Gaussian 16 GINC-C0168 OSASU81 Checking optimization ES64L-G16RevC.02 9-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 32 32 58 58 567 (5D, 7F) def2TZVP 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 90 C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] C1[X(C9H17N3O3)] RM06L def2TZVP FTS #pguess=read geom=checkpoint opt=(TS,noeigen,readFC,NoFreeze) freq m06l/Def2TZVP SCRF=(Solvent=Ethanol,SMD) scf=xqc 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.1146 AuxInfo=1/0/N:1;3;4;11;12;18;19;20;30;2;6;15;10;31;32;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29/rA:32nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.574,-.7924,.7627;1.4722,-1.2722,.1576;1.8079,-1.4024,-1.1602;3.11,-.9898,-1.2845;1.1066,-1.7742,-1.8913;3.5957,-.6002,-.0643;3.7194,-.9487,-2.1754;2.6013,-.5895,1.824;.3607,-1.5584,.696;-.8356,-1.8061,1.2705;-1.3188,-.6042,1.7379;-2.614,-.1362,1.1001;-1.5664,-.6388,2.8156;-.576,.2109,1.6574;-2.5605,.1305,-.399;-3.409,-.8708,1.2276;-2.9315,.8033,1.5528;-3.7871,.8873,-.7798;-2.5372,-1.151,-1.1667;-1.3596,.9357,-.7546;-4.6584,.3165,-.4711;-3.7928,1.0232,-1.858;-3.776,1.8519,-.2807;-2.4975,-.9128,-2.2265;-3.4455,-1.7031,-.9416;-1.6686,-1.7208,-.8549;-.4701,.3381,-.5782;-1.3448,1.8355,-.1447;-1.4215,1.1998,-1.8069;1.6899,2.2166,.2645;1.6057,2.3317,1.4149;1.7647,2.1261,-.8885; g16 /apps/gaussian/g16c02/g16/l1.exe "/tmp/slurmtmp.1921176/Gau-2007047.inp" -scrdir="/tmp/slurmtmp.1921176/" nprocshared=28 mem=110gb chk=run.chk #p guess=read geom=checkpoint opt=(TS,noeigen,readFC,NoFreeze) freq m0 1/5=1,10=3,11=1,18=20,26=3,29=2002,38=1/1,3 2/9=110,12=2,40=1/2 3/5=44,7=101,11=2,14=-4,25=1,30=1,70=32201,71=1,72=4,74=-53,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=4/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=44,7=101,11=2,14=-2,25=1,30=1,70=32205,71=1,72=4,74=-53/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=4/2,8 7//1,2,3,16 1/5=1,11=1,18=20,26=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 Checking optimization 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 12 14 12 12 1 14 1 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 1 1 1 1 12 16 16 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 14.0030740 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 0 2 0 0 1 2 1 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 1 1 1 1 0 0 0 3.6000000 4.5500000 3.6000000 3.6000000 1.0000000 4.5500000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 (Enter /apps/gaussian/g16c02/g16/l101.exe) Berny optimization. 0.10000e-02 0.10000e-05 F 642 A 567 A 901 642 1058.9190099273 32 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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 Berny optimization. saddle point Step number 38 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.04625 0.00078 0.00105 0.00130 0.00204 0.00251 0.00309 0.00346 0.00432 0.00503 0.00529 0.00871 0.01016 0.01220 0.01792 0.02009 0.02242 0.02676 0.03320 0.03566 0.03649 0.03734 0.04099 0.04504 0.04529 0.04594 0.04641 0.04668 0.04989 0.05173 0.05274 0.05509 0.05903 0.06238 0.06363 0.06617 0.07165 0.07348 0.07899 0.08284 0.09240 0.10006 0.10332 0.10552 0.10799 0.11695 0.12497 0.12668 0.13303 0.13656 0.14093 0.16946 0.17148 0.17506 0.18408 0.18690 0.19983 0.21457 0.22237 0.23764 0.24233 0.25551 0.28620 0.29184 0.29927 0.30120 0.31271 0.32548 0.33331 0.34360 0.34490 0.34639 0.35174 0.35221 0.35326 0.35368 0.35452 0.35525 0.36139 0.36290 0.36705 0.36891 0.37142 0.39682 0.44915 0.46539 0.48017 0.55195 0.92351 1.10875 3.729933029e-13 0.00000000e+00 Linear search 1 2 0.00014754 0.00000003 0.00000003 0.00000001 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 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 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 2.54320 2.50794 2.04245 2.58189 2.21345 2.59024 2.03879 2.58965 2.04084 2.53256 2.59130 2.86989 2.09394 2.09519 2.88025 2.05981 2.06040 6.03314 2.81687 2.82369 2.81396 2.05307 2.05337 2.05251 2.05403 2.05333 2.04930 2.05219 2.05447 2.05352 5.71082 5.49135 5.87082 2.19053 2.18989 1.98203 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-0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00004 -0.00006 -0.00006 -0.00007 -0.00006 -0.00007 -0.00007 -0.00006 -0.00006 -0.00007 -0.00003 -0.00004 -0.00005 -0.00003 -0.00004 -0.00004 -0.00003 -0.00005 -0.00005 0.00010 0.00012 0.00012 0.00014 0.00012 0.00014 -0.00006 -0.00006 -0.00005 -0.00006 -0.00009 0.00004 0.00025 0.00024 0.00009 0.00009 2.54320 2.50794 2.04245 2.58190 2.21346 2.59024 2.03879 2.58965 2.04084 2.53253 2.59130 2.86989 2.09394 2.09519 2.88026 2.05981 2.06040 6.03184 2.81687 2.82369 2.81396 2.05307 2.05337 2.05251 2.05403 2.05333 2.04930 2.05219 2.05446 2.05352 5.71080 5.49229 5.87047 2.19053 2.18989 1.98204 2.12758 2.17357 1.84264 2.21980 2.22024 1.86534 2.12507 2.29276 1.91989 2.24125 2.12203 1.81486 1.87570 2.01598 1.97200 1.96330 1.79596 1.88548 1.81302 2.02577 1.94438 1.91890 1.83207 1.83979 1.89577 1.88532 1.93597 1.93703 1.89387 1.90444 1.90639 1.89643 1.89899 1.90131 1.92089 1.92168 1.92405 1.89023 1.89269 1.89131 1.92168 1.94535 1.92130 1.90194 1.90104 1.89338 1.93117 1.91537 1.92037 1.85011 1.84331 1.76283 0.59120 1.87136 1.63026 1.50629 1.61512 3.09836 3.08960 3.13655 3.16819 3.12311 3.12054 -0.00023 -3.10942 3.13866 0.02947 -0.00231 -3.14112 0.00270 3.13871 3.11188 -0.03530 0.99210 -2.07057 -0.00426 3.14075 -3.13952 0.00549 0.00399 -3.14074 2.08016 -2.14166 -0.09556 -1.07857 1.01656 3.11913 3.04762 -1.14043 0.96213 1.13698 -3.05107 -0.94850 1.00641 -1.21968 -3.13772 -2.90446 1.30522 -0.81742 1.22392 -0.84959 -2.97222 -0.77651 -2.85002 1.31053 -0.98419 -3.07558 1.10951 1.11592 -0.97547 -3.07356 -3.09169 1.10010 -0.99799 3.12799 1.04287 -1.04241 1.05965 -1.02548 -3.11076 -1.01470 -3.09982 1.09808 1.17090 -0.93746 -3.02763 -3.03673 1.13811 -0.95206 -0.96897 -3.07732 1.11569 -2.61140 -3.01851 -0.52162 -0.92873 1.60085 1.19374 2.58491 0.49460 -1.62493 0.29713 1.51027 -0.29045 -2.32066 0.84198 0.12093 0.67131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.001314 0.000148 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.160991e-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 1 1 1 2 2 3 3 4 4 9 10 11 11 11 12 12 12 14 15 15 15 18 18 18 19 19 19 20 20 20 27 27 28 30 30 2 6 8 3 9 4 5 6 7 10 11 12 13 14 15 16 17 31 18 19 20 21 22 23 24 25 26 27 28 29 30 32 30 31 32 1.3458 1.3271 1.0808 1.3663 1.1713 1.3707 1.0789 1.3704 1.08 1.3402 1.3713 1.5187 1.1081 1.1087 1.5242 1.09 1.0903 3.1926 1.4906 1.4942 1.4891 1.0864 1.0866 1.0861 1.0869 1.0866 1.0844 1.086 1.0872 1.0867 3.022 2.9059 3.1067 1.1592 1.1588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 6 1 9 10 10 10 12 12 13 11 11 11 15 15 16 12 12 12 18 18 19 15 15 15 21 21 22 15 15 15 24 24 25 15 15 15 27 27 28 20 20 20 27 27 28 28 14 1 1 1 2 2 2 3 3 3 4 4 4 6 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 27 27 28 30 30 30 30 31 6 8 8 3 9 9 4 5 5 6 7 7 4 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 32 30 28 31 31 32 30 113.5622 121.9011 124.5365 105.5755 127.1832 127.2124 106.8761 121.7578 131.3651 110.0019 128.4141 121.5836 103.9836 107.4687 115.5071 112.9878 112.4883 102.9014 108.0302 103.8784 116.0679 111.4047 109.945 104.97 105.4127 108.6194 108.0208 110.9225 110.983 108.5107 109.1163 109.2293 108.6574 108.8041 108.9368 110.0591 110.1042 110.2399 108.3025 108.4427 108.3645 110.1044 111.4607 110.0819 108.9736 108.9206 108.4827 110.6476 109.7431 110.0294 106.0082 105.616 100.9968 33.872 107.2463 93.4304 86.2809 92.5125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A59 A60 A61 A62 A63 2 11 31 2 11 9 14 30 9 14 10 31 32 10 31 20 2 28 20 2 -1 -1 -1 -2 -2 177.5232 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.0173 179.7113 181.5271 178.9459 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 6 6 8 8 2 8 1 1 9 9 1 3 2 2 5 5 3 7 9 9 9 10 10 10 13 13 13 14 14 14 10 12 13 11 11 11 16 16 16 17 17 17 12 12 12 19 19 19 20 20 20 12 12 12 18 18 18 20 20 20 12 12 12 18 18 18 19 19 19 15 15 28 28 29 29 15 27 29 20 20 20 20 20 27 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 27 27 28 28 28 30 2 2 2 2 6 6 3 3 3 3 10 10 4 4 4 4 6 6 11 11 11 12 12 12 12 12 12 12 12 12 31 31 31 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 27 27 27 27 27 27 28 28 28 30 30 30 30 30 31 3 9 3 9 4 4 4 5 4 5 11 11 6 7 6 7 1 1 12 13 14 15 16 17 15 16 17 15 16 17 30 30 30 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 32 30 32 30 32 30 30 30 28 31 27 31 32 14 -0.0131 -178.1581 179.8322 1.6872 -0.1324 -179.973 0.1547 179.8345 178.299 -2.0212 56.8434 -118.636 -0.2441 179.9517 -179.8812 0.3146 0.2289 -179.9512 119.179 -122.713 -5.4797 -61.8014 58.2405 178.7089 174.6114 -65.3468 55.1216 65.1397 -174.8184 -54.35 57.6746 -69.8708 -179.7683 -166.4136 74.7832 -46.8357 70.1258 -48.6773 -170.2962 -44.4906 -163.2937 75.0874 -56.3885 -176.2165 63.5718 63.9385 -55.8895 -176.1012 -177.1387 63.0333 -57.1784 179.2245 59.7555 -59.7219 60.7172 -58.7518 -178.2292 -58.1344 -177.6034 62.9192 67.0891 -53.7098 -173.4676 -173.99 65.211 -54.5468 -55.5158 -176.3148 63.9274 -149.6282 -172.955 -29.8937 -53.2206 91.715 68.3881 148.1078 28.3415 -93.0983 17.0276 86.5371 -16.6441 -132.9786 48.2284 6.924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 PCM SMD-Coulomb. Total charges None On-the-fly selection Ethanol 24.852000 1.852593 0.000000 1.345506 0.000000 2.157882 1.366109 0.000000 2.125403 2.200449 1.371540 0.000000 3.187591 2.140905 1.079163 2.235440 0.000000 1.328399 2.238336 2.245146 1.369923 3.303316 0.000000 3.157321 3.255385 2.211382 1.080137 2.754828 2.143266 0.000000 1.080922 2.125602 3.193120 3.175240 4.176287 2.134139 4.168277 0.000000 2.343084 1.267743 2.358854 3.435765 2.701231 3.458531 4.460657 2.689234 0.000000 3.593172 2.617131 3.613774 4.770977 3.710741 4.782481 5.775569 3.687718 1.350000 0.000000 4.017524 3.276153 4.337355 5.375700 4.519109 5.234525 6.388749 3.921129 2.194713 1.377143 0.000000 5.240171 4.344553 5.124949 6.259272 5.047129 6.334886 7.176350 5.284789 3.321789 2.445421 1.517659 0.000000 4.623963 4.086470 5.270332 6.229217 5.530724 5.911212 7.276395 4.284349 3.008697 2.069838 1.106345 2.072016 0.000000 3.424817 2.940033 4.027952 4.866476 4.400512 4.585260 5.872362 3.280803 2.220829 2.070166 1.105812 2.141163 1.744892 0.000000 5.344613 4.305820 4.691767 5.847569 4.393460 6.208484 6.614951 5.666167 3.547496 3.084304 2.578408 1.523562 3.451707 2.858985 0.000000 6.001561 5.013179 5.762000 6.987300 5.561841 7.127972 7.899397 6.046422 3.868587 2.738455 2.168040 1.089903 2.443567 3.062835 2.090025 0.000000 5.786261 5.064225 5.889599 6.911200 5.900091 6.869393 7.823205 5.711872 4.141265 3.358807 2.148531 1.090212 2.353322 2.431111 2.097583 1.770994 0.000000 6.757517 5.762100 6.057354 7.165727 5.680402 7.565050 7.852729 7.054984 5.036176 4.491017 3.828303 2.440845 4.493085 4.087609 1.490693 2.695058 2.485972 0.000000 5.474974 4.224134 4.352376 5.650701 3.767008 6.255466 6.340581 5.971958 3.468862 3.043736 3.196912 2.484742 4.130862 3.698196 1.494008 2.563462 3.372027 2.422113 0.000000 4.556526 3.704857 3.957865 4.895480 3.836400 5.233620 5.600523 4.966364 3.359167 3.448619 2.930123 2.482364 3.907484 2.637595 1.488976 3.375248 2.795011 2.428063 2.431219 0.000000 7.420189 6.364185 6.726269 7.919316 6.294674 8.314776 8.642463 7.667589 5.483443 4.706614 4.108549 2.617848 4.612567 4.605165 2.107289 2.419942 2.704662 1.086372 2.671531 3.368295 0.000000 7.120382 6.086926 6.143133 7.213099 5.641825 7.774449 7.773115 7.552638 5.517057 5.151365 4.658230 3.388749 5.437048 4.833736 2.108019 3.640708 3.524655 1.086683 2.604098 2.673060 1.780991 0.000000 6.957282 6.123357 6.522615 7.516641 6.291464 7.771866 8.222784 7.145695 5.449404 4.942972 4.018093 2.685033 4.546790 4.085236 2.110602 3.134050 2.274696 1.086116 3.367058 2.627350 1.781001 1.781801 0.000000 5.888101 4.644482 4.462449 5.686587 3.720745 6.473014 6.217211 6.519918 4.138416 3.973461 4.147381 3.417941 5.134676 4.476509 2.105196 3.572539 4.173246 2.645008 1.086909 2.622611 3.043333 2.358259 3.614412 0.000000 6.322033 5.057385 5.266540 6.603075 4.650605 7.180814 7.309351 6.741880 4.146003 3.422772 3.593052 2.704588 4.333671 4.318817 2.106955 2.323687 3.573264 2.617773 1.086473 3.368789 2.402347 2.896973 3.630910 1.781555 0.000000 4.634421 3.330254 3.504387 4.853229 2.962860 5.439972 5.600914 5.166098 2.559151 2.284320 2.844551 2.688161 3.828016 3.352095 2.104862 2.843976 3.709811 3.360900 1.084590 2.676256 3.638236 3.612134 4.187452 1.794780 1.779099 0.000000 3.513219 2.628124 2.925377 3.883235 2.944895 4.204218 4.664655 4.008106 2.431142 2.854617 2.640556 2.763607 3.697858 2.241629 2.108345 3.655032 3.288686 3.368149 2.614712 1.086010 4.189672 3.625897 3.648136 2.896906 3.626479 2.398341 0.000000 4.804763 4.205240 4.631911 5.396853 4.699958 5.508824 6.125423 5.032686 3.890168 3.939909 3.081699 2.654766 3.864530 2.545082 2.109463 3.669849 2.542468 2.695791 3.374227 1.087102 3.659723 3.096432 2.435122 3.635316 4.191555 3.640878 1.787416 0.000000 5.151265 4.282901 4.197480 5.059767 3.904251 5.607922 5.583914 5.706865 4.128928 4.341548 3.978799 3.414311 4.976899 3.700521 2.103129 4.176812 3.704681 2.597826 2.679748 1.086712 3.611382 2.378424 2.880709 2.407702 3.643071 3.081771 1.776894 1.781272 0.000000 3.175557 3.497245 3.891140 3.833653 4.573215 3.416830 4.482265 3.337256 4.025392 4.855162 4.379565 4.975674 5.026470 3.331219 4.781056 6.038074 5.001400 5.731907 5.590820 3.461034 6.667209 5.999044 5.505137 5.790697 6.571942 5.294835 2.984005 3.085744 3.873618 0.000000 3.335086 3.819212 4.540398 4.536698 5.295094 3.839789 5.302679 3.113166 4.147209 4.806429 4.156477 4.898451 4.565919 3.052161 5.049044 5.952937 4.789595 5.998709 5.996393 3.930428 6.845118 6.447227 5.662845 6.373526 6.880840 5.682832 3.500736 3.373940 4.563385 1.159239 0.000000 3.449459 3.567642 3.539187 3.416861 4.080572 3.385910 3.864033 3.928343 4.249359 5.185053 4.884736 5.314620 5.697486 3.953199 4.788525 6.342414 5.455587 5.689362 5.415068 3.346111 6.686153 5.748219 5.580733 5.402912 6.466151 5.156246 2.878795 3.210396 3.442851 1.158901 2.317990 0.000000 C9H17N3O3 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 0 198.1146 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198.1146 AuxInfo=1/0/N:1;3;4;11;12;18;19;20;30;2;6;15;10;31;32;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29/rA:32nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4872,-.7684,.8145;1.4325,-1.3242,.1902;1.8101,-1.4623,-1.1156;3.0895,-.9804,-1.213;1.1509,-1.8896,-1.8552;3.5179,-.5372,.011;3.7209,-.9248,-2.0874;2.4702,-.5394,1.8706;.3954,-1.5985,.6605;-.8066,-1.8463,1.1989;-1.2835,-.6636,1.703;-2.5861,-.1721,1.0964;-1.5191,-.7178,2.7844;-.5413,.1571,1.6333;-2.5564,.1337,-.3965;-3.3832,-.9056,1.2177;-2.8926,.7576,1.5765;-3.7884,.9017,-.7346;-2.5478,-1.1266,-1.1993;-1.3613,.9485,-.7502;-4.6545,.3223,-.4271;-3.8136,1.0685,-1.808;-3.7678,1.851,-.2072;-2.5405,-.8601,-2.253;-3.4459,-1.6908,-.9629;-1.6669,-1.6982,-.9285;-.4685,.348,-.6034;-1.3373,1.8322,-.1174;-1.4399,1.2403,-1.7941;1.7243,2.2857,.1513;1.672,2.4336,1.2998;1.7676,2.1611,-1; 0.000000 1.345802 0.000000 2.159939 1.366280 0.000000 2.125614 2.198377 1.370696 0.000000 3.189019 2.140648 1.078880 2.235476 0.000000 1.327147 2.236169 2.245389 1.370386 3.303650 0.000000 3.157082 3.253265 2.210130 1.079964 2.754950 2.143484 0.000000 1.080819 2.125253 3.194553 3.175933 4.176730 2.134457 4.168753 0.000000 2.255776 1.171308 2.274721 3.339205 2.642746 3.361276 4.366207 2.625051 0.000000 3.486966 2.510678 3.514422 4.663328 3.627794 4.671834 5.669835 3.591191 1.340172 0.000000 3.875455 3.178321 4.260614 5.265643 4.482198 5.092407 6.283288 3.759535 2.186255 1.371255 0.000000 5.116074 4.277599 5.087649 6.180597 5.062308 6.210524 7.105055 5.128456 3.333823 2.445461 1.518682 0.000000 4.464768 3.976132 5.181481 6.106362 5.479739 5.752922 7.157865 4.096555 2.991983 2.072424 1.108066 2.070182 0.000000 3.270970 2.858820 3.963372 4.751694 4.384331 4.426212 5.760294 3.100110 2.214963 2.067042 1.108726 2.139627 1.745407 0.000000 5.264831 4.287271 4.704281 5.812430 4.468266 6.124792 6.586654 5.555147 3.582035 3.086644 2.581437 1.524164 3.452385 2.860325 0.000000 5.885893 4.941868 5.720540 6.914515 5.565002 7.015509 7.835361 5.901108 3.881849 2.743046 2.168586 1.090002 2.442219 3.062428 2.090329 0.000000 5.643721 4.996180 5.855794 6.825497 5.927380 6.724677 7.745492 5.525212 4.147435 3.357710 2.150548 1.090314 2.349913 2.427380 2.096469 1.770815 0.000000 6.676235 5.750405 6.089042 7.146816 5.783059 7.483838 7.845745 6.930631 5.069669 4.492310 3.829654 2.439416 4.489458 4.087162 1.490622 2.691090 2.482814 0.000000 5.434643 4.220478 4.371613 5.639293 3.833165 6.213303 6.334577 5.911823 3.513419 3.049735 3.199348 2.486439 4.134541 3.701022 1.494230 2.566785 3.372528 2.422593 0.000000 4.495253 3.722207 4.000414 4.872874 3.948055 5.156866 5.579091 4.874741 3.400540 3.452210 2.936551 2.483124 3.910876 2.641998 1.489085 3.376205 2.791931 2.427580 2.432226 0.000000 7.330426 6.335857 6.741619 7.892059 6.374540 8.229109 8.628976 7.535448 5.511257 4.706690 4.107617 2.615967 4.607112 4.603326 2.106765 2.414381 2.703348 1.086436 2.670895 3.367719 0.000000 7.067688 6.102397 6.205672 7.225347 5.779215 7.722551 7.798747 7.456798 5.560808 5.155553 4.661403 3.388379 5.435566 4.835431 2.108748 3.638323 3.521341 1.086597 2.606047 2.673400 1.780687 0.000000 6.857847 6.105925 6.551008 7.486741 6.395429 7.670200 8.204926 6.995960 5.475774 4.941195 4.017875 2.681084 4.539190 4.082493 2.110093 3.126795 2.267794 1.086143 3.367278 2.626882 1.780805 1.782409 0.000000 5.890356 4.687145 4.536972 5.726606 3.852925 6.475682 6.263993 6.497274 4.201615 3.986796 4.155533 3.419581 5.141823 4.487219 2.105765 3.571819 4.172039 2.639434 1.086945 2.630601 3.033291 2.353375 3.611298 0.000000 6.261924 5.026162 5.263117 6.578669 4.686804 7.125539 7.294808 6.659924 4.171268 3.415154 3.582990 2.699291 4.324455 4.311799 2.107281 2.318516 3.570645 2.624994 1.086575 3.369985 2.408453 2.909206 3.635796 1.781577 0.000000 4.599949 3.316265 3.490017 4.818747 2.972497 5.395645 5.565101 5.127734 2.605391 2.299499 2.853401 2.697000 3.842915 3.357370 2.104705 2.860046 3.715911 3.361190 1.084441 2.670273 3.641340 3.610627 4.186938 1.794426 1.779281 0.000000 3.463066 2.653227 2.954894 3.846507 3.032535 4.129405 4.623104 3.942580 2.476440 2.859646 2.647114 2.764835 3.703636 2.246063 2.109090 3.658404 3.285733 3.368335 2.617908 1.085974 4.189812 3.627703 3.647118 2.911061 3.626448 2.393547 0.000000 4.717905 4.210610 4.664378 5.357990 4.802401 5.404021 6.088309 4.906503 3.921404 3.942803 3.089642 2.655196 3.867297 2.550441 2.109315 3.669330 2.538287 2.693424 3.374981 1.087176 3.657762 3.094087 2.432213 3.641033 4.191978 3.637351 1.787157 0.000000 5.124605 4.331774 4.280970 5.077893 4.063530 5.567518 5.604258 5.646762 4.177561 4.345759 3.984790 3.415126 4.980188 3.705104 2.103380 4.177554 3.701862 2.598538 2.680200 1.086676 3.611737 2.379935 2.882741 2.415287 3.647735 3.071713 1.776933 1.781036 0.000000 3.217050 3.621914 3.957324 3.793756 4.667785 3.347431 4.393788 3.390211 4.136755 4.957490 4.489294 5.051180 5.145351 3.443962 4.822487 6.116307 5.067764 5.752438 5.632028 3.481685 6.699167 5.999114 5.520972 5.819474 6.617069 5.342141 3.022034 3.106707 3.858752 0.000000 3.339588 3.925524 4.586031 4.469771 5.377328 3.727448 5.191320 3.130729 4.277436 4.946843 4.300077 4.996310 4.724297 3.192602 5.103624 6.059099 4.870422 6.025081 6.060348 3.950855 6.889430 6.450901 5.674689 6.420029 6.951522 5.760708 3.543102 3.380280 4.547558 1.159179 0.000000 3.520195 3.698070 3.625475 3.414909 4.185621 3.371357 3.810543 4.003293 4.332952 5.245975 4.959258 5.365936 5.780307 4.035029 4.813665 6.391674 5.506814 5.703086 5.428755 3.364900 6.704625 5.744227 5.600461 5.409011 6.482162 5.166713 2.905898 3.244609 3.430221 1.158842 2.317886 0.000000 C9H17N3O3 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 0 198.1146 AuxInfo=1/0/N:1;3;4;11;12;18;19;20;30;2;6;15;10;31;32;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29/rA:32nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4738,-.8533,.7925;1.4077,-1.3652,.1502;1.7838,-1.4702,-1.1591;3.0739,-1.0142,-1.2403;1.1163,-1.8589,-1.9123;3.5105,-.6198,-.0026;3.7076,-.9451,-2.1121;2.4605,-.6576,1.8554;.3641,-1.6309,.6109;-.8439,-1.8687,1.1404;-1.2949,-.6922,1.6815;-2.5853,-.1525,1.09;-1.5331,-.7754,2.7605;-.5344,.1135,1.6385;-2.5467,.1997,-.3924;-3.3988,-.8715,1.1875;-2.8715,.7681,1.5993;-3.7607,1.0056,-.7066;-2.5653,-1.0343,-1.2347;-1.3332,.9984,-.7193;-4.64,.4363,-.4182;-3.7808,1.2069,-1.7742;-3.7196,1.9369,-.1493;-2.5507,-.7347,-2.2795;-3.4761,-1.5854,-1.017;-1.6978,-1.6338,-.9817;-.4542,.3736,-.591;-1.2903,1.8608,-.0586;-1.4039,1.3248,-1.7533;1.7804,2.2367,.2262;1.7299,2.3492,1.3789;1.8224,2.1477,-.9284; 0.7715072 0.3653139 0.3198840 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= 637 637 637 637 637 MxSgAt= 32 MxSgA2= 32. 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 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= 639 639 639 639 639 MxSgAt= 32 MxSgA2= 32. 1 -6.61785464e+00 2.58469626e+00 -1.89497259e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 6 7 6 6 1 7 1 1 1 8 6 6 1 1 7 1 1 6 6 6 1 1 1 1 1 1 1 1 1 6 8 8 0.000005704 -0.000007477 -0.000005313 -0.018082255 -0.004640599 0.008763464 0.000009312 0.000003769 -0.000003533 0.000001898 0.000012160 -0.000001284 0.000006185 0.000010269 -0.000005623 -0.000000205 0.000008680 0.000007216 0.000006023 0.000017070 0.000003459 -0.000003196 -0.000004783 0.000005308 -0.000881602 0.000724094 0.000340474 0.018956352 0.003927354 -0.009110255 0.000004284 -0.000016802 -0.000002463 -0.000005341 -0.000008502 -0.000020395 -0.000006302 -0.000015604 -0.000007936 -0.000004142 -0.000005384 0.000003701 0.000007919 0.000011996 0.000010586 -0.000004211 -0.000009585 -0.000007547 -0.000001456 -0.000012946 0.000002292 -0.000006882 -0.000001887 -0.000003917 0.000008040 -0.000010303 -0.000015168 -0.000011683 -0.000003235 0.000007493 0.000000284 -0.000003867 -0.000003889 0.000002996 0.000003170 -0.000000696 -0.000001435 -0.000002233 0.000005422 0.000002745 0.000009674 -0.000002649 0.000005362 -0.000001687 -0.000011470 -0.000000604 0.000000486 -0.000006004 0.000002202 0.000003598 -0.000000014 0.000000063 -0.000000797 0.000010472 0.000001874 0.000007181 0.000005094 -0.000005878 0.000004094 0.000021744 -0.000007783 -0.000004840 0.000014440 0.000001732 0.000006935 0.000006993 0.018956352 0.003035361 (Enter /apps/gaussian/g16c02/g16/l716.exe) Closed 1 1 1 -743.309499548927 -743.309500375240 -0.000000826313 -743.309500374656 0.000000000584 -743.309500379969 -0.000000005313 -743.309500381627 -0.000000001658 -743.309500381659 -0.000000000032 -743.309500382 6 7.402926941117e+02 -3.855483615988e+03 1.312160502156e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14763101230 LenY= 14762688424 Requested convergence on RMS density matrix=1.00D-08 within 32 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 /apps/gaussian/g16c02/g16/l716.exe) PT73631.700S Wed Jul 9 01:28:01 2025 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C N C C H N H H H O C C H H N H H C C C H H H H H H H H H C O O 0.279419 -0.542098 -0.011710 0.021255 0.118773 -0.709838 0.093512 0.119097 0.403503 -0.849048 0.097856 0.016721 0.024776 0.041986 0.150253 0.098401 0.092818 -0.134020 -0.179281 -0.215334 0.124070 0.118394 0.122218 0.117242 0.123429 0.120787 0.067902 0.142439 0.143308 0.848909 -0.422569 -0.423168 -0.00000 -19.03416 -19.03408 -18.88238 -14.29816 -14.17207 -14.13921 -10.21536 -10.08960 -10.08877 -10.08635 -10.08321 -10.07610 -10.07033 -10.04739 -10.03974 -1.11912 -1.08052 -0.97695 -0.94711 -0.91212 -0.80258 -0.71653 -0.70435 -0.69988 -0.67809 -0.61127 -0.55308 -0.53028 -0.52450 -0.52373 -0.49201 -0.48237 -0.47925 -0.47440 -0.47120 -0.46993 -0.46355 -0.41654 -0.39924 -0.38843 -0.38074 -0.37494 -0.36829 -0.36151 -0.36118 -0.35948 -0.35814 -0.35280 -0.34832 -0.33876 -0.33315 -0.33264 -0.30904 -0.23963 -0.23723 -0.19400 -0.19146 -0.18544 0.01766 0.02054 0.02336 0.03027 0.03837 0.04397 0.06796 0.07144 0.07424 0.08016 0.08336 0.08969 0.10104 0.10947 0.11181 0.11729 0.12154 0.12316 0.12945 0.13219 0.14144 0.14891 0.15052 0.15914 0.16163 0.17026 0.17735 0.17866 0.19428 0.20328 0.21550 0.23163 0.24151 0.24539 0.24991 0.25458 0.25673 0.26640 0.26973 0.27018 0.28116 0.28510 0.28703 0.29872 0.30192 0.31241 0.31865 0.32561 0.32843 0.34343 0.34576 0.35273 0.35627 0.36524 0.36905 0.38259 0.38309 0.38816 0.39374 0.40042 0.40367 0.40737 0.41197 0.41762 0.42342 0.42364 0.42781 0.43221 0.43584 0.44202 0.44557 0.45077 0.45729 0.46434 0.46586 0.47337 0.48044 0.48362 0.48819 0.49765 0.50468 0.51464 0.52276 0.53019 0.53681 0.55535 0.56869 0.57891 0.58180 0.59012 0.59387 0.61010 0.61360 0.62737 0.64149 0.64604 0.65780 0.66759 0.68185 0.68302 0.69047 0.70730 0.70926 0.72161 0.72872 0.74249 0.75539 0.76523 0.76960 0.78533 0.80313 0.80653 0.81817 0.82937 0.84344 0.85218 0.85999 0.87393 0.88476 0.89114 0.89651 0.90406 0.91452 0.92395 0.93411 0.94504 0.95814 0.95916 0.97034 0.98403 0.99223 1.00111 1.00121 1.01653 1.02625 1.05592 1.07495 1.09192 1.09784 1.10848 1.12772 1.13171 1.13780 1.15400 1.16845 1.17560 1.18779 1.20129 1.21701 1.22545 1.23305 1.25585 1.27225 1.29228 1.31014 1.31907 1.34503 1.35774 1.36893 1.38242 1.38886 1.40190 1.40958 1.42234 1.42921 1.43544 1.44466 1.45895 1.46834 1.48348 1.49586 1.51313 1.51962 1.52616 1.53404 1.54006 1.54301 1.55132 1.56124 1.56826 1.56978 1.57998 1.58239 1.59212 1.59287 1.60474 1.61598 1.62521 1.63381 1.63829 1.64763 1.65722 1.66483 1.67938 1.69125 1.69961 1.70797 1.71335 1.73911 1.74785 1.75301 1.77167 1.77688 1.78450 1.80150 1.81875 1.84279 1.85601 1.86917 1.87612 1.89859 1.91513 1.92378 1.93387 1.94180 1.94684 1.95485 1.96936 1.98863 2.01856 2.02787 2.04462 2.06963 2.08228 2.08832 2.09754 2.10173 2.11093 2.13215 2.13293 2.14725 2.15824 2.17593 2.19700 2.21862 2.23926 2.25601 2.26425 2.27475 2.27857 2.28876 2.30330 2.30939 2.31950 2.32468 2.33941 2.35338 2.38182 2.39013 2.40901 2.41166 2.41975 2.42430 2.43432 2.44068 2.45020 2.45884 2.48522 2.48645 2.50395 2.50717 2.52416 2.53046 2.54445 2.55384 2.58082 2.58650 2.59646 2.62085 2.63706 2.64207 2.64967 2.65692 2.66614 2.67421 2.67740 2.68112 2.69736 2.70798 2.71420 2.72183 2.73688 2.74910 2.76162 2.77361 2.78757 2.80122 2.80675 2.81526 2.82160 2.82453 2.83297 2.84641 2.87071 2.87289 2.87770 2.88216 2.90253 2.91201 2.92001 2.94210 2.94954 2.95594 2.96290 2.97091 2.98138 2.98615 2.98839 2.99543 3.00734 3.02526 3.03272 3.04703 3.04974 3.06810 3.07552 3.08552 3.10539 3.11520 3.12690 3.13135 3.13734 3.14168 3.16622 3.17067 3.19451 3.20052 3.20356 3.21177 3.23262 3.24651 3.25422 3.27631 3.30246 3.30490 3.32240 3.33136 3.34034 3.34975 3.35444 3.36839 3.37190 3.38328 3.38874 3.40152 3.42065 3.42530 3.43263 3.44045 3.44762 3.46425 3.47016 3.47773 3.48973 3.49647 3.50347 3.51847 3.52641 3.53841 3.54827 3.56348 3.57627 3.58418 3.59436 3.61242 3.61868 3.62224 3.63821 3.65238 3.67142 3.68490 3.70570 3.71011 3.72228 3.73391 3.75145 3.75445 3.79566 3.80942 3.84517 3.85616 3.86726 3.89007 3.90338 3.91804 3.92434 3.93530 3.93831 3.99380 4.01587 4.05344 4.07075 4.11970 4.13721 4.18061 4.18966 4.21224 4.22176 4.23417 4.25165 4.25837 4.28657 4.31038 4.34043 4.35037 4.36323 4.36704 4.38666 4.42041 4.44060 4.45330 4.47584 4.50684 4.54198 4.62177 4.62802 4.64241 4.70351 4.74509 4.77253 4.82585 4.87950 4.91509 4.94247 4.94599 4.95788 4.97009 5.05898 5.07070 5.20318 5.21179 5.21318 5.22860 5.23252 5.25785 5.28312 5.28357 5.31166 5.31589 5.32798 5.32926 5.34223 5.34335 5.34647 5.36761 5.37860 5.39790 5.41323 5.42929 5.43846 5.44764 5.47499 5.51219 5.52720 5.54970 5.57795 5.60689 5.67637 5.70964 5.76752 5.79116 5.79492 5.85148 5.86069 5.94646 5.95299 5.97739 6.03905 6.07006 6.11412 6.13704 6.16380 6.19779 6.26698 6.27291 6.41271 6.42722 6.44907 6.47106 6.57108 6.62684 6.64148 6.66228 6.92425 6.96945 7.00478 7.02650 7.06259 7.20408 7.21127 7.23310 7.40079 7.53883 7.70259 22.52304 22.52989 22.55168 22.58086 22.61298 22.69774 22.95372 22.99143 24.15365 32.38607 32.65900 32.70771 44.14689 44.24920 44.31788 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 C N C C H N H H H O C C H H N H H C C C H H H H H H H H H C O O 0.287656 -0.520706 -0.005407 0.016336 0.120269 -0.710462 0.094532 0.121565 0.411380 -0.876990 0.098135 0.019361 0.019643 0.029223 0.151019 0.097183 0.091243 -0.133940 -0.177225 -0.213516 0.123844 0.118317 0.121967 0.116076 0.123101 0.119115 0.073265 0.140716 0.141293 0.849590 -0.422889 -0.423695 -0.00000 -6.31779690e+00 2.80592535e+00 -1.75416459e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -16.0582 7.1320 -4.4586 18.1276 -86.1665 -98.3579 -88.3846 -3.7453 7.1389 6.0121 4.8032 -7.3883 2.5851 -3.7453 7.1389 6.0121 -234.8402 58.8519 -12.4861 -14.3545 36.6723 -20.5322 -16.1701 2.6130 -19.1884 -4.6144 -3137.3220 -1130.2294 -680.5193 72.3971 29.9079 28.3837 29.1373 27.1756 3.9929 -688.0480 -580.7802 -331.1032 1.4847 25.2717 -18.7125 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -743.3095004 7.792E-9 2.931E-6 3.6979412,-5.3142304,1.6162892,-2.4088669,5.2840656,4.8192645 C01 [X(C9H17N3O3)] -6.3802619 2.6064954 -1.8339325 -0.000000453 -0.000002276 -0.000001316 0.000001424 -0.000002322 -0.000001830 0.000000143 0.000002401 -0.000003328 0.000000220 0.000002514 -0.000001628 0.000000202 0.000004409 -0.000004387 -0.000000160 -0.000000675 -0.000000256 0.000000299 0.000005057 -0.000001204 -0.000000380 -0.000005325 -0.000000484 -0.000000711 -0.000001474 -0.000003578 0.000000208 -0.000003665 -0.000005579 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AuxInfo=1/0/N:1;3;4;11;12;18;19;20;30;2;6;15;10;31;32;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29/rA:32nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4872,-.7684,.8145;1.4325,-1.3242,.1902;1.8101,-1.4623,-1.1156;3.0895,-.9804,-1.213;1.1509,-1.8896,-1.8552;3.5179,-.5372,.011;3.7209,-.9248,-2.0874;2.4702,-.5394,1.8706;.3954,-1.5985,.6605;-.8066,-1.8463,1.1989;-1.2835,-.6636,1.703;-2.5861,-.1721,1.0964;-1.5191,-.7178,2.7844;-.5413,.1571,1.6333;-2.5564,.1337,-.3965;-3.3832,-.9056,1.2177;-2.8926,.7576,1.5765;-3.7884,.9017,-.7346;-2.5478,-1.1266,-1.1993;-1.3613,.9485,-.7502;-4.6545,.3223,-.4271;-3.8136,1.0685,-1.808;-3.7678,1.851,-.2072;-2.5405,-.8601,-2.253;-3.4459,-1.6908,-.9629;-1.6669,-1.6982,-.9285;-.4685,.348,-.6034;-1.3373,1.8322,-.1174;-1.4399,1.2403,-1.7941;1.7243,2.2857,.1513;1.672,2.4336,1.2998;1.7676,2.1611,-1; Gaussian 16 GINC-C0168 OSASU81 Checking optimization ES64L-G16RevC.02 90 C1[X(C9H17N3O3)] RM06L def2TZVP Freq #PGeom=AllCheck Guess=TCheck SCRF=Check GenChk RM06L/def2TZVP 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 0 198.1146 AuxInfo=1/0/N:1;3;4;11;12;18;19;20;30;2;6;15;10;31;32;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29/rA:32nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4872,-.7684,.8145;1.4325,-1.3242,.1902;1.8101,-1.4623,-1.1156;3.0895,-.9804,-1.213;1.1509,-1.8896,-1.8552;3.5179,-.5372,.011;3.7209,-.9248,-2.0874;2.4702,-.5394,1.8706;.3954,-1.5985,.6605;-.8066,-1.8463,1.1989;-1.2835,-.6636,1.703;-2.5861,-.1721,1.0964;-1.5191,-.7178,2.7844;-.5413,.1571,1.6333;-2.5564,.1337,-.3965;-3.3832,-.9056,1.2177;-2.8926,.7576,1.5765;-3.7884,.9017,-.7346;-2.5478,-1.1266,-1.1993;-1.3613,.9485,-.7502;-4.6545,.3223,-.4271;-3.8136,1.0685,-1.808;-3.7678,1.851,-.2072;-2.5405,-.8601,-2.253;-3.4459,-1.6908,-.9629;-1.6669,-1.6982,-.9285;-.4685,.348,-.6034;-1.3373,1.8322,-.1174;-1.4399,1.2403,-1.7941;1.7243,2.2857,.1513;1.672,2.4336,1.2998;1.7676,2.1611,-1; Checking optimization 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 12 14 12 12 1 14 1 1 1 16 12 12 1 1 14 1 1 12 12 12 1 1 1 1 1 1 1 1 1 12 16 16 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 14.0030740 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 14.0030740 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 0 2 0 0 1 2 1 1 1 0 0 0 1 1 2 1 1 0 0 0 1 1 1 1 1 1 1 1 1 0 0 0 3.6000000 4.5500000 3.6000000 3.6000000 1.0000000 4.5500000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 4.5500000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 5.6000000 5.6000000 (Enter /apps/gaussian/g16c02/g16/l101.exe) Structure from the checkpoint file: "run.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 1 1 1 2 2 3 3 4 4 9 10 11 11 11 12 12 12 14 15 15 15 18 18 18 19 19 19 20 20 20 27 27 28 30 30 2 6 8 3 9 4 5 6 7 10 11 12 13 14 15 16 17 31 18 19 20 21 22 23 24 25 26 27 28 29 30 32 30 31 32 1.3458 1.3271 1.0808 1.3663 1.1713 1.3707 1.0789 1.3704 1.08 1.3402 1.3713 1.5187 1.1081 1.1087 1.5242 1.09 1.0903 3.1926 1.4906 1.4942 1.4891 1.0864 1.0866 1.0861 1.0869 1.0866 1.0844 1.086 1.0872 1.0867 3.022 2.9059 3.1067 1.1592 1.1588 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 6 1 9 10 10 10 12 12 13 11 11 11 15 15 16 12 12 12 18 18 19 15 15 15 21 21 22 15 15 15 24 24 25 15 15 15 27 27 28 20 20 20 27 27 28 28 14 1 1 1 2 2 2 3 3 3 4 4 4 6 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 27 27 28 30 30 30 30 31 6 8 8 3 9 9 4 5 5 6 7 7 4 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 32 30 28 31 31 32 30 113.5622 121.9011 124.5365 105.5755 127.1832 127.2124 106.8761 121.7578 131.3651 110.0019 128.4141 121.5836 103.9836 107.4687 115.5071 112.9878 112.4883 102.9014 108.0302 103.8784 116.0679 111.4047 109.945 104.97 105.4127 108.6194 108.0208 110.9225 110.983 108.5107 109.1163 109.2293 108.6574 108.8041 108.9368 110.0591 110.1042 110.2399 108.3025 108.4427 108.3645 110.1044 111.4607 110.0819 108.9736 108.9206 108.4827 110.6476 109.7431 110.0294 106.0082 105.616 100.9968 33.872 107.2463 93.4304 86.2809 92.5125 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A59 A60 A61 A62 A63 A64 2 11 31 2 11 31 9 14 30 9 14 30 10 31 32 10 31 32 20 2 28 20 2 28 -1 -1 -1 -2 -2 -2 177.5232 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.0173 179.7113 181.5271 178.9459 178.7931 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 6 6 8 8 2 8 1 1 9 9 1 3 2 2 5 5 3 7 9 9 9 10 10 10 13 13 13 14 14 14 10 12 13 11 11 11 16 16 16 17 17 17 12 12 12 19 19 19 20 20 20 12 12 12 18 18 18 20 20 20 12 12 12 18 18 18 19 19 19 15 15 28 28 29 29 15 27 29 20 20 20 20 20 27 28 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 27 27 28 28 28 30 30 2 2 2 2 6 6 3 3 3 3 10 10 4 4 4 4 6 6 11 11 11 12 12 12 12 12 12 12 12 12 31 31 31 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 27 27 27 27 27 27 28 28 28 30 30 30 30 30 31 31 3 9 3 9 4 4 4 5 4 5 11 11 6 7 6 7 1 1 12 13 14 15 16 17 15 16 17 15 16 17 30 30 30 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 32 30 32 30 32 30 30 30 28 31 27 31 32 14 14 -0.0131 -178.1581 179.8322 1.6872 -0.1324 -179.973 0.1547 179.8345 178.299 -2.0212 56.8434 -118.636 -0.2441 179.9517 -179.8812 0.3146 0.2289 -179.9512 119.179 -122.713 -5.4797 -61.8014 58.2405 178.7089 174.6114 -65.3468 55.1216 65.1397 -174.8184 -54.35 57.6746 -69.8708 -179.7683 -166.4136 74.7832 -46.8357 70.1258 -48.6773 -170.2962 -44.4906 -163.2937 75.0874 -56.3885 -176.2165 63.5718 63.9385 -55.8895 -176.1012 -177.1387 63.0333 -57.1784 179.2245 59.7555 -59.7219 60.7172 -58.7518 -178.2292 -58.1344 -177.6034 62.9192 67.0891 -53.7098 -173.4676 -173.99 65.211 -54.5468 -55.5158 -176.3148 63.9274 -149.6282 -172.955 -29.8937 -53.2206 91.715 68.3881 148.1078 28.3415 -93.0983 17.0276 86.5371 -16.6441 -132.9786 48.2284 6.924 38.4586 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.03945 0.00082 0.00109 0.00162 0.00215 0.00240 0.00263 0.00375 0.00418 0.00452 0.00519 0.00783 0.00960 0.01206 0.01617 0.01988 0.02146 0.02678 0.03282 0.03552 0.03661 0.03729 0.04095 0.04500 0.04555 0.04598 0.04645 0.04669 0.05042 0.05144 0.05243 0.05537 0.06012 0.06234 0.06383 0.07005 0.07220 0.07344 0.07932 0.08289 0.09170 0.09968 0.10205 0.10546 0.10567 0.11739 0.12470 0.12911 0.13246 0.13768 0.14255 0.16866 0.17032 0.17523 0.18532 0.18650 0.21231 0.22036 0.23258 0.23813 0.24712 0.25761 0.28563 0.29029 0.29850 0.30001 0.31286 0.32533 0.33189 0.34296 0.34445 0.34761 0.35189 0.35255 0.35371 0.35377 0.35444 0.35468 0.36037 0.36360 0.36770 0.37021 0.38266 0.39884 0.45077 0.46697 0.53034 0.55432 0.92663 1.11083 R10 R5 R11 A4 A1 1 -0.80974 0.57045 0.04675 -0.04108 0.03716 A7 A3 A9 A19 A6 Angle between quadratic step and forces= 76.54 degrees. 1 2 0.00019728 0.00000006 0.00000005 0.00000001 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 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 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 2.54320 2.50794 2.04245 2.58189 2.21345 2.59024 2.03879 2.58965 2.04084 2.53256 2.59130 2.86989 2.09394 2.09519 2.88025 2.05981 2.06040 6.03314 2.81687 2.82369 2.81396 2.05307 2.05337 2.05251 2.05403 2.05333 2.04930 2.05219 2.05447 2.05352 5.71082 5.49135 5.87082 2.19053 2.18989 1.98203 2.12758 2.17357 1.84264 2.21976 2.22027 1.86534 2.12507 2.29275 1.91990 2.24125 2.12203 1.81486 1.87568 2.01598 1.97201 1.96329 1.79597 1.88548 1.81302 2.02577 1.94438 1.91890 1.83207 1.83980 1.89577 1.88532 1.93596 1.93702 1.89387 1.90444 1.90641 1.89643 1.89899 1.90131 1.92089 1.92168 1.92405 1.89023 1.89268 1.89132 1.92168 1.94536 1.92129 1.90195 1.90102 1.89338 1.93116 1.91538 1.92038 1.85019 1.84335 1.76273 0.59118 1.87180 1.63067 1.50589 1.61465 3.09836 3.08953 3.13655 3.16825 3.12320 3.12053 -0.00023 -3.10945 3.13866 0.02945 -0.00231 -3.14112 0.00270 3.13870 3.11190 -0.03528 0.99210 -2.07059 -0.00426 3.14075 -3.13952 0.00549 0.00399 -3.14074 2.08007 -2.14175 -0.09564 -1.07864 1.01649 3.11906 3.04754 -1.14052 0.96205 1.13690 -3.05116 -0.94859 1.00661 -1.21948 -3.13755 -2.90447 1.30521 -0.81744 1.22393 -0.84958 -2.97223 -0.77651 -2.85001 1.31052 -0.98416 -3.07556 1.10954 1.11594 -0.97546 -3.07355 -3.09165 1.10014 -0.99795 3.12806 1.04293 -1.04234 1.05971 -1.02541 -3.11069 -1.01464 -3.09976 1.09815 1.17093 -0.93741 -3.02758 -3.03670 1.13815 -0.95202 -0.96893 -3.07727 1.11574 -2.61150 -3.01863 -0.52174 -0.92887 1.60073 1.19360 2.58497 0.49465 -1.62487 0.29719 1.51036 -0.29049 -2.32091 0.84174 0.12085 0.67123 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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 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0.00004 -0.00005 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00003 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00011 -0.00006 0.00011 0.00004 -0.00061 -0.00055 0.00055 0.00065 0.00000 0.00003 -0.00000 -0.00008 -0.00010 0.00002 -0.00000 0.00003 -0.00001 0.00003 0.00000 0.00001 0.00000 -0.00000 -0.00003 -0.00004 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00014 0.00013 0.00013 0.00009 0.00010 0.00009 0.00010 0.00011 0.00010 0.00011 0.00011 0.00011 -0.00026 -0.00023 -0.00022 0.00003 0.00002 0.00004 0.00003 0.00002 0.00003 0.00002 0.00001 0.00003 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00005 -0.00005 -0.00005 -0.00008 -0.00008 -0.00009 -0.00009 -0.00009 -0.00010 -0.00008 -0.00008 -0.00009 -0.00003 -0.00004 -0.00004 -0.00002 -0.00003 -0.00003 -0.00002 -0.00004 -0.00004 0.00011 0.00013 0.00013 0.00015 0.00013 0.00015 -0.00006 -0.00005 -0.00005 -0.00006 -0.00009 0.00004 0.00034 0.00032 0.00008 0.00009 2.54320 2.50794 2.04245 2.58190 2.21345 2.59024 2.03879 2.58966 2.04084 2.53255 2.59130 2.86989 2.09394 2.09519 2.88025 2.05981 2.06040 6.03132 2.81687 2.82369 2.81396 2.05307 2.05337 2.05251 2.05403 2.05333 2.04930 2.05220 2.05447 2.05352 5.71073 5.49258 5.87033 2.19053 2.18990 1.98203 2.12758 2.17357 1.84264 2.21981 2.22023 1.86534 2.12507 2.29276 1.91989 2.24125 2.12203 1.81486 1.87572 2.01598 1.97201 1.96330 1.79596 1.88549 1.81302 2.02576 1.94438 1.91890 1.83208 1.83980 1.89577 1.88532 1.93597 1.93702 1.89387 1.90444 1.90639 1.89643 1.89899 1.90131 1.92089 1.92168 1.92405 1.89023 1.89269 1.89131 1.92168 1.94536 1.92130 1.90193 1.90104 1.89338 1.93118 1.91538 1.92037 1.85008 1.84329 1.76284 0.59121 1.87119 1.63012 1.50644 1.61530 3.09837 3.08956 3.13655 3.16817 3.12310 3.12055 -0.00023 -3.10941 3.13866 0.02948 -0.00231 -3.14111 0.00270 3.13870 3.11187 -0.03531 0.99209 -2.07058 -0.00426 3.14075 -3.13952 0.00549 0.00399 -3.14074 2.08021 -2.14162 -0.09551 -1.07854 1.01659 3.11915 3.04765 -1.14041 0.96216 1.13701 -3.05105 -0.94848 1.00635 -1.21971 -3.13776 -2.90444 1.30523 -0.81740 1.22395 -0.84956 -2.97220 -0.77648 -2.85000 1.31055 -0.98421 -3.07560 1.10950 1.11590 -0.97549 -3.07358 -3.09171 1.10009 -0.99800 3.12798 1.04285 -1.04243 1.05962 -1.02550 -3.11078 -1.01472 -3.09984 1.09806 1.17090 -0.93745 -3.02762 -3.03671 1.13812 -0.95205 -0.96896 -3.07731 1.11570 -2.61140 -3.01850 -0.52162 -0.92872 1.60085 1.19375 2.58491 0.49460 -1.62492 0.29713 1.51027 -0.29045 -2.32058 0.84206 0.12093 0.67132 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.001703 0.000197 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.433648e-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 1 1 1 2 2 3 3 4 4 9 10 11 11 11 12 12 12 14 15 15 15 18 18 18 19 19 19 20 20 20 27 27 28 30 30 2 6 8 3 9 4 5 6 7 10 11 12 13 14 15 16 17 31 18 19 20 21 22 23 24 25 26 27 28 29 30 32 30 31 32 1.3458 1.3271 1.0808 1.3663 1.1713 1.3707 1.0789 1.3704 1.08 1.3402 1.3713 1.5187 1.1081 1.1087 1.5242 1.09 1.0903 3.1926 1.4906 1.4942 1.4891 1.0864 1.0866 1.0861 1.0869 1.0866 1.0844 1.086 1.0872 1.0867 3.022 2.9059 3.1067 1.1592 1.1588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 6 1 9 10 10 10 12 12 13 11 11 11 15 15 16 12 12 12 18 18 19 15 15 15 21 21 22 15 15 15 24 24 25 15 15 15 27 27 28 20 20 20 27 27 28 28 14 1 1 1 2 2 2 3 3 3 4 4 4 6 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 27 27 28 30 30 30 30 31 6 8 8 3 9 9 4 5 5 6 7 7 4 11 12 13 14 13 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 32 30 28 31 31 32 30 113.5622 121.9011 124.5365 105.5755 127.1832 127.2124 106.8761 121.7578 131.3651 110.0019 128.4141 121.5836 103.9836 107.4687 115.5071 112.9878 112.4883 102.9014 108.0302 103.8784 116.0679 111.4047 109.945 104.97 105.4127 108.6194 108.0208 110.9225 110.983 108.5107 109.1163 109.2293 108.6574 108.8041 108.9368 110.0591 110.1042 110.2399 108.3025 108.4427 108.3645 110.1044 111.4607 110.0819 108.9736 108.9206 108.4827 110.6476 109.7431 110.0294 106.0082 105.616 100.9968 33.872 107.2463 93.4304 86.2809 92.5125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A59 A60 A61 A62 A63 2 11 31 2 11 9 14 30 9 14 10 31 32 10 31 20 2 28 20 2 -1 -1 -1 -2 -2 177.5232 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.0173 179.7113 181.5271 178.9459 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 6 6 8 8 2 8 1 1 9 9 1 3 2 2 5 5 3 7 9 9 9 10 10 10 13 13 13 14 14 14 10 12 13 11 11 11 16 16 16 17 17 17 12 12 12 19 19 19 20 20 20 12 12 12 18 18 18 20 20 20 12 12 12 18 18 18 19 19 19 15 15 28 28 29 29 15 27 29 20 20 20 20 20 27 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 4 4 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 27 27 28 28 28 30 2 2 2 2 6 6 3 3 3 3 10 10 4 4 4 4 6 6 11 11 11 12 12 12 12 12 12 12 12 12 31 31 31 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 27 27 27 27 27 27 28 28 28 30 30 30 30 30 31 3 9 3 9 4 4 4 5 4 5 11 11 6 7 6 7 1 1 12 13 14 15 16 17 15 16 17 15 16 17 30 30 30 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 32 30 32 30 32 30 30 30 28 31 27 31 32 14 -0.0131 -178.1581 179.8322 1.6872 -0.1324 -179.973 0.1547 179.8345 178.299 -2.0212 56.8434 -118.636 -0.2441 179.9517 -179.8812 0.3146 0.2289 -179.9512 119.179 -122.713 -5.4797 -61.8014 58.2405 178.7089 174.6114 -65.3468 55.1216 65.1397 -174.8184 -54.35 57.6746 -69.8708 -179.7683 -166.4136 74.7832 -46.8357 70.1258 -48.6773 -170.2962 -44.4906 -163.2937 75.0874 -56.3885 -176.2165 63.5718 63.9385 -55.8895 -176.1012 -177.1387 63.0333 -57.1784 179.2245 59.7555 -59.7219 60.7172 -58.7518 -178.2292 -58.1344 -177.6034 62.9192 67.0891 -53.7098 -173.4676 -173.99 65.211 -54.5468 -55.5158 -176.3148 63.9274 -149.6282 -172.955 -29.8937 -53.2206 91.715 68.3881 148.1078 28.3415 -93.0983 17.0276 86.5371 -16.6441 -132.9786 48.2284 6.924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 642 A 567 A 567 901 642 58 58 1059.7153162477 32 32 32 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None Matrix inversion Ethanol 24.852000 1.852593 0.000000 1.345802 0.000000 2.159939 1.366280 0.000000 2.125614 2.198377 1.370696 0.000000 3.189019 2.140648 1.078880 2.235476 0.000000 1.327147 2.236169 2.245389 1.370386 3.303650 0.000000 3.157082 3.253265 2.210130 1.079964 2.754950 2.143484 0.000000 1.080819 2.125253 3.194553 3.175933 4.176730 2.134457 4.168753 0.000000 2.255776 1.171308 2.274721 3.339205 2.642746 3.361276 4.366207 2.625051 0.000000 3.486966 2.510678 3.514422 4.663328 3.627794 4.671834 5.669835 3.591191 1.340172 0.000000 3.875455 3.178321 4.260614 5.265643 4.482198 5.092407 6.283288 3.759535 2.186255 1.371255 0.000000 5.116074 4.277599 5.087649 6.180597 5.062308 6.210524 7.105055 5.128456 3.333823 2.445461 1.518682 0.000000 4.464768 3.976132 5.181481 6.106362 5.479739 5.752922 7.157865 4.096555 2.991983 2.072424 1.108066 2.070182 0.000000 3.270970 2.858820 3.963372 4.751694 4.384331 4.426212 5.760294 3.100110 2.214963 2.067042 1.108726 2.139627 1.745407 0.000000 5.264831 4.287271 4.704281 5.812430 4.468266 6.124792 6.586654 5.555147 3.582035 3.086644 2.581437 1.524164 3.452385 2.860325 0.000000 5.885893 4.941868 5.720540 6.914515 5.565002 7.015509 7.835361 5.901108 3.881849 2.743046 2.168586 1.090002 2.442219 3.062428 2.090329 0.000000 5.643721 4.996180 5.855794 6.825497 5.927380 6.724677 7.745492 5.525212 4.147435 3.357710 2.150548 1.090314 2.349913 2.427380 2.096469 1.770815 0.000000 6.676235 5.750405 6.089042 7.146816 5.783059 7.483838 7.845745 6.930631 5.069669 4.492310 3.829654 2.439416 4.489458 4.087162 1.490622 2.691090 2.482814 0.000000 5.434643 4.220478 4.371613 5.639293 3.833165 6.213303 6.334577 5.911823 3.513419 3.049735 3.199348 2.486439 4.134541 3.701022 1.494230 2.566785 3.372528 2.422593 0.000000 4.495253 3.722207 4.000414 4.872874 3.948055 5.156866 5.579091 4.874741 3.400540 3.452210 2.936551 2.483124 3.910876 2.641998 1.489085 3.376205 2.791931 2.427580 2.432226 0.000000 7.330426 6.335857 6.741619 7.892059 6.374540 8.229109 8.628976 7.535448 5.511257 4.706690 4.107617 2.615967 4.607112 4.603326 2.106765 2.414381 2.703348 1.086436 2.670895 3.367719 0.000000 7.067688 6.102397 6.205672 7.225347 5.779215 7.722551 7.798747 7.456798 5.560808 5.155553 4.661403 3.388379 5.435566 4.835431 2.108748 3.638323 3.521341 1.086597 2.606047 2.673400 1.780687 0.000000 6.857847 6.105925 6.551008 7.486741 6.395429 7.670200 8.204926 6.995960 5.475774 4.941195 4.017875 2.681084 4.539190 4.082493 2.110093 3.126795 2.267794 1.086143 3.367278 2.626882 1.780805 1.782409 0.000000 5.890356 4.687145 4.536972 5.726606 3.852925 6.475682 6.263993 6.497274 4.201615 3.986796 4.155533 3.419581 5.141823 4.487219 2.105765 3.571819 4.172039 2.639434 1.086945 2.630601 3.033291 2.353375 3.611298 0.000000 6.261924 5.026162 5.263117 6.578669 4.686804 7.125539 7.294808 6.659924 4.171268 3.415154 3.582990 2.699291 4.324455 4.311799 2.107281 2.318516 3.570645 2.624994 1.086575 3.369985 2.408453 2.909206 3.635796 1.781577 0.000000 4.599949 3.316265 3.490017 4.818747 2.972497 5.395645 5.565101 5.127734 2.605391 2.299499 2.853401 2.697000 3.842915 3.357370 2.104705 2.860046 3.715911 3.361190 1.084441 2.670273 3.641340 3.610627 4.186938 1.794426 1.779281 0.000000 3.463066 2.653227 2.954894 3.846507 3.032535 4.129405 4.623104 3.942580 2.476440 2.859646 2.647114 2.764835 3.703636 2.246063 2.109090 3.658404 3.285733 3.368335 2.617908 1.085974 4.189812 3.627703 3.647118 2.911061 3.626448 2.393547 0.000000 4.717905 4.210610 4.664378 5.357990 4.802401 5.404021 6.088309 4.906503 3.921404 3.942803 3.089642 2.655196 3.867297 2.550441 2.109315 3.669330 2.538287 2.693424 3.374981 1.087176 3.657762 3.094087 2.432213 3.641033 4.191978 3.637351 1.787157 0.000000 5.124605 4.331774 4.280970 5.077893 4.063530 5.567518 5.604258 5.646762 4.177561 4.345759 3.984790 3.415126 4.980188 3.705104 2.103380 4.177554 3.701862 2.598538 2.680200 1.086676 3.611737 2.379935 2.882741 2.415287 3.647735 3.071713 1.776933 1.781036 0.000000 3.217050 3.621914 3.957324 3.793756 4.667785 3.347431 4.393788 3.390211 4.136755 4.957490 4.489294 5.051180 5.145351 3.443962 4.822487 6.116307 5.067764 5.752438 5.632028 3.481685 6.699167 5.999114 5.520972 5.819474 6.617069 5.342141 3.022034 3.106707 3.858752 0.000000 3.339588 3.925524 4.586031 4.469771 5.377328 3.727448 5.191320 3.130729 4.277436 4.946843 4.300077 4.996310 4.724297 3.192602 5.103624 6.059099 4.870422 6.025081 6.060348 3.950855 6.889430 6.450901 5.674689 6.420029 6.951522 5.760708 3.543102 3.380280 4.547558 1.159179 0.000000 3.520195 3.698070 3.625475 3.414909 4.185621 3.371357 3.810543 4.003293 4.332952 5.245975 4.959258 5.365936 5.780307 4.035029 4.813665 6.391674 5.506814 5.703086 5.428755 3.364900 6.704625 5.744227 5.600461 5.409011 6.482162 5.166713 2.905898 3.244609 3.430221 1.158842 2.317886 0.000000 C9H17N3O3 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 0 198.1146 AuxInfo=1/0/N:1;3;4;11;12;18;19;20;30;2;6;15;10;31;32;5;7;8;9;13;14;16;17;21;22;23;24;25;26;27;28;29/rA:32nC0N0C0C0H0N0H0H0H0O0C0C0H0H0N0H0H0C0C0C0H0H0H0H0H0H0H0H0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4738,-.8533,.7925;1.4077,-1.3652,.1502;1.7838,-1.4702,-1.1591;3.0739,-1.0142,-1.2403;1.1163,-1.8589,-1.9123;3.5105,-.6198,-.0026;3.7076,-.9451,-2.1121;2.4605,-.6576,1.8554;.3641,-1.6309,.6109;-.8439,-1.8687,1.1404;-1.2949,-.6922,1.6815;-2.5853,-.1525,1.09;-1.5331,-.7754,2.7605;-.5344,.1135,1.6385;-2.5467,.1997,-.3924;-3.3988,-.8715,1.1875;-2.8715,.7681,1.5993;-3.7607,1.0056,-.7066;-2.5653,-1.0343,-1.2347;-1.3332,.9984,-.7193;-4.64,.4363,-.4182;-3.7808,1.2069,-1.7742;-3.7196,1.9369,-.1493;-2.5507,-.7347,-2.2795;-3.4761,-1.5854,-1.017;-1.6978,-1.6338,-.9817;-.4542,.3736,-.591;-1.2903,1.8608,-.0586;-1.4039,1.3248,-1.7533;1.7804,2.2367,.2262;1.7299,2.3492,1.3789;1.8224,2.1477,-.9284; 0.7715072 0.3653139 0.3198840 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 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= 639 639 639 639 639 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -743.309500381673 -743.309500382 1 7.402926965735e+02 -3.855483616898e+03 1.312160500604e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14763101230 LenY= 14762688424 Requested convergence on RMS density matrix=1.00D-08 within 32 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= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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. 9691 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 14763950080 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 364. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 2.98D-14 1.01D-09 XBig12= 1.58D+02 3.16D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.98D-14 1.01D-09 XBig12= 7.87D+01 3.46D+00. 96 vectors produced by pass 2 Test12= 2.98D-14 1.01D-09 XBig12= 2.42D+00 1.94D-01. 96 vectors produced by pass 3 Test12= 2.98D-14 1.01D-09 XBig12= 3.68D-02 1.37D-02. 96 vectors produced by pass 4 Test12= 2.98D-14 1.01D-09 XBig12= 1.86D-04 1.18D-03. 96 vectors produced by pass 5 Test12= 2.98D-14 1.01D-09 XBig12= 5.50D-07 3.51D-05. 48 vectors produced by pass 6 Test12= 2.98D-14 1.01D-09 XBig12= 1.21D-09 2.19D-06. 5 vectors produced by pass 7 Test12= 2.98D-14 1.01D-09 XBig12= 2.15D-12 1.05D-07. 3 vectors produced by pass 8 Test12= 2.98D-14 1.01D-09 XBig12= 4.86D-15 5.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 632 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.267 5.990 161.516 -5.640 8.418 210.630 223.235 13.868 183.070 -7.028 13.466 261.762 (Enter /apps/gaussian/g16c02/g16/l716.exe) PT20021.900S Wed Jul 9 01:40:27 2025 -19.03416 -19.03408 -18.88237 -14.29816 -14.17207 -14.13921 -10.21536 -10.08960 -10.08877 -10.08635 -10.08321 -10.07610 -10.07033 -10.04739 -10.03974 -1.11912 -1.08052 -0.97695 -0.94711 -0.91212 -0.80258 -0.71653 -0.70435 -0.69988 -0.67809 -0.61127 -0.55308 -0.53028 -0.52450 -0.52373 -0.49201 -0.48237 -0.47925 -0.47440 -0.47120 -0.46993 -0.46355 -0.41654 -0.39924 -0.38843 -0.38074 -0.37494 -0.36829 -0.36151 -0.36118 -0.35948 -0.35814 -0.35280 -0.34832 -0.33876 -0.33315 -0.33264 -0.30904 -0.23963 -0.23723 -0.19400 -0.19146 -0.18544 0.01766 0.02054 0.02336 0.03027 0.03837 0.04397 0.06796 0.07144 0.07424 0.08016 0.08336 0.08969 0.10104 0.10947 0.11181 0.11729 0.12154 0.12316 0.12945 0.13219 0.14144 0.14891 0.15052 0.15914 0.16163 0.17026 0.17735 0.17866 0.19428 0.20328 0.21550 0.23163 0.24151 0.24539 0.24991 0.25458 0.25673 0.26640 0.26973 0.27018 0.28116 0.28510 0.28703 0.29872 0.30192 0.31241 0.31865 0.32561 0.32843 0.34343 0.34576 0.35273 0.35627 0.36524 0.36905 0.38259 0.38309 0.38816 0.39374 0.40042 0.40367 0.40737 0.41197 0.41762 0.42342 0.42364 0.42781 0.43221 0.43584 0.44202 0.44557 0.45077 0.45729 0.46434 0.46586 0.47337 0.48044 0.48362 0.48819 0.49765 0.50468 0.51464 0.52276 0.53019 0.53681 0.55535 0.56869 0.57891 0.58180 0.59012 0.59387 0.61010 0.61360 0.62737 0.64149 0.64604 0.65780 0.66759 0.68185 0.68302 0.69047 0.70730 0.70926 0.72161 0.72872 0.74249 0.75539 0.76523 0.76960 0.78533 0.80313 0.80653 0.81817 0.82937 0.84344 0.85218 0.85999 0.87393 0.88476 0.89114 0.89651 0.90406 0.91452 0.92395 0.93411 0.94504 0.95814 0.95916 0.97034 0.98403 0.99223 1.00111 1.00121 1.01653 1.02625 1.05591 1.07495 1.09192 1.09784 1.10848 1.12772 1.13171 1.13780 1.15400 1.16845 1.17560 1.18779 1.20129 1.21701 1.22545 1.23305 1.25585 1.27225 1.29228 1.31014 1.31907 1.34503 1.35774 1.36893 1.38242 1.38886 1.40190 1.40958 1.42234 1.42921 1.43544 1.44466 1.45895 1.46834 1.48348 1.49586 1.51313 1.51962 1.52616 1.53404 1.54006 1.54301 1.55132 1.56124 1.56826 1.56978 1.57998 1.58239 1.59212 1.59287 1.60474 1.61598 1.62521 1.63381 1.63829 1.64763 1.65722 1.66483 1.67938 1.69125 1.69961 1.70797 1.71335 1.73911 1.74785 1.75301 1.77167 1.77688 1.78450 1.80150 1.81875 1.84279 1.85601 1.86917 1.87612 1.89859 1.91513 1.92378 1.93387 1.94180 1.94684 1.95485 1.96936 1.98863 2.01856 2.02787 2.04462 2.06963 2.08228 2.08832 2.09754 2.10173 2.11093 2.13215 2.13293 2.14725 2.15824 2.17593 2.19700 2.21862 2.23926 2.25601 2.26425 2.27475 2.27857 2.28876 2.30330 2.30939 2.31950 2.32468 2.33941 2.35338 2.38182 2.39013 2.40901 2.41166 2.41975 2.42430 2.43432 2.44068 2.45020 2.45884 2.48522 2.48645 2.50395 2.50717 2.52416 2.53046 2.54445 2.55384 2.58082 2.58650 2.59646 2.62085 2.63706 2.64207 2.64967 2.65692 2.66614 2.67421 2.67740 2.68112 2.69736 2.70798 2.71420 2.72183 2.73688 2.74910 2.76162 2.77361 2.78757 2.80122 2.80675 2.81526 2.82160 2.82453 2.83297 2.84641 2.87071 2.87289 2.87770 2.88216 2.90253 2.91201 2.92001 2.94210 2.94954 2.95594 2.96290 2.97091 2.98138 2.98615 2.98839 2.99543 3.00734 3.02526 3.03272 3.04703 3.04974 3.06810 3.07552 3.08552 3.10539 3.11520 3.12690 3.13135 3.13734 3.14168 3.16622 3.17067 3.19451 3.20052 3.20356 3.21177 3.23262 3.24651 3.25422 3.27631 3.30246 3.30490 3.32240 3.33136 3.34034 3.34975 3.35444 3.36839 3.37190 3.38328 3.38874 3.40152 3.42065 3.42530 3.43263 3.44045 3.44762 3.46425 3.47016 3.47773 3.48973 3.49647 3.50347 3.51847 3.52641 3.53841 3.54827 3.56348 3.57627 3.58418 3.59436 3.61242 3.61868 3.62224 3.63821 3.65238 3.67142 3.68490 3.70570 3.71011 3.72228 3.73391 3.75145 3.75445 3.79566 3.80942 3.84517 3.85616 3.86726 3.89007 3.90337 3.91804 3.92434 3.93530 3.93831 3.99380 4.01587 4.05344 4.07075 4.11970 4.13721 4.18061 4.18966 4.21224 4.22176 4.23417 4.25165 4.25837 4.28657 4.31038 4.34043 4.35037 4.36323 4.36704 4.38666 4.42041 4.44060 4.45330 4.47584 4.50684 4.54198 4.62177 4.62802 4.64241 4.70351 4.74509 4.77253 4.82585 4.87950 4.91509 4.94247 4.94599 4.95788 4.97009 5.05898 5.07070 5.20318 5.21179 5.21318 5.22860 5.23252 5.25785 5.28312 5.28357 5.31166 5.31589 5.32798 5.32926 5.34223 5.34335 5.34647 5.36761 5.37860 5.39790 5.41323 5.42929 5.43846 5.44764 5.47499 5.51219 5.52720 5.54970 5.57795 5.60689 5.67637 5.70964 5.76752 5.79116 5.79492 5.85148 5.86069 5.94646 5.95299 5.97739 6.03905 6.07006 6.11412 6.13704 6.16380 6.19779 6.26698 6.27291 6.41271 6.42722 6.44907 6.47106 6.57108 6.62684 6.64148 6.66228 6.92425 6.96945 7.00478 7.02650 7.06259 7.20408 7.21127 7.23310 7.40079 7.53883 7.70259 22.52304 22.52989 22.55168 22.58086 22.61298 22.69774 22.95372 22.99143 24.15365 32.38607 32.65900 32.70771 44.14689 44.24920 44.31788 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 C N C C H N H H H O C C H H N H H C C C H H H H H H H H H C O O 0.287658 -0.520705 -0.005407 0.016336 0.120269 -0.710465 0.094532 0.121565 0.411380 -0.876989 0.098137 0.019360 0.019642 0.029222 0.151020 0.097183 0.091243 -0.133942 -0.177225 -0.213516 0.123845 0.118317 0.121968 0.116076 0.123101 0.119115 0.073265 0.140716 0.141293 0.849591 -0.422886 -0.423698 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 6 10 11 12 15 18 19 20 30 31 32 C N C C N O C C N C C C C O O 0.409223 -0.109326 0.114862 0.110868 -0.710465 -0.876989 0.147001 0.207787 0.151020 0.230188 0.181067 0.141758 0.849591 -0.422886 -0.423698 -0.00000 -6.31780130e+00 2.80592188e+00 -1.75415268e+00 1.96266966e+02 5.99029124e+00 1.61516220e+02 -5.63950568e+00 8.41755515e+00 2.10629663e+02 -1298.9753 -6.5952 -0.0008 -0.0007 -0.0004 4.6526 14.5268 31.7240 40.5513 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1298.9752 31.1864 40.0959 44.0313 52.1044 60.7250 71.8196 73.5399 85.7194 90.4884 108.3608 150.3417 191.3659 248.4196 272.6402 294.8386 318.2885 350.1289 367.6710 419.2211 446.4627 451.9604 464.5338 576.4843 656.0836 664.8941 680.9553 691.0156 719.4810 758.3648 841.2018 849.0796 866.7568 891.3383 919.1404 959.7576 966.1167 1001.4032 1029.8568 1083.8649 1087.7524 1090.7868 1119.2592 1134.9028 1158.1591 1165.6803 1213.1488 1230.4008 1235.3310 1264.3484 1283.3950 1290.6551 1311.4801 1342.1551 1350.2025 1370.6241 1384.4430 1392.4889 1415.9335 1428.6345 1440.2997 1457.9788 1460.1465 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