532 1.763374 0.000000 2.765220 4.541680 3.610752 4.304486 2.924261 2.674196 3.294409 2.167337 3.380538 1.080226 3.410150 2.138136 3.876955 5.380815 3.461628 6.646734 5.324552 4.778623 7.670028 6.568322 7.645111 5.336914 2.039199 3.640310 3.866108 4.169971 0.000000 2.522769 4.566060 5.068917 3.987926 4.837081 3.959223 4.679318 2.146065 3.390104 3.395418 1.083395 3.866260 2.153398 5.255771 4.406527 6.476924 5.147736 5.363581 7.426269 6.310072 7.361518 6.483792 4.495559 4.400358 5.718668 4.558361 4.300491 0.000000 4.609425 2.624786 4.275087 5.535629 4.792593 5.007305 5.541651 3.399117 2.140524 2.155937 3.866245 1.083367 3.392304 3.411800 4.764206 4.476992 3.733024 4.889211 5.545829 4.971198 5.762032 4.886678 4.466385 5.965952 6.211424 6.275981 2.463566 4.949577 0.000000 4.494505 2.643187 5.567250 5.314532 6.163061 5.817244 6.481483 3.406614 2.147426 3.880369 2.154292 3.392380 1.083424 3.185545 5.503646 4.191469 3.458648 5.466158 5.175623 4.606710 5.356904 6.112889 6.014822 6.481947 7.523995 6.565123 4.960210 2.495444 4.279351 0.000000 3.498112 6.253353 2.315155 3.149064 1.011761 2.847102 2.121357 3.529677 5.112219 3.089666 4.715261 4.053864 5.395837 6.670044 2.012463 7.993778 6.096333 3.770407 8.715554 7.031039 8.297822 4.498142 2.730451 3.813443 2.453397 2.974521 2.487099 5.344404 4.292174 6.395489 0.000000 8.089907 2.551497 7.519592 8.485261 8.805746 9.043648 9.599896 6.723570 3.945446 6.194874 6.090565 4.846422 4.725228 2.145733 8.195779 1.083721 3.399963 7.189534 2.163204 3.871455 3.411522 6.814131 8.784252 9.913369 10.485725 10.014115 6.965244 6.836392 4.717553 4.494428 8.569778 0.000000 5.247813 2.711023 3.493761 4.399982 5.122390 6.092794 6.121606 4.079412 2.517945 3.794389 3.694713 3.034064 2.924320 2.152822 4.190292 3.405404 1.080986 2.974924 3.874899 2.156615 3.405757 3.069634 6.150400 7.084917 7.062443 6.358538 4.551226 4.429537 3.403102 3.229755 5.129573 4.289626 0.000000 4.886960 4.801646 2.080461 2.650143 3.926140 5.506539 5.018900 4.202362 4.123029 4.240408 4.115738 4.197720 4.081724 4.409276 2.663616 5.622811 3.205997 1.091348 5.874858 3.648680 5.041716 2.171375 5.837315 6.468780 5.923912 5.018999 4.754832 4.567573 4.691309 4.507829 4.226649 6.541671 2.257661 0.000000 5.706164 6.481119 2.079550 2.668448 3.868689 5.979534 5.053339 5.352418 5.758978 5.369244 5.536413 5.574030 5.741715 6.058309 2.651902 7.211199 4.796043 1.091940 7.311162 4.963882 6.310674 2.167736 6.375581 6.889801 5.755506 4.950388 5.599256 5.885519 5.946608 6.224423 4.230573 8.166051 3.926072 1.774400 0.000000 9.744111 4.502288 8.231994 9.333192 9.954211 10.681549 10.954291 8.409504 5.751066 7.913911 7.732421 6.611218 6.405837 3.388073 9.117226 2.142789 3.878167 7.511614 1.084261 3.395031 2.156810 6.836642 10.520992 11.628432 11.853490 11.271137 8.649512 8.392745 6.437703 6.059186 9.757130 2.486258 4.959133 6.938548 8.337407 0.000000 7.533843 4.582834 4.823659 5.852931 6.895224 8.314133 8.063604 6.474333 4.868034 6.199760 6.010700 5.408882 5.204275 3.383110 5.771192 3.871745 2.142232 3.669628 3.395994 1.083911 2.153881 3.107482 8.429528 9.316518 8.950944 8.178561 6.839941 6.563987 5.533442 5.175603 6.916967 4.955256 2.469966 3.213606 4.256674 4.297067 0.000000 9.525386 5.257149 7.154333 8.263076 9.175110 10.387890 10.321859 8.318803 6.104280 7.924829 7.708196 6.836080 6.596933 3.871293 8.139700 3.403852 3.407423 6.110202 2.157864 2.154702 1.083649 5.326627 10.382957 11.385867 11.212258 10.508634 8.608466 8.289175 6.765879 6.332423 9.083796 4.309342 4.301080 5.650899 6.725092 2.489048 2.487200 0.000000 7.159267 5.807484 3.340922 4.805280 5.566555 7.560421 6.915437 6.367765 5.623857 5.987454 6.375364 5.599375 6.021182 4.964346 4.497094 5.784836 3.647552 2.137086 5.548391 3.277505 4.410338 1.092590 7.684178 8.591104 7.622692 7.060094 6.299074 6.962110 5.640485 6.365585 5.545755 6.814423 3.275182 2.505587 2.504964 6.466425 2.462408 4.650098 0.000000 6.212426 4.638256 2.647986 4.592228 4.733687 6.534285 6.102419 5.287478 4.408873 4.611730 5.502340 4.122320 5.106994 4.057754 3.936604 5.022216 3.004968 2.158777 5.141761 3.217069 4.365210 1.091945 6.452693 7.614516 6.783749 6.490336 4.837570 6.296084 3.992442 5.661983 4.470254 5.925364 2.542528 2.516853 3.075680 6.116690 2.949241 4.924867 1.770138 0.000000 6.874118 6.365705 2.647321 4.597808 4.685036 6.936657 6.128702 6.240822 5.970300 5.669838 6.631735 5.522017 6.511432 5.812331 3.926042 6.758905 4.667980 2.157006 6.741652 4.659604 5.789124 1.092872 6.944284 7.973743 6.635479 6.433547 5.673191 7.306572 5.419073 7.105188 4.475326 7.687058 4.099276 3.077089 2.506348 7.672683 4.063219 6.131919 1.772588 1.778649 0.000000 C17H19NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.1861999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1669,-1.6487,.6051;2.2695,-1.9474,-.4811;-1.4157,2.1061,-.4873;-2.5523,1.5665,1.4071;-3.3931,1.0954,-.6781;-4.1877,-1.2529,-.33;-4.4902,.2374,-.2467;-1.8361,-1.6621,.2537;.9006,-1.8092,-.2199;-1.3378,-1.4297,-1.0306;-.9531,-1.9588,1.2999;.0374,-1.5028,-1.2606;.4134,-2.035,1.0647;3.1134,-.8869,-.1814;-2.4636,1.5734,.1819;4.4794,-1.13,-.3388;2.654,.3606,.2372;-.3899,2.7592,.3149;5.3903,-.112,-.0713;3.5801,1.3709,.5034;4.9469,1.1437,.3533;.6512,3.2899,-.6435;-3.9315,-1.557,-1.3467;-5.079,-1.8057,-.0282;-5.3599,.4408,-.876;-4.7496,.5044,.7772;-1.9918,-1.1856,-1.8549;-1.3539,-2.1329,2.2912;.4359,-1.3198,-2.2512;1.1021,-2.2645,1.869;-3.1057,1.0283,-1.6459;4.8091,-2.1086,-.6674;1.5945,.5431,.3504;.0269,2.028,1.0097;-.8575,3.5615,.8892;6.4506,-.3023,-.194;3.2199,2.3412,.8255;5.6592,1.9333,.5615;1.4425,3.7867,-.0772;1.101,2.4798,-1.2212;.2115,4.016,-1.3318; 0.4869802 0.1815215 0.1446553 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= 598 RedAO= T EigKep= 1.21D-06 NBF= 598 NBsUse= 597 1.00D-06 EigRej= 8.40D-07 NBFU= 597 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= 618 618 618 618 618 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1015.24792485125 -1015.24792485 1 1.011005243508e+03 -5.991784569251e+03 2.154217843003e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414796934 LenY= 1414411914 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= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 12702 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= 800000000 NMat= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 4.14D-14 1.00D-09 XBig12= 2.80D+02 6.48D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 4.14D-14 1.00D-09 XBig12= 3.78D+01 1.02D+00. 123 vectors produced by pass 2 Test12= 4.14D-14 1.00D-09 XBig12= 2.77D-01 5.45D-02. 123 vectors produced by pass 3 Test12= 4.14D-14 1.00D-09 XBig12= 9.71D-04 2.74D-03. 123 vectors produced by pass 4 Test12= 4.14D-14 1.00D-09 XBig12= 1.72D-06 8.36D-05. 111 vectors produced by pass 5 Test12= 4.14D-14 1.00D-09 XBig12= 2.70D-09 3.23D-06. 39 vectors produced by pass 6 Test12= 4.14D-14 1.00D-09 XBig12= 4.15D-12 1.42D-07. 3 vectors produced by pass 7 Test12= 4.14D-14 1.00D-09 XBig12= 6.13D-15 6.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 768 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 316.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 392.681 17.643 275.971 -0.346 8.061 281.683 391.956 9.779 286.022 -2.410 9.215 303.885 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT44625.200S 2024-09-17T09:01:59.000 -19.16716 -19.16676 -19.15815 -19.10849 -14.34276 -10.32893 -10.24263 -10.24224 -10.23238 -10.22551 -10.22307 -10.20830 -10.18219 -10.18214 -10.17977 -10.17864 -10.17826 -10.17816 -10.17496 -10.17471 -10.17088 -10.15753 -1.11389 -1.08048 -1.06801 -1.02212 -0.93753 -0.86952 -0.85555 -0.78836 -0.77002 -0.76151 -0.75484 -0.75000 -0.72333 -0.67100 -0.63539 -0.63205 -0.61624 -0.61128 -0.58839 -0.58247 -0.56099 -0.55211 -0.53283 -0.51105 -0.50321 -0.49858 -0.49073 -0.47934 -0.47235 -0.46184 -0.45324 -0.44577 -0.43744 -0.43319 -0.42935 -0.42355 -0.42236 -0.41266 -0.40335 -0.39658 -0.38893 -0.38725 -0.38414 -0.37054 -0.36614 -0.36283 -0.35819 -0.34892 -0.33980 -0.33244 -0.32652 -0.31108 -0.29962 -0.27379 -0.26734 -0.26153 -0.23714 -0.22606 -0.02959 -0.01424 -0.01007 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0.44315 0.45760 0.46822 0.48175 0.49097 0.49852 0.50958 0.51874 0.52265 0.53109 0.53698 0.53872 0.54442 0.55497 0.55600 0.56027 0.56458 0.56874 0.57321 0.57778 0.58143 0.59164 0.59486 0.60354 0.60832 0.61462 0.62398 0.62504 0.62954 0.63534 0.63870 0.64305 0.64637 0.65678 0.65933 0.66712 0.67133 0.67980 0.68387 0.68750 0.69136 0.69735 0.70514 0.70782 0.71057 0.71192 0.71572 0.71933 0.72620 0.73071 0.73809 0.74120 0.74263 0.74836 0.75116 0.75513 0.75801 0.77008 0.77150 0.77797 0.79332 0.79574 0.79762 0.80845 0.81258 0.82544 0.83199 0.83875 0.84981 0.85279 0.86522 0.86991 0.87653 0.88146 0.88511 0.90124 0.90687 0.91313 0.92304 0.93541 0.94844 0.95346 0.96484 0.96783 0.98015 0.99186 0.99992 1.00798 1.01236 1.01940 1.03123 1.03368 1.04225 1.05280 1.05535 1.05949 1.06775 1.08046 1.08602 1.08734 1.09631 1.10710 1.11391 1.12573 1.13650 1.14280 1.15629 1.16211 1.16882 1.17639 1.18511 1.19828 1.20134 1.21515 1.23502 1.24575 1.27488 1.27728 1.29159 1.30055 1.31303 1.32646 1.32839 1.33593 1.35127 1.35421 1.37741 1.39657 1.41038 1.41674 1.45018 1.46842 1.48165 1.48572 1.50612 1.51416 1.51932 1.52070 1.53090 1.54145 1.55395 1.56090 1.57092 1.57533 1.57601 1.58269 1.58545 1.59303 1.59616 1.59911 1.61005 1.61114 1.62560 1.63497 1.63790 1.64239 1.64357 1.65415 1.66006 1.67149 1.67898 1.68314 1.68558 1.69297 1.70033 1.72009 1.72605 1.72651 1.74431 1.75092 1.75704 1.76414 1.76598 1.77366 1.78506 1.78756 1.79596 1.79935 1.81075 1.82515 1.83105 1.83906 1.84734 1.87565 1.88438 1.90722 1.91145 1.92304 1.92400 1.92661 1.93255 1.94063 1.95042 1.95670 1.96437 1.96849 1.97600 1.97881 1.98346 1.99440 2.00904 2.01511 2.02321 2.03275 2.03709 2.06341 2.07589 2.08360 2.08820 2.09512 2.11214 2.11682 2.12322 2.13067 2.13517 2.14665 2.16976 2.19812 2.20618 2.21941 2.24074 2.25467 2.27985 2.28746 2.29118 2.32646 2.33243 2.34205 2.35089 2.36888 2.39165 2.40080 2.41189 2.42534 2.42819 2.44230 2.45994 2.49515 2.50015 2.50624 2.51130 2.53101 2.54186 2.56204 2.59667 2.61366 2.62691 2.63481 2.63882 2.64227 2.64754 2.65425 2.66312 2.67118 2.67947 2.68335 2.69268 2.70152 2.70916 2.72368 2.72583 2.73986 2.74403 2.74867 2.75484 2.76818 2.77657 2.78155 2.78559 2.79487 2.79962 2.80777 2.81804 2.82601 2.83049 2.83825 2.84695 2.85272 2.86454 2.87385 2.87877 2.89021 2.90347 2.91359 2.92168 2.93746 2.95134 2.95762 2.96459 2.96912 2.98857 2.99743 3.02972 3.03625 3.06457 3.07598 3.08759 3.09495 3.10461 3.12172 3.12557 3.15228 3.16142 3.18955 3.19593 3.20619 3.23386 3.27217 3.29680 3.30672 3.32979 3.33349 3.35134 3.36349 3.37959 3.40006 3.40946 3.41255 3.47690 3.52132 3.52394 3.53536 3.60336 3.62093 3.62926 3.65552 3.67314 3.69602 3.75150 3.82227 3.82756 3.83969 3.84657 3.85300 3.88450 3.98830 4.00341 4.01172 4.03606 4.06871 4.07597 4.12368 4.13019 4.14770 4.16207 4.17258 4.17738 4.22533 4.25060 4.27111 4.27871 4.82051 4.85062 4.85209 4.92925 5.06591 5.10588 5.12325 5.15118 5.24413 5.39265 5.41595 5.44286 5.70627 5.77956 5.88802 5.89246 23.61929 23.63678 23.84301 23.87080 23.88590 23.91085 23.93902 23.94478 23.96946 23.98135 23.99653 24.05879 24.07657 24.09994 24.10657 24.19129 24.19665 35.61107 49.92580 49.95935 49.99442 50.03589 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.154050 -0.075329 -0.092221 -0.457453 -0.242497 -0.117982 -0.181548 -0.005409 -0.382095 0.045912 -0.577518 -0.025543 0.201199 -0.607520 0.118827 -0.369530 0.959839 -0.100233 -0.269918 -0.403386 -0.225538 -0.557853 0.196351 0.192732 0.187851 0.193571 0.175061 0.168658 0.171095 0.171113 0.309317 0.161997 0.219020 0.176790 0.187715 0.168094 0.172088 0.161787 0.175739 0.170467 0.160400 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O N C C C C C C C C C C C C C C C C C -0.154050 -0.075329 -0.092221 -0.457453 0.066820 0.271101 0.199874 -0.005409 -0.382095 0.220974 -0.408861 0.145552 0.372312 -0.607520 0.118827 -0.207533 1.178860 0.264273 -0.101824 -0.231299 -0.063751 -0.051247 0.00000 -7.85128197e-01 5.65043692e-01 -1.83545728e+00 3.92680763e+02 1.76426674e+01 2.75970603e+02 -3.46163155e-01 8.06108242e+00 2.81682998e+02 -10.8629 -2.7342 -0.0005 0.0001 0.0009 8.6526 18.4016 24.6643 29.0926 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.7035 24.4335 28.9021 42.5027 56.5585 78.9028 90.0420 97.5607 123.0644 152.9637 168.9077 178.9265 200.7140 241.3329 273.4348 286.8363 303.6525 338.9953 360.5123 369.6820 392.1450 425.2035 434.6313 440.0118 481.5814 508.1440 514.6051 542.8611 553.1040 557.1503 610.0246 626.8487 648.3674 701.7293 710.0761 726.6521 752.5053 764.0296 776.9782 802.6968 823.1155 836.2542 838.8809 866.5593 869.5480 878.1087 891.8850 906.7876 943.7955 958.7860 976.9872 981.2674 985.8123 1000.9241 1012.6888 1023.1133 1031.2542 1044.5472 1049.8267 1102.8213 1117.4597 1129.0816 1130.9236 1151.8216 1172.4137 1173.3805 1179.1081 1192.8033 1207.1268 1214.1735 1234.5408 1282.1703 1291.3504 1301.3715 1314.9077 1316.9114 1328.1406 1335.1993 1352.8876 1393.3859 1403.2034 1405.3863 1422.1844 1439.6458 1464.5591 1466.8603 1479.8417 1482.0294 1499.0861 1507.8823 1515.2287 1525.7893 1539.7629 1621.5203 1624.9662 1628.6947 1644.0206 1665.1115 3037.7174 3060.7873 3062.1853 3072.0845 3097.8605 3110.9431 3110.9832 3120.3708 3133.7288 3170.7821 3179.8656 3186.0110 3189.2153 3192.5930 3196.3254 3199.8364 3224.0844 3226.6176 3590.5336 4.9925 3.7221 5.4878 4.3639 7.0181 6.8859 4.9110 5.8934 3.8435 2.0075 4.8262 3.0592 4.5395 4.8313 3.1112 1.3888 4.3047 2.8507 5.9409 4.0635 4.5543 3.0000 3.0882 4.1586 4.4221 3.0079 2.9305 1.6170 6.2530 1.4718 3.7637 6.4262 6.9148 2.2155 4.2641 4.6778 3.8076 1.7008 8.5079 4.3650 1.2640 1.2071 1.1337 1.9629 2.7209 3.1650 5.7220 1.4353 2.1246 1.3658 1.3350 3.6336 1.3506 1.2756 6.1754 2.5725 3.0170 2.1536 4.0343 1.5168 1.9600 1.5244 2.4365 3.3017 1.5190 1.1189 1.1850 1.2397 3.1757 3.0292 2.0874 3.1038 1.7432 1.0993 1.4538 1.4366 2.9079 2.6493 1.6945 1.2291 1.2788 1.3198 1.3524 3.2859 1.0971 1.0374 1.5913 1.3199 1.0988 1.5319 1.4067 2.5154 1.7299 6.1141 6.4978 6.1197 6.3762 9.5908 1.0354 1.0580 1.0601 1.0645 1.1047 1.1077 1.1015 1.1077 1.1017 1.0866 1.0896 1.0890 1.0935 1.0914 1.0976 1.0960 1.0921 1.0903 1.0772 0.0009 0.0013 0.0027 0.0046 0.0132 0.0253 0.0235 0.0330 0.0343 0.0277 0.0811 0.0577 0.1077 0.1658 0.1371 0.0673 0.2339 0.1930 0.4549 0.3272 0.4126 0.3196 0.3437 0.4744 0.6043 0.4576 0.4572 0.2808 1.1271 0.2692 0.8252 1.4877 1.7127 0.6428 1.2667 1.4553 1.2703 0.5850 3.0261 1.6571 0.5046 0.4974 0.4700 0.8684 1.2121 1.4379 2.6817 0.6953 1.1150 0.7398 0.7508 2.0614 0.7733 0.7530 3.7314 1.5866 1.8904 1.3844 2.6197 1.0869 1.4420 1.1450 1.8360 2.5808 1.2302 0.9077 0.9707 1.0392 2.7265 2.6311 1.8744 3.0063 1.7127 1.0969 1.4809 1.4679 3.0222 2.7828 1.8273 1.4060 1.4835 1.5359 1.6116 4.0126 1.3864 1.3152 2.0532 1.7081 1.4548 2.0522 1.9028 3.4502 2.4164 9.4716 10.1089 9.5645 10.1537 15.6672 5.6292 5.8399 5.8567 5.9194 6.2461 6.3163 6.2813 6.3543 6.3746 6.4367 6.4912 6.5129 6.5529 6.5540 6.6072 6.6116 6.6884 6.6880 8.1823 1.3460 0.1236 4.4824 0.5185 7.0795 4.9567 0.2259 0.1293 2.1110 5.6889 1.9040 7.6919 0.6959 8.7406 15.9030 9.5377 7.7112 1.2670 7.5553 10.5193 2.5655 0.0150 0.4015 15.9779 6.4622 18.2620 39.9933 54.9922 10.3754 191.6377 10.1305 6.0000 1.6789 50.4383 11.4507 37.2478 20.2743 137.8989 43.3034 12.6648 2.3315 0.3162 2.6340 150.0588 17.4609 86.7859 10.2359 13.5198 12.9523 0.6426 0.4805 36.4836 0.0627 0.1777 2.9975 10.8175 78.1121 23.7495 180.7145 23.6291 98.6638 71.7422 111.7946 65.2269 9.4821 14.6943 58.4883 78.6153 554.3274 142.6459 419.4310 545.7906 30.1392 1.3448 14.5967 3.2670 28.1888 28.6630 13.2318 0.1005 12.8429 9.0149 22.8234 2.0959 33.4059 14.0508 2.0846 2.9626 43.5413 111.4451 250.6625 389.7674 419.2563 46.3969 43.1849 43.7876 23.5576 926.1110 21.8499 34.8282 28.1259 68.7600 1.2876 25.3543 37.8034 77.6062 17.0194 1.1943 9.8715 9.4447 24.3680 4.6653 12.5724 2.5085 3.1180 0.7167 115.2382 0.03 -0.02 0.06 -0.01 0.08 -0.19 -0.03 -0.01 -0.07 0.08 0.03 0.01 -0.04 -0.01 0.06 -0.02 -0.01 0.12 -0.01 -0.01 0.14 0.01 -0.00 -0.00 -0.01 0.04 -0.13 -0.05 -0.01 -0.03 0.07 0.02 -0.04 -0.06 0.02 -0.09 0.05 0.04 -0.10 -0.01 0.03 -0.04 0.01 0.00 0.00 -0.00 0.01 0.05 -0.01 0.01 0.01 0.01 0.00 -0.13 0.00 -0.03 0.19 -0.01 -0.03 0.15 -0.00 -0.05 0.24 0.00 -0.09 -0.19 -0.08 -0.01 0.10 -0.01 -0.01 0.17 -0.06 -0.01 0.20 0.06 -0.01 0.16 -0.09 -0.03 -0.00 0.11 0.02 -0.02 -0.11 0.02 -0.11 0.09 0.06 -0.13 -0.10 -0.03 0.05 0.00 0.02 0.01 -0.01 0.03 -0.06 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282.1861999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1411,-1.6741,.7724;2.2069,-1.939,-.6946;-1.4462,2.1212,-.2677;-2.4543,1.4999,1.6739;-3.4379,1.1258,-.3681;-4.2208,-1.2336,-.0721;-4.5082,.2523,.0984;-1.8375,-1.6755,.3308;.8597,-1.8088,-.3347;-1.4263,-1.3868,-.9728;-.887,-2.0215,1.2998;-.0705,-1.4533,-1.2992;.4598,-2.0909,.9688;3.0754,-.8955,-.4061;-2.4492,1.5618,.447;4.4261,-1.1351,-.6671;2.653,.3331,.0984;-.3643,2.7345,.4911;5.3591,-.1329,-.4171;3.601,1.3278,.3457;4.9531,1.1037,.0926;.6122,3.3049,-.5114;-4.0363,-1.4923,-1.1165;-5.0928,-1.7969,.2648;-5.4174,.4863,-.4604;-4.6956,.4736,1.1484;-2.1336,-1.1039,-1.7388;-1.2204,-2.2391,2.3074;.2608,-1.2269,-2.3056;1.2002,-2.3585,1.7131;-3.2174,1.1015,-1.3552;4.7269,-2.0989,-1.061;1.6048,.5134,.2918;.0945,1.9715,1.1223;-.787,3.5114,1.1313;6.4075,-.3205,-.6203;3.2694,2.2836,.7348;5.6826,1.8811,.2869;1.4432,3.7734,.0213;1.0169,2.5204,-1.1542;.131,4.0626,-1.1348; Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C17H19NO4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.1861999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1411,-1.6741,.7724;2.2069,-1.939,-.6946;-1.4462,2.1212,-.2677;-2.4543,1.4999,1.6739;-3.4379,1.1258,-.3681;-4.2208,-1.2336,-.0721;-4.5082,.2523,.0984;-1.8375,-1.6755,.3308;.8597,-1.8088,-.3347;-1.4263,-1.3868,-.9728;-.887,-2.0215,1.2998;-.0705,-1.4533,-1.2992;.4598,-2.0909,.9688;3.0754,-.8955,-.4061;-2.4492,1.5618,.447;4.4261,-1.1351,-.6671;2.653,.3331,.0984;-.3643,2.7345,.4911;5.3591,-.1329,-.4171;3.601,1.3278,.3457;4.9531,1.1037,.0926;.6122,3.3049,-.5114;-4.0363,-1.4923,-1.1165;-5.0928,-1.7969,.2648;-5.4174,.4863,-.4604;-4.6956,.4736,1.1484;-2.1336,-1.1039,-1.7388;-1.2205,-2.2391,2.3074;.2608,-1.2269,-2.3056;1.2002,-2.3585,1.7131;-3.2174,1.1015,-1.3552;4.7269,-2.0989,-1.061;1.6048,.5134,.2918;.0945,1.9715,1.1223;-.787,3.5114,1.1313;6.4075,-.3205,-.6203;3.2694,2.2836,.7348;5.6826,1.8811,.2869;1.4432,3.7734,.0213;1.0169,2.5204,-1.1542;.131,4.0626,-1.1348; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Fenoxycarb CONF14 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 620 A 598 A 598 944 620 80 80 1811.3456806056 41 41 41 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 -0.0441661485 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.551864 0.000000 4.284714 5.478331 0.000000 3.370228 6.257996 2.274215 0.000000 3.037761 6.431373 2.228870 2.297158 0.000000 1.439815 6.496176 4.357939 3.693376 2.503443 0.000000 2.456462 7.107921 3.605934 2.873522 1.458113 1.522997 0.000000 1.376434 4.180598 3.863395 3.502483 3.300999 2.457233 3.301976 0.000000 4.153341 1.400490 4.557011 5.095529 5.204036 5.119723 5.766270 2.781228 0.000000 2.463517 3.685428 3.578192 4.049035 3.274896 2.940067 3.651286 1.397030 2.410659 0.000000 2.340897 3.681958 4.464490 3.872537 4.381112 3.690172 4.441462 1.400794 2.401637 2.420488 0.000000 3.710711 2.405756 3.966566 4.821156 4.342594 4.333547 4.955376 2.414230 1.386364 1.396184 2.782957 0.000000 3.630273 2.417089 4.785749 4.677935 5.227445 4.871020 5.561406 2.420153 1.392312 2.797006 1.388643 2.414908 0.000000 6.375004 1.388056 5.437312 6.375132 6.819841 7.311739 7.686571 5.028716 2.397670 4.563831 4.458615 3.317481 3.187629 0.000000 3.324958 5.936183 1.352746 1.228448 1.353447 3.349934 2.464849 3.296592 4.787587 3.428740 4.000974 4.218850 4.698618 6.106404 0.000000 7.721786 2.360572 6.726571 7.730711 8.188016 8.667976 9.073752 6.365565 3.644712 5.865852 5.734475 4.551963 4.395633 1.396391 7.468956 0.000000 6.168824 2.447559 4.487095 5.470624 6.159884 7.052140 7.161604 4.924660 2.826869 4.554799 4.418044 3.544263 3.382814 1.393719 5.259631 2.426061 0.000000 5.217777 5.464246 1.456813 2.700267 3.573941 5.561985 4.846378 4.652245 4.777153 4.500618 4.852472 4.563869 4.918482 5.080646 2.392547 6.265997 3.876119 0.000000 8.720302 3.643596 7.170391 8.251507 8.886683 9.649118 9.888235 7.397921 4.802092 6.922645 6.747493 5.657014 5.455058 2.407637 8.036710 1.391878 2.793926 6.465537 0.000000 7.392507 3.701063 5.145822 6.201646 7.077846 8.241121 8.183923 6.212603 4.220869 5.863552 5.680692 4.890791 4.684306 2.405040 6.055617 2.787881 1.396158 4.209891 2.409614 0.000000 8.584528 4.173696 6.489632 7.584640 8.403618 9.468407 9.499499 7.341114 5.041935 6.930696 6.732833 5.806172 5.582366 2.787645 7.424953 2.422197 2.425776 5.576044 1.397782 1.393695 0.000000 6.365980 5.484039 2.386940 4.175771 4.601348 6.644482 5.992389 5.613724 5.122704 5.136164 5.822241 4.871032 5.597194 4.870455 3.650974 5.855187 3.656183 1.511251 5.861694 3.684578 4.904363 0.000000 2.098227 6.273278 4.526199 4.386599 2.787933 1.091717 2.177697 2.638737 4.968088 2.616012 4.004588 3.970186 4.992155 7.171979 3.780296 8.481850 7.039454 5.825240 9.518918 8.271550 9.434485 6.707273 0.000000 2.020387 7.363833 5.378944 4.451521 3.417795 1.091410 2.137444 3.258294 5.982642 3.891412 4.337118 5.271463 5.604799 8.245197 4.278118 9.587340 8.035036 6.553130 10.605491 9.238642 10.457690 7.692730 1.765564 0.000000 3.371769 8.004182 4.298950 3.789793 2.082327 2.130898 1.092569 4.256221 6.684744 4.438469 5.469211 5.749422 6.574697 8.604728 3.284824 9.978359 8.091169 5.611942 10.794384 9.093395 10.403582 6.656108 2.500624 2.417498 0.000000 2.677772 7.540699 3.908858 2.520507 2.075369 2.151668 1.089388 3.668276 6.186337 4.318470 4.555660 5.576409 5.760865 8.042435 2.592768 9.438801 7.424575 4.929956 10.193939 8.379035 9.726750 6.240578 3.070780 2.468532 1.763374 0.000000 2.765220 4.541680 3.610752 4.304486 2.924261 2.674196 3.294409 2.167337 3.380538 1.080226 3.410150 2.138136 3.876955 5.380815 3.461628 6.646734 5.324552 4.778623 7.670028 6.568322 7.645111 5.336914 2.039199 3.640310 3.866108 4.169971 0.000000 2.522769 4.566060 5.068917 3.987926 4.837081 3.959223 4.679318 2.146065 3.390104 3.395418 1.083395 3.866260 2.153398 5.255771 4.406527 6.476924 5.147736 5.363581 7.426269 6.310072 7.361518 6.483792 4.495559 4.400358 5.718668 4.558361 4.300491 0.000000 4.609425 2.624786 4.275087 5.535629 4.792593 5.007305 5.541651 3.399117 2.140524 2.155937 3.866245 1.083367 3.392304 3.411800 4.764206 4.476992 3.733024 4.889211 5.545829 4.971198 5.762032 4.886678 4.466385 5.965952 6.211424 6.275981 2.463566 4.949577 0.000000 4.494505 2.643187 5.567250 5.314532 6.163061 5.817244 6.481483 3.406614 2.147426 3.880369 2.154292 3.392380 1.083424 3.185545 5.503646 4.191469 3.458648 5.466158 5.175623 4.606710 5.356904 6.112889 6.014822 6.481947 7.523995 6.565123 4.960210 2.495444 4.279351 0.000000 3.498112 6.253353 2.315155 3.149064 1.011761 2.847102 2.121357 3.529677 5.112219 3.089666 4.715261 4.053864 5.395837 6.670044 2.012463 7.993778 6.096333 3.770407 8.715554 7.031039 8.297822 4.498142 2.730451 3.813443 2.453397 2.974521 2.487099 5.344404 4.292174 6.395489 0.000000 8.089907 2.551497 7.519592 8.485261 8.805746 9.043648 9.599896 6.723570 3.945446 6.194874 6.090565 4.846422 4.725228 2.145733 8.195779 1.083721 3.399963 7.189534 2.163204 3.871455 3.411522 6.814131 8.784252 9.913369 10.485725 10.014115 6.965244 6.836392 4.717553 4.494428 8.569778 0.000000 5.247813 2.711023 3.493761 4.399982 5.122390 6.092794 6.121606 4.079412 2.517945 3.794389 3.694713 3.034064 2.924320 2.152822 4.190292 3.405404 1.080986 2.974924 3.874899 2.156615 3.405757 3.069634 6.150400 7.084917 7.062443 6.358538 4.551226 4.429537 3.403102 3.229755 5.129573 4.289626 0.000000 4.886960 4.801646 2.080461 2.650143 3.926140 5.506539 5.018900 4.202362 4.123029 4.240408 4.115738 4.197720 4.081724 4.409276 2.663616 5.622811 3.205997 1.091348 5.874858 3.648680 5.041716 2.171375 5.837315 6.468780 5.923912 5.018999 4.754832 4.567573 4.691309 4.507829 4.226649 6.541671 2.257661 0.000000 5.706164 6.481119 2.079550 2.668448 3.868689 5.979534 5.053339 5.352418 5.758978 5.369244 5.536413 5.574030 5.741715 6.058309 2.651902 7.211199 4.796043 1.091940 7.311162 4.963882 6.310674 2.167736 6.375581 6.889801 5.755506 4.950388 5.599256 5.885519 5.946608 6.224423 4.230573 8.166051 3.926072 1.774400 0.000000 9.744111 4.502288 8.231994 9.333192 9.954211 10.681549 10.954291 8.409504 5.751066 7.913911 7.732421 6.611218 6.405837 3.388073 9.117226 2.142789 3.878167 7.511614 1.084261 3.395031 2.156810 6.836642 10.520992 11.628432 11.853490 11.271137 8.649512 8.392745 6.437703 6.059186 9.757130 2.486258 4.959133 6.938548 8.337407 0.000000 7.533843 4.582834 4.823659 5.852931 6.895224 8.314133 8.063604 6.474333 4.868034 6.199760 6.010700 5.408882 5.204275 3.383110 5.771192 3.871745 2.142232 3.669628 3.395994 1.083911 2.153881 3.107482 8.429528 9.316518 8.950944 8.178561 6.839941 6.563987 5.533442 5.175603 6.916967 4.955256 2.469966 3.213606 4.256674 4.297067 0.000000 9.525386 5.257149 7.154333 8.263076 9.175110 10.387890 10.321859 8.318803 6.104280 7.924829 7.708196 6.836080 6.596933 3.871293 8.139700 3.403852 3.407423 6.110202 2.157864 2.154702 1.083649 5.326627 10.382957 11.385867 11.212258 10.508634 8.608466 8.289175 6.765879 6.332423 9.083796 4.309342 4.301080 5.650899 6.725092 2.489048 2.487200 0.000000 7.159267 5.807484 3.340922 4.805280 5.566555 7.560421 6.915437 6.367765 5.623857 5.987454 6.375364 5.599375 6.021182 4.964346 4.497094 5.784836 3.647552 2.137086 5.548391 3.277505 4.410338 1.092590 7.684178 8.591104 7.622692 7.060094 6.299074 6.962110 5.640485 6.365585 5.545755 6.814423 3.275182 2.505587 2.504964 6.466425 2.462408 4.650098 0.000000 6.212426 4.638256 2.647986 4.592228 4.733687 6.534285 6.102419 5.287478 4.408873 4.611730 5.502340 4.122320 5.106994 4.057754 3.936604 5.022216 3.004968 2.158777 5.141761 3.217069 4.365210 1.091945 6.452693 7.614516 6.783749 6.490336 4.837570 6.296084 3.992442 5.661983 4.470254 5.925364 2.542528 2.516853 3.075680 6.116690 2.949241 4.924867 1.770138 0.000000 6.874118 6.365705 2.647321 4.597808 4.685036 6.936657 6.128702 6.240822 5.970300 5.669838 6.631735 5.522017 6.511432 5.812331 3.926042 6.758905 4.667980 2.157006 6.741652 4.659604 5.789124 1.092872 6.944284 7.973743 6.635479 6.433547 5.673191 7.306572 5.419073 7.105188 4.475326 7.687058 4.099276 3.077089 2.506348 7.672683 4.063219 6.131919 1.772588 1.778649 0.000000 C17H19NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.1861999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1669,-1.6487,.6051;2.2695,-1.9474,-.4811;-1.4157,2.1061,-.4873;-2.5523,1.5665,1.4071;-3.3931,1.0954,-.6781;-4.1877,-1.2529,-.33;-4.4902,.2374,-.2467;-1.8361,-1.6621,.2537;.9006,-1.8092,-.2199;-1.3378,-1.4297,-1.0306;-.9531,-1.9588,1.2999;.0374,-1.5028,-1.2606;.4134,-2.035,1.0647;3.1134,-.8869,-.1814;-2.4636,1.5734,.1819;4.4794,-1.13,-.3388;2.654,.3606,.2372;-.3899,2.7592,.3149;5.3903,-.112,-.0713;3.5801,1.3709,.5034;4.9469,1.1437,.3533;.6512,3.2899,-.6435;-3.9315,-1.557,-1.3467;-5.079,-1.8057,-.0282;-5.3599,.4408,-.876;-4.7496,.5044,.7772;-1.9918,-1.1856,-1.8549;-1.3539,-2.1329,2.2912;.4359,-1.3198,-2.2512;1.1021,-2.2645,1.869;-3.1057,1.0283,-1.6459;4.8091,-2.1086,-.6674;1.5945,.5431,.3504;.0269,2.028,1.0097;-.8575,3.5615,.8892;6.4506,-.3023,-.194;3.2199,2.3412,.8255;5.6592,1.9333,.5615;1.4425,3.7867,-.0772;1.101,2.4798,-1.2212;.2115,4.016,-1.3318; 0.4869802 0.1815215 0.1446553 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= 598 RedAO= T EigKep= 1.21D-06 NBF= 598 NBsUse= 597 1.00D-06 EigRej= 8.40D-07 NBFU= 597 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= 618 618 618 618 618 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1015.24792485119 -1015.24792485 1 1.011005244342e+03 -5.991784568074e+03 2.154217840991e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414796934 LenY= 1414411914 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. PT384.600S 2024-09-17T09:02:49.000 -19.16716 -19.16676 -19.15815 -19.10849 -14.34276 -10.32893 -10.24263 -10.24224 -10.23238 -10.22551 -10.22307 -10.20830 -10.18219 -10.18214 -10.17977 -10.17864 -10.17826 -10.17816 -10.17496 -10.17471 -10.17088 -10.15753 -1.11389 -1.08048 -1.06801 -1.02212 -0.93753 -0.86952 -0.85555 -0.78836 -0.77002 -0.76151 -0.75484 -0.75000 -0.72333 -0.67100 -0.63539 -0.63205 -0.61624 -0.61128 -0.58839 -0.58247 -0.56099 -0.55211 -0.53283 -0.51105 -0.50321 -0.49858 -0.49073 -0.47934 -0.47235 -0.46184 -0.45324 -0.44577 -0.43744 -0.43319 -0.42935 -0.42355 -0.42236 -0.41266 -0.40335 -0.39658 -0.38893 -0.38725 -0.38414 -0.37054 -0.36614 -0.36283 -0.35819 -0.34892 -0.33980 -0.33244 -0.32652 -0.31108 -0.29962 -0.27379 -0.26734 -0.26153 -0.23714 -0.22606 -0.02959 -0.01424 -0.01007 -0.00561 0.00443 0.01373 0.01866 0.02170 0.02661 0.02772 0.03382 0.03717 0.03962 0.04372 0.04569 0.04956 0.05659 0.06137 0.06406 0.06828 0.06980 0.07391 0.07582 0.08323 0.08745 0.09058 0.09219 0.09266 0.10350 0.10775 0.10881 0.11222 0.11729 0.12032 0.12216 0.12627 0.12890 0.13038 0.13345 0.13805 0.14336 0.14429 0.14688 0.15015 0.15325 0.15470 0.15717 0.15985 0.16440 0.16665 0.17274 0.17651 0.17719 0.18368 0.18644 0.18709 0.19032 0.19305 0.19688 0.19769 0.19944 0.20069 0.20564 0.20682 0.20797 0.21083 0.21623 0.21876 0.22061 0.22290 0.22496 0.22664 0.22761 0.22892 0.23313 0.23918 0.24023 0.24295 0.24373 0.24717 0.24928 0.25297 0.25592 0.26000 0.26163 0.26640 0.26871 0.27436 0.27651 0.27795 0.28216 0.28370 0.28515 0.29024 0.29270 0.29627 0.30091 0.30511 0.30667 0.30815 0.31339 0.31437 0.32486 0.32749 0.33121 0.33364 0.33546 0.33907 0.34523 0.34868 0.35036 0.35794 0.36043 0.36417 0.36647 0.36771 0.37826 0.38082 0.38618 0.39032 0.39453 0.40315 0.40755 0.41010 0.41457 0.43205 0.43686 0.44145 0.44315 0.45760 0.46822 0.48175 0.49097 0.49852 0.50958 0.51874 0.52265 0.53109 0.53698 0.53872 0.54442 0.55497 0.55600 0.56027 0.56458 0.56874 0.57321 0.57778 0.58143 0.59164 0.59486 0.60354 0.60832 0.61462 0.62398 0.62504 0.62954 0.63534 0.63870 0.64305 0.64637 0.65678 0.65933 0.66712 0.67133 0.67980 0.68387 0.68750 0.69136 0.69735 0.70514 0.70782 0.71057 0.71192 0.71572 0.71933 0.72620 0.73071 0.73809 0.74120 0.74263 0.74836 0.75116 0.75513 0.75801 0.77008 0.77150 0.77797 0.79332 0.79574 0.79762 0.80845 0.81258 0.82544 0.83199 0.83875 0.84981 0.85279 0.86522 0.86991 0.87653 0.88146 0.88511 0.90124 0.90687 0.91313 0.92304 0.93541 0.94844 0.95346 0.96484 0.96783 0.98015 0.99186 0.99992 1.00798 1.01236 1.01940 1.03123 1.03368 1.04225 1.05280 1.05535 1.05949 1.06775 1.08046 1.08602 1.08734 1.09631 1.10710 1.11391 1.12573 1.13650 1.14280 1.15629 1.16211 1.16882 1.17639 1.18511 1.19828 1.20134 1.21515 1.23502 1.24575 1.27488 1.27728 1.29159 1.30055 1.31303 1.32646 1.32839 1.33593 1.35127 1.35421 1.37741 1.39657 1.41038 1.41674 1.45018 1.46842 1.48165 1.48572 1.50612 1.51416 1.51932 1.52070 1.53090 1.54145 1.55395 1.56090 1.57092 1.57533 1.57601 1.58269 1.58545 1.59303 1.59616 1.59911 1.61005 1.61114 1.62560 1.63497 1.63790 1.64239 1.64357 1.65415 1.66006 1.67149 1.67898 1.68314 1.68558 1.69297 1.70033 1.72009 1.72605 1.72651 1.74431 1.75092 1.75704 1.76414 1.76598 1.77366 1.78506 1.78756 1.79596 1.79935 1.81075 1.82515 1.83105 1.83906 1.84734 1.87565 1.88438 1.90722 1.91145 1.92304 1.92400 1.92661 1.93255 1.94063 1.95042 1.95670 1.96437 1.96849 1.97600 1.97881 1.98346 1.99440 2.00904 2.01511 2.02321 2.03275 2.03709 2.06341 2.07589 2.08360 2.08820 2.09512 2.11214 2.11682 2.12322 2.13067 2.13517 2.14665 2.16976 2.19812 2.20618 2.21941 2.24074 2.25467 2.27985 2.28746 2.29118 2.32646 2.33243 2.34205 2.35089 2.36888 2.39165 2.40080 2.41189 2.42534 2.42819 2.44230 2.45994 2.49515 2.50015 2.50624 2.51130 2.53101 2.54186 2.56204 2.59667 2.61366 2.62691 2.63481 2.63882 2.64227 2.64754 2.65425 2.66312 2.67118 2.67947 2.68335 2.69268 2.70152 2.70916 2.72368 2.72583 2.73986 2.74403 2.74867 2.75484 2.76818 2.77657 2.78155 2.78559 2.79487 2.79962 2.80777 2.81804 2.82601 2.83049 2.83825 2.84695 2.85272 2.86454 2.87385 2.87877 2.89021 2.90347 2.91359 2.92168 2.93746 2.95134 2.95762 2.96459 2.96912 2.98857 2.99743 3.02972 3.03625 3.06457 3.07598 3.08759 3.09495 3.10461 3.12172 3.12557 3.15228 3.16142 3.18955 3.19593 3.20619 3.23386 3.27217 3.29680 3.30672 3.32979 3.33349 3.35134 3.36349 3.37959 3.40006 3.40946 3.41255 3.47690 3.52132 3.52394 3.53536 3.60336 3.62093 3.62926 3.65552 3.67314 3.69602 3.75150 3.82227 3.82756 3.83969 3.84657 3.85300 3.88450 3.98830 4.00341 4.01172 4.03606 4.06871 4.07597 4.12368 4.13019 4.14770 4.16207 4.17258 4.17738 4.22533 4.25060 4.27111 4.27871 4.82051 4.85062 4.85209 4.92925 5.06591 5.10588 5.12325 5.15118 5.24413 5.39265 5.41595 5.44286 5.70627 5.77956 5.88802 5.89246 23.61929 23.63678 23.84301 23.87080 23.88590 23.91085 23.93902 23.94478 23.96946 23.98135 23.99653 24.05879 24.07657 24.09994 24.10657 24.19129 24.19665 35.61107 49.92580 49.95935 49.99442 50.03589 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.154050 -0.075329 -0.092221 -0.457453 -0.242498 -0.117982 -0.181548 -0.005409 -0.382095 0.045912 -0.577518 -0.025543 0.201198 -0.607520 0.118827 -0.369530 0.959839 -0.100233 -0.269918 -0.403386 -0.225539 -0.557853 0.196351 0.192732 0.187851 0.193571 0.175061 0.168658 0.171095 0.171113 0.309317 0.161998 0.219020 0.176790 0.187715 0.168094 0.172088 0.161787 0.175739 0.170466 0.160400 -0.00000 -1.9956 1.4362 -4.6653 5.2735 -107.4779 -131.3436 -130.8806 11.1153 19.7314 -1.6349 15.7562 -8.1096 -7.6466 11.1153 19.7314 -1.6349 -96.0368 58.6327 -20.6757 11.2800 -13.8099 -60.4439 -23.1003 -14.3487 6.4442 9.9270 -5881.4017 -2425.4226 -567.4044 92.8002 163.4290 23.5934 5.1201 44.8058 -32.8302 -1568.8355 -1337.4535 -510.6655 32.8382 42.7079 9.6377 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES02 ALCAMI 2024-09-17T00:00:00.000 0 Wavefunction Fenoxycarb CONF14water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1015.2479249 RMSD=3.971e-09 Dipole=-0.9048985,0.6494896,-1.7504073 Quadrupole=13.7223526,-5.9622097,-7.7601429,7.4392601,13.6883815,-1.7809698 PG=C01 [X(C17H19N1O4)] 0 -3.1411065877 -1.6740782956 0.7724303324 0 2.2068558114 -1.939023091 -0.6946387776 0 -1.4461530992 2.1211918211 -0.2676818112 0 -2.4543064243 1.4998980428 1.673883633 0 -3.4378687258 1.1257759086 -0.3680690335 0 -4.2208283122 -1.2335898264 -0.0721038701 0 -4.5081831315 0.2523051346 0.0983741404 0 -1.8374601578 -1.6754609209 0.3307590424 0 0.859698733 -1.8088091766 -0.3346591856 0 -1.4263271354 -1.3867768111 -0.9728220043 0 -0.8870147989 -2.0214987572 1.2998487906 0 -0.0704670492 -1.4533044694 -1.2992380057 0 0.4598058876 -2.0909094032 0.9688120617 0 3.0754492343 -0.8954809326 -0.4060837845 0 -2.4492478463 1.5617790921 0.4470060836 0 4.4261423545 -1.1350905434 -0.6670892136 0 2.6529652625 0.3331134641 0.0984115989 0 -0.364261592 2.734456133 0.4910821972 0 5.3590921804 -0.132875361 -0.4171009056 0 3.6009975156 1.3277698932 0.3456963406 0 4.9530831115 1.1037052693 0.092623693 0 0.6122477837 3.304862053 -0.5113881291 0 -4.0362559084 -1.4922941053 -1.1165422824 0 -5.092822666 -1.7968817921 0.264800941 0 -5.4174304584 0.4863250954 -0.4603840522 0 -4.695639871 0.4735944043 1.1484494056 0 -2.1335523908 -1.1038531057 -1.7387686514 0 -1.2204498903 -2.2390533792 2.3074373752 0 0.2607626052 -1.2269112028 -2.305576102 0 1.2002425177 -2.3584674282 1.7131059733 0 -3.2174467734 1.1015341975 -1.3552297077 0 4.7268522175 -2.0988743502 -1.0609743963 0 1.604795815 0.5133634476 0.291753265 0 0.0945410244 1.9715382659 1.1223485649 0 -0.7869942723 3.5114445826 1.1313310523 0 6.4074899665 -0.3204617133 -0.6203113853 0 3.2693959479 2.2835517123 0.7347785536 0 5.6826101197 1.8810976306 0.2869060715 0 1.4432468285 3.773355551 0.021253075 0 1.0168941771 2.5203743455 -1.1541822961 0 0.1310040865 4.0625853277 -1.1347891442 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C17H19NO4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 0 0 0 0 0 0 0 0 0 0 0 282.1861999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1411,-1.6741,.7724;2.2069,-1.939,-.6946;-1.4462,2.1212,-.2677;-2.4543,1.4999,1.6739;-3.4379,1.1258,-.3681;-4.2208,-1.2336,-.0721;-4.5082,.2523,.0984;-1.8375,-1.6755,.3308;.8597,-1.8088,-.3347;-1.4263,-1.3868,-.9728;-.887,-2.0215,1.2998;-.0705,-1.4533,-1.2992;.4598,-2.0909,.9688;3.0754,-.8955,-.4061;-2.4492,1.5618,.447;4.4261,-1.1351,-.6671;2.653,.3331,.0984;-.3643,2.7345,.4911;5.3591,-.1329,-.4171;3.601,1.3278,.3457;4.9531,1.1037,.0926;.6122,3.3049,-.5114;-4.0363,-1.4923,-1.1165;-5.0928,-1.7969,.2648;-5.4174,.4863,-.4604;-4.6956,.4736,1.1484;-2.1336,-1.1039,-1.7388;-1.2205,-2.2391,2.3074;.2608,-1.2269,-2.3056;1.2002,-2.3585,1.7131;-3.2174,1.1015,-1.3552;4.7269,-2.0989,-1.061;1.6048,.5134,.2918;.0945,1.9715,1.1223;-.787,3.5114,1.1313;6.4075,-.3205,-.6203;3.2694,2.2836,.7348;5.6826,1.8811,.2869;1.4432,3.7734,.0213;1.0169,2.5204,-1.1542;.131,4.0626,-1.1348; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 Fenoxycarb CONF14 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 620 A 598 A 598 944 620 80 80 1811.3456806056 41 41 41 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 -0.0441661485 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.551864 0.000000 4.284714 5.478331 0.000000 3.370228 6.257996 2.274215 0.000000 3.037761 6.431373 2.228870 2.297158 0.000000 1.439815 6.496176 4.357939 3.693376 2.503443 0.000000 2.456462 7.107921 3.605934 2.873522 1.458113 1.522997 0.000000 1.376434 4.180598 3.863395 3.502483 3.300999 2.457233 3.301976 0.000000 4.153341 1.400490 4.557011 5.095529 5.204036 5.119723 5.766270 2.781228 0.000000 2.463517 3.685428 3.578192 4.049035 3.274896 2.940067 3.651286 1.397030 2.410659 0.000000 2.340897 3.681958 4.464490 3.872537 4.381112 3.690172 4.441462 1.400794 2.401637 2.420488 0.000000 3.710711 2.405756 3.966566 4.821156 4.342594 4.333547 4.955376 2.414230 1.386364 1.396184 2.782957 0.000000 3.630273 2.417089 4.785749 4.677935 5.227445 4.871020 5.561406 2.420153 1.392312 2.797006 1.388643 2.414908 0.000000 6.375004 1.388056 5.437312 6.375132 6.819841 7.311739 7.686571 5.028716 2.397670 4.563831 4.458615 3.317481 3.187629 0.000000 3.324958 5.936183 1.352746 1.228448 1.353447 3.349934 2.464849 3.296592 4.787587 3.428740 4.000974 4.218850 4.698618 6.106404 0.000000 7.721786 2.360572 6.726571 7.730711 8.188016 8.667976 9.073752 6.365565 3.644712 5.865852 5.734475 4.551963 4.395633 1.396391 7.468956 0.000000 6.168824 2.447559 4.487095 5.470624 6.159884 7.052140 7.161604 4.924660 2.826869 4.554799 4.418044 3.544263 3.382814 1.393719 5.259631 2.426061 0.000000 5.217777 5.464246 1.456813 2.700267 3.573941 5.561985 4.846378 4.652245 4.777153 4.500618 4.852472 4.563869 4.918482 5.080646 2.392547 6.265997 3.876119 0.000000 8.720302 3.643596 7.170391 8.251507 8.886683 9.649118 9.888235 7.397921 4.802092 6.922645 6.747493 5.657014 5.455058 2.407637 8.036710 1.391878 2.793926 6.465537 0.000000 7.392507 3.701063 5.145822 6.201646 7.077846 8.241121 8.183923 6.212603 4.220869 5.863552 5.680692 4.890791 4.684306 2.405040 6.055617 2.787881 1.396158 4.209891 2.409614 0.000000 8.584528 4.173696 6.489632 7.584640 8.403618 9.468407 9.499499 7.341114 5.041935 6.930696 6.732833 5.806172 5.582366 2.787645 7.424953 2.422197 2.425776 5.576044 1.397782 1.393695 0.000000 6.365980 5.484039 2.386940 4.175771 4.601348 6.644482 5.992389 5.613724 5.122704 5.136164 5.822241 4.871032 5.597194 4.870455 3.650974 5.855187 3.656183 1.511251 5.861694 3.684578 4.904363 0.000000 2.098227 6.273278 4.526199 4.386599 2.787933 1.091717 2.177697 2.638737 4.968088 2.616012 4.004588 3.970186 4.992155 7.171979 3.780296 8.481850 7.039454 5.825240 9.518918 8.271550 9.434485 6.707273 0.000000 2.020387 7.363833 5.378944 4.451521 3.417795 1.091410 2.137444 3.258294 5.982642 3.891412 4.337118 5.271463 5.604799 8.245197 4.278118 9.587340 8.035036 6.553130 10.605491 9.238642 10.457690 7.692730 1.765564 0.000000 3.371769 8.004182 4.298950 3.789793 2.082327 2.130898 1.092569 4.256221 6.684744 4.438469 5.469211 5.749422 6.574697 8.604728 3.284824 9.978359 8.091169 5.611942 10.794384 9.093395 10.403582 6.656108 2.500624 2.417498 0.000000 2.677772 7.540699 3.908858 2.520507 2.075369 2.151668 1.089388 3.668276 6.186337 4.318470 4.555660 5.576409 5.760865 8.042435 2.592768 9.438801 7.424575 4.929956 10.193939 8.379035 9.726750 6.240578 3.070780 2.468532 1.763374 0.000000 2.765220 4.541680 3.610752 4.304486 2.924261 2.674196 3.294409 2.167337 3.380538 1.080226 3.410150 2.138136 3.876955 5.380815 3.461628 6.646734 5.324552 4.778623 7.670028 6.568322 7.645111 5.336914 2.039199 3.640310 3.866108 4.169971 0.000000 2.522769 4.566060 5.068917 3.987926 4.837081 3.959223 4.679318 2.146065 3.390104 3.395418 1.083395 3.866260 2.153398 5.255771 4.406527 6.476924 5.147736 5.363581 7.426269 6.310072 7.361518 6.483792 4.495559 4.400358 5.718668 4.558361 4.300491 0.000000 4.609425 2.624786 4.275087 5.535629 4.792593 5.007305 5.541651 3.399117 2.140524 2.155937 3.866245 1.083367 3.392304 3.411800 4.764206 4.476992 3.733024 4.889211 5.545829 4.971198 5.762032 4.886678 4.466385 5.965952 6.211424 6.275981 2.463566 4.949577 0.000000 4.494505 2.643187 5.567250 5.314532 6.163061 5.817244 6.481483 3.406614 2.147426 3.880369 2.154292 3.392380 1.083424 3.185545 5.503646 4.191469 3.458648 5.466158 5.175623 4.606710 5.356904 6.112889 6.014822 6.481947 7.523995 6.565123 4.960210 2.495444 4.279351 0.000000 3.498112 6.253353 2.315155 3.149064 1.011761 2.847102 2.121357 3.529677 5.112219 3.089666 4.715261 4.053864 5.395837 6.670044 2.012463 7.993778 6.096333 3.770407 8.715554 7.031039 8.297822 4.498142 2.730451 3.813443 2.453397 2.974521 2.487099 5.344404 4.292174 6.395489 0.000000 8.089907 2.551497 7.519592 8.485261 8.805746 9.043648 9.599896 6.723570 3.945446 6.194874 6.090565 4.846422 4.725228 2.145733 8.195779 1.083721 3.399963 7.189534 2.163204 3.871455 3.411522 6.814131 8.784252 9.913369 10.485725 10.014115 6.965244 6.836392 4.717553 4.494428 8.569778 0.000000 5.247813 2.711023 3.493761 4.399982 5.122390 6.092794 6.121606 4.079412 2.517945 3.794389 3.694713 3.034064 2.924320 2.152822 4.190292 3.405404 1.080986 2.974924 3.874899 2.156615 3.405757 3.069634 6.150400 7.084917 7.062443 6.358538 4.551226 4.429537 3.403102 3.229755 5.129573 4.289626 0.000000 4.886960 4.801646 2.080461 2.650143 3.926140 5.506539 5.018900 4.202362 4.123029 4.240408 4.115738 4.197720 4.081724 4.409276 2.663616 5.622811 3.205997 1.091348 5.874858 3.648680 5.041716 2.171375 5.837315 6.468780 5.923912 5.018999 4.754832 4.567573 4.691309 4.507829 4.226649 6.541671 2.257661 0.000000 5.706164 6.481119 2.079550 2.668448 3.868689 5.979534 5.053339 5.352418 5.758978 5.369244 5.536413 5.574030 5.741715 6.058309 2.651902 7.211199 4.796043 1.091940 7.311162 4.963882 6.310674 2.167736 6.375581 6.889801 5.755506 4.950388 5.599256 5.885519 5.946608 6.224423 4.230573 8.166051 3.926072 1.774400 0.000000 9.744111 4.502288 8.231994 9.333192 9.954211 10.681549 10.954291 8.409504 5.751066 7.913911 7.732421 6.611218 6.405837 3.388073 9.117226 2.142789 3.878167 7.511614 1.084261 3.395031 2.156810 6.836642 10.520992 11.628432 11.853490 11.271137 8.649512 8.392745 6.437703 6.059186 9.757130 2.486258 4.959133 6.938548 8.337407 0.000000 7.533843 4.582834 4.823659 5.852931 6.895224 8.314133 8.063604 6.474333 4.868034 6.199760 6.010700 5.408882 5.204275 3.383110 5.771192 3.871745 2.142232 3.669628 3.395994 1.083911 2.153881 3.107482 8.429528 9.316518 8.950944 8.178561 6.839941 6.563987 5.533442 5.175603 6.916967 4.955256 2.469966 3.213606 4.256674 4.297067 0.000000 9.525386 5.257149 7.154333 8.263076 9.175110 10.387890 10.321859 8.318803 6.104280 7.924829 7.708196 6.836080 6.596933 3.871293 8.139700 3.403852 3.407423 6.110202 2.157864 2.154702 1.083649 5.326627 10.382957 11.385867 11.212258 10.508634 8.608466 8.289175 6.765879 6.332423 9.083796 4.309342 4.301080 5.650899 6.725092 2.489048 2.487200 0.000000 7.159267 5.807484 3.340922 4.805280 5.566555 7.560421 6.915437 6.367765 5.623857 5.987454 6.375364 5.599375 6.021182 4.964346 4.497094 5.784836 3.647552 2.137086 5.548391 3.277505 4.410338 1.092590 7.684178 8.591104 7.622692 7.060094 6.299074 6.962110 5.640485 6.365585 5.545755 6.814423 3.275182 2.505587 2.504964 6.466425 2.462408 4.650098 0.000000 6.212426 4.638256 2.647986 4.592228 4.733687 6.534285 6.102419 5.287478 4.408873 4.611730 5.502340 4.122320 5.106994 4.057754 3.936604 5.022216 3.004968 2.158777 5.141761 3.217069 4.365210 1.091945 6.452693 7.614516 6.783749 6.490336 4.837570 6.296084 3.992442 5.661983 4.470254 5.925364 2.542528 2.516853 3.075680 6.116690 2.949241 4.924867 1.770138 0.000000 6.874118 6.365705 2.647321 4.597808 4.685036 6.936657 6.128702 6.240822 5.970300 5.669838 6.631735 5.522017 6.511432 5.812331 3.926042 6.758905 4.667980 2.157006 6.741652 4.659604 5.789124 1.092872 6.944284 7.973743 6.635479 6.433547 5.673191 7.306572 5.419073 7.105188 4.475326 7.687058 4.099276 3.077089 2.506348 7.672683 4.063219 6.131919 1.772588 1.778649 0.000000 C17H19NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.1861999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1669,-1.6487,.6051;2.2695,-1.9474,-.4811;-1.4157,2.1061,-.4873;-2.5523,1.5665,1.4071;-3.3931,1.0954,-.6781;-4.1877,-1.2529,-.33;-4.4902,.2374,-.2467;-1.8361,-1.6621,.2537;.9006,-1.8092,-.2199;-1.3378,-1.4297,-1.0306;-.9531,-1.9588,1.2999;.0374,-1.5028,-1.2606;.4134,-2.035,1.0647;3.1134,-.8869,-.1814;-2.4636,1.5734,.1819;4.4794,-1.13,-.3388;2.654,.3606,.2372;-.3899,2.7592,.3149;5.3903,-.112,-.0713;3.5801,1.3709,.5034;4.9469,1.1437,.3533;.6512,3.2899,-.6435;-3.9315,-1.557,-1.3467;-5.079,-1.8057,-.0282;-5.3599,.4408,-.876;-4.7496,.5044,.7772;-1.9918,-1.1856,-1.8549;-1.3539,-2.1329,2.2912;.4359,-1.3198,-2.2512;1.1021,-2.2645,1.869;-3.1057,1.0283,-1.6459;4.8091,-2.1086,-.6674;1.5945,.5431,.3504;.0269,2.028,1.0097;-.8575,3.5615,.8892;6.4506,-.3023,-.194;3.2199,2.3412,.8255;5.6592,1.9333,.5615;1.4425,3.7867,-.0772;1.101,2.4798,-1.2212;.2115,4.016,-1.3318; 0.4869802 0.1815215 0.1446553 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= 598 RedAO= T EigKep= 1.21D-06 NBF= 598 NBsUse= 597 1.00D-06 EigRej= 8.40D-07 NBFU= 597 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= 618 618 618 618 618 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1015.24792485120 -1015.24792485 1 1.011005244342e+03 -5.991784568074e+03 2.154217840991e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414796934 LenY= 1414411914 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.6661 265.71 0.0444 0.000 80 81 0.67268 -1015.07644930 2 Singlet-A 4.9165 252.18 0.0486 0.000 78 84 0.15827 79 81 0.64745 80 82 0.15042 3 Singlet-A 5.1291 241.73 0.0159 0.000 79 81 -0.19566 79 82 -0.11440 80 81 -0.11280 80 82 0.64104 4 Singlet-A 5.2852 234.59 0.1255 0.000 79 82 -0.22823 79 83 -0.18495 80 82 -0.12254 80 83 0.59013 80 84 0.14392 5 Singlet-A 5.3022 233.83 0.0424 0.000 78 81 0.10622 78 83 -0.13112 78 84 -0.11731 79 81 0.11179 79 82 0.58014 80 82 0.10196 80 83 0.26753 6 Singlet-A 5.4072 229.29 0.0195 0.000 79 83 0.40697 80 84 0.55459 7 Singlet-A 5.5224 224.51 0.0874 0.000 77 81 0.12604 79 83 0.39526 79 84 -0.36280 80 83 0.15927 80 84 -0.34035 80 85 0.13907 8 Singlet-A 5.6171 220.73 0.0062 0.000 80 85 0.65184 80 86 0.13694 80 87 -0.10913 9 Singlet-A 5.7171 216.87 0.0012 0.000 77 81 0.22613 78 81 -0.41178 79 83 0.24807 79 84 0.41418 80 84 -0.10416 10 Singlet-A 5.8522 211.86 0.0062 0.000 79 85 0.52765 79 86 -0.24816 80 86 0.35648 PT17111S 2024-09-17T09:38:35.000 -19.16716 -19.16676 -19.15815 -19.10849 -14.34276 -10.32893 -10.24263 -10.24224 -10.23238 -10.22551 -10.22307 -10.20830 -10.18219 -10.18214 -10.17977 -10.17864 -10.17826 -10.17816 -10.17496 -10.17471 -10.17088 -10.15753 -1.11389 -1.08048 -1.06801 -1.02212 -0.93753 -0.86952 -0.85555 -0.78836 -0.77002 -0.76151 -0.75484 -0.75000 -0.72333 -0.67100 -0.63539 -0.63205 -0.61624 -0.61128 -0.58839 -0.58247 -0.56099 -0.55211 -0.53283 -0.51105 -0.50321 -0.49858 -0.49073 -0.47934 -0.47235 -0.46184 -0.45324 -0.44577 -0.43744 -0.43319 -0.42935 -0.42355 -0.42236 -0.41266 -0.40335 -0.39658 -0.38893 -0.38725 -0.38414 -0.37054 -0.36614 -0.36283 -0.35819 -0.34892 -0.33980 -0.33244 -0.32652 -0.31108 -0.29962 -0.27379 -0.26734 -0.26153 -0.23714 -0.22606 -0.02959 -0.01424 -0.01007 -0.00561 0.00443 0.01373 0.01866 0.02170 0.02661 0.02772 0.03382 0.03717 0.03962 0.04372 0.04569 0.04956 0.05659 0.06137 0.06406 0.06828 0.06980 0.07391 0.07582 0.08323 0.08745 0.09058 0.09219 0.09266 0.10350 0.10775 0.10881 0.11222 0.11729 0.12032 0.12216 0.12627 0.12890 0.13038 0.13345 0.13805 0.14336 0.14429 0.14688 0.15015 0.15325 0.15470 0.15717 0.15985 0.16440 0.16665 0.17274 0.17651 0.17719 0.18368 0.18644 0.18709 0.19032 0.19305 0.19688 0.19769 0.19944 0.20069 0.20564 0.20682 0.20797 0.21083 0.21623 0.21876 0.22061 0.22290 0.22496 0.22664 0.22761 0.22892 0.23313 0.23918 0.24023 0.24295 0.24373 0.24717 0.24928 0.25297 0.25592 0.26000 0.26163 0.26640 0.26871 0.27436 0.27651 0.27795 0.28216 0.28370 0.28515 0.29024 0.29270 0.29627 0.30091 0.30511 0.30667 0.30815 0.31339 0.31437 0.32486 0.32749 0.33121 0.33364 0.33546 0.33907 0.34523 0.34868 0.35036 0.35794 0.36043 0.36417 0.36647 0.36771 0.37826 0.38082 0.38618 0.39032 0.39453 0.40315 0.40755 0.41010 0.41457 0.43205 0.43686 0.44145 0.44315 0.45760 0.46822 0.48175 0.49097 0.49852 0.50958 0.51874 0.52265 0.53109 0.53698 0.53872 0.54442 0.55497 0.55600 0.56027 0.56458 0.56874 0.57321 0.57778 0.58143 0.59164 0.59486 0.60354 0.60832 0.61462 0.62398 0.62504 0.62954 0.63534 0.63870 0.64305 0.64637 0.65678 0.65933 0.66712 0.67133 0.67980 0.68387 0.68750 0.69136 0.69735 0.70514 0.70782 0.71057 0.71192 0.71572 0.71933 0.72620 0.73071 0.73809 0.74120 0.74263 0.74836 0.75116 0.75513 0.75801 0.77008 0.77150 0.77797 0.79332 0.79574 0.79762 0.80845 0.81258 0.82544 0.83199 0.83875 0.84981 0.85279 0.86522 0.86991 0.87653 0.88146 0.88511 0.90124 0.90687 0.91313 0.92304 0.93541 0.94844 0.95346 0.96484 0.96783 0.98015 0.99186 0.99992 1.00798 1.01236 1.01940 1.03123 1.03368 1.04225 1.05280 1.05535 1.05949 1.06775 1.08046 1.08602 1.08734 1.09631 1.10710 1.11391 1.12573 1.13650 1.14280 1.15629 1.16211 1.16882 1.17639 1.18511 1.19828 1.20134 1.21515 1.23502 1.24575 1.27488 1.27728 1.29159 1.30055 1.31303 1.32646 1.32839 1.33593 1.35127 1.35421 1.37741 1.39657 1.41038 1.41674 1.45018 1.46842 1.48165 1.48572 1.50612 1.51416 1.51932 1.52070 1.53090 1.54145 1.55395 1.56090 1.57092 1.57533 1.57601 1.58269 1.58545 1.59303 1.59616 1.59911 1.61005 1.61114 1.62560 1.63497 1.63790 1.64239 1.64357 1.65415 1.66006 1.67149 1.67898 1.68314 1.68558 1.69297 1.70033 1.72009 1.72605 1.72651 1.74431 1.75092 1.75704 1.76414 1.76598 1.77366 1.78506 1.78756 1.79596 1.79935 1.81075 1.82515 1.83105 1.83906 1.84734 1.87565 1.88438 1.90722 1.91145 1.92304 1.92400 1.92661 1.93255 1.94063 1.95042 1.95670 1.96437 1.96849 1.97600 1.97881 1.98346 1.99440 2.00904 2.01511 2.02321 2.03275 2.03709 2.06341 2.07589 2.08360 2.08820 2.09512 2.11214 2.11682 2.12322 2.13067 2.13517 2.14665 2.16976 2.19812 2.20618 2.21941 2.24074 2.25467 2.27985 2.28746 2.29118 2.32646 2.33243 2.34205 2.35089 2.36888 2.39165 2.40080 2.41189 2.42534 2.42819 2.44230 2.45994 2.49515 2.50015 2.50624 2.51130 2.53101 2.54186 2.56204 2.59667 2.61366 2.62691 2.63481 2.63882 2.64227 2.64754 2.65425 2.66312 2.67118 2.67947 2.68335 2.69268 2.70152 2.70916 2.72368 2.72583 2.73986 2.74403 2.74867 2.75484 2.76818 2.77657 2.78155 2.78559 2.79487 2.79962 2.80777 2.81804 2.82601 2.83049 2.83825 2.84695 2.85272 2.86454 2.87385 2.87877 2.89021 2.90347 2.91359 2.92168 2.93746 2.95134 2.95762 2.96459 2.96912 2.98857 2.99743 3.02972 3.03625 3.06457 3.07598 3.08759 3.09495 3.10461 3.12172 3.12557 3.15228 3.16142 3.18955 3.19593 3.20619 3.23386 3.27217 3.29680 3.30672 3.32979 3.33349 3.35134 3.36349 3.37959 3.40006 3.40946 3.41255 3.47690 3.52132 3.52394 3.53536 3.60336 3.62093 3.62926 3.65552 3.67314 3.69602 3.75150 3.82227 3.82756 3.83969 3.84657 3.85300 3.88450 3.98830 4.00341 4.01172 4.03606 4.06871 4.07597 4.12368 4.13019 4.14770 4.16207 4.17258 4.17738 4.22533 4.25060 4.27111 4.27871 4.82051 4.85062 4.85209 4.92925 5.06591 5.10588 5.12325 5.15118 5.24413 5.39265 5.41595 5.44286 5.70627 5.77956 5.88802 5.89246 23.61929 23.63678 23.84301 23.87080 23.88590 23.91085 23.93902 23.94478 23.96946 23.98135 23.99653 24.05879 24.07657 24.09994 24.10657 24.19129 24.19665 35.61107 49.92580 49.95935 49.99442 50.03589 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.154050 -0.075329 -0.092221 -0.457453 -0.242498 -0.117982 -0.181548 -0.005409 -0.382095 0.045912 -0.577518 -0.025543 0.201198 -0.607520 0.118827 -0.369530 0.959839 -0.100233 -0.269918 -0.403386 -0.225539 -0.557853 0.196351 0.192732 0.187851 0.193571 0.175061 0.168658 0.171095 0.171113 0.309317 0.161998 0.219020 0.176790 0.187715 0.168094 0.172088 0.161787 0.175739 0.170466 0.160400 -0.00000 -1.9956 1.4362 -4.6653 5.2735 -107.4779 -131.3436 -130.8806 11.1153 19.7314 -1.6349 15.7562 -8.1096 -7.6466 11.1153 19.7314 -1.6349 -96.0368 58.6327 -20.6757 11.2800 -13.8099 -60.4439 -23.1003 -14.3487 6.4442 9.9270 -5881.4017 -2425.4226 -567.4044 92.8002 163.4290 23.5934 5.1201 44.8058 -32.8302 -1568.8355 -1337.4535 -510.6655 32.8382 42.7079 9.6377 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES02 ALCAMI 2024-09-17T00:00:00.000 0 Electronicspectrum Fenoxycarb CONF14 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1015.2479249 RMSD=3.977e-09 PG=C01 [X(C17H19N1O4)] 0 -3.1411065877 -1.6740782956 0.7724303324 0 2.2068558114 -1.939023091 -0.6946387776 0 -1.4461530992 2.1211918211 -0.2676818112 0 -2.4543064243 1.4998980428 1.673883633 0 -3.4378687258 1.1257759086 -0.3680690335 0 -4.2208283122 -1.2335898264 -0.0721038701 0 -4.5081831315 0.2523051346 0.0983741404 0 -1.8374601578 -1.6754609209 0.3307590424 0 0.859698733 -1.8088091766 -0.3346591856 0 -1.4263271354 -1.3867768111 -0.9728220043 0 -0.8870147989 -2.0214987572 1.2998487906 0 -0.0704670492 -1.4533044694 -1.2992380057 0 0.4598058876 -2.0909094032 0.9688120617 0 3.0754492343 -0.8954809326 -0.4060837845 0 -2.4492478463 1.5617790921 0.4470060836 0 4.4261423545 -1.1350905434 -0.6670892136 0 2.6529652625 0.3331134641 0.0984115989 0 -0.364261592 2.734456133 0.4910821972 0 5.3590921804 -0.132875361 -0.4171009056 0 3.6009975156 1.3277698932 0.3456963406 0 4.9530831115 1.1037052693 0.092623693 0 0.6122477837 3.304862053 -0.5113881291 0 -4.0362559084 -1.4922941053 -1.1165422824 0 -5.092822666 -1.7968817921 0.264800941 0 -5.4174304584 0.4863250954 -0.4603840522 0 -4.695639871 0.4735944043 1.1484494056 0 -2.1335523908 -1.1038531057 -1.7387686514 0 -1.2204498903 -2.2390533792 2.3074373752 0 0.2607626052 -1.2269112028 -2.305576102 0 1.2002425177 -2.3584674282 1.7131059733 0 -3.2174467734 1.1015341975 -1.3552297077 0 4.7268522175 -2.0988743502 -1.0609743963 0 1.604795815 0.5133634476 0.291753265 0 0.0945410244 1.9715382659 1.1223485649 0 -0.7869942723 3.5114445826 1.1313310523 0 6.4074899665 -0.3204617133 -0.6203113853 0 3.2693959479 2.2835517123 0.7347785536 0 5.6826101197 1.8810976306 0.2869060715 0 1.4432468285 3.773355551 0.021253075 0 1.0168941771 2.5203743455 -1.1541822961 0 0.1310040865 4.0625853277 -1.1347891442 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C17H19NO4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 0 0 0 0 0 0 0 0 0 0 0 282.1861999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1411,-1.6741,.7724;2.2069,-1.939,-.6946;-1.4462,2.1212,-.2677;-2.4543,1.4999,1.6739;-3.4379,1.1258,-.3681;-4.2208,-1.2336,-.0721;-4.5082,.2523,.0984;-1.8375,-1.6755,.3308;.8597,-1.8088,-.3347;-1.4263,-1.3868,-.9728;-.887,-2.0215,1.2998;-.0705,-1.4533,-1.2992;.4598,-2.0909,.9688;3.0754,-.8955,-.4061;-2.4492,1.5618,.447;4.4261,-1.1351,-.6671;2.653,.3331,.0984;-.3643,2.7345,.4911;5.3591,-.1329,-.4171;3.601,1.3278,.3457;4.9531,1.1037,.0926;.6122,3.3049,-.5114;-4.0363,-1.4923,-1.1165;-5.0928,-1.7969,.2648;-5.4174,.4863,-.4604;-4.6956,.4736,1.1484;-2.1336,-1.1039,-1.7388;-1.2205,-2.2391,2.3074;.2608,-1.2269,-2.3056;1.2002,-2.3585,1.7131;-3.2174,1.1015,-1.3552;4.7269,-2.0989,-1.061;1.6048,.5134,.2918;.0945,1.9715,1.1223;-.787,3.5114,1.1313;6.4075,-.3205,-.6203;3.2694,2.2836,.7348;5.6826,1.8811,.2869;1.4432,3.7734,.0213;1.0169,2.5204,-1.1542;.131,4.0626,-1.1348; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Fenoxycarb CONF14 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1161 A 1029 A 1029 1485 1161 80 80 1811.3456806056 41 41 41 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 -0.0441661485 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.551864 0.000000 4.284714 5.478331 0.000000 3.370228 6.257996 2.274215 0.000000 3.037761 6.431373 2.228870 2.297158 0.000000 1.439815 6.496176 4.357939 3.693376 2.503443 0.000000 2.456462 7.107921 3.605934 2.873522 1.458113 1.522997 0.000000 1.376434 4.180598 3.863395 3.502483 3.300999 2.457233 3.301976 0.000000 4.153341 1.400490 4.557011 5.095529 5.204036 5.119723 5.766270 2.781228 0.000000 2.463517 3.685428 3.578192 4.049035 3.274896 2.940067 3.651286 1.397030 2.410659 0.000000 2.340897 3.681958 4.464490 3.872537 4.381112 3.690172 4.441462 1.400794 2.401637 2.420488 0.000000 3.710711 2.405756 3.966566 4.821156 4.342594 4.333547 4.955376 2.414230 1.386364 1.396184 2.782957 0.000000 3.630273 2.417089 4.785749 4.677935 5.227445 4.871020 5.561406 2.420153 1.392312 2.797006 1.388643 2.414908 0.000000 6.375004 1.388056 5.437312 6.375132 6.819841 7.311739 7.686571 5.028716 2.397670 4.563831 4.458615 3.317481 3.187629 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6.299074 6.962110 5.640485 6.365585 5.545755 6.814423 3.275182 2.505587 2.504964 6.466425 2.462408 4.650098 0.000000 6.212426 4.638256 2.647986 4.592228 4.733687 6.534285 6.102419 5.287478 4.408873 4.611730 5.502340 4.122320 5.106994 4.057754 3.936604 5.022216 3.004968 2.158777 5.141761 3.217069 4.365210 1.091945 6.452693 7.614516 6.783749 6.490336 4.837570 6.296084 3.992442 5.661983 4.470254 5.925364 2.542528 2.516853 3.075680 6.116690 2.949241 4.924867 1.770138 0.000000 6.874118 6.365705 2.647321 4.597808 4.685036 6.936657 6.128702 6.240822 5.970300 5.669838 6.631735 5.522017 6.511432 5.812331 3.926042 6.758905 4.667980 2.157006 6.741652 4.659604 5.789124 1.092872 6.944284 7.973743 6.635479 6.433547 5.673191 7.306572 5.419073 7.105188 4.475326 7.687058 4.099276 3.077089 2.506348 7.672683 4.063219 6.131919 1.772588 1.778649 0.000000 C17H19NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.1861999999998 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0.4869802 0.1815215 0.1446553 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= 1029 RedAO= T EigKep= 1.05D-06 NBF= 1029 NBsUse= 1026 1.00D-06 EigRej= 9.28D-07 NBFU= 1026 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= 1150 1147 1147 1150 1150 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1015.25334841143 -1015.31805982130 -0.064711409872 -1015.31811096596 -0.000051144661 -1015.31836708505 -0.000256119081 -1015.31837967200 -0.000012586958 -1015.31838299478 -0.000003322776 -1015.31838317601 -0.000000181227 -1015.31838320209 -0.000000026078 -1015.31838320276 -0.000000000670 -1015.31838320309 -0.000000000337 -1015.31838320297 0.000000000125 -1015.31838320 11 1.010696126764e+03 -5.991875326486e+03 2.154547258630e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412861802 LenY= 1411512720 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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5.77764 5.81111 5.82388 5.82859 5.84250 5.86901 5.87902 5.89718 5.90087 5.92533 5.93168 5.93952 5.94927 5.96321 5.98888 6.01584 6.02222 6.03593 6.07194 6.14431 6.16238 6.20944 6.27909 6.29148 6.33496 6.36194 6.40632 6.41451 6.55748 6.66503 6.70362 6.75013 6.76060 6.80155 6.86072 7.06075 7.08732 7.11161 7.11514 7.12041 7.14659 7.14931 7.17439 7.17897 7.19089 7.20546 7.23225 7.25029 7.26287 7.27282 7.28891 7.29370 7.31090 7.32142 7.33556 7.34752 7.35797 7.36903 7.37313 7.38034 7.40813 7.42462 7.42862 7.43516 7.44721 7.45547 7.48026 7.48275 7.50061 7.51041 7.53798 7.55252 7.55840 7.56219 7.57193 7.60868 7.62830 7.63569 7.64519 7.66985 7.68154 7.71701 7.77402 7.79239 7.86409 7.86806 7.90642 7.91637 7.92005 7.93823 7.95343 7.96398 7.96746 7.97906 7.98413 8.01846 8.02619 8.03635 8.07539 8.14027 8.15227 8.18344 8.21263 8.24211 8.25040 8.27833 8.29756 8.30668 8.31936 8.32736 8.33933 8.41347 8.43995 8.47052 8.47471 8.47937 8.50615 8.57955 8.66446 8.75654 9.38578 9.39095 10.41594 10.65917 10.82788 11.20091 11.35436 14.40118 14.44033 14.44549 14.45582 14.45957 14.48028 14.51559 14.52015 14.55250 14.60009 14.62570 14.68499 14.80253 15.00192 15.02321 15.04884 15.06847 15.10368 15.13075 15.23730 24.02021 24.06656 24.27787 24.31484 24.50966 24.53062 24.96269 24.97320 24.97413 24.98962 25.19428 25.37409 25.38347 25.40527 25.42750 25.80087 25.81540 36.15373 50.24870 50.27405 50.31016 50.47693 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.760204 -0.815612 -0.577550 -0.847185 -0.756532 0.142709 0.008485 0.687189 0.367684 -0.373433 -0.327864 -0.226636 -0.047155 0.460913 1.183078 -0.396451 -0.283018 0.006165 -0.022179 0.114313 -0.504622 -0.453393 0.203932 0.161897 0.164418 0.182650 0.161370 0.158878 0.165290 0.166332 0.249363 0.153508 0.317092 0.184745 0.163492 0.153269 0.162654 0.156612 0.164380 0.194932 0.156480 -0.00000 -2.0424 1.2766 -4.6936 5.2755 -107.8115 -130.6573 -130.5552 10.7368 19.3112 -1.8593 15.1965 -7.6493 -7.5473 10.7368 19.3112 -1.8593 -98.2831 56.2328 -20.5207 10.5358 -14.8067 -59.5623 -23.1710 -14.1601 5.6593 10.6366 -5907.6588 -2417.2105 -567.7658 86.1694 158.2296 20.5534 3.8268 43.4095 -32.1734 -1564.0626 -1333.5650 -509.6689 29.6858 41.1942 9.0079 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES02 ALCAMI 2024-09-17T00:00:00.000 0 Single Point Fenoxycarb CONF14 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1015.3183832 RMSD=4.077e-09 Dipole=-0.9243928,0.5873287,-1.7630716 Quadrupole=13.2626903,-5.6039759,-7.6587144,7.1645784,13.398743,-1.9156378 PG=C01 [X(C17H19N1O4)] 0 -3.1411065877 -1.6740782956 0.7724303324 0 2.2068558114 -1.939023091 -0.6946387776 0 -1.4461530992 2.1211918211 -0.2676818112 0 -2.4543064243 1.4998980428 1.673883633 0 -3.4378687258 1.1257759086 -0.3680690335 0 -4.2208283122 -1.2335898264 -0.0721038701 0 -4.5081831315 0.2523051346 0.0983741404 0 -1.8374601578 -1.6754609209 0.3307590424 0 0.859698733 -1.8088091766 -0.3346591856 0 -1.4263271354 -1.3867768111 -0.9728220043 0 -0.8870147989 -2.0214987572 1.2998487906 0 -0.0704670492 -1.4533044694 -1.2992380057 0 0.4598058876 -2.0909094032 0.9688120617 0 3.0754492343 -0.8954809326 -0.4060837845 0 -2.4492478463 1.5617790921 0.4470060836 0 4.4261423545 -1.1350905434 -0.6670892136 0 2.6529652625 0.3331134641 0.0984115989 0 -0.364261592 2.734456133 0.4910821972 0 5.3590921804 -0.132875361 -0.4171009056 0 3.6009975156 1.3277698932 0.3456963406 0 4.9530831115 1.1037052693 0.092623693 0 0.6122477837 3.304862053 -0.5113881291 0 -4.0362559084 -1.4922941053 -1.1165422824 0 -5.092822666 -1.7968817921 0.264800941 0 -5.4174304584 0.4863250954 -0.4603840522 0 -4.695639871 0.4735944043 1.1484494056 0 -2.1335523908 -1.1038531057 -1.7387686514 0 -1.2204498903 -2.2390533792 2.3074373752 0 0.2607626052 -1.2269112028 -2.305576102 0 1.2002425177 -2.3584674282 1.7131059733 0 -3.2174467734 1.1015341975 -1.3552297077 0 4.7268522175 -2.0988743502 -1.0609743963 0 1.604795815 0.5133634476 0.291753265 0 0.0945410244 1.9715382659 1.1223485649 0 -0.7869942723 3.5114445826 1.1313310523 0 6.4074899665 -0.3204617133 -0.6203113853 0 3.2693959479 2.2835517123 0.7347785536 0 5.6826101197 1.8810976306 0.2869060715 0 1.4432468285 3.773355551 0.021253075 0 1.0168941771 2.5203743455 -1.1541822961 0 0.1310040865 4.0625853277 -1.1347891442