Gaussian 16 GINC-HAMILTON15 APULGAR Optimization binapacryl CONF21 gas EM64L-G16RevC.01 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 85 85 614 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C15H18N2O6)] C1[X(C15H18N2O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 304.17029999999977 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;7;8;1;2;3;4;5;6;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2714,.2541,.5979;-.0207,-3.4488,-.4061;-1.3353,-2.3901,.9103;4.819,.3002,-.5828;4.4839,-1.815,-.5907;-1.9094,-.3745,-1.4568;-.3594,-2.4697,.2074;4.1137,-.6733,-.487;.4014,2.5141,.3278;.8944,1.0889,.2111;1.2077,3.328,1.3439;.4047,3.1727,-1.0533;.0261,.0007,.307;2.2356,.8438,-.0449;1.1775,2.7464,2.7493;.5106,-1.2972,.114;2.6945,-.4477,-.2193;1.8434,-1.5319,-.1567;-2.2179,.0055,-.3642;-3.5428,.2966,.165;-4.6686,.2502,-.5641;-5.9801,.552,.0852;-4.7346,-.0993,-2.02;-.6294,2.4953,.6852;.7943,4.3399,1.358;2.2427,3.4425,1.0067;1.4158,3.2497,-1.4572;-.1933,2.6059,-1.767;-.0056,4.1817,-.997;2.9282,1.6707,-.1193;1.7008,3.3938,3.4522;.153,2.631,3.1063;1.6519,1.7657,2.7944;2.2047,-2.5376,-.3125;-3.5968,.5558,1.2145;-6.6659,-.2885,-.0419;-6.4523,1.4113,-.3969;-5.8874,.7618,1.1489;-4.0275,.4746,-2.6156;-5.736,.0726,-2.4118;-4.4879,-1.15,-2.1771; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6500063/Gau-1375366.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6500063/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization binapacryl CONF21 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 2 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 -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 1 1 2 3 4 5 6 7 8 9 9 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 15 16 17 18 19 20 20 21 21 22 22 22 23 23 23 13 19 7 7 8 8 19 16 17 10 11 12 24 13 14 15 25 26 27 28 29 16 17 30 31 32 33 18 18 34 20 21 35 22 23 36 37 38 39 40 41 1.3537 1.3723 1.2041 1.2052 1.2059 1.2048 1.1973 1.4631 1.4617 1.5126 1.5313 1.5301 1.0912 1.3954 1.3873 1.5213 1.0932 1.0945 1.0915 1.0901 1.0907 1.3988 1.3816 1.0812 1.0896 1.091 1.0903 1.38 1.3799 1.08 1.456 1.342 1.0824 1.4942 1.4987 1.0922 1.0926 1.0882 1.0881 1.0889 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A70 13 2 2 3 4 4 5 10 10 10 11 11 12 9 9 13 9 9 9 15 15 25 9 9 9 27 27 28 1 1 10 10 10 17 11 11 11 31 31 32 7 7 13 8 8 14 16 16 17 1 1 6 19 19 21 20 20 22 21 21 21 36 36 37 21 21 21 39 39 40 1 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 19 3 16 16 5 17 17 11 12 24 12 24 24 13 14 14 15 25 26 25 26 26 27 28 29 28 29 29 10 16 16 17 30 30 31 32 33 32 33 33 13 18 18 14 18 18 17 34 34 6 20 20 21 35 35 22 23 23 36 37 38 37 38 38 39 40 41 40 41 41 118.4605 125.357 116.8593 117.7622 125.3431 117.2452 117.4114 112.3551 109.5898 108.4727 111.6525 106.8137 107.7679 121.783 119.722 118.4556 113.5363 107.5435 110.4299 109.5388 110.084 105.3506 111.4942 111.4612 110.534 107.6147 107.5994 107.9677 117.7264 122.3651 119.9068 120.6374 119.7977 119.5618 111.0591 111.1851 111.9266 107.6241 107.3808 107.4524 121.9264 116.7769 121.2908 119.3337 119.0747 121.5898 118.0967 120.6532 121.2501 121.3014 109.6692 129.0213 123.9852 116.4631 119.5498 119.5533 124.9414 115.5035 110.1898 110.2733 112.8919 106.4059 108.3942 108.4522 112.3388 110.6848 110.7671 108.5074 106.3915 107.9572 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 13 13 2 2 3 3 4 4 5 5 11 11 12 12 24 24 10 10 10 12 12 12 24 24 24 10 10 10 11 11 11 24 24 24 9 9 14 14 9 9 13 13 9 9 9 25 25 25 26 26 26 1 1 10 10 10 10 30 30 7 7 13 13 8 8 14 14 1 1 6 6 19 19 35 35 20 20 20 23 23 23 20 20 20 22 22 22 1 1 1 1 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 13 13 19 19 16 16 16 16 17 17 17 17 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 10 16 6 20 13 18 13 18 14 18 14 18 13 14 13 14 13 14 15 25 26 15 25 26 15 25 26 27 28 29 27 28 29 27 28 29 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 7 18 7 18 8 18 8 18 17 34 17 34 16 34 16 34 21 35 21 35 22 23 22 23 36 37 38 36 37 38 39 40 41 39 40 41 112.7132 -67.7639 -3.0243 177.9239 154.4887 -26.386 -27.1046 152.0207 -2.1535 177.3808 177.6749 -2.7908 129.1331 -53.1869 -106.1285 71.5515 11.2841 -171.0359 -59.1817 179.467 65.0087 177.2236 55.8723 -58.586 59.6457 -61.7056 -176.1639 -63.8151 56.4682 176.5477 61.3296 -178.3871 -58.3076 178.3317 -61.385 58.6945 -4.2776 176.1874 178.0141 -1.521 -176.8523 2.5112 0.9046 -179.7319 -175.828 -56.0136 64.1682 -55.5998 64.2146 -175.6036 59.7945 179.6088 -60.2094 0.3346 -178.7515 179.8474 0.7612 -179.9623 0.5156 0.6728 -178.8494 -178.4896 1.4074 0.6417 -179.4614 179.1924 -0.7039 -1.2842 178.8195 174.761 -5.7437 -4.1962 175.2992 179.2536 -0.2474 -0.2271 -179.7281 -123.1428 119.6869 -1.7953 56.4039 -60.7663 177.7515 -50.3556 -171.8206 68.4684 130.1254 8.6604 -111.0506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 637 A 614 A 972 637 2016.9157385151 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= 614 RedAO= T EigKep= 1.11D-06 NBF= 614 NBsUse= 611 1.00D-06 EigRej= 7.35D-07 NBFU= 611 Berny optimization. local minimum Step number 27 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00080 0.00266 0.00380 0.00388 0.00460 0.00670 0.00832 0.01013 0.01290 0.01375 0.01583 0.01873 0.01908 0.02127 0.02131 0.02244 0.02307 0.02326 0.02345 0.02349 0.02866 0.03518 0.04030 0.04240 0.04850 0.04890 0.05432 0.05557 0.05589 0.05614 0.05880 0.06791 0.06916 0.07119 0.07338 0.07532 0.08575 0.10915 0.11552 0.12259 0.15310 0.15792 0.15904 0.15967 0.15998 0.16000 0.16001 0.16006 0.16010 0.16019 0.16024 0.16037 0.16045 0.16059 0.16115 0.16367 0.18407 0.21608 0.22230 0.22996 0.23405 0.24081 0.24590 0.24922 0.24989 0.24999 0.25008 0.25052 0.25204 0.25517 0.26693 0.27825 0.28939 0.29917 0.30262 0.30617 0.32488 0.32950 0.33520 0.34367 0.34456 0.34516 0.34556 0.34577 0.34621 0.34699 0.34730 0.34757 0.34789 0.34823 0.34874 0.34991 0.35099 0.35126 0.35570 0.35707 0.35916 0.36025 0.36680 0.38125 0.40546 0.42508 0.43501 0.44811 0.46895 0.47216 0.48922 0.49532 0.51653 0.57551 0.62382 0.94059 1.00562 1.02357 1.02863 1.04733 -1.73513184e-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 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 A70 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 2.58231 2.65246 2.30678 2.31240 2.31441 2.31159 2.27427 2.79687 2.79622 2.87359 2.91807 2.90727 2.06273 2.65387 2.63397 2.89245 2.07004 2.07230 2.06684 2.06494 2.06574 2.65772 2.62282 2.04317 2.06491 2.06729 2.06659 2.61700 2.61788 2.04104 2.75019 2.54881 2.04593 2.83636 2.84520 2.07084 2.07089 2.06135 2.06500 2.06190 2.06476 2.08175 2.18488 2.04303 2.05471 2.18051 2.05045 2.05223 1.93952 1.94027 1.87628 1.94693 1.87386 1.88340 2.11988 2.09762 2.06566 1.98450 1.88094 1.90767 1.91415 1.91928 1.85230 1.94877 1.94125 1.92098 1.88404 1.87782 1.88870 2.05084 2.14145 2.09058 2.10424 2.10609 2.07280 1.93771 1.93753 1.94569 1.88434 1.87918 1.87662 2.13066 2.03025 2.12191 2.08088 2.07431 2.12799 2.05543 2.10778 2.11995 2.11610 1.90631 2.26067 2.15455 2.02293 2.10528 2.09509 2.16150 2.02654 1.91654 1.91959 1.96872 1.85734 1.89803 1.90012 1.93602 1.93735 1.93396 1.90352 1.84460 1.90584 2.15010 -1.01873 -0.10775 3.04841 2.60133 -0.56844 -0.57428 2.53913 -0.00045 3.13984 3.14019 -0.00271 1.97351 -1.16021 -2.13003 1.01943 -0.07229 3.07717 -1.05745 3.10012 1.09441 3.04984 0.92423 -1.08149 0.98983 -1.13579 -3.14150 -1.13391 0.97195 3.06501 1.04157 -3.13576 -1.04270 3.09585 -1.08148 1.01158 -0.03860 3.12940 3.09527 -0.01992 -3.12180 0.00846 0.02742 -3.12551 -3.10467 -1.00844 1.08336 -0.99760 1.09863 -3.09276 1.03301 3.12924 -1.06215 -0.01007 -3.12202 3.10369 -0.00825 3.13329 -0.00696 0.00282 -3.13743 -3.08507 0.04964 0.02850 -3.11998 3.12187 -0.01279 -0.02106 3.12747 -3.10763 0.00281 0.05011 -3.12264 3.11981 -0.01073 0.01078 -3.11975 -2.10482 2.14007 0.01519 1.02655 -1.01176 -3.13663 -1.05087 3.11308 0.99230 2.10139 -0.01785 -2.13863 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -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 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-0.00019 -0.00002 -0.00005 0.00011 0.00004 0.00010 0.00003 0.00012 0.00014 0.00013 0.00014 0.00007 0.00004 0.00005 0.00003 0.00004 0.00002 -0.00014 -0.00011 -0.00010 -0.00011 -0.00009 -0.00008 -0.00010 -0.00008 -0.00007 0.00003 0.00003 0.00003 0.00004 0.00003 0.00004 0.00003 0.00003 0.00003 -0.00010 0.00002 -0.00008 0.00004 -0.00002 0.00001 -0.00004 -0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00001 0.00003 0.00011 -0.00009 -0.00002 0.00003 0.00001 -0.00000 -0.00001 0.00006 0.00007 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00004 0.00005 0.00000 0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 0.00011 0.00010 0.00011 0.00008 0.00007 0.00008 0.00002 -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 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 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 0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 -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 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00009 -0.00016 0.00005 0.00002 -0.00001 -0.00004 -0.00001 -0.00004 0.00043 0.00043 0.00043 0.00043 -0.00003 -0.00004 -0.00004 -0.00005 -0.00004 -0.00005 -0.00007 -0.00006 -0.00005 -0.00006 -0.00005 -0.00004 -0.00005 -0.00004 -0.00004 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00008 -0.00001 -0.00008 -0.00001 0.00001 0.00003 0.00001 0.00003 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 0.00004 0.00007 -0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00004 0.00006 0.00001 0.00003 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00005 -0.00004 0.00001 -0.00000 0.00000 -0.00001 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 0.00012 0.00011 0.00012 0.00010 0.00009 0.00011 2.58233 2.65246 2.30679 2.31239 2.31441 2.31159 2.27427 2.79686 2.79623 2.87359 2.91807 2.90726 2.06273 2.65387 2.63397 2.89245 2.07004 2.07231 2.06685 2.06494 2.06574 2.65771 2.62282 2.04317 2.06491 2.06729 2.06659 2.61700 2.61788 2.04104 2.75020 2.54881 2.04593 2.83636 2.84520 2.07084 2.07090 2.06135 2.06500 2.06190 2.06477 2.08176 2.18491 2.04303 2.05469 2.18052 2.05044 2.05222 1.93953 1.94026 1.87629 1.94692 1.87387 1.88340 2.11989 2.09762 2.06565 1.98451 1.88093 1.90767 1.91414 1.91928 1.85230 1.94877 1.94125 1.92098 1.88405 1.87782 1.88870 2.05085 2.14143 2.09058 2.10424 2.10608 2.07280 1.93771 1.93753 1.94569 1.88434 1.87918 1.87662 2.13064 2.03027 2.12192 2.08088 2.07431 2.12799 2.05542 2.10778 2.11996 2.11611 1.90630 2.26066 2.15455 2.02294 2.10528 2.09509 2.16150 2.02654 1.91654 1.91960 1.96872 1.85734 1.89803 1.90012 1.93603 1.93735 1.93395 1.90352 1.84460 1.90583 2.15001 -1.01888 -0.10770 3.04843 2.60132 -0.56849 -0.57429 2.53909 -0.00002 3.14027 3.14062 -0.00227 1.97348 -1.16025 -2.13007 1.01938 -0.07233 3.07712 -1.05751 3.10006 1.09435 3.04979 0.92418 -1.08153 0.98978 -1.13583 -3.14154 -1.13393 0.97193 3.06499 1.04155 -3.13578 -1.04272 3.09583 -1.08150 1.01156 -0.03868 3.12938 3.09519 -0.01993 -3.12179 0.00849 0.02742 -3.12548 -3.10471 -1.00848 1.08332 -0.99764 1.09858 -3.09280 1.03296 3.12919 -1.06220 -0.01003 -3.12194 3.10366 -0.00825 3.13330 -0.00695 0.00281 -3.13745 -3.08503 0.04969 0.02851 -3.11996 3.12185 -0.01283 -0.02108 3.12744 -3.10765 0.00280 0.05006 -3.12268 3.11982 -0.01073 0.01078 -3.11976 -2.10486 2.14002 0.01515 1.02652 -1.01178 -3.13666 -1.05075 3.11318 0.99242 2.10149 -0.01776 -2.13853 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000986 0.000160 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.390376e-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 1 1 2 3 4 5 6 7 8 9 9 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 15 16 17 18 19 20 20 21 21 22 22 22 23 23 23 13 19 7 7 8 8 19 16 17 10 11 12 24 13 14 15 25 26 27 28 29 16 17 30 31 32 33 18 18 34 20 21 35 22 23 36 37 38 39 40 41 1.3665 1.4036 1.2207 1.2237 1.2247 1.2232 1.2035 1.48 1.4797 1.5206 1.5442 1.5385 1.0916 1.4044 1.3938 1.5306 1.0954 1.0966 1.0937 1.0927 1.0931 1.4064 1.3879 1.0812 1.0927 1.094 1.0936 1.3849 1.3853 1.0801 1.4553 1.3488 1.0827 1.5009 1.5056 1.0958 1.0959 1.0908 1.0928 1.0911 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A70 13 2 2 3 4 4 5 10 10 10 11 11 12 9 9 13 9 9 9 15 15 25 9 9 9 27 27 28 1 1 10 10 10 17 11 11 11 31 31 32 7 7 13 8 8 14 16 16 17 1 1 6 19 19 21 20 20 22 21 21 21 36 36 37 21 21 21 39 39 40 1 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 19 3 16 16 5 17 17 11 12 24 12 24 24 13 14 14 15 25 26 25 26 26 27 28 29 28 29 29 10 16 16 17 30 30 31 32 33 32 33 33 13 18 18 14 18 18 17 34 34 6 20 20 21 35 35 22 23 23 36 37 38 37 38 38 39 40 41 40 41 41 119.2757 125.1845 117.0571 117.7264 124.9338 117.482 117.5841 111.1263 111.1693 107.5031 111.5506 107.3645 107.9109 121.4603 120.1846 118.3536 113.7037 107.7698 109.3016 109.6727 109.9666 106.129 111.6563 111.2252 110.0641 107.9478 107.5909 108.2147 117.5044 122.696 119.7813 120.5643 120.6698 118.7628 111.0226 111.0124 111.4797 107.9648 107.6693 107.5225 122.078 116.325 121.5767 119.2257 118.8493 121.925 117.7674 120.7671 121.4643 121.2434 109.2234 129.5268 123.4467 115.9056 120.6234 120.0397 123.8451 116.1124 109.8097 109.9846 112.7992 106.4176 108.7494 108.8691 110.9258 111.0021 110.8076 109.0635 105.6878 109.1966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 13 13 2 2 3 3 4 4 5 5 11 11 12 12 24 24 10 10 10 12 12 12 24 24 24 10 10 10 11 11 11 24 24 24 9 9 14 14 9 9 13 13 9 9 9 25 25 25 26 26 26 1 1 10 10 10 10 30 30 7 7 13 13 8 8 14 14 1 1 6 6 19 19 35 35 20 20 20 23 23 23 20 20 20 22 22 1 1 1 1 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 13 13 19 19 16 16 16 16 17 17 17 17 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 10 16 6 20 13 18 13 18 14 18 14 18 13 14 13 14 13 14 15 25 26 15 25 26 15 25 26 27 28 29 27 28 29 27 28 29 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 7 18 7 18 8 18 8 18 17 34 17 34 16 34 16 34 21 35 21 35 22 23 22 23 36 37 38 36 37 38 39 40 41 39 40 123.1916 -58.3687 -6.1735 174.6612 149.0454 -32.5693 -32.9038 145.4815 -0.0261 179.8995 179.9194 -0.155 113.074 -66.4754 -122.0416 58.409 -4.1417 176.309 -60.5872 177.6239 62.705 174.7431 52.9542 -61.9646 56.713 -65.0759 -179.9948 -64.9682 55.6884 175.612 59.6774 -179.6659 -59.7424 177.379 -61.9643 57.9592 -2.2115 179.3013 177.3458 -1.1413 -178.8661 0.4845 1.5708 -179.0787 -177.8844 -57.7795 62.0717 -57.158 62.9469 -177.202 59.1872 179.2921 -60.8568 -0.5771 -178.8783 177.8283 -0.4729 179.5244 -0.3988 0.1616 -179.7616 -176.7614 2.8441 1.6327 -178.7619 178.8697 -0.7328 -1.2068 179.1906 -178.0541 0.1608 2.8711 -178.9139 178.7517 -0.6145 0.6177 -178.7486 -120.5971 122.6168 0.8705 58.8167 -57.9693 -179.7157 -60.2103 178.3662 56.8545 120.4006 -1.0229 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0447902340 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.17029999999977 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7.277606 3.875981 3.747570 3.306843 4.159359 0.000000 5.414713 6.434861 5.639119 10.941736 10.500024 3.942584 6.091836 10.140097 7.626616 7.448135 8.846640 8.068233 6.407247 8.579458 8.829692 6.716224 8.782808 7.944930 4.058186 3.403662 2.152892 2.578457 1.091108 6.776260 9.155319 9.715035 9.017427 7.408597 8.356625 9.450799 9.820683 8.104547 8.768364 8.375891 4.268448 2.564366 2.568170 3.656048 1.778616 0.000000 4.300587 4.664531 4.079263 9.483736 8.860636 2.590968 4.405707 8.595783 6.739467 6.255641 7.994999 7.300206 5.082449 7.261292 7.941789 5.145941 7.278730 6.327083 2.945350 2.835957 2.151620 3.296206 1.092626 6.042512 8.492105 8.756805 8.144309 6.650824 7.798816 8.210655 8.974986 7.356884 7.697465 6.671639 3.850835 3.330127 3.754209 4.169847 1.741730 1.779984 0.000000 C15H18N2O6 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 0 304.17029999999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;7;8;1;2;3;4;5;6;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0977,.5182,.428;-.1814,-3.4301,.4057;-1.2669,-1.9701,1.5885;5.0189,-.2097,-.6808;4.5004,-2.2668,-.2207;-1.9345,-.8402,-1.1922;-.3754,-2.2972,.8167;4.2201,-1.086,-.3743;.7477,2.5101,-.3721;1.1324,1.0536,-.1652;1.3947,3.4143,.6995;1.0975,2.9805,-1.7945;.1816,.0904,.2098;2.4544,.6466,-.3376;.9764,3.0683,2.1307;.5735,-1.2498,.3772;2.81,-.6849,-.1737;1.8821,-1.6539,.1716;-2.1483,-.0582,-.3028;-3.4156,.4621,.1884;-4.615,.0698,-.288;-5.8767,.6368,.2944;-4.7896,-.9402,-1.3909;-.3346,2.5842,-.2506;1.1178,4.45,.4746;2.4861,3.3634,.6058;2.1774,2.9746,-1.9674;.6323,2.3407,-2.5483;.7437,4.0032,-1.9489;3.2196,1.3596,-.6114;1.429,3.7566,2.8486;-.1099,3.126,2.2466;1.2833,2.0548,2.4036;2.1646,-2.6902,.2846;-3.3511,1.1782,.9978;-6.494,-.1719,.7016;-6.4713,1.1139,-.4929;-5.6877,1.3652,1.0841;-4.3059,-.6016,-2.3104;-5.8467,-1.1223,-1.5905;-4.3049,-1.8847,-1.1325; 0.3749056 0.1680231 0.1322075 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= 628 628 628 628 628 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= 614 RedAO= T EigKep= 1.15D-06 NBF= 614 NBsUse= 611 1.00D-06 EigRej= 7.81D-07 NBFU= 611 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= 628 628 628 628 628 MxSgAt= 41 MxSgA2= 41. 1 -2.03429632e+00 2.22479436e+00 1.36356575e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 8 8 8 7 7 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 -0.001326337 0.006503980 0.012793221 0.006948376 -0.023520639 -0.014736321 -0.023414350 0.000372364 0.016667616 0.018409643 0.023268566 -0.002592844 0.010117313 -0.027557063 -0.002875198 0.002667019 -0.005217968 -0.015008719 0.008682270 0.011444399 -0.001208546 -0.014679560 0.002010648 0.002954808 -0.002727435 0.000698531 0.000316338 0.000540707 0.001835555 0.000865795 0.001632651 0.003601574 0.000390362 -0.000835936 0.002529875 -0.004153167 0.006336906 -0.000111651 -0.001118919 0.002537695 0.005209292 -0.000074247 0.000624008 -0.000290278 0.003733457 0.004226733 0.003971756 -0.000013535 -0.006835686 0.001126032 0.000997308 0.002135568 -0.005242338 -0.000568470 -0.012943501 0.002016373 0.003206157 0.001749239 0.000509062 0.002610593 -0.002510952 0.000196760 -0.001156976 -0.002721557 0.000785402 0.002475073 -0.001376965 -0.000097999 -0.003334838 -0.000751564 -0.001857164 0.000170961 -0.000764435 0.001402512 -0.000013621 0.001065518 -0.000305497 -0.000591515 0.001966514 -0.000270704 -0.000189907 -0.001118292 -0.001358291 -0.001039620 -0.000762392 0.001841886 0.000451126 0.001131293 -0.001333903 -0.000369013 0.001131499 0.001300690 0.001487634 -0.002252269 -0.000227550 0.000468402 0.000816239 -0.002015916 -0.000464276 -0.000132933 0.000057844 -0.000013311 0.001840751 -0.000125489 0.000491457 -0.001400190 -0.001910134 -0.000677910 -0.000911557 0.001601680 -0.001458528 0.000404935 0.000369252 0.001911489 0.002825741 0.000421042 -0.000065743 -0.002021692 0.000263604 -0.000391575 0.001696985 -0.001896098 0.000125006 0.027557063 0.006290102 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1143.46101957000 -1143.46102068444 -0.000001114437 -1143.46102069750 -0.000000013064 -1143.46102069627 0.000000001237 -1143.46102070041 -0.000000004148 -1143.46102070085 -0.000000000433 -1143.46102070072 0.000000000122 -1143.46102070076 -0.000000000037 -1143.46102070055 0.000000000212 -1143.46102070 9 1.139057304986e+03 -6.679259292707e+03 2.392411824549e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414753940 LenY= 1414347534 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) PT176271.700S Tue Oct 8 03:15:10 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O O O N N 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 0.132345 0.032004 0.064131 0.016193 0.018243 -0.084655 -0.211139 -0.242272 0.130850 1.439068 -0.216713 -0.642051 -0.079322 -0.897290 -0.518493 0.308399 -0.219643 -0.072463 -1.396191 0.666428 0.475722 -0.649942 -0.834922 0.154127 0.140425 0.135369 0.154483 0.155974 0.142169 0.166606 0.149425 0.139649 0.137684 0.196306 0.132595 0.164597 0.161810 0.145858 0.172314 0.146507 0.185810 -0.00000 -19.20183 -19.17731 -19.17584 -19.17534 -19.17515 -19.13816 -14.57276 -14.57088 -10.33039 -10.29442 -10.26981 -10.26332 -10.23341 -10.23210 -10.22947 -10.22775 -10.20531 -10.19657 -10.19458 -10.18804 -10.18345 -10.18112 -10.17248 -1.25645 -1.25393 -1.14302 -1.08245 -1.08058 -1.06043 -0.92997 -0.85752 -0.85576 -0.84684 -0.80022 -0.76688 -0.74886 -0.73760 -0.72443 -0.71920 -0.67393 -0.65612 -0.64218 -0.60676 -0.59253 -0.57893 -0.57521 -0.56164 -0.55820 -0.55238 -0.54586 -0.53081 -0.52998 -0.51754 -0.50984 -0.49064 -0.48194 -0.47527 -0.46662 -0.46379 -0.45299 -0.44819 -0.44105 -0.43827 -0.42668 -0.41486 -0.41205 -0.40681 -0.39957 -0.39367 -0.38403 -0.37980 -0.36491 -0.36071 -0.35626 -0.34797 -0.33541 -0.33498 -0.33368 -0.32986 -0.32219 -0.31656 -0.31105 -0.29937 -0.29064 -0.28451 -0.11771 -0.10783 -0.07151 -0.04628 -0.02193 -0.01352 -0.00403 0.00589 0.00774 0.01368 0.02146 0.02653 0.03108 0.03293 0.03982 0.04147 0.04222 0.04679 0.05117 0.05441 0.05546 0.06077 0.06621 0.07100 0.07541 0.07739 0.07971 0.08354 0.09039 0.09287 0.09443 0.09977 0.10399 0.10594 0.10635 0.11278 0.11416 0.11837 0.12351 0.12562 0.12925 0.13078 0.13330 0.13624 0.14076 0.14169 0.14669 0.15190 0.15618 0.16014 0.16188 0.16557 0.17016 0.17267 0.17368 0.17671 0.17858 0.17970 0.18168 0.18465 0.18688 0.18802 0.19522 0.20094 0.20233 0.20678 0.20814 0.21227 0.21336 0.21516 0.21810 0.22103 0.22179 0.22528 0.22695 0.23072 0.23277 0.23612 0.23967 0.24107 0.24514 0.24916 0.25066 0.25512 0.25897 0.25985 0.26532 0.26621 0.27086 0.27114 0.27640 0.28488 0.28532 0.28674 0.29013 0.29462 0.29766 0.30316 0.30950 0.31269 0.31503 0.31840 0.32646 0.32968 0.33386 0.33528 0.33683 0.33827 0.34205 0.34900 0.35218 0.36002 0.36591 0.37169 0.37801 0.38304 0.38636 0.39343 0.39778 0.39981 0.40550 0.40817 0.41324 0.41669 0.41844 0.42430 0.42996 0.43296 0.43786 0.44200 0.44675 0.45427 0.45738 0.46193 0.46544 0.47153 0.47346 0.48649 0.49465 0.51199 0.51424 0.52091 0.52470 0.53558 0.54493 0.54560 0.55439 0.56044 0.56814 0.57099 0.57592 0.58348 0.58448 0.58814 0.59832 0.61052 0.61296 0.61845 0.62222 0.62267 0.63125 0.63608 0.64385 0.64682 0.65580 0.65759 0.66288 0.66956 0.67109 0.67288 0.67552 0.68139 0.68903 0.69002 0.69718 0.70264 0.70699 0.71208 0.71653 0.71697 0.72634 0.73397 0.73531 0.73851 0.74742 0.75454 0.76112 0.77432 0.78267 0.79843 0.80538 0.80800 0.82368 0.83360 0.83498 0.86002 0.86334 0.87087 0.88111 0.88518 0.90015 0.91303 0.91825 0.92071 0.93439 0.93860 0.94900 0.95441 0.96163 0.97185 0.98207 0.98733 0.99343 1.00639 1.01572 1.02035 1.02690 1.03832 1.04626 1.05429 1.05866 1.06087 1.07241 1.08766 1.09862 1.10801 1.11545 1.12713 1.13638 1.15186 1.15448 1.17001 1.17916 1.18519 1.19201 1.20679 1.21275 1.22188 1.22553 1.23866 1.24504 1.26009 1.26480 1.26916 1.27870 1.27955 1.29421 1.30573 1.31141 1.32503 1.32886 1.33483 1.35936 1.37194 1.37810 1.39049 1.39946 1.40771 1.42161 1.43344 1.44243 1.44899 1.46509 1.47167 1.47684 1.48449 1.50021 1.50433 1.50636 1.51866 1.52673 1.53311 1.53513 1.54002 1.54734 1.55444 1.55948 1.57172 1.57535 1.57756 1.58527 1.59213 1.59879 1.60915 1.61774 1.62899 1.64198 1.64465 1.64944 1.65968 1.66779 1.67904 1.68640 1.68971 1.69655 1.71084 1.71673 1.72366 1.72947 1.74115 1.74783 1.75348 1.76069 1.76804 1.77879 1.78283 1.79878 1.81965 1.82348 1.82751 1.82917 1.83951 1.84499 1.86441 1.86773 1.87280 1.87613 1.89522 1.91231 1.92327 1.93072 1.94385 1.96103 1.97313 1.98283 1.98887 1.99909 2.00773 2.02049 2.03730 2.04301 2.05212 2.05794 2.07356 2.08235 2.09721 2.11284 2.12894 2.15508 2.17060 2.17889 2.18625 2.20576 2.20808 2.23802 2.24661 2.25871 2.26073 2.27089 2.27258 2.30058 2.31158 2.33189 2.33677 2.35356 2.38284 2.38772 2.39108 2.41649 2.42738 2.44251 2.44898 2.45903 2.46126 2.47612 2.47934 2.49288 2.49932 2.51043 2.51390 2.51581 2.53127 2.55308 2.56177 2.56857 2.57135 2.58350 2.58722 2.58839 2.59996 2.62567 2.63964 2.64338 2.65694 2.65822 2.67228 2.68407 2.69343 2.69569 2.70320 2.71803 2.73498 2.74326 2.76859 2.77130 2.78188 2.79906 2.80893 2.81263 2.82315 2.82573 2.83392 2.84010 2.84799 2.85472 2.86465 2.86878 2.87819 2.88186 2.89361 2.89731 2.90282 2.91666 2.92719 2.93202 2.94705 2.95900 2.97150 2.99330 3.00297 3.02485 3.04888 3.04984 3.07103 3.08928 3.10558 3.12318 3.12809 3.17652 3.18101 3.19539 3.20785 3.23417 3.25128 3.26081 3.29291 3.29914 3.31639 3.33897 3.35688 3.36784 3.36881 3.39336 3.40072 3.45784 3.46858 3.53751 3.56133 3.58639 3.62240 3.63660 3.65403 3.68440 3.70043 3.71971 3.75946 3.76920 3.77235 3.77567 3.78505 3.79668 3.80571 3.81172 3.81490 3.81587 3.81712 3.84945 3.85761 3.90822 3.94331 4.04272 4.05118 4.10371 4.12619 4.18021 4.21706 4.27713 4.32178 4.36276 4.43209 4.51879 4.54721 4.69053 4.73458 4.82919 4.98501 5.00696 5.03237 5.09183 5.10238 5.11265 5.13509 5.14926 5.16678 5.21551 5.29164 5.41343 5.67530 5.73894 5.75521 5.94117 6.25111 6.26124 23.52374 23.68683 23.82654 23.88263 23.88947 23.89726 23.91278 23.92808 23.96558 23.96752 23.99040 24.00750 24.05931 24.14146 24.18335 35.38788 35.41680 49.88209 49.88963 49.95849 49.98434 49.99250 50.02157 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 O O N N 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 0.070927 0.034771 0.058796 0.016635 0.019268 -0.101809 -0.193692 -0.250574 0.128552 1.484836 -0.265764 -0.629952 -0.017596 -1.043394 -0.526517 0.212805 -0.211512 -0.144893 -1.005255 0.623607 0.417270 -0.653581 -0.830321 0.158494 0.139690 0.141558 0.147422 0.154169 0.144418 0.171937 0.148738 0.142233 0.140841 0.195871 0.134821 0.167008 0.162356 0.146850 0.177515 0.147563 0.185910 -0.00000 -2.07532570e+00 2.26821428e+00 4.44071057e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.2750 5.7652 0.0113 7.8143 -136.1339 -142.5469 -138.4350 3.0701 5.4294 0.6171 2.9048 -3.5083 0.6036 3.0701 5.4294 0.6171 -288.7643 33.0866 -2.5698 2.2170 34.2351 10.8770 9.7607 -2.9902 -2.5594 -10.4359 -7229.2057 -3063.6172 -891.1959 174.5799 131.2820 5.6500 7.4751 -6.0948 -2.1103 -1758.9572 -1324.7714 -640.3620 6.8414 12.1186 -26.5841 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1143.4610207 8.283E-9 2.226E-6 1.8491839,-2.5927783,0.7435944,1.3080948,4.5218529,-0.2080691 C01 [X(C15H18N2O6)] -2.1325779 2.15619 0.5047262 -0.000000459 -0.000006393 0.000008659 0.000003787 -0.000002111 -0.000004480 0.000001443 0.000005914 0.000001464 -0.000002044 0.000001578 0.000002180 -0.000003146 -0.000002223 -0.000000908 -0.000003321 0.000001594 0.000000632 -0.000007420 -0.000002730 0.000002192 0.000008058 -0.000001041 -0.000000430 0.000000805 0.000000324 -0.000001445 -0.000001071 0.000000542 -0.000000043 0.000001425 -0.000001558 0.000000592 0.000000012 -0.000001823 0.000001682 -0.000000235 0.000002447 -0.000004679 0.000000506 -0.000000208 -0.000002033 -0.000000213 0.000000951 -0.000000408 0.000003860 -0.000001232 -0.000000204 -0.000002109 -0.000000212 0.000000698 -0.000001435 0.000002767 0.000003837 0.000000954 -0.000001316 -0.000009122 -0.000000927 0.000002603 0.000001998 -0.000000744 -0.000002325 0.000000503 0.000001069 0.000000825 -0.000001375 0.000001951 0.000002778 -0.000000714 -0.000000387 0.000000613 -0.000000155 -0.000000304 -0.000000065 0.000000284 0.000001355 0.000000096 0.000000570 0.000001229 -0.000000167 0.000000204 -0.000000019 -0.000000243 -0.000000061 -0.000000024 0.000000631 0.000000953 0.000000140 0.000001412 0.000001099 0.000000007 -0.000000790 0.000001388 -0.000001336 -0.000000136 0.000000863 -0.000000109 -0.000000687 0.000000431 -0.000000249 -0.000001446 -0.000001289 0.000000034 0.000001072 -0.000000563 -0.000000236 -0.000000298 -0.000000650 -0.000000449 0.000001013 -0.000000634 -0.000000224 0.000000537 0.000000640 0.000000651 0.000000388 -0.000000208 -0.000000852 -0.000000160 -0.000001012 0.000000030 -0.000000922 -0.000000456 304.17029999999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;7;8;1;2;3;4;5;6;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2382,.4926,.4343;-.2202,-3.3087,-.5369;-1.3704,-2.2085,.938;4.9195,.1795,-.6415;4.4436,-1.937,-.7196;-2.0014,-.4376,-1.4952;-.4529,-2.3169,.1356;4.1366,-.7606,-.5846;.5736,2.6556,.2057;.9908,1.2009,.0571;1.1718,3.2781,1.4859;.9444,3.4705,-1.0455;.0565,.1569,.1544;2.3264,.8747,-.172;.7291,2.5803,2.7743;.4788,-1.1753,-.0035;2.7123,-.4488,-.3322;1.8018,-1.4907,-.2644;-2.2561,.0953,-.4466;-3.5476,.4533,.1208;-4.7249,.1685,-.4725;-6.0142,.5492,.1951;-4.8476,-.5398,-1.7955;-.5127,2.6766,.3101;.8737,4.3318,1.5161;2.2661,3.2731,1.4143;2.028,3.5284,-1.1829;.5137,3.0287,-1.9473;.5682,4.4926,-.9524;3.0793,1.6479,-.2387;1.1468,3.0777,3.6529;-.3608,2.5867,2.8692;1.0555,1.5368,2.797;2.1081,-2.5171,-.403;-3.5206,.9475,1.0837;-6.6198,-.3469,.3715;-6.6022,1.195,-.4668;-5.8626,1.0626,1.1455;-4.3513,.0254,-2.5882;-5.8947,-.6869,-2.0646;-4.3448,-1.5094,-1.7647; Gaussian 16 GINC-HAMILTON15 APULGAR Optimization binapacryl CONF21 gas EM64L-G16RevC.01 117 C1[X(C15H18N2O6)] 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 0 304.17029999999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;7;8;1;2;3;4;5;6;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2382,.4926,.4343;-.2202,-3.3087,-.5369;-1.3704,-2.2085,.938;4.9195,.1795,-.6415;4.4436,-1.937,-.7196;-2.0014,-.4376,-1.4952;-.4529,-2.3169,.1356;4.1366,-.7606,-.5846;.5736,2.6556,.2057;.9908,1.2009,.0571;1.1718,3.2781,1.4859;.9445,3.4705,-1.0455;.0565,.1569,.1544;2.3264,.8747,-.172;.7291,2.5803,2.7743;.4788,-1.1753,-.0035;2.7123,-.4488,-.3322;1.8018,-1.4907,-.2644;-2.2561,.0953,-.4466;-3.5476,.4533,.1208;-4.7249,.1685,-.4725;-6.0142,.5492,.1951;-4.8476,-.5398,-1.7955;-.5127,2.6766,.3101;.8737,4.3318,1.5161;2.2661,3.2731,1.4143;2.028,3.5284,-1.1829;.5137,3.0287,-1.9473;.5682,4.4926,-.9524;3.0793,1.6479,-.2387;1.1468,3.0777,3.6529;-.3608,2.5867,2.8692;1.0555,1.5368,2.797;2.1081,-2.5171,-.403;-3.5206,.9475,1.0837;-6.6198,-.3469,.3715;-6.6022,1.195,-.4668;-5.8626,1.0626,1.1455;-4.3513,.0254,-2.5882;-5.8947,-.6869,-2.0646;-4.3448,-1.5094,-1.7647; Optimization binapacryl CONF21 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 2 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 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (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 1 1 2 3 4 5 6 7 8 9 9 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 15 16 17 18 19 20 20 21 21 22 22 22 23 23 23 13 19 7 7 8 8 19 16 17 10 11 12 24 13 14 15 25 26 27 28 29 16 17 30 31 32 33 18 18 34 20 21 35 22 23 36 37 38 39 40 41 1.3665 1.4036 1.2207 1.2237 1.2247 1.2232 1.2035 1.48 1.4797 1.5206 1.5442 1.5385 1.0916 1.4044 1.3938 1.5306 1.0954 1.0966 1.0937 1.0927 1.0931 1.4064 1.3879 1.0812 1.0927 1.094 1.0936 1.3849 1.3853 1.0801 1.4553 1.3488 1.0827 1.5009 1.5056 1.0958 1.0959 1.0908 1.0928 1.0911 1.0926 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A70 13 2 2 3 4 4 5 10 10 10 11 11 12 9 9 13 9 9 9 15 15 25 9 9 9 27 27 28 1 1 10 10 10 17 11 11 11 31 31 32 7 7 13 8 8 14 16 16 17 1 1 6 19 19 21 20 20 22 21 21 21 36 36 37 21 21 21 39 39 40 1 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 19 3 16 16 5 17 17 11 12 24 12 24 24 13 14 14 15 25 26 25 26 26 27 28 29 28 29 29 10 16 16 17 30 30 31 32 33 32 33 33 13 18 18 14 18 18 17 34 34 6 20 20 21 35 35 22 23 23 36 37 38 37 38 38 39 40 41 40 41 41 119.2757 125.1845 117.0571 117.7264 124.9338 117.482 117.5841 111.1263 111.1693 107.5031 111.5506 107.3645 107.9109 121.4603 120.1846 118.3536 113.7037 107.7698 109.3016 109.6727 109.9666 106.129 111.6563 111.2252 110.0641 107.9478 107.5909 108.2147 117.5044 122.696 119.7813 120.5643 120.6698 118.7628 111.0226 111.0124 111.4797 107.9648 107.6693 107.5225 122.078 116.325 121.5767 119.2257 118.8493 121.925 117.7674 120.7671 121.4643 121.2434 109.2234 129.5268 123.4467 115.9056 120.6234 120.0397 123.8451 116.1124 109.8097 109.9846 112.7992 106.4176 108.7494 108.8691 110.9258 111.0021 110.8076 109.0635 105.6878 109.1966 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 19 19 13 13 2 2 3 3 4 4 5 5 11 11 12 12 24 24 10 10 10 12 12 12 24 24 24 10 10 10 11 11 11 24 24 24 9 9 14 14 9 9 13 13 9 9 9 25 25 25 26 26 26 1 1 10 10 10 10 30 30 7 7 13 13 8 8 14 14 1 1 6 6 19 19 35 35 20 20 20 23 23 23 20 20 20 22 22 22 1 1 1 1 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 13 13 19 19 16 16 16 16 17 17 17 17 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 10 16 6 20 13 18 13 18 14 18 14 18 13 14 13 14 13 14 15 25 26 15 25 26 15 25 26 27 28 29 27 28 29 27 28 29 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 7 18 7 18 8 18 8 18 17 34 17 34 16 34 16 34 21 35 21 35 22 23 22 23 36 37 38 36 37 38 39 40 41 39 40 41 123.1916 -58.3687 -6.1735 174.6612 149.0454 -32.5693 -32.9038 145.4815 -0.0261 179.8995 179.9194 -0.155 113.074 -66.4754 -122.0416 58.409 -4.1417 176.309 -60.5872 177.6239 62.705 174.7431 52.9542 -61.9646 56.713 -65.0759 -179.9948 -64.9682 55.6884 175.612 59.6774 -179.6659 -59.7424 177.379 -61.9643 57.9592 -2.2115 179.3013 177.3458 -1.1413 -178.8661 0.4845 1.5708 -179.0787 -177.8844 -57.7795 62.0717 -57.158 62.9469 -177.202 59.1872 179.2921 -60.8568 -0.5771 -178.8783 177.8283 -0.4729 179.5244 -0.3988 0.1616 -179.7616 -176.7614 2.8441 1.6327 -178.7619 178.8697 -0.7328 -1.2068 179.1906 -178.0541 0.1608 2.8711 -178.9139 178.7517 -0.6145 0.6177 -178.7486 -120.5971 122.6168 0.8705 58.8167 -57.9693 -179.7157 -60.2103 178.3662 56.8545 120.4006 -1.0229 -122.5346 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00036 0.00071 0.00229 0.00242 0.00295 0.00295 0.00399 0.00539 0.00569 0.00787 0.01299 0.01593 0.01612 0.01710 0.01881 0.01916 0.01997 0.02079 0.02506 0.02635 0.02769 0.02961 0.03702 0.03922 0.04288 0.04544 0.04571 0.04585 0.04627 0.04723 0.04860 0.05221 0.05395 0.05531 0.05593 0.05838 0.06891 0.07251 0.10881 0.10964 0.11131 0.11625 0.11929 0.11942 0.12150 0.12174 0.12208 0.12402 0.13754 0.13819 0.13979 0.14284 0.14672 0.14921 0.15142 0.15466 0.16032 0.16727 0.16937 0.17378 0.17613 0.17900 0.18905 0.20329 0.20887 0.21355 0.21704 0.22116 0.23071 0.23217 0.23756 0.24543 0.26234 0.26918 0.27788 0.28816 0.29372 0.30145 0.31149 0.32221 0.32255 0.32396 0.32680 0.33079 0.33125 0.33206 0.33312 0.33345 0.33402 0.33455 0.33831 0.33992 0.34163 0.34227 0.34328 0.34511 0.35098 0.36052 0.36551 0.36812 0.37412 0.38023 0.40135 0.40935 0.41858 0.44233 0.46085 0.47618 0.49219 0.51684 0.57305 0.58017 0.59777 0.61961 0.76757 0.77610 0.85929 Angle between quadratic step and forces= 76.67 degrees. 1 2 0.00017182 0.00000004 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 A70 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 2.58231 2.65246 2.30678 2.31240 2.31441 2.31159 2.27427 2.79687 2.79622 2.87359 2.91807 2.90727 2.06273 2.65387 2.63397 2.89245 2.07004 2.07230 2.06684 2.06494 2.06574 2.65772 2.62282 2.04317 2.06491 2.06729 2.06659 2.61700 2.61788 2.04104 2.75019 2.54881 2.04593 2.83636 2.84520 2.07084 2.07089 2.06135 2.06500 2.06190 2.06476 2.08175 2.18488 2.04303 2.05471 2.18051 2.05045 2.05223 1.93952 1.94027 1.87628 1.94693 1.87386 1.88340 2.11988 2.09762 2.06566 1.98450 1.88094 1.90767 1.91415 1.91928 1.85230 1.94877 1.94125 1.92098 1.88404 1.87782 1.88870 2.05084 2.14145 2.09058 2.10424 2.10609 2.07280 1.93771 1.93753 1.94569 1.88434 1.87918 1.87662 2.13066 2.03025 2.12191 2.08088 2.07431 2.12799 2.05543 2.10778 2.11995 2.11610 1.90631 2.26067 2.15455 2.02293 2.10528 2.09509 2.16150 2.02654 1.91654 1.91959 1.96872 1.85734 1.89803 1.90012 1.93602 1.93735 1.93396 1.90352 1.84460 1.90584 2.15010 -1.01873 -0.10775 3.04841 2.60133 -0.56844 -0.57428 2.53913 -0.00045 3.13984 3.14019 -0.00271 1.97351 -1.16021 -2.13003 1.01943 -0.07229 3.07717 -1.05745 3.10012 1.09441 3.04984 0.92423 -1.08149 0.98983 -1.13579 -3.14150 -1.13391 0.97195 3.06501 1.04157 -3.13576 -1.04270 3.09585 -1.08148 1.01158 -0.03860 3.12940 3.09527 -0.01992 -3.12180 0.00846 0.02742 -3.12551 -3.10467 -1.00844 1.08336 -0.99760 1.09863 -3.09276 1.03301 3.12924 -1.06215 -0.01007 -3.12202 3.10369 -0.00825 3.13329 -0.00696 0.00282 -3.13743 -3.08507 0.04964 0.02850 -3.11998 3.12187 -0.01279 -0.02106 3.12747 -3.10763 0.00281 0.05011 -3.12264 3.11981 -0.01073 0.01078 -3.11975 -2.10482 2.14007 0.01519 1.02655 -1.01176 -3.13663 -1.05087 3.11308 0.99230 2.10139 -0.01785 -2.13863 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00002 -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 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00000 -0.00002 -0.00019 -0.00024 0.00014 0.00011 -0.00003 -0.00003 -0.00003 -0.00002 0.00057 0.00057 0.00057 0.00057 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00010 -0.00008 -0.00008 -0.00009 -0.00007 -0.00007 -0.00008 -0.00007 -0.00007 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00010 -0.00005 -0.00011 -0.00006 0.00003 0.00005 0.00003 0.00006 -0.00007 -0.00007 -0.00007 -0.00008 -0.00008 -0.00008 -0.00008 -0.00008 -0.00008 0.00009 0.00009 0.00004 0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00003 0.00001 0.00004 -0.00004 -0.00006 -0.00004 -0.00006 0.00014 0.00011 0.00010 0.00008 -0.00003 -0.00003 -0.00000 -0.00001 -0.00008 -0.00008 -0.00008 -0.00008 -0.00008 -0.00008 0.00029 0.00025 0.00028 0.00029 0.00024 0.00028 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00002 -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 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00000 -0.00002 -0.00019 -0.00024 0.00014 0.00011 -0.00003 -0.00003 -0.00003 -0.00002 0.00057 0.00057 0.00057 0.00057 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00010 -0.00008 -0.00008 -0.00009 -0.00007 -0.00007 -0.00008 -0.00007 -0.00007 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00010 -0.00005 -0.00011 -0.00006 0.00003 0.00005 0.00003 0.00006 -0.00007 -0.00007 -0.00007 -0.00008 -0.00008 -0.00008 -0.00008 -0.00008 -0.00008 0.00009 0.00009 0.00004 0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00003 0.00001 0.00004 -0.00004 -0.00006 -0.00004 -0.00006 0.00014 0.00011 0.00010 0.00008 -0.00003 -0.00003 -0.00000 -0.00001 -0.00008 -0.00008 -0.00008 -0.00008 -0.00008 -0.00008 0.00029 0.00025 0.00028 0.00029 0.00024 0.00028 2.58232 2.65247 2.30679 2.31240 2.31441 2.31159 2.27427 2.79688 2.79624 2.87359 2.91807 2.90726 2.06274 2.65387 2.63398 2.89245 2.07004 2.07231 2.06685 2.06494 2.06574 2.65772 2.62282 2.04317 2.06492 2.06729 2.06660 2.61700 2.61789 2.04104 2.75020 2.54881 2.04593 2.83636 2.84520 2.07084 2.07090 2.06136 2.06499 2.06190 2.06477 2.08174 2.18490 2.04302 2.05470 2.18052 2.05044 2.05222 1.93953 1.94026 1.87629 1.94693 1.87387 1.88340 2.11990 2.09760 2.06566 1.98450 1.88093 1.90768 1.91414 1.91929 1.85230 1.94877 1.94124 1.92098 1.88404 1.87782 1.88870 2.05086 2.14142 2.09058 2.10424 2.10608 2.07281 1.93772 1.93753 1.94569 1.88434 1.87918 1.87662 2.13064 2.03027 2.12192 2.08088 2.07431 2.12799 2.05543 2.10778 2.11995 2.11611 1.90630 2.26067 2.15454 2.02294 2.10529 2.09509 2.16150 2.02655 1.91654 1.91960 1.96872 1.85734 1.89803 1.90012 1.93604 1.93736 1.93394 1.90354 1.84460 1.90582 2.14991 -1.01896 -0.10761 3.04852 2.60130 -0.56847 -0.57431 2.53911 0.00011 3.14040 3.14076 -0.00214 1.97351 -1.16021 -2.13003 1.01943 -0.07229 3.07717 -1.05754 3.10004 1.09432 3.04976 0.92415 -1.08156 0.98974 -1.13586 -3.14157 -1.13390 0.97195 3.06501 1.04157 -3.13575 -1.04270 3.09585 -1.08147 1.01158 -0.03870 3.12935 3.09516 -0.01998 -3.12177 0.00851 0.02745 -3.12545 -3.10474 -1.00851 1.08329 -0.99768 1.09855 -3.09284 1.03293 3.12916 -1.06223 -0.00998 -3.12193 3.10373 -0.00822 3.13331 -0.00694 0.00281 -3.13744 -3.08506 0.04967 0.02851 -3.11995 3.12183 -0.01285 -0.02110 3.12740 -3.10750 0.00292 0.05021 -3.12256 3.11978 -0.01075 0.01078 -3.11976 -2.10490 2.13998 0.01511 1.02646 -1.01184 -3.13671 -1.05058 3.11332 0.99258 2.10167 -0.01761 -2.13835 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001326 0.000172 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.904573e-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 1 1 2 3 4 5 6 7 8 9 9 9 9 10 10 11 11 11 12 12 12 13 14 14 15 15 15 16 17 18 19 20 20 21 21 22 22 22 23 23 23 13 19 7 7 8 8 19 16 17 10 11 12 24 13 14 15 25 26 27 28 29 16 17 30 31 32 33 18 18 34 20 21 35 22 23 36 37 38 39 40 41 1.3665 1.4036 1.2207 1.2237 1.2247 1.2232 1.2035 1.48 1.4797 1.5206 1.5442 1.5385 1.0916 1.4044 1.3938 1.5306 1.0954 1.0966 1.0937 1.0927 1.0931 1.4064 1.3879 1.0812 1.0927 1.094 1.0936 1.3849 1.3853 1.0801 1.4553 1.3488 1.0827 1.5009 1.5056 1.0958 1.0959 1.0908 1.0928 1.0911 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A70 13 2 2 3 4 4 5 10 10 10 11 11 12 9 9 13 9 9 9 15 15 25 9 9 9 27 27 28 1 1 10 10 10 17 11 11 11 31 31 32 7 7 13 8 8 14 16 16 17 1 1 6 19 19 21 20 20 22 21 21 21 36 36 37 21 21 21 39 39 40 1 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 19 3 16 16 5 17 17 11 12 24 12 24 24 13 14 14 15 25 26 25 26 26 27 28 29 28 29 29 10 16 16 17 30 30 31 32 33 32 33 33 13 18 18 14 18 18 17 34 34 6 20 20 21 35 35 22 23 23 36 37 38 37 38 38 39 40 41 40 41 41 119.2757 125.1845 117.0571 117.7264 124.9338 117.482 117.5841 111.1263 111.1693 107.5031 111.5506 107.3645 107.9109 121.4603 120.1846 118.3536 113.7037 107.7698 109.3016 109.6727 109.9666 106.129 111.6563 111.2252 110.0641 107.9478 107.5909 108.2147 117.5044 122.696 119.7813 120.5643 120.6698 118.7628 111.0226 111.0124 111.4797 107.9648 107.6693 107.5225 122.078 116.325 121.5767 119.2257 118.8493 121.925 117.7674 120.7671 121.4643 121.2434 109.2234 129.5268 123.4467 115.9056 120.6234 120.0397 123.8451 116.1124 109.8097 109.9846 112.7992 106.4176 108.7494 108.8691 110.9258 111.0021 110.8076 109.0635 105.6878 109.1966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 13 13 2 2 3 3 4 4 5 5 11 11 12 12 24 24 10 10 10 12 12 12 24 24 24 10 10 10 11 11 11 24 24 24 9 9 14 14 9 9 13 13 9 9 9 25 25 25 26 26 26 1 1 10 10 10 10 30 30 7 7 13 13 8 8 14 14 1 1 6 6 19 19 35 35 20 20 20 23 23 23 20 20 20 22 22 1 1 1 1 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 13 13 19 19 16 16 16 16 17 17 17 17 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 10 16 6 20 13 18 13 18 14 18 14 18 13 14 13 14 13 14 15 25 26 15 25 26 15 25 26 27 28 29 27 28 29 27 28 29 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 7 18 7 18 8 18 8 18 17 34 17 34 16 34 16 34 21 35 21 35 22 23 22 23 36 37 38 36 37 38 39 40 41 39 40 123.1916 -58.3687 -6.1735 174.6612 149.0454 -32.5693 -32.9038 145.4815 -0.0261 179.8995 179.9194 -0.155 113.074 -66.4754 -122.0416 58.409 -4.1417 176.309 -60.5872 177.6239 62.705 174.7431 52.9542 -61.9646 56.713 -65.0759 -179.9948 -64.9682 55.6884 175.612 59.6774 -179.6659 -59.7424 177.379 -61.9643 57.9592 -2.2115 179.3013 177.3458 -1.1413 -178.8661 0.4845 1.5708 -179.0787 -177.8844 -57.7795 62.0717 -57.158 62.9469 -177.202 59.1872 179.2921 -60.8568 -0.5771 -178.8783 177.8283 -0.4729 179.5244 -0.3988 0.1616 -179.7616 -176.7614 2.8441 1.6327 -178.7619 178.8697 -0.7328 -1.2068 179.1906 -178.0541 0.1608 2.8711 -178.9139 178.7517 -0.6145 0.6177 -178.7486 -120.5971 122.6168 0.8705 58.8167 -57.9693 -179.7157 -60.2103 178.3662 56.8545 120.4006 -1.0229 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 637 A 614 A 614 972 637 85 85 2004.3740360633 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 -0.0448935910 0.000000 4.053342 0.000000 2.750827 2.169993 0.000000 6.258740 6.212417 6.910827 0.000000 6.286213 4.864691 6.051731 2.170728 0.000000 2.273958 3.512045 3.074850 7.000572 6.662373 0.000000 2.932450 1.220696 1.223669 5.974803 4.985089 2.930744 0.000000 5.612171 5.047378 5.894166 1.224732 1.223243 6.213548 4.899386 0.000000 2.830767 6.062537 5.289106 5.073020 6.076574 4.369365 5.077841 4.998992 0.000000 2.368985 4.706957 4.239674 4.118970 4.729822 3.747957 3.803314 3.762346 1.520640 0.000000 3.830516 7.029643 6.071725 5.307818 6.539629 5.723888 5.980600 5.421140 1.544175 2.527742 0.000000 3.977586 6.897278 6.445401 5.176390 6.449119 4.914600 6.069724 5.320207 1.538459 2.523661 2.548842 0.000000 1.366500 3.544649 2.871404 4.927686 4.939037 2.703633 2.525748 4.246709 2.552196 1.404368 3.572002 3.634308 0.000000 3.635912 4.911157 4.940124 2.725390 3.562035 4.712011 4.243343 2.474132 2.527145 1.393836 3.139792 3.067687 2.402971 0.000000 3.701858 6.822407 5.541839 5.915319 6.812548 5.898430 5.687023 5.835660 2.574409 3.058519 1.530617 3.927987 3.631686 3.760460 0.000000 2.433435 2.307436 2.317994 4.686410 4.100306 2.986787 1.480041 3.726818 3.837828 2.431515 4.746803 4.783987 1.406407 2.764980 4.677960 0.000000 4.132778 4.101239 4.623649 2.315611 2.315620 4.855057 3.705012 1.479697 3.807976 2.415906 4.423680 4.358332 2.767061 1.387935 4.770623 2.371609 0.000000 3.696319 2.732709 3.467508 3.556917 2.717625 4.133762 2.434386 2.467139 4.349822 2.829396 5.118801 5.094931 2.436303 2.424667 5.192013 1.384858 1.385324 0.000000 1.403621 3.967440 2.830038 7.178728 7.006459 1.203492 3.067472 6.451208 3.871411 3.466738 5.061191 4.689771 2.390267 4.656453 5.045850 3.048053 4.999424 4.360620 0.000000 2.330948 5.065249 3.534518 8.505715 8.383204 2.407454 4.153449 7.811363 4.673505 4.599971 5.667093 5.535529 3.616450 5.896385 5.463961 4.345048 6.340745 5.704640 1.455338 0.000000 3.617295 5.691026 4.346516 9.645870 9.410366 2.971668 4.979660 8.910760 5.892351 5.832265 6.948117 6.585815 4.822382 7.092978 6.790000 5.394837 7.464096 6.737485 2.470014 1.348773 0.000000 4.782362 6.999260 5.451721 10.971857 10.788060 4.464673 6.256656 10.264572 6.916378 7.036578 7.794354 7.648248 6.083532 8.355037 7.499952 6.721011 8.799178 8.090817 3.839391 2.469588 1.500939 0.000000 4.366411 5.537483 4.727252 9.861244 9.456993 2.863794 5.118612 9.068061 6.603333 6.367729 7.847076 7.084646 5.323293 7.490166 7.855953 5.655541 7.700710 6.889272 2.989698 2.519542 1.505614 2.551263 0.000000 2.304623 6.051979 4.999339 6.053925 6.849107 3.895280 4.996880 5.850719 1.091551 2.121853 2.140576 2.142718 2.587906 3.397033 2.761050 3.989824 4.536670 4.801344 3.205442 3.766853 4.964400 5.899587 5.793879 0.000000 4.513245 7.986764 6.938669 6.185899 7.552494 6.330955 6.918870 6.402504 2.148697 3.456171 1.095419 2.703395 4.466770 4.112334 2.161393 5.726569 5.445254 6.158940 5.621001 6.044621 7.254780 7.968461 8.211658 2.473124 0.000000 4.579378 7.301238 6.595284 4.564797 6.036558 6.359663 6.346301 4.874957 2.169446 2.786112 1.096616 2.799311 4.022446 2.876111 2.166027 4.999278 4.135430 5.072157 5.831906 6.589593 7.878570 8.801626 8.685846 3.049056 1.752121 0.000000 4.743276 7.226121 6.997025 4.457494 5.993343 5.662316 6.485400 4.816622 2.192036 2.833815 2.813978 1.093727 4.128188 2.855301 4.271458 5.090783 4.124325 5.107412 5.539054 6.499421 7.575913 8.686230 8.012349 3.067542 3.043442 2.620616 0.000000 3.895266 6.533839 6.269232 5.406888 6.450561 4.306451 5.817983 5.416790 2.185891 2.754311 3.504633 1.092718 3.588021 3.328268 4.747715 4.631875 4.419939 4.991647 4.304524 5.234904 6.148099 7.304219 6.442105 2.504710 3.717890 3.798819 1.768285 0.000000 4.602799 7.852045 7.227458 6.134636 7.510848 5.586068 6.971079 6.361240 2.171574 3.468881 2.790113 1.093141 4.503946 4.097488 4.191757 5.747550 5.422141 6.147753 5.250581 5.865791 6.851641 7.758550 7.440836 2.461772 2.492518 3.157763 1.764613 1.770801 0.000000 4.519729 5.961795 6.004642 2.388453 3.865726 5.633960 5.323162 2.652992 2.737060 2.156199 3.044776 2.920710 3.393333 1.081199 3.933298 3.845601 2.130614 3.388688 5.560607 6.743290 7.946632 9.169897 8.369273 3.776525 3.891959 2.456624 2.352292 3.377667 3.861059 0.000000 4.767637 7.759468 6.453744 6.408943 7.425271 6.983697 6.635690 6.451962 3.520023 4.059206 2.176413 4.719138 4.686135 4.568877 1.092705 5.648346 5.546898 6.053450 6.105828 6.434382 7.743395 8.344508 8.871527 3.753622 2.492705 2.510423 4.936114 5.636153 4.852435 4.574209 0.000000 3.329225 6.810059 5.267107 6.782377 7.511650 5.557538 5.614823 6.584776 2.823549 3.414002 2.177233 4.220129 3.667221 4.404633 1.093961 4.807279 5.376513 5.578604 4.560066 4.718179 6.005051 6.577539 7.187870 2.565214 2.529884 3.080257 4.797164 4.915210 4.370405 4.730157 1.768656 0.000000 3.454429 6.018366 4.834004 5.347514 5.992733 5.627192 4.920266 5.119212 2.863343 2.761173 2.182794 4.302979 3.144084 3.296735 1.093595 3.940893 4.059475 4.369718 4.854407 5.433590 6.780434 7.597714 7.761966 3.153208 3.079872 2.528197 4.555392 5.002751 4.799159 3.650107 1.765038 1.764396 0.000000 4.577881 2.462863 3.740818 3.902781 2.427106 4.733462 2.624722 2.689331 5.429710 3.909377 6.166776 6.133348 3.416083 3.406664 6.162778 2.148180 2.155842 1.080070 5.086580 6.409729 7.342196 8.702408 7.364156 5.861003 7.218967 6.070665 6.096068 5.973555 7.197850 4.279812 6.976789 6.546055 5.270812 0.000000 2.416192 5.624427 3.821591 8.648718 8.660223 3.298042 4.578831 8.020756 4.522246 4.633610 5.254691 5.552925 3.779465 5.980743 4.856270 4.656507 6.542390 6.007430 2.160307 1.082662 2.116375 2.677039 3.501768 3.554587 5.563256 6.245186 6.525670 5.458374 5.781974 6.767374 5.737891 3.982389 4.921637 6.774641 0.000000 5.447074 7.109995 5.598395 11.595578 11.230136 4.982188 6.478155 10.806666 7.796632 7.772715 8.665544 8.590572 6.698810 9.045568 8.267256 7.156546 9.359109 8.522602 4.461661 3.184576 2.137409 1.095841 2.805966 6.814786 8.908017 9.651413 9.602986 8.225487 8.765880 9.920870 9.100353 7.349845 8.266838 9.026947 3.433360 0.000000 5.484388 7.811461 6.397574 11.567686 11.484017 4.989054 7.107068 10.916045 7.353771 7.611050 8.281767 7.903468 6.767768 8.939246 8.134560 7.481562 9.459409 8.825016 4.483120 3.197843 2.139638 1.095870 2.802436 6.315091 8.346283 9.300700 8.968682 7.496064 7.907251 9.694796 8.975778 7.212602 8.331196 9.468589 3.458588 1.755174 0.000000 4.713377 7.333166 5.560794 10.964756 10.894611 4.912492 6.457961 10.310201 6.696675 6.940628 7.382878 7.545451 6.069478 8.296435 6.957449 6.822107 8.831549 8.200554 4.059192 2.603928 2.170619 1.090821 3.499557 5.650101 7.496829 8.428111 8.588486 7.354473 7.584254 9.067289 7.712326 5.963576 7.128216 8.873787 2.345658 1.777417 1.778769 0.000000 4.364118 5.691207 5.129290 9.474206 9.202815 2.632666 5.301190 8.756484 6.243276 6.075934 7.594973 6.503380 5.193076 7.152014 7.816253 5.608218 7.430251 6.749709 2.996825 2.857918 2.153188 3.284232 1.092751 5.492147 7.917774 8.387910 7.412196 5.753205 6.843504 7.960319 8.859917 7.229687 7.779290 7.277606 3.875981 3.747570 3.306843 4.159359 0.000000 5.414713 6.434861 5.639119 10.941736 10.500024 3.942584 6.091836 10.140097 7.626616 7.448135 8.846640 8.068233 6.407247 8.579458 8.829692 6.716224 8.782808 7.944930 4.058186 3.403662 2.152892 2.578457 1.091108 6.776260 9.155319 9.715035 9.017427 7.408597 8.356625 9.450799 9.820683 8.104547 8.768364 8.375891 4.268448 2.564366 2.568170 3.656048 1.778616 0.000000 4.300587 4.664531 4.079263 9.483736 8.860636 2.590968 4.405707 8.595783 6.739467 6.255641 7.994999 7.300206 5.082449 7.261292 7.941789 5.145941 7.278730 6.327083 2.945350 2.835957 2.151620 3.296206 1.092626 6.042512 8.492105 8.756805 8.144309 6.650824 7.798816 8.210655 8.974986 7.356884 7.697465 6.671639 3.850835 3.330127 3.754209 4.169847 1.741730 1.779984 0.000000 C15H18N2O6 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 0 304.17029999999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;7;8;1;2;3;4;5;6;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0977,.5182,.428;-.1814,-3.4301,.4057;-1.2669,-1.9701,1.5885;5.0189,-.2097,-.6808;4.5004,-2.2668,-.2207;-1.9345,-.8402,-1.1922;-.3754,-2.2972,.8167;4.2201,-1.086,-.3743;.7477,2.5101,-.3721;1.1324,1.0536,-.1652;1.3947,3.4143,.6995;1.0975,2.9805,-1.7945;.1816,.0904,.2098;2.4544,.6466,-.3376;.9764,3.0683,2.1307;.5735,-1.2498,.3772;2.81,-.6849,-.1737;1.8821,-1.6539,.1716;-2.1483,-.0582,-.3028;-3.4156,.4621,.1884;-4.615,.0698,-.288;-5.8767,.6368,.2944;-4.7896,-.9402,-1.3909;-.3346,2.5842,-.2506;1.1178,4.45,.4746;2.4861,3.3634,.6058;2.1774,2.9746,-1.9674;.6323,2.3407,-2.5483;.7437,4.0032,-1.9489;3.2196,1.3596,-.6114;1.429,3.7566,2.8486;-.1099,3.126,2.2466;1.2833,2.0548,2.4036;2.1646,-2.6902,.2846;-3.3511,1.1782,.9978;-6.494,-.1719,.7016;-6.4713,1.1139,-.4929;-5.6877,1.3652,1.0841;-4.3059,-.6016,-2.3104;-5.8467,-1.1223,-1.5905;-4.3049,-1.8847,-1.1325; 0.3749056 0.1680231 0.1322075 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= 614 RedAO= T EigKep= 1.15D-06 NBF= 614 NBsUse= 611 1.00D-06 EigRej= 7.81D-07 NBFU= 611 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= 628 628 628 628 628 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1143.46102070063 -1143.46102070078 -0.000000000150 -1143.46102070 2 1.139057305776e+03 -6.679259300534e+03 2.392411831585e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414753940 LenY= 1414347534 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 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= 770000000 NMat= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 75.22% of shell-pairs survive, threshold= 0.20 IRatSp=75. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 4.47D-14 1.00D-09 XBig12= 3.36D+02 7.96D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 4.47D-14 1.00D-09 XBig12= 1.97D+02 3.57D+00. 123 vectors produced by pass 2 Test12= 4.47D-14 1.00D-09 XBig12= 1.38D+00 1.06D-01. 123 vectors produced by pass 3 Test12= 4.47D-14 1.00D-09 XBig12= 8.63D-03 8.23D-03. 123 vectors produced by pass 4 Test12= 4.47D-14 1.00D-09 XBig12= 3.25D-05 4.71D-04. 111 vectors produced by pass 5 Test12= 4.47D-14 1.00D-09 XBig12= 4.98D-08 1.78D-05. 46 vectors produced by pass 6 Test12= 4.47D-14 1.00D-09 XBig12= 6.55D-11 8.41D-07. 3 vectors produced by pass 7 Test12= 4.47D-14 1.00D-09 XBig12= 8.67D-14 3.17D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 775 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.672 -2.092 228.156 -11.113 0.755 157.824 413.757 -4.419 376.232 -32.343 6.201 248.562 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT70131.300S Tue Oct 8 08:35:48 2024 -19.20183 -19.17731 -19.17584 -19.17534 -19.17515 -19.13816 -14.57276 -14.57088 -10.33039 -10.29442 -10.26981 -10.26332 -10.23341 -10.23210 -10.22948 -10.22775 -10.20531 -10.19657 -10.19458 -10.18804 -10.18345 -10.18112 -10.17248 -1.25645 -1.25393 -1.14302 -1.08245 -1.08058 -1.06043 -0.92997 -0.85752 -0.85576 -0.84684 -0.80022 -0.76688 -0.74886 -0.73760 -0.72443 -0.71920 -0.67393 -0.65612 -0.64218 -0.60676 -0.59253 -0.57893 -0.57521 -0.56164 -0.55820 -0.55238 -0.54586 -0.53081 -0.52998 -0.51754 -0.50984 -0.49064 -0.48194 -0.47527 -0.46662 -0.46379 -0.45299 -0.44819 -0.44105 -0.43827 -0.42668 -0.41486 -0.41205 -0.40681 -0.39957 -0.39367 -0.38403 -0.37980 -0.36491 -0.36071 -0.35626 -0.34797 -0.33541 -0.33498 -0.33368 -0.32986 -0.32219 -0.31656 -0.31105 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2.51581 2.53127 2.55308 2.56177 2.56857 2.57135 2.58350 2.58722 2.58839 2.59996 2.62567 2.63964 2.64338 2.65694 2.65822 2.67228 2.68407 2.69343 2.69569 2.70320 2.71803 2.73498 2.74326 2.76859 2.77130 2.78188 2.79906 2.80893 2.81263 2.82315 2.82573 2.83392 2.84010 2.84799 2.85472 2.86465 2.86878 2.87819 2.88186 2.89361 2.89731 2.90282 2.91666 2.92719 2.93202 2.94705 2.95900 2.97150 2.99330 3.00297 3.02485 3.04888 3.04984 3.07103 3.08928 3.10558 3.12318 3.12809 3.17652 3.18101 3.19539 3.20785 3.23417 3.25128 3.26081 3.29291 3.29914 3.31639 3.33897 3.35688 3.36784 3.36881 3.39336 3.40072 3.45784 3.46858 3.53751 3.56133 3.58639 3.62240 3.63660 3.65403 3.68440 3.70043 3.71971 3.75946 3.76920 3.77235 3.77567 3.78505 3.79668 3.80571 3.81172 3.81490 3.81587 3.81712 3.84945 3.85761 3.90822 3.94331 4.04272 4.05118 4.10371 4.12619 4.18021 4.21706 4.27713 4.32178 4.36276 4.43209 4.51879 4.54721 4.69053 4.73458 4.82919 4.98501 5.00696 5.03237 5.09183 5.10238 5.11265 5.13509 5.14926 5.16678 5.21551 5.29164 5.41343 5.67530 5.73894 5.75521 5.94117 6.25111 6.26124 23.52374 23.68683 23.82654 23.88263 23.88947 23.89726 23.91278 23.92808 23.96558 23.96752 23.99040 24.00750 24.05931 24.14146 24.18335 35.38788 35.41680 49.88209 49.88963 49.95849 49.98434 49.99250 50.02157 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 O O N N 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 0.070927 0.034771 0.058795 0.016634 0.019268 -0.101809 -0.193692 -0.250574 0.128552 1.484836 -0.265764 -0.629952 -0.017596 -1.043394 -0.526517 0.212805 -0.211512 -0.144893 -1.005255 0.623607 0.417270 -0.653581 -0.830321 0.158494 0.139690 0.141558 0.147422 0.154169 0.144418 0.171937 0.148738 0.142233 0.140841 0.195871 0.134821 0.167008 0.162356 0.146850 0.177515 0.147563 0.185910 -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 23 O O O O O O N N C C C C C C C C C C C C C C C 0.070927 0.034771 0.058795 0.016634 0.019268 -0.101809 -0.193692 -0.250574 0.287045 1.484836 0.015484 -0.183942 -0.017596 -0.871457 -0.094705 0.212805 -0.211512 0.050977 -1.005255 0.758429 0.417270 -0.177367 -0.319332 -0.00000 -2.07532581e+00 2.26821367e+00 4.44042572e-03 3.00671938e+02 -2.09213800e+00 2.28155926e+02 -1.11128258e+01 7.54579124e-01 1.57824096e+02 -3.8218 -1.3506 -0.0009 -0.0007 -0.0005 1.6433 14.5014 24.6478 32.2941 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 14.4616 24.6470 32.2931 37.2171 42.3533 59.4810 62.2083 83.7758 102.1163 121.3148 127.4073 140.3804 159.5860 165.8678 169.3051 198.1069 219.5202 224.8345 237.1648 251.2910 261.0417 291.2638 310.1395 344.1961 353.9536 376.6697 387.7385 404.0496 431.0728 465.8534 480.2635 491.8165 519.8235 533.5549 560.9428 588.3279 657.4225 716.3686 720.2586 730.2402 745.0391 765.5181 779.6463 811.2445 818.2046 828.7409 851.2053 857.9111 863.2285 926.7765 935.5298 941.7708 948.6633 952.9688 976.7270 989.0917 998.4356 1022.9506 1029.9891 1072.2838 1097.5046 1102.6692 1117.1555 1122.1303 1132.5086 1175.7950 1207.2713 1217.2679 1244.5921 1269.6239 1289.1873 1330.9923 1341.6915 1364.7638 1380.2265 1382.3428 1385.8381 1398.6124 1407.8382 1412.8945 1418.7933 1422.6655 1451.0693 1476.6356 1477.5623 1480.7273 1484.8537 1491.3829 1491.7645 1500.6423 1503.4742 1504.2258 1508.0272 1581.2738 1595.9568 1634.6224 1648.5842 1674.2438 1794.3174 3011.9009 3013.1449 3024.2821 3025.1930 3037.7597 3042.3456 3060.2798 3070.8210 3087.4106 3093.0222 3094.4960 3095.0261 3097.8109 3111.4159 3115.8107 3189.6900 3216.4896 3237.2992 3.1662 4.8223 3.6872 4.1599 12.7637 3.7764 5.6372 2.4627 1.8790 3.4852 3.0292 4.4075 3.6949 6.7009 2.5000 4.6264 2.0892 1.5438 1.1088 3.6939 1.4698 3.8693 5.9802 7.2628 9.4539 3.7113 3.8863 4.9729 5.0630 3.3810 4.1244 2.4553 5.0219 5.8672 4.2988 4.0843 4.7547 8.6023 4.0929 4.3549 6.5477 8.9383 3.2218 3.3999 3.0572 2.6113 2.8290 2.3613 2.3329 3.4834 2.2584 2.7596 2.0734 3.1081 1.2425 1.3241 1.4492 1.5515 3.1000 1.9155 1.7463 1.9681 2.1453 2.0244 1.8133 2.3473 3.1999 3.0926 1.9197 2.4041 1.4640 1.6712 1.9831 13.4257 4.6780 1.3773 1.7427 1.8555 1.3784 1.1981 1.2192 1.2378 3.6043 1.1768 1.0477 1.0494 2.5553 1.0934 1.0651 1.0762 1.0648 1.0485 1.0725 12.4534 10.3382 7.6216 9.3009 6.5856 11.3174 1.0605 1.0376 1.0353 1.0356 1.0353 1.0992 1.0985 1.0893 1.1024 1.1015 1.0984 1.0987 1.1016 1.1018 1.1040 1.0907 1.0907 1.0921 0.0004 0.0017 0.0023 0.0034 0.0135 0.0079 0.0129 0.0102 0.0115 0.0302 0.0290 0.0512 0.0554 0.1086 0.0422 0.1070 0.0593 0.0460 0.0367 0.1374 0.0590 0.1934 0.3389 0.5070 0.6978 0.3102 0.3442 0.4783 0.5543 0.4323 0.5605 0.3499 0.7995 0.9841 0.7970 0.8329 1.2108 2.6010 1.2510 1.3682 2.1414 3.0862 1.1538 1.3183 1.2059 1.0567 1.2077 1.0240 1.0243 1.7628 1.1646 1.4421 1.0994 1.6630 0.6984 0.7632 0.8512 0.9565 1.9376 1.2976 1.2393 1.4099 1.5775 1.5018 1.3703 1.9120 2.7479 2.6999 1.7520 2.2832 1.4336 1.7443 2.1033 14.7333 5.2507 1.5507 1.9720 2.1384 1.6096 1.4092 1.4459 1.4761 4.4715 1.5118 1.3477 1.3556 3.3194 1.4329 1.3965 1.4279 1.4181 1.3977 1.4370 18.3464 15.5144 11.9986 14.8935 10.8764 21.4682 5.6682 5.5504 5.5792 5.5841 5.6291 5.9945 6.0612 6.0522 6.1911 6.2088 6.1969 6.2007 6.2286 6.2844 6.3150 6.5381 6.6485 6.7437 0.0058 0.7165 0.0772 0.6464 0.0478 0.4799 0.4702 0.6210 0.6735 0.7772 2.9065 1.2357 2.8840 1.6003 0.2890 0.7285 1.5174 0.2964 0.0285 3.2978 0.2706 1.1596 5.2107 2.8878 0.6840 0.0493 2.5396 4.0562 1.5445 0.1382 3.2046 4.2234 7.1265 2.5812 0.7394 0.9571 0.4457 10.1465 3.4244 12.4808 5.9255 6.6636 22.6292 40.3002 18.5742 10.0549 7.1638 10.4618 25.0153 1.1022 8.5331 80.8141 62.1591 241.2948 1.4629 5.4001 54.6300 6.5212 0.5821 208.9704 2.4219 40.5686 260.4898 248.1546 115.5628 6.2622 45.5582 156.0705 26.1893 22.5713 23.9491 5.1153 6.5557 476.5932 130.0631 0.4371 56.5367 10.2350 38.4165 1.4075 0.3770 10.1049 7.2469 65.3894 3.7901 20.2686 23.8316 7.3070 4.1652 3.7218 16.6704 2.1623 10.4311 177.5490 252.8790 116.6357 84.2924 251.2648 181.9373 21.2515 11.4367 32.3054 13.6379 9.5647 12.9304 8.5722 0.8713 16.2515 34.5939 2.7282 60.5449 29.0518 13.7215 31.1338 2.6597 3.4143 23.1180 -0.02 -0.02 0.03 0.00 -0.01 -0.03 -0.02 -0.04 -0.01 -0.02 0.03 0.03 -0.01 0.02 -0.00 0.01 0.02 -0.01 -0.01 -0.02 -0.01 -0.01 0.02 0.02 -0.03 0.00 0.06 -0.02 0.00 0.05 0.11 0.04 -0.06 -0.20 -0.07 -0.01 -0.02 -0.01 0.03 -0.02 0.01 0.04 0.30 0.08 0.01 -0.01 -0.01 0.01 -0.01 0.01 0.02 -0.01 0.00 0.01 -0.01 -0.01 0.00 -0.02 -0.02 -0.00 -0.01 -0.01 -0.04 -0.02 -0.03 -0.04 0.01 0.02 -0.07 -0.01 0.02 0.19 0.08 0.03 -0.06 0.10 0.04 -0.20 -0.22 -0.12 -0.15 -0.32 -0.08 0.08 -0.18 -0.06 -0.00 -0.02 0.02 0.05 0.39 0.11 -0.08 0.32 0.08 0.14 0.34 0.10 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;7;8;1;2;3;4;5;6;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2382,.4926,.4343;-.2202,-3.3087,-.5369;-1.3704,-2.2085,.938;4.9195,.1795,-.6415;4.4436,-1.937,-.7196;-2.0014,-.4376,-1.4952;-.4529,-2.3169,.1356;4.1366,-.7606,-.5846;.5736,2.6556,.2057;.9908,1.2009,.0571;1.1718,3.2781,1.4859;.9444,3.4705,-1.0455;.0565,.1569,.1544;2.3264,.8747,-.172;.7291,2.5803,2.7743;.4788,-1.1753,-.0035;2.7123,-.4488,-.3322;1.8018,-1.4907,-.2644;-2.2561,.0953,-.4466;-3.5476,.4533,.1208;-4.7249,.1685,-.4725;-6.0142,.5492,.1951;-4.8476,-.5398,-1.7955;-.5127,2.6766,.3101;.8737,4.3318,1.5161;2.2661,3.2731,1.4143;2.028,3.5284,-1.1829;.5137,3.0287,-1.9473;.5682,4.4926,-.9524;3.0793,1.6479,-.2387;1.1468,3.0777,3.6529;-.3608,2.5867,2.8692;1.0555,1.5368,2.797;2.1081,-2.5171,-.403;-3.5206,.9475,1.0837;-6.6198,-.3469,.3715;-6.6022,1.195,-.4668;-5.8626,1.0626,1.1455;-4.3513,.0254,-2.5882;-5.8947,-.6869,-2.0646;-4.3448,-1.5094,-1.7647; Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C15H18N2O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.17029999999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;7;8;1;2;3;4;5;6;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2382,.4926,.4343;-.2202,-3.3087,-.5369;-1.3704,-2.2085,.938;4.9195,.1795,-.6415;4.4436,-1.937,-.7196;-2.0014,-.4376,-1.4952;-.4529,-2.3169,.1356;4.1366,-.7606,-.5846;.5736,2.6556,.2057;.9908,1.2009,.0571;1.1718,3.2781,1.4859;.9445,3.4705,-1.0455;.0565,.1569,.1544;2.3264,.8747,-.172;.7291,2.5803,2.7743;.4788,-1.1753,-.0035;2.7123,-.4488,-.3322;1.8018,-1.4907,-.2644;-2.2561,.0953,-.4466;-3.5476,.4533,.1208;-4.7249,.1685,-.4725;-6.0142,.5492,.1951;-4.8476,-.5398,-1.7955;-.5127,2.6766,.3101;.8737,4.3318,1.5161;2.2661,3.2731,1.4143;2.028,3.5284,-1.1829;.5137,3.0287,-1.9473;.5682,4.4926,-.9524;3.0793,1.6479,-.2387;1.1468,3.0777,3.6529;-.3608,2.5867,2.8692;1.0555,1.5368,2.797;2.1081,-2.5171,-.403;-3.5206,.9475,1.0837;-6.6198,-.3469,.3715;-6.6022,1.195,-.4668;-5.8626,1.0626,1.1455;-4.3513,.0254,-2.5882;-5.8947,-.6869,-2.0646;-4.3448,-1.5094,-1.7647; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction binapacryl CONF21 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 2 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 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 637 A 614 A 614 972 637 85 85 2004.3740360633 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 -0.0448935910 0.000000 4.053342 0.000000 2.750827 2.169993 0.000000 6.258740 6.212417 6.910827 0.000000 6.286213 4.864691 6.051731 2.170728 0.000000 2.273958 3.512045 3.074850 7.000572 6.662373 0.000000 2.932450 1.220696 1.223669 5.974803 4.985089 2.930744 0.000000 5.612171 5.047378 5.894166 1.224732 1.223243 6.213548 4.899386 0.000000 2.830767 6.062537 5.289106 5.073020 6.076574 4.369365 5.077841 4.998992 0.000000 2.368985 4.706957 4.239674 4.118970 4.729822 3.747957 3.803314 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8.296435 6.957449 6.822107 8.831549 8.200554 4.059192 2.603928 2.170619 1.090821 3.499557 5.650101 7.496829 8.428111 8.588486 7.354473 7.584254 9.067289 7.712326 5.963576 7.128216 8.873787 2.345658 1.777417 1.778769 0.000000 4.364118 5.691207 5.129290 9.474206 9.202815 2.632666 5.301190 8.756484 6.243276 6.075934 7.594973 6.503380 5.193076 7.152014 7.816253 5.608218 7.430251 6.749709 2.996825 2.857918 2.153188 3.284232 1.092751 5.492147 7.917774 8.387910 7.412196 5.753205 6.843504 7.960319 8.859917 7.229687 7.779290 7.277606 3.875981 3.747570 3.306843 4.159359 0.000000 5.414713 6.434861 5.639119 10.941736 10.500024 3.942584 6.091836 10.140097 7.626616 7.448135 8.846640 8.068233 6.407247 8.579458 8.829692 6.716224 8.782808 7.944930 4.058186 3.403662 2.152892 2.578457 1.091108 6.776260 9.155319 9.715035 9.017427 7.408597 8.356625 9.450799 9.820683 8.104547 8.768364 8.375891 4.268448 2.564366 2.568170 3.656048 1.778616 0.000000 4.300587 4.664531 4.079263 9.483736 8.860636 2.590968 4.405707 8.595783 6.739467 6.255641 7.994999 7.300206 5.082449 7.261292 7.941789 5.145941 7.278730 6.327083 2.945350 2.835957 2.151620 3.296206 1.092626 6.042512 8.492105 8.756805 8.144309 6.650824 7.798816 8.210655 8.974986 7.356884 7.697465 6.671639 3.850835 3.330127 3.754209 4.169847 1.741730 1.779984 0.000000 C15H18N2O6 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 0 304.17029999999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;7;8;1;2;3;4;5;6;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0977,.5182,.428;-.1814,-3.4301,.4057;-1.2669,-1.9701,1.5885;5.0189,-.2097,-.6808;4.5004,-2.2668,-.2207;-1.9345,-.8402,-1.1922;-.3754,-2.2972,.8167;4.2201,-1.086,-.3743;.7477,2.5101,-.3721;1.1324,1.0536,-.1652;1.3947,3.4143,.6995;1.0975,2.9805,-1.7945;.1816,.0904,.2098;2.4544,.6466,-.3376;.9764,3.0683,2.1307;.5735,-1.2498,.3772;2.81,-.6849,-.1737;1.8821,-1.6539,.1716;-2.1483,-.0582,-.3028;-3.4156,.4621,.1884;-4.615,.0698,-.288;-5.8767,.6368,.2944;-4.7896,-.9402,-1.3909;-.3346,2.5842,-.2506;1.1178,4.45,.4746;2.4861,3.3634,.6058;2.1774,2.9746,-1.9674;.6323,2.3407,-2.5483;.7437,4.0032,-1.9489;3.2196,1.3596,-.6114;1.429,3.7566,2.8486;-.1099,3.126,2.2466;1.2833,2.0548,2.4036;2.1646,-2.6902,.2846;-3.3511,1.1782,.9978;-6.494,-.1719,.7016;-6.4713,1.1139,-.4929;-5.6877,1.3652,1.0841;-4.3059,-.6016,-2.3104;-5.8467,-1.1223,-1.5905;-4.3049,-1.8847,-1.1325; 0.3749056 0.1680231 0.1322075 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= 614 RedAO= T EigKep= 1.15D-06 NBF= 614 NBsUse= 611 1.00D-06 EigRej= 7.81D-07 NBFU= 611 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= 628 628 628 628 628 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1143.46102070054 -1143.46102070066 -0.000000000120 -1143.46102070 2 1.139057305425e+03 -6.679259295287e+03 2.392411826690e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414753940 LenY= 1414347534 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. PT910.200S Tue Oct 8 08:39:15 2024 -19.20183 -19.17731 -19.17584 -19.17534 -19.17515 -19.13816 -14.57276 -14.57088 -10.33039 -10.29442 -10.26981 -10.26332 -10.23341 -10.23210 -10.22948 -10.22775 -10.20531 -10.19657 -10.19458 -10.18804 -10.18345 -10.18112 -10.17248 -1.25645 -1.25393 -1.14302 -1.08245 -1.08058 -1.06043 -0.92997 -0.85752 -0.85576 -0.84684 -0.80022 -0.76688 -0.74886 -0.73760 -0.72443 -0.71920 -0.67393 -0.65612 -0.64218 -0.60676 -0.59253 -0.57893 -0.57521 -0.56164 -0.55820 -0.55238 -0.54586 -0.53081 -0.52998 -0.51754 -0.50984 -0.49064 -0.48194 -0.47527 -0.46662 -0.46379 -0.45299 -0.44819 -0.44105 -0.43827 -0.42668 -0.41486 -0.41205 -0.40681 -0.39957 -0.39367 -0.38403 -0.37980 -0.36491 -0.36071 -0.35626 -0.34797 -0.33541 -0.33498 -0.33368 -0.32986 -0.32219 -0.31656 -0.31105 -0.29937 -0.29064 -0.28451 -0.11771 -0.10783 -0.07151 -0.04628 -0.02193 -0.01352 -0.00403 0.00589 0.00774 0.01368 0.02146 0.02653 0.03108 0.03293 0.03982 0.04147 0.04222 0.04679 0.05117 0.05441 0.05546 0.06077 0.06621 0.07100 0.07541 0.07739 0.07971 0.08354 0.09039 0.09287 0.09443 0.09977 0.10399 0.10594 0.10635 0.11278 0.11416 0.11837 0.12351 0.12562 0.12925 0.13078 0.13330 0.13624 0.14076 0.14169 0.14669 0.15190 0.15618 0.16014 0.16188 0.16557 0.17016 0.17267 0.17368 0.17671 0.17858 0.17970 0.18168 0.18465 0.18688 0.18802 0.19522 0.20094 0.20233 0.20678 0.20814 0.21227 0.21336 0.21516 0.21810 0.22103 0.22179 0.22528 0.22695 0.23072 0.23277 0.23612 0.23967 0.24107 0.24514 0.24916 0.25066 0.25512 0.25897 0.25985 0.26532 0.26621 0.27086 0.27114 0.27640 0.28488 0.28532 0.28674 0.29013 0.29462 0.29766 0.30316 0.30950 0.31269 0.31503 0.31840 0.32646 0.32968 0.33386 0.33528 0.33683 0.33827 0.34205 0.34900 0.35218 0.36002 0.36591 0.37169 0.37801 0.38304 0.38636 0.39343 0.39778 0.39981 0.40550 0.40817 0.41324 0.41669 0.41844 0.42430 0.42996 0.43296 0.43786 0.44200 0.44675 0.45427 0.45738 0.46193 0.46544 0.47153 0.47346 0.48649 0.49465 0.51199 0.51424 0.52091 0.52470 0.53558 0.54493 0.54560 0.55439 0.56044 0.56814 0.57099 0.57592 0.58348 0.58448 0.58814 0.59832 0.61052 0.61296 0.61845 0.62222 0.62267 0.63125 0.63608 0.64385 0.64682 0.65580 0.65759 0.66288 0.66956 0.67109 0.67288 0.67552 0.68139 0.68903 0.69002 0.69718 0.70264 0.70699 0.71208 0.71653 0.71697 0.72634 0.73397 0.73531 0.73851 0.74742 0.75454 0.76112 0.77432 0.78267 0.79843 0.80538 0.80800 0.82368 0.83360 0.83498 0.86002 0.86334 0.87087 0.88111 0.88518 0.90015 0.91303 0.91825 0.92071 0.93439 0.93860 0.94900 0.95441 0.96163 0.97185 0.98207 0.98733 0.99343 1.00639 1.01572 1.02035 1.02690 1.03832 1.04626 1.05429 1.05866 1.06087 1.07241 1.08766 1.09862 1.10801 1.11545 1.12713 1.13638 1.15186 1.15448 1.17001 1.17916 1.18519 1.19201 1.20679 1.21275 1.22188 1.22553 1.23866 1.24504 1.26009 1.26480 1.26916 1.27870 1.27955 1.29421 1.30573 1.31141 1.32503 1.32886 1.33483 1.35936 1.37194 1.37810 1.39049 1.39946 1.40771 1.42161 1.43344 1.44243 1.44899 1.46509 1.47167 1.47684 1.48449 1.50021 1.50433 1.50636 1.51866 1.52673 1.53311 1.53513 1.54002 1.54734 1.55444 1.55948 1.57172 1.57535 1.57756 1.58527 1.59213 1.59879 1.60915 1.61774 1.62899 1.64198 1.64465 1.64944 1.65968 1.66779 1.67904 1.68640 1.68971 1.69655 1.71084 1.71673 1.72366 1.72947 1.74115 1.74783 1.75348 1.76069 1.76804 1.77879 1.78283 1.79878 1.81965 1.82348 1.82751 1.82917 1.83951 1.84499 1.86441 1.86773 1.87280 1.87613 1.89522 1.91231 1.92327 1.93072 1.94385 1.96103 1.97313 1.98283 1.98887 1.99909 2.00773 2.02049 2.03730 2.04301 2.05212 2.05794 2.07356 2.08235 2.09721 2.11284 2.12894 2.15508 2.17060 2.17889 2.18625 2.20576 2.20808 2.23802 2.24661 2.25871 2.26073 2.27089 2.27258 2.30058 2.31158 2.33189 2.33677 2.35356 2.38284 2.38772 2.39108 2.41649 2.42738 2.44251 2.44898 2.45903 2.46126 2.47612 2.47934 2.49288 2.49932 2.51043 2.51390 2.51581 2.53127 2.55308 2.56177 2.56857 2.57135 2.58350 2.58722 2.58839 2.59996 2.62567 2.63964 2.64338 2.65694 2.65822 2.67228 2.68407 2.69343 2.69569 2.70320 2.71803 2.73498 2.74326 2.76859 2.77130 2.78188 2.79906 2.80893 2.81263 2.82315 2.82573 2.83392 2.84010 2.84799 2.85472 2.86465 2.86878 2.87819 2.88186 2.89361 2.89731 2.90282 2.91666 2.92719 2.93202 2.94705 2.95900 2.97150 2.99330 3.00297 3.02485 3.04888 3.04984 3.07103 3.08928 3.10558 3.12318 3.12809 3.17652 3.18101 3.19539 3.20785 3.23417 3.25128 3.26081 3.29291 3.29914 3.31639 3.33897 3.35688 3.36784 3.36881 3.39336 3.40072 3.45784 3.46858 3.53751 3.56133 3.58639 3.62240 3.63660 3.65403 3.68440 3.70043 3.71971 3.75946 3.76920 3.77235 3.77567 3.78505 3.79668 3.80571 3.81172 3.81490 3.81587 3.81712 3.84945 3.85761 3.90822 3.94331 4.04272 4.05118 4.10371 4.12619 4.18021 4.21706 4.27713 4.32178 4.36276 4.43209 4.51879 4.54721 4.69053 4.73458 4.82919 4.98501 5.00696 5.03237 5.09183 5.10238 5.11265 5.13509 5.14926 5.16678 5.21551 5.29164 5.41343 5.67530 5.73894 5.75521 5.94117 6.25111 6.26124 23.52374 23.68683 23.82654 23.88263 23.88947 23.89726 23.91278 23.92808 23.96558 23.96752 23.99040 24.00750 24.05931 24.14146 24.18335 35.38788 35.41680 49.88209 49.88963 49.95849 49.98434 49.99250 50.02157 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 O O N N 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 0.070927 0.034771 0.058795 0.016634 0.019268 -0.101809 -0.193692 -0.250574 0.128552 1.484836 -0.265764 -0.629952 -0.017596 -1.043394 -0.526517 0.212805 -0.211512 -0.144893 -1.005255 0.623607 0.417270 -0.653581 -0.830321 0.158494 0.139690 0.141558 0.147422 0.154169 0.144418 0.171937 0.148738 0.142233 0.140841 0.195871 0.134821 0.167008 0.162356 0.146850 0.177515 0.147563 0.185910 -0.00000 -5.2750 5.7652 0.0113 7.8143 -136.1339 -142.5469 -138.4350 3.0700 5.4294 0.6172 2.9048 -3.5083 0.6036 3.0700 5.4294 0.6172 -288.7643 33.0866 -2.5698 2.2171 34.2351 10.8770 9.7607 -2.9902 -2.5594 -10.4359 -7229.2058 -3063.6170 -891.1959 174.5798 131.2821 5.6499 7.4751 -6.0948 -2.1103 -1758.9572 -1324.7714 -640.3620 6.8414 12.1186 -26.5841 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON15 APULGAR 2024-10-08T00:00:00.000 0 Wavefunction binapacryl CONF21 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1143.4610207 RMSD=2.699e-09 Dipole=-2.1325778,2.1561893,0.5047257 Quadrupole=1.8491815,-2.5927731,0.7435916,1.3080862,4.5218541,-0.2080662 PG=C01 [X(C15H18N2O6)] 0 -1.2381543387 0.4926262568 0.4343054637 0 -0.2201731822 -3.3086957022 -0.536902841 0 -1.3704087343 -2.208459162 0.9379899744 0 4.9194770415 0.1794532817 -0.6414834401 0 4.4435525575 -1.9370182678 -0.7196062319 0 -2.0013912076 -0.4375733225 -1.4952232235 0 -0.4529167403 -2.3169008283 0.1356088537 0 4.1365679662 -0.7606452597 -0.5845849179 0 0.5736087204 2.6556048145 0.2056519966 0 0.990781283 1.2008771539 0.0570548133 0 1.1717894294 3.2781459584 1.4859253416 0 0.9444498577 3.4704981473 -1.0454600493 0 0.0565386462 0.15686225 0.1543838327 0 2.3264243627 0.8747433189 -0.1720148138 0 0.729061388 2.5803109023 2.7742597452 0 0.478771124 -1.1753489051 -0.0034528823 0 2.7122917226 -0.4488179427 -0.3321883855 0 1.8017659181 -1.4906764186 -0.2643857877 0 -2.2561129879 0.0953286684 -0.4466406364 0 -3.5475858996 0.4532870775 0.1207853592 0 -4.7249072609 0.1685156645 -0.4725182767 0 -6.0141936006 0.5491793435 0.1950545482 0 -4.8475698303 -0.5397665351 -1.7954555776 0 -0.5127313553 2.6765729689 0.3101007237 0 0.8736994773 4.3317941697 1.5160844017 0 2.2660533849 3.2730573626 1.4143211207 0 2.02795794 3.5283624261 -1.1829389557 0 0.5137140884 3.0287470172 -1.9473218233 0 0.5681877367 4.4926156411 -0.9524056173 0 3.079309435 1.6478625537 -0.2386633995 0 1.1468469057 3.0776799394 3.6529429044 0 -0.3607509892 2.5866753245 2.8692301944 0 1.0554576882 1.5368072307 2.7969537483 0 2.1081474284 -2.5170681126 -0.4029523643 0 -3.520559637 0.9475166414 1.0836786868 0 -6.6197716655 -0.3469351406 0.3714694163 0 -6.6022174254 1.1950270135 -0.4667912669 0 -5.8625777711 1.0625953488 1.1454790745 0 -4.3512893802 0.0253518609 -2.588205043 0 -5.8946624424 -0.6869307196 -2.0646327503 0 -4.344837886 -1.5093770531 -1.764683369 Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C15H18N2O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.17029999999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;7;8;1;2;3;4;5;6;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2382,.4926,.4343;-.2202,-3.3087,-.5369;-1.3704,-2.2085,.938;4.9195,.1795,-.6415;4.4436,-1.937,-.7196;-2.0014,-.4376,-1.4952;-.4529,-2.3169,.1356;4.1366,-.7606,-.5846;.5736,2.6556,.2057;.9908,1.2009,.0571;1.1718,3.2781,1.4859;.9445,3.4705,-1.0455;.0565,.1569,.1544;2.3264,.8747,-.172;.7291,2.5803,2.7743;.4788,-1.1753,-.0035;2.7123,-.4488,-.3322;1.8018,-1.4907,-.2644;-2.2561,.0953,-.4466;-3.5476,.4533,.1208;-4.7249,.1685,-.4725;-6.0142,.5492,.1951;-4.8476,-.5398,-1.7955;-.5127,2.6766,.3101;.8737,4.3318,1.5161;2.2661,3.2731,1.4143;2.028,3.5284,-1.1829;.5137,3.0287,-1.9473;.5682,4.4926,-.9524;3.0793,1.6479,-.2387;1.1468,3.0777,3.6529;-.3608,2.5867,2.8692;1.0555,1.5368,2.797;2.1081,-2.5171,-.403;-3.5206,.9475,1.0837;-6.6198,-.3469,.3715;-6.6022,1.195,-.4668;-5.8626,1.0626,1.1455;-4.3513,.0254,-2.5882;-5.8947,-.6869,-2.0646;-4.3448,-1.5094,-1.7647; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum binapacryl CONF21 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 2 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 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 637 A 614 A 614 972 637 85 85 2004.3740360633 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 -0.0448935910 0.000000 4.053342 0.000000 2.750827 2.169993 0.000000 6.258740 6.212417 6.910827 0.000000 6.286213 4.864691 6.051731 2.170728 0.000000 2.273958 3.512045 3.074850 7.000572 6.662373 0.000000 2.932450 1.220696 1.223669 5.974803 4.985089 2.930744 0.000000 5.612171 5.047378 5.894166 1.224732 1.223243 6.213548 4.899386 0.000000 2.830767 6.062537 5.289106 5.073020 6.076574 4.369365 5.077841 4.998992 0.000000 2.368985 4.706957 4.239674 4.118970 4.729822 3.747957 3.803314 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4.405707 8.595783 6.739467 6.255641 7.994999 7.300206 5.082449 7.261292 7.941789 5.145941 7.278730 6.327083 2.945350 2.835957 2.151620 3.296206 1.092626 6.042512 8.492105 8.756805 8.144309 6.650824 7.798816 8.210655 8.974986 7.356884 7.697465 6.671639 3.850835 3.330127 3.754209 4.169847 1.741730 1.779984 0.000000 C15H18N2O6 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 0 304.17029999999977 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0.3749056 0.1680231 0.1322075 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= 614 RedAO= T EigKep= 1.15D-06 NBF= 614 NBsUse= 611 1.00D-06 EigRej= 7.81D-07 NBFU= 611 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= 628 628 628 628 628 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1143.46102070054 -1143.46102070072 -0.000000000180 -1143.46102070 2 1.139057305425e+03 -6.679259295287e+03 2.392411826690e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414753940 LenY= 1414347534 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.7785 328.13 0.0151 0.000 79 86 0.11074 79 87 0.15147 80 86 0.24347 80 87 0.30553 82 87 -0.10047 83 86 0.32368 83 87 0.32091 84 86 -0.15267 84 87 -0.15787 -1143.32216486 2 Singlet-A 3.7940 326.79 0.0006 0.000 81 86 0.57392 81 87 -0.38210 3 Singlet-A 3.9321 315.31 0.0979 0.000 83 87 -0.23691 84 86 -0.23869 85 86 0.57316 85 87 0.21437 4 Singlet-A 4.1004 302.37 0.0080 0.000 83 87 0.18841 84 86 0.55657 84 87 0.17977 85 86 0.30140 5 Singlet-A 4.2270 293.32 0.0022 0.000 78 87 -0.16298 79 86 0.26889 79 87 0.25935 80 86 -0.24132 80 87 -0.21328 82 86 0.26616 82 87 0.19468 83 86 0.17200 83 87 0.11433 84 86 0.10465 85 87 0.12812 6 Singlet-A 4.2521 291.59 0.0552 0.000 84 87 -0.20551 85 86 -0.21656 85 87 0.60780 7 Singlet-A 4.3047 288.02 0.0020 0.000 78 86 0.49313 78 87 -0.28747 79 86 0.17284 79 87 -0.17120 80 86 -0.13825 80 87 0.16845 83 86 -0.11108 8 Singlet-A 4.3940 282.17 0.0159 0.000 82 86 -0.12648 83 86 0.26158 84 86 -0.11143 84 87 0.56618 85 86 -0.12510 85 87 0.18556 9 Singlet-A 4.4552 278.29 0.1062 0.000 80 86 0.14373 82 86 0.35728 82 87 0.11329 83 86 -0.32725 83 87 0.29189 84 86 -0.18558 84 87 0.25454 85 87 0.11722 10 Singlet-A 4.5119 274.79 0.0494 0.000 79 86 -0.17982 79 87 -0.24820 82 86 0.39174 82 87 0.13551 82 88 0.10420 83 86 0.37032 83 87 -0.12303 84 86 0.10653 PT25409.600S Tue Oct 8 10:35:04 2024 -19.20183 -19.17731 -19.17584 -19.17534 -19.17515 -19.13816 -14.57276 -14.57088 -10.33039 -10.29442 -10.26981 -10.26332 -10.23341 -10.23210 -10.22948 -10.22775 -10.20531 -10.19657 -10.19458 -10.18804 -10.18345 -10.18112 -10.17248 -1.25645 -1.25393 -1.14302 -1.08245 -1.08058 -1.06043 -0.92997 -0.85752 -0.85576 -0.84684 -0.80022 -0.76688 -0.74886 -0.73760 -0.72443 -0.71920 -0.67393 -0.65612 -0.64218 -0.60676 -0.59253 -0.57893 -0.57521 -0.56164 -0.55820 -0.55238 -0.54586 -0.53081 -0.52998 -0.51754 -0.50984 -0.49064 -0.48194 -0.47527 -0.46662 -0.46379 -0.45299 -0.44819 -0.44105 -0.43827 -0.42668 -0.41486 -0.41205 -0.40681 -0.39957 -0.39367 -0.38403 -0.37980 -0.36491 -0.36071 -0.35626 -0.34797 -0.33541 -0.33498 -0.33368 -0.32986 -0.32219 -0.31656 -0.31105 -0.29937 -0.29064 -0.28451 -0.11771 -0.10783 -0.07151 -0.04628 -0.02193 -0.01352 -0.00403 0.00589 0.00774 0.01368 0.02146 0.02653 0.03108 0.03293 0.03982 0.04147 0.04222 0.04679 0.05117 0.05441 0.05546 0.06077 0.06621 0.07100 0.07541 0.07739 0.07971 0.08354 0.09039 0.09287 0.09443 0.09977 0.10399 0.10594 0.10635 0.11278 0.11416 0.11837 0.12351 0.12562 0.12925 0.13078 0.13330 0.13624 0.14076 0.14169 0.14669 0.15190 0.15618 0.16014 0.16188 0.16557 0.17016 0.17267 0.17368 0.17671 0.17858 0.17970 0.18168 0.18465 0.18688 0.18802 0.19522 0.20094 0.20233 0.20678 0.20814 0.21227 0.21336 0.21516 0.21810 0.22103 0.22179 0.22528 0.22695 0.23072 0.23277 0.23612 0.23967 0.24107 0.24514 0.24916 0.25066 0.25512 0.25897 0.25985 0.26532 0.26621 0.27086 0.27114 0.27640 0.28488 0.28532 0.28674 0.29013 0.29462 0.29766 0.30316 0.30950 0.31269 0.31503 0.31840 0.32646 0.32968 0.33386 0.33528 0.33683 0.33827 0.34205 0.34900 0.35218 0.36002 0.36591 0.37169 0.37801 0.38304 0.38636 0.39343 0.39778 0.39981 0.40550 0.40817 0.41324 0.41669 0.41844 0.42430 0.42996 0.43296 0.43786 0.44200 0.44675 0.45427 0.45738 0.46193 0.46544 0.47153 0.47346 0.48649 0.49465 0.51199 0.51424 0.52091 0.52470 0.53558 0.54493 0.54560 0.55439 0.56044 0.56814 0.57099 0.57592 0.58348 0.58448 0.58814 0.59832 0.61052 0.61296 0.61845 0.62222 0.62267 0.63125 0.63608 0.64385 0.64682 0.65580 0.65759 0.66288 0.66956 0.67109 0.67288 0.67552 0.68139 0.68903 0.69002 0.69718 0.70264 0.70699 0.71208 0.71653 0.71697 0.72634 0.73397 0.73531 0.73851 0.74742 0.75454 0.76112 0.77432 0.78267 0.79843 0.80538 0.80800 0.82368 0.83360 0.83498 0.86002 0.86334 0.87087 0.88111 0.88518 0.90015 0.91303 0.91825 0.92071 0.93439 0.93860 0.94900 0.95441 0.96163 0.97185 0.98207 0.98733 0.99343 1.00639 1.01572 1.02035 1.02690 1.03832 1.04626 1.05429 1.05866 1.06087 1.07241 1.08766 1.09862 1.10801 1.11545 1.12713 1.13638 1.15186 1.15448 1.17001 1.17916 1.18519 1.19201 1.20679 1.21275 1.22188 1.22553 1.23866 1.24504 1.26009 1.26480 1.26916 1.27870 1.27955 1.29421 1.30573 1.31141 1.32503 1.32886 1.33483 1.35936 1.37194 1.37810 1.39049 1.39946 1.40771 1.42161 1.43344 1.44243 1.44899 1.46509 1.47167 1.47684 1.48449 1.50021 1.50433 1.50636 1.51866 1.52673 1.53311 1.53513 1.54002 1.54734 1.55444 1.55948 1.57172 1.57535 1.57756 1.58527 1.59213 1.59879 1.60915 1.61774 1.62899 1.64198 1.64465 1.64944 1.65968 1.66779 1.67904 1.68640 1.68971 1.69655 1.71084 1.71673 1.72366 1.72947 1.74115 1.74783 1.75348 1.76069 1.76804 1.77879 1.78283 1.79878 1.81965 1.82348 1.82751 1.82917 1.83951 1.84499 1.86441 1.86773 1.87280 1.87613 1.89522 1.91231 1.92327 1.93072 1.94385 1.96103 1.97313 1.98283 1.98887 1.99909 2.00773 2.02049 2.03730 2.04301 2.05212 2.05794 2.07356 2.08235 2.09721 2.11284 2.12894 2.15508 2.17060 2.17889 2.18625 2.20576 2.20808 2.23802 2.24661 2.25871 2.26073 2.27089 2.27258 2.30058 2.31158 2.33189 2.33677 2.35356 2.38284 2.38772 2.39108 2.41649 2.42738 2.44251 2.44898 2.45903 2.46126 2.47612 2.47934 2.49288 2.49932 2.51043 2.51390 2.51581 2.53127 2.55308 2.56177 2.56857 2.57135 2.58350 2.58722 2.58839 2.59996 2.62567 2.63964 2.64338 2.65694 2.65822 2.67228 2.68407 2.69343 2.69569 2.70320 2.71803 2.73498 2.74326 2.76859 2.77130 2.78188 2.79906 2.80893 2.81263 2.82315 2.82573 2.83392 2.84010 2.84799 2.85472 2.86465 2.86878 2.87819 2.88186 2.89361 2.89731 2.90282 2.91666 2.92719 2.93202 2.94705 2.95900 2.97150 2.99330 3.00297 3.02485 3.04888 3.04984 3.07103 3.08928 3.10558 3.12318 3.12809 3.17652 3.18101 3.19539 3.20785 3.23417 3.25128 3.26081 3.29291 3.29914 3.31639 3.33897 3.35688 3.36784 3.36881 3.39336 3.40072 3.45784 3.46858 3.53751 3.56133 3.58639 3.62240 3.63660 3.65403 3.68440 3.70043 3.71971 3.75946 3.76920 3.77235 3.77567 3.78505 3.79668 3.80571 3.81172 3.81490 3.81587 3.81712 3.84945 3.85761 3.90822 3.94331 4.04272 4.05118 4.10371 4.12619 4.18021 4.21706 4.27713 4.32178 4.36276 4.43209 4.51879 4.54721 4.69053 4.73458 4.82919 4.98501 5.00696 5.03237 5.09183 5.10238 5.11265 5.13509 5.14926 5.16678 5.21551 5.29164 5.41343 5.67530 5.73894 5.75521 5.94117 6.25111 6.26124 23.52374 23.68683 23.82654 23.88263 23.88947 23.89726 23.91278 23.92808 23.96558 23.96752 23.99040 24.00750 24.05931 24.14146 24.18335 35.38788 35.41680 49.88209 49.88963 49.95849 49.98434 49.99250 50.02157 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 O O N N 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 0.070927 0.034771 0.058795 0.016634 0.019268 -0.101809 -0.193692 -0.250574 0.128552 1.484836 -0.265764 -0.629952 -0.017596 -1.043394 -0.526517 0.212805 -0.211512 -0.144893 -1.005255 0.623607 0.417270 -0.653581 -0.830321 0.158494 0.139690 0.141558 0.147422 0.154169 0.144418 0.171937 0.148738 0.142233 0.140841 0.195871 0.134821 0.167008 0.162356 0.146850 0.177515 0.147563 0.185910 -0.00000 -5.2750 5.7652 0.0113 7.8143 -136.1339 -142.5469 -138.4350 3.0700 5.4294 0.6172 2.9048 -3.5083 0.6036 3.0700 5.4294 0.6172 -288.7643 33.0866 -2.5698 2.2171 34.2351 10.8770 9.7607 -2.9902 -2.5594 -10.4359 -7229.2058 -3063.6170 -891.1959 174.5798 131.2821 5.6499 7.4751 -6.0948 -2.1103 -1758.9572 -1324.7714 -640.3620 6.8414 12.1186 -26.5841 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON15 APULGAR 2024-10-08T00:00:00.000 0 Electronic spectrum binapacryl CONF21 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1143.4610207 RMSD=2.703e-09 PG=C01 [X(C15H18N2O6)] 0 -1.2381543387 0.4926262568 0.4343054637 0 -0.2201731822 -3.3086957022 -0.536902841 0 -1.3704087343 -2.208459162 0.9379899744 0 4.9194770415 0.1794532817 -0.6414834401 0 4.4435525575 -1.9370182678 -0.7196062319 0 -2.0013912076 -0.4375733225 -1.4952232235 0 -0.4529167403 -2.3169008283 0.1356088537 0 4.1365679662 -0.7606452597 -0.5845849179 0 0.5736087204 2.6556048145 0.2056519966 0 0.990781283 1.2008771539 0.0570548133 0 1.1717894294 3.2781459584 1.4859253416 0 0.9444498577 3.4704981473 -1.0454600493 0 0.0565386462 0.15686225 0.1543838327 0 2.3264243627 0.8747433189 -0.1720148138 0 0.729061388 2.5803109023 2.7742597452 0 0.478771124 -1.1753489051 -0.0034528823 0 2.7122917226 -0.4488179427 -0.3321883855 0 1.8017659181 -1.4906764186 -0.2643857877 0 -2.2561129879 0.0953286684 -0.4466406364 0 -3.5475858996 0.4532870775 0.1207853592 0 -4.7249072609 0.1685156645 -0.4725182767 0 -6.0141936006 0.5491793435 0.1950545482 0 -4.8475698303 -0.5397665351 -1.7954555776 0 -0.5127313553 2.6765729689 0.3101007237 0 0.8736994773 4.3317941697 1.5160844017 0 2.2660533849 3.2730573626 1.4143211207 0 2.02795794 3.5283624261 -1.1829389557 0 0.5137140884 3.0287470172 -1.9473218233 0 0.5681877367 4.4926156411 -0.9524056173 0 3.079309435 1.6478625537 -0.2386633995 0 1.1468469057 3.0776799394 3.6529429044 0 -0.3607509892 2.5866753245 2.8692301944 0 1.0554576882 1.5368072307 2.7969537483 0 2.1081474284 -2.5170681126 -0.4029523643 0 -3.520559637 0.9475166414 1.0836786868 0 -6.6197716655 -0.3469351406 0.3714694163 0 -6.6022174254 1.1950270135 -0.4667912669 0 -5.8625777711 1.0625953488 1.1454790745 0 -4.3512893802 0.0253518609 -2.588205043 0 -5.8946624424 -0.6869307196 -2.0646327503 0 -4.344837886 -1.5093770531 -1.764683369 Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C15H18N2O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.17029999999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;7;8;1;2;3;4;5;6;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2382,.4926,.4343;-.2202,-3.3087,-.5369;-1.3704,-2.2085,.938;4.9195,.1795,-.6415;4.4436,-1.937,-.7196;-2.0014,-.4376,-1.4952;-.4529,-2.3169,.1356;4.1366,-.7606,-.5846;.5736,2.6556,.2057;.9908,1.2009,.0571;1.1718,3.2781,1.4859;.9445,3.4705,-1.0455;.0565,.1569,.1544;2.3264,.8747,-.172;.7291,2.5803,2.7743;.4788,-1.1753,-.0035;2.7123,-.4488,-.3322;1.8018,-1.4907,-.2644;-2.2561,.0953,-.4466;-3.5476,.4533,.1208;-4.7249,.1685,-.4725;-6.0142,.5492,.1951;-4.8476,-.5398,-1.7955;-.5127,2.6766,.3101;.8737,4.3318,1.5161;2.2661,3.2731,1.4143;2.028,3.5284,-1.1829;.5137,3.0287,-1.9473;.5682,4.4926,-.9524;3.0793,1.6479,-.2387;1.1468,3.0777,3.6529;-.3608,2.5867,2.8692;1.0555,1.5368,2.797;2.1081,-2.5171,-.403;-3.5206,.9475,1.0837;-6.6198,-.3469,.3715;-6.6022,1.195,-.4668;-5.8626,1.0626,1.1455;-4.3513,.0254,-2.5882;-5.8947,-.6869,-2.0646;-4.3448,-1.5094,-1.7647; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point binapacryl CONF21 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 2 2 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 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1197 A 1059 A 1059 1532 1197 85 85 2004.3740360633 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 -0.0448935910 0.000000 4.053342 0.000000 2.750827 2.169993 0.000000 6.258740 6.212417 6.910827 0.000000 6.286213 4.864691 6.051731 2.170728 0.000000 2.273958 3.512045 3.074850 7.000572 6.662373 0.000000 2.932450 1.220696 1.223669 5.974803 4.985089 2.930744 0.000000 5.612171 5.047378 5.894166 1.224732 1.223243 6.213548 4.899386 0.000000 2.830767 6.062537 5.289106 5.073020 6.076574 4.369365 5.077841 4.998992 0.000000 2.368985 4.706957 4.239674 4.118970 4.729822 3.747957 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0.3749056 0.1680231 0.1322075 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= 1059 RedAO= T EigKep= 1.15D-06 NBF= 1059 NBsUse= 1054 1.00D-06 EigRej= 8.22D-07 NBFU= 1054 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= 1163 1161 1163 1163 1163 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1143.46573249094 -1143.53980818420 -0.074075693257 -1143.53930728400 0.000500900197 -1143.54038160384 -0.001074319833 -1143.54041726058 -0.000035656739 -1143.54042006827 -0.000002807698 -1143.54042226448 -0.000002196202 -1143.54042250073 -0.000000236249 -1143.54042254427 -0.000000043541 -1143.54042254587 -0.000000001599 -1143.54042254584 0.000000000020 -1143.54042254611 -0.000000000267 -1143.54042254607 0.000000000046 -1143.54042255 13 1.138654541688e+03 -6.679438065940e+03 2.392913959233e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412691488 LenY= 1411257482 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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8.40955 8.47253 8.50042 8.53476 8.54510 8.59172 8.65691 8.69680 8.91618 9.36330 10.29845 10.33682 10.38189 10.45011 10.74110 10.76511 11.18206 11.19618 11.22300 11.24795 14.29153 14.29386 14.31626 14.34188 14.34855 14.35479 14.36157 14.39322 14.44030 14.47332 14.48814 14.53265 14.58846 14.58906 14.59565 14.61089 14.61899 14.66664 14.68014 14.70490 14.83953 14.88580 14.88965 14.96662 14.97792 14.99535 15.12757 15.20019 15.42598 15.43672 24.16800 24.25389 24.32275 24.35015 24.42986 24.47058 24.52162 24.54568 24.93978 24.97012 25.15629 25.33886 25.39736 25.67111 25.76997 36.15362 36.17036 50.26073 50.34331 50.34910 50.51379 50.52090 50.53101 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 O O N N 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 -0.581767 -0.404166 -0.335157 -0.401610 -0.390921 -0.623117 0.010451 -0.036840 -0.216747 1.309752 -0.065646 -0.474712 0.505569 -0.639634 -0.597045 0.392073 0.351196 -0.091938 0.156313 -0.113944 0.498179 -0.557340 -0.542371 0.144334 0.129670 0.154387 0.166889 0.151577 0.149090 0.173820 0.140912 0.161733 0.160061 0.201963 0.134592 0.173215 0.171652 0.137098 0.178806 0.134282 0.185337 -0.00000 -5.1960 5.6601 0.0490 7.6836 -135.0577 -141.6781 -137.9010 2.9202 5.0714 0.6455 3.1545 -3.4658 0.3112 2.9202 5.0714 0.6455 -279.3462 29.0889 -2.2238 3.4087 32.7890 10.6155 9.7365 -3.4726 -2.6916 -10.0204 -7177.3411 -3046.5842 -889.3524 164.8371 121.8634 0.8741 7.9076 -7.5202 -3.0376 -1747.9969 -1321.5852 -639.2895 5.1136 11.4849 -25.8046 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON15 APULGAR 2024-10-08T00:00:00.000 0 Single Point binapacryl CONF21 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1143.5404225 RMSD=3.609e-09 Dipole=-2.1008095,2.1130615,0.5097725 Quadrupole=2.0528141,-2.5881117,0.5352976,1.2675037,4.246496,-0.1364289 PG=C01 [X(C15H18N2O6)] 0 -1.2381543387 0.4926262568 0.4343054637 0 -0.2201731822 -3.3086957022 -0.536902841 0 -1.3704087343 -2.208459162 0.9379899744 0 4.9194770415 0.1794532817 -0.6414834401 0 4.4435525575 -1.9370182678 -0.7196062319 0 -2.0013912076 -0.4375733225 -1.4952232235 0 -0.4529167403 -2.3169008283 0.1356088537 0 4.1365679662 -0.7606452597 -0.5845849179 0 0.5736087204 2.6556048145 0.2056519966 0 0.990781283 1.2008771539 0.0570548133 0 1.1717894294 3.2781459584 1.4859253416 0 0.9444498577 3.4704981473 -1.0454600493 0 0.0565386462 0.15686225 0.1543838327 0 2.3264243627 0.8747433189 -0.1720148138 0 0.729061388 2.5803109023 2.7742597452 0 0.478771124 -1.1753489051 -0.0034528823 0 2.7122917226 -0.4488179427 -0.3321883855 0 1.8017659181 -1.4906764186 -0.2643857877 0 -2.2561129879 0.0953286684 -0.4466406364 0 -3.5475858996 0.4532870775 0.1207853592 0 -4.7249072609 0.1685156645 -0.4725182767 0 -6.0141936006 0.5491793435 0.1950545482 0 -4.8475698303 -0.5397665351 -1.7954555776 0 -0.5127313553 2.6765729689 0.3101007237 0 0.8736994773 4.3317941697 1.5160844017 0 2.2660533849 3.2730573626 1.4143211207 0 2.02795794 3.5283624261 -1.1829389557 0 0.5137140884 3.0287470172 -1.9473218233 0 0.5681877367 4.4926156411 -0.9524056173 0 3.079309435 1.6478625537 -0.2386633995 0 1.1468469057 3.0776799394 3.6529429044 0 -0.3607509892 2.5866753245 2.8692301944 0 1.0554576882 1.5368072307 2.7969537483 0 2.1081474284 -2.5170681126 -0.4029523643 0 -3.520559637 0.9475166414 1.0836786868 0 -6.6197716655 -0.3469351406 0.3714694163 0 -6.6022174254 1.1950270135 -0.4667912669 0 -5.8625777711 1.0625953488 1.1454790745 0 -4.3512893802 0.0253518609 -2.588205043 0 -5.8946624424 -0.6869307196 -2.0646327503 0 -4.344837886 -1.5093770531 -1.764683369