Gaussian 09 GINC-KIMIK2175 EGARCIAP Opt freq EM64L-G09RevD.01 12-Jul-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 33 (6D, 7F) 6-31G(d) UB3LYP 6-31G(d) FOpt #p opt freq=noraman b3lyp 6-31g(d) scrf=(solvent=methylbutanoate,pcm) nosymm empiricaldispersion=gd3 scf=maxcyc=512 238.17669999999995 0 2 AuxInfo=1/0/N:21,28,3,4,13,14,5,7,15,17,32,2,12,9,19,1,33,26,27/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,17.1/rA:33nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HCHHHHOOCHHHC2N1/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s17;;s21;s21;s15;s21;s9s21;s19;s27;s28;s28;s28;s1;s32;/rC:-.0076,.03,.8937;.0359,-1.2822,.3138;.3922,-1.5689,-1.0348;-.2441,-2.4046,1.1368;.4221,-2.8663,-1.5184;.693,-.7638,-1.6949;-.2192,-3.7104,.6592;-.5009,-2.2359,2.1801;.1061,-3.9531,-.6846;.7063,-3.0694,-2.5469;-.4521,-4.526,1.3342;-.062,1.3163,.2736;.1908,2.4745,1.0615;-.4087,1.568,-1.0827;.1581,3.7558,.5433;.4287,2.3455,2.1154;-.4486,2.8474,-1.6122;-.7046,.7443,-1.7223;-.1403,3.9881,-.8262;-.7429,2.9628,-2.6486;-.1401,-6.3247,-.4626;-1.1638,-6.2803,-.0698;.564,-6.4211,.3736;.365,4.5868,1.2072;-.0418,-7.1902,-1.1198;.1591,-5.1867,-1.2672;-.136,5.187,-1.3321;.2758,6.1211,-.3371;.536,7.0907,-.7804;1.132,5.7446,.2368;-.5796,6.2455,.3289;.0041,.0535,2.4335;.0127,.071,3.58; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20404.inp" -scrdir="/scratch/" nprocshared=24 mem=41GB #p opt freq=noraman b3lyp 6-31g(d) scrf=(solvent=methylbutanoate,pcm) 1/14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2201,71=1,72=132,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,38=5,53=132/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2205,71=1,72=132,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,38=5,53=132/2 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Opt freq 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 12 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 12 1 1 1 1 16 16 12 1 1 1 12 14 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 0 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 0 1 1 1 1 0 0 0 1 1 1 0 2 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 /mnt/data/applications/G09/g09/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 1 1 1 2 2 3 3 4 4 5 5 7 7 9 12 12 13 13 14 14 15 15 17 17 19 21 21 21 21 27 28 28 28 32 2 12 32 3 4 5 6 7 8 9 10 9 11 26 13 14 15 16 17 18 19 24 19 20 27 22 23 25 26 28 29 30 31 33 1.4353 1.429 1.54 1.4241 1.4196 1.3849 1.0837 1.3906 1.0876 1.4058 1.0862 1.4038 1.084 1.3652 1.4234 1.4223 1.3825 1.0881 1.3852 1.0841 1.4208 1.0835 1.4192 1.0835 1.3013 1.0974 1.0974 1.0912 1.4255 1.4255 1.0974 1.0974 1.0912 1.1466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 12 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 1 1 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 22 22 22 23 23 25 9 19 27 27 27 29 29 30 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 21 21 21 21 21 21 26 27 28 28 28 28 28 28 12 32 32 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 7 26 26 13 14 14 15 16 16 17 18 18 19 24 24 19 20 20 17 27 27 23 25 26 25 26 26 21 28 29 30 31 30 31 31 130.4466 114.6888 114.8645 125.05 118.8578 116.0477 121.6492 119.7801 118.5108 122.6713 118.6875 118.6365 120.8165 120.7629 118.413 119.6843 119.2651 121.0506 119.0919 115.8952 125.0084 119.0399 125.6213 115.2829 122.8508 118.5897 118.5573 122.3467 119.6468 117.928 121.1827 118.4632 120.3541 121.6264 118.155 120.2079 116.6204 121.6453 121.7338 109.2344 109.372 111.4365 109.362 111.4406 105.9202 118.1863 109.4712 111.4365 111.4406 105.9202 109.2344 109.372 109.362 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A54 A55 1 1 32 32 33 33 8 8 -1 -2 180.0 estimate D2E/DX2|estimate D2E/DX2 180.0 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 12 12 32 32 2 2 32 32 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 10 10 4 4 11 11 5 7 1 1 14 14 1 1 13 13 12 12 16 16 12 12 18 18 13 13 24 24 14 14 20 20 15 17 22 23 25 19 19 19 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 21 21 21 27 27 27 2 2 2 2 12 12 12 12 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 26 26 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 27 27 26 26 26 28 28 28 3 4 3 4 13 14 13 14 5 6 5 6 7 8 7 8 9 10 9 10 9 11 9 11 7 26 7 26 5 26 5 26 21 21 15 16 15 16 17 18 17 18 19 24 19 24 19 20 19 20 17 27 17 27 15 27 15 27 28 28 9 9 9 29 30 31 17.9195 -164.6087 -162.1918 15.2801 -166.6067 16.2484 13.5047 -163.6402 179.4242 2.2808 1.8887 -175.2547 -179.738 1.0627 -2.0415 178.7591 -0.3576 -179.3421 176.8209 -2.1636 0.6391 -179.3786 179.8388 -0.1789 -1.1398 179.5898 177.8682 -1.4023 0.9996 -179.8017 -178.9824 0.2163 179.4147 0.193 -179.962 0.5899 -2.5286 178.0233 179.5534 2.8435 2.3139 -174.3959 0.2659 -179.8043 179.7142 -0.356 0.1528 -178.6583 176.9165 -1.8946 2.255 -178.002 -177.6735 2.0695 -2.4637 177.7936 176.3235 -3.4193 3.3645 -176.9056 60.9685 -61.3361 179.821 165.6012 43.2966 -75.5462 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 165 198 0.10000e-02 0.10000e-05 F 33 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= 0 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. NBasis= 313 RedAO= T EigKep= 4.13D-04 NBF= 313 NBsUse= 313 1.00D-06 EigRej= -1.00D+00 NBFU= 313 Berny optimization. local minimum Step number 11 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00436 0.01351 0.01484 0.01639 0.01665 0.01757 0.01783 0.01832 0.01909 0.01958 0.01987 0.02013 0.02037 0.02042 0.02067 0.02077 0.02092 0.02108 0.02120 0.02136 0.02142 0.02155 0.02174 0.02182 0.02983 0.05044 0.05054 0.10083 0.10267 0.10649 0.10833 0.15014 0.15746 0.15990 0.15999 0.16000 0.16000 0.16000 0.16000 0.16008 0.16071 0.16095 0.16100 0.16201 0.17587 0.21639 0.22005 0.22420 0.22778 0.23030 0.23401 0.24825 0.24966 0.24976 0.24997 0.25147 0.31193 0.32646 0.33941 0.33960 0.33972 0.34069 0.34678 0.34713 0.35042 0.35101 0.35254 0.35430 0.35528 0.35548 0.35710 0.35787 0.38575 0.39458 0.40024 0.40449 0.40598 0.41077 0.41569 0.41919 0.42196 0.42840 0.43703 0.44295 0.45515 0.46003 0.47749 0.48446 0.49270 0.53056 0.54599 0.82767 1.34011 -4.91710706e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 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 2.75052 2.75053 2.67214 2.68114 2.67098 2.61331 2.04914 2.62625 2.05225 2.65853 2.05118 2.65339 2.04743 2.56474 2.67094 2.68111 2.62623 2.05225 2.61330 2.04910 2.65353 2.04747 2.65851 2.05119 2.56444 2.07279 2.07269 2.06115 2.69775 2.69781 2.06115 2.07279 2.07267 2.21295 2.19191 2.04572 2.04556 2.12963 2.10925 2.04356 2.11757 2.08811 2.07683 2.12897 2.08243 2.07170 2.10347 2.11138 2.06819 2.08990 2.08038 2.11289 2.08256 2.02073 2.17985 2.10931 2.12970 2.04343 2.12912 2.08241 2.07157 2.11757 2.08826 2.07666 2.08992 2.08032 2.11294 2.10365 2.11116 2.06822 2.08234 2.18004 2.02077 1.91080 1.91069 1.94217 1.91080 1.94218 1.84600 2.06855 2.06889 1.84600 1.94222 1.94211 1.91060 1.91092 1.91079 3.14163 3.14162 0.46068 -2.72356 -2.68083 0.41812 -2.72242 0.46197 0.41909 -2.67971 3.12387 0.02229 0.02340 -3.07818 -3.12624 0.03005 -0.02526 3.13103 -0.00425 -3.12675 3.09758 -0.02492 0.00778 -3.12936 3.13477 -0.00238 -0.01409 3.13668 3.10887 -0.02355 0.01234 -3.13933 -3.13378 -0.00227 3.12867 -0.00317 -3.12637 0.03004 -0.02553 3.13088 3.12393 0.02286 0.02360 -3.07747 0.00804 -3.12911 3.13490 -0.00225 -0.00436 -3.12661 3.09697 -0.02528 0.01219 -3.13949 -3.13393 -0.00243 -0.01402 3.13676 3.10870 -0.02370 -0.00403 3.12779 1.06952 -1.06667 -3.14024 -3.13914 1.07069 -1.06547 0.00000 0.00001 0.00003 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00005 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00006 0.00000 0.00000 0.00000 0.00004 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00004 -0.00002 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00002 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00005 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00003 0.00004 -0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00003 -0.00003 -0.00004 0.00007 0.00000 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00004 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00004 0.00004 0.00000 -0.00003 0.00002 -0.00003 0.00003 0.00000 0.00014 0.00002 -0.00001 -0.00008 0.00007 -0.00001 0.00005 -0.00001 0.00002 -0.00003 -0.00006 -0.00006 -0.00004 -0.00004 -0.00010 -0.00013 -0.00012 -0.00015 0.00006 0.00006 0.00007 0.00006 -0.00002 -0.00003 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0.00003 -0.00001 -0.00004 0.00005 -0.00001 0.00004 0.00004 -0.00009 0.00003 0.00002 -0.00002 0.00001 -0.00001 -0.00002 0.00013 -0.00002 -0.00007 0.00008 -0.00001 0.00006 -0.00007 0.00002 0.00001 -0.00005 0.00008 0.00012 0.00012 0.00016 -0.00001 -0.00002 -0.00004 -0.00005 0.00001 0.00004 -0.00003 0.00000 -0.00006 -0.00001 -0.00002 0.00003 0.00006 0.00004 0.00003 0.00001 0.00004 -0.00004 -0.00001 -0.00009 -0.00004 -0.00008 -0.00002 -0.00006 -0.00001 0.00003 0.00007 0.00011 -0.00002 -0.00006 0.00012 0.00007 0.00013 0.00008 -0.00012 0.00000 -0.00013 -0.00001 0.00000 0.00004 0.00004 0.00009 0.00002 0.00006 -0.00011 -0.00006 -0.00012 -0.00011 -0.00016 -0.00016 0.00011 0.00011 0.00007 0.00006 -0.00025 -0.00024 -0.00009 -0.00009 -0.00009 0.00023 0.00017 0.00010 0.00001 0.00003 0.00006 -0.00004 0.00003 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00009 -0.00002 -0.00005 0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00007 -0.00001 -0.00001 -0.00001 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0.00005 0.00008 0.00016 0.00013 -0.00008 -0.00013 -0.00010 -0.00007 -0.00007 -0.00011 2.75053 2.75055 2.67221 2.68110 2.67101 2.61333 2.04915 2.62623 2.05225 2.65852 2.05118 2.65348 2.04742 2.56468 2.67097 2.68108 2.62622 2.05224 2.61331 2.04910 2.65354 2.04746 2.65849 2.05118 2.56451 2.07278 2.07268 2.06115 2.69782 2.69784 2.06114 2.07279 2.07267 2.21298 2.19190 2.04571 2.04557 2.12971 2.10924 2.04349 2.11762 2.08815 2.07674 2.12900 2.08245 2.07164 2.10352 2.11127 2.06824 2.08997 2.08028 2.11293 2.08243 2.02072 2.18000 2.10928 2.12971 2.04344 2.12909 2.08242 2.07158 2.11759 2.08825 2.07665 2.08991 2.08036 2.11291 2.10361 2.11122 2.06820 2.08238 2.18004 2.02072 1.91083 1.91068 1.94217 1.91079 1.94220 1.84598 2.06882 2.06889 1.84592 1.94221 1.94216 1.91065 1.91090 1.91080 3.14166 3.14153 0.46071 -2.72350 -2.68075 0.41823 -2.72253 0.46182 0.41893 -2.67991 3.12394 0.02239 0.02343 -3.07812 -3.12631 0.03001 -0.02530 3.13103 -0.00424 -3.12677 3.09757 -0.02496 0.00778 -3.12941 3.13473 -0.00246 -0.01415 3.13661 3.10884 -0.02358 0.01238 -3.13928 -3.13369 -0.00217 3.12862 -0.00322 -3.12640 0.03005 -0.02552 3.13093 3.12397 0.02295 0.02360 -3.07742 0.00803 -3.12911 3.13485 -0.00228 -0.00439 -3.12666 3.09690 -0.02537 0.01218 -3.13954 -3.13396 -0.00249 -0.01399 3.13682 3.10875 -0.02362 -0.00387 3.12792 1.06944 -1.06680 -3.14034 -3.13921 1.07062 -1.06558 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000014 0.001193 0.000249 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.505021e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 4 4 5 5 7 7 9 12 12 13 13 14 14 15 15 17 17 19 21 21 21 21 27 28 28 28 32 2 12 32 3 4 5 6 7 8 9 10 9 11 26 13 14 15 16 17 18 19 24 19 20 27 22 23 25 26 28 29 30 31 33 1.4555 1.4555 1.414 1.4188 1.4134 1.3829 1.0844 1.3897 1.086 1.4068 1.0854 1.4041 1.0835 1.3572 1.4134 1.4188 1.3897 1.086 1.3829 1.0843 1.4042 1.0835 1.4068 1.0854 1.357 1.0969 1.0968 1.0907 1.4276 1.4276 1.0907 1.0969 1.0968 1.171 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 12 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 1 1 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 22 22 22 23 23 25 9 19 27 27 27 29 29 30 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 21 21 21 21 21 21 26 27 28 28 28 28 28 28 12 32 32 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 7 26 26 13 14 14 15 16 16 17 18 18 19 24 24 19 20 20 17 27 27 23 25 26 25 26 26 21 28 29 30 31 30 31 31 125.587 117.2113 117.2018 122.0189 120.851 117.0875 121.3277 119.6399 118.9935 121.981 119.3144 118.6994 120.5197 120.9729 118.4986 119.7425 119.1971 121.0599 119.322 115.7793 124.8964 120.8543 122.0227 117.0801 121.9894 119.3131 118.6923 121.3278 119.6482 118.984 119.7435 119.1936 121.0624 120.5304 120.9604 118.5002 119.3091 124.9069 115.7816 109.4809 109.4743 111.2782 109.481 111.279 105.768 118.519 118.5384 105.7682 111.281 111.2749 109.4695 109.4878 109.4801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A54 1 32 33 8 -1 180.0021 -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 12 12 32 32 2 2 32 32 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 10 10 4 4 11 11 5 7 1 1 14 14 1 1 13 13 12 12 16 16 12 12 18 18 13 13 24 24 14 14 20 20 15 17 22 23 25 19 19 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 21 21 21 27 27 2 2 2 2 12 12 12 12 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 26 26 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 27 27 26 26 26 28 28 3 4 3 4 13 14 13 14 5 6 5 6 7 8 7 8 9 10 9 10 9 11 9 11 7 26 7 26 5 26 5 26 21 21 15 16 15 16 17 18 17 18 19 24 19 24 19 20 19 20 17 27 17 27 15 27 15 27 28 28 9 9 9 29 30 26.3951 -156.0484 -153.6001 23.9564 -155.9833 26.4688 24.0119 -153.536 178.9846 1.277 1.3407 -176.3669 -179.1202 1.7218 -1.4471 179.3949 -0.2437 -179.1496 177.4784 -1.4276 0.446 -179.2994 179.6091 -0.1364 -0.8075 179.7184 178.1251 -1.3491 0.7068 -179.8705 -179.5526 -0.1299 179.2594 -0.1817 -179.1279 1.7213 -1.4628 179.3863 178.9878 1.3099 1.352 -176.3259 0.4605 -179.2847 179.6165 -0.1287 -0.2495 -179.1414 177.4434 -1.4484 0.6986 -179.8798 -179.5611 -0.1395 -0.8034 179.7233 178.1153 -1.358 -0.231 179.209 61.279 -61.1157 -179.9226 -179.8597 61.346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0281497962 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection MethylButanoate 5.560700 1.925989 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.17669999999995 AuxInfo=1/0/N:21,28,3,4,13,14,5,7,15,17,32,2,12,9,19,1,33,26,27/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,17.1/rA:33nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HCHHHHOOCHHHC2N1/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s17;;s21;s21;s15;s21;s9s21;s19;s27;s28;s28;s28;s1;s32;/rC:-.0076,.03,.8937;.0359,-1.2822,.3138;.3922,-1.5689,-1.0348;-.2441,-2.4046,1.1368;.4221,-2.8663,-1.5184;.693,-.7638,-1.6949;-.2192,-3.7104,.6592;-.5009,-2.2359,2.1801;.1061,-3.9531,-.6846;.7063,-3.0694,-2.5469;-.4521,-4.526,1.3342;-.062,1.3163,.2736;.1908,2.4745,1.0615;-.4087,1.568,-1.0827;.1581,3.7558,.5433;.4287,2.3455,2.1154;-.4486,2.8474,-1.6122;-.7045,.7443,-1.7223;-.1403,3.9881,-.8262;-.7429,2.9628,-2.6486;-.1401,-6.3247,-.4626;-1.1638,-6.2803,-.0698;.564,-6.4211,.3736;.365,4.5867,1.2072;-.0418,-7.1901,-1.1198;.1591,-5.1867,-1.2672;-.136,5.187,-1.3321;.2758,6.1211,-.3371;.5359,7.0907,-.7804;1.132,5.7446,.2368;-.5796,6.2455,.3289;.0041,.0535,2.4335;.0127,.071,3.58; 0.000000 1.435284 0.000000 2.536887 1.424102 0.000000 2.458103 1.419645 2.412262 0.000000 3.793622 2.452676 1.384868 2.776134 0.000000 2.796767 2.176112 1.083690 3.404198 2.127193 0.000000 3.753735 2.465895 2.798138 1.390623 2.421967 3.880267 0.000000 2.651890 2.163471 3.402655 1.087598 3.863673 4.313677 2.136908 0.000000 4.285947 2.852304 2.426680 2.416195 1.405787 3.396577 1.403803 3.394638 0.000000 4.685532 3.439120 2.153264 3.861962 1.086215 2.458056 3.398054 4.949381 2.146917 0.000000 4.598805 3.435366 3.881951 2.140727 3.414144 4.963963 1.084000 2.441788 2.171523 4.304262 0.000000 1.429023 2.600643 3.200436 3.824041 4.575974 2.961698 5.043932 4.055338 5.358450 5.270676 5.950617 0.000000 2.458244 3.833477 4.558967 4.899000 5.935738 4.282067 6.211511 4.890588 6.661074 6.634833 7.035255 1.423408 0.000000 2.536262 3.204951 3.237960 4.553559 4.532474 2.650648 5.561675 5.012424 5.559358 4.989320 6.555987 1.422306 2.403818 0.000000 3.745924 5.044711 5.558613 6.201989 6.940637 5.071724 7.476660 6.246166 7.806276 7.512239 8.341873 2.464239 1.382531 2.784129 0.000000 2.654118 4.069411 5.024729 4.896316 6.353517 4.925003 6.262151 4.675273 6.900490 7.150906 6.971667 2.166169 1.088078 3.396039 2.129209 0.000000 3.796282 4.582309 4.532544 5.931424 5.780357 3.788187 6.943805 6.342261 6.885802 6.100463 7.940299 2.459633 2.774246 1.385155 2.416529 3.862162 0.000000 2.799942 2.966617 2.650782 4.278079 3.787779 2.056256 5.074620 4.914473 4.878472 4.149097 6.097749 2.173379 3.397734 1.084078 3.866054 4.309975 2.121434 0.000000 4.317672 5.395058 5.586382 6.688090 6.912155 4.901979 7.840904 6.921450 7.946278 7.313420 8.789478 2.890356 2.442123 2.448355 1.420753 3.416813 1.419200 3.412266 0.000000 4.657239 5.234706 4.942582 6.586833 6.050815 4.105921 7.466405 7.099385 7.239274 6.204665 8.487013 3.422505 3.856788 2.123456 3.410125 4.944586 1.083527 2.404377 2.176132 0.000000 6.499184 5.104962 4.819552 4.235083 3.659434 5.756400 2.845904 4.881769 2.394650 3.956970 2.561448 7.676770 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8.900440 6.786162 10.056470 9.200653 10.046500 9.141239 11.034668 5.143893 4.164401 5.054384 2.835345 4.675855 4.035636 6.046046 2.723642 4.465777 12.438591 12.554233 12.612102 2.355202 13.243148 11.227439 2.092346 1.096875 1.786144 0.000000 6.511698 7.728414 7.973334 8.937678 9.283803 7.277167 10.134542 9.046043 10.297661 9.661331 11.038812 5.145369 4.163141 5.047429 2.834152 4.677606 4.026430 6.023617 2.721471 4.444479 12.648987 12.610993 12.847767 2.358409 13.514127 11.533928 2.092223 1.096810 1.786293 1.791235 0.000000 1.414036 2.449546 3.726379 2.873387 4.857033 4.067719 4.245944 2.556007 5.081733 5.818444 4.867178 2.449426 2.873458 3.726100 4.245951 2.556288 4.856739 4.067457 5.081745 5.817996 7.072949 7.026667 6.886348 4.867179 8.120559 6.420888 6.420742 7.073308 8.120731 7.028306 6.885902 0.000000 2.585080 3.498908 4.814351 3.600709 5.857766 5.200780 4.915004 2.982442 5.915586 6.848208 5.343769 3.498717 3.600731 4.813908 4.914899 2.982790 5.857262 5.200303 5.915409 6.847518 7.704026 7.625300 7.389496 5.343686 8.773324 7.212121 7.211779 7.704193 8.773284 7.626859 7.388786 1.171044 0.000000 0.8887696 0.1587369 0.1375450 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 307 307 307 307 307 MxSgAt= 33 MxSgA2= 33. 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. NBasis= 313 RedAO= T EigKep= 4.22D-04 NBF= 313 NBsUse= 313 1.00D-06 EigRej= -1.00D+00 NBFU= 313 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 307 307 307 308 308 MxSgAt= 33 MxSgA2= 33. 1 0.7753 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 C C C C C H C H C H H C C C C H C H C H C H H H H O O C H H H C N 13 13 13 13 13 1 13 1 13 1 1 13 13 13 13 1 13 1 13 1 13 1 1 1 1 17 17 13 1 1 1 13 14 0.06472 -0.02415 0.01611 0.01983 -0.01099 -0.00217 -0.01174 -0.00249 0.01591 0.00090 0.00091 -0.02406 0.01981 0.01630 -0.01189 -0.00252 -0.01122 -0.00226 0.01554 0.00087 -0.00095 0.00075 0.00072 0.00089 -0.00006 0.00932 0.01026 -0.00084 0.00002 0.00044 0.00065 -0.02575 0.01161 72.75216 -27.15111 18.11155 22.29583 -12.35100 -9.70352 -13.19533 -11.14656 17.88889 4.00441 4.07896 -27.04788 22.27483 18.32064 -13.36266 -11.27371 -12.61205 -10.10990 17.46443 3.87771 -1.06794 3.34516 3.22518 3.97048 -0.27416 -5.64707 -6.22259 -0.94201 0.09356 1.98635 2.91867 -28.95246 3.75002 25.95978 -9.68819 6.46265 7.95571 -4.40714 -3.46246 -4.70842 -3.97737 6.38320 1.42887 1.45547 -9.65136 7.94821 6.53726 -4.76813 -4.02274 -4.50029 -3.60747 6.23174 1.38366 -0.38107 1.19363 1.15082 1.41677 -0.09783 -2.01501 -2.22038 -0.33613 0.03339 0.70878 1.04145 -10.33096 1.33810 24.26751 -9.05664 6.04136 7.43709 -4.11985 -3.23674 -4.40149 -3.71809 5.96709 1.33573 1.36059 -9.02220 7.43009 6.11111 -4.45730 -3.76050 -4.20693 -3.37230 5.82551 1.29346 -0.35623 1.11582 1.07580 1.32441 -0.09145 -1.88366 -2.07563 -0.31422 0.03121 0.66257 0.97356 -9.65750 1.25087 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 0.581072 -0.069777 0.097967 0.134326 -0.048906 -0.002635 -0.055772 -0.003940 0.147255 -0.002394 -0.002550 -0.068820 0.139697 0.104334 -0.056244 -0.003954 -0.046682 -0.002618 0.152167 -0.002468 -0.002290 -0.000641 -0.001405 -0.002616 -0.001112 0.163331 0.180257 -0.002970 -0.000963 -0.000754 -0.001794 -0.038851 0.221198 -0.292463 0.043038 -0.065659 -0.072138 0.029977 0.000756 0.031622 -0.005932 -0.077809 0.003180 0.001541 0.041974 -0.074159 -0.068323 0.031122 -0.006155 0.028827 0.001029 -0.079131 0.003227 0.002973 0.001434 0.001723 0.001338 0.002415 -0.088575 -0.098665 0.003003 0.002181 0.000926 0.001787 -0.008410 -0.092187 -0.288609 0.026739 -0.032308 -0.062188 0.018929 0.001880 0.024150 0.009871 -0.069446 -0.000786 0.001010 0.026846 -0.065538 -0.036011 0.025122 0.010110 0.017855 0.001589 -0.073036 -0.000760 -0.000683 -0.000793 -0.000318 0.001278 -0.001303 -0.074756 -0.081592 -0.000033 -0.001218 -0.000172 0.000007 0.047261 -0.129011 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 0.044480 0.007033 -0.018030 -0.034753 0.006810 0.002880 0.004104 -0.000345 -0.015738 0.000694 -0.000376 0.006189 -0.032846 -0.018978 0.002910 -0.000271 0.007493 0.003142 -0.020676 0.000634 0.000889 0.001317 -0.000342 -0.000261 0.000260 -0.017058 -0.034978 0.001490 0.000862 0.001433 -0.000447 -0.004995 0.040901 -0.007228 -0.029467 0.074919 0.063741 -0.019733 -0.002468 -0.021644 -0.002293 0.056029 -0.000727 -0.000873 0.028181 -0.059976 -0.075878 0.019110 0.002249 0.018737 0.002445 -0.052423 0.000814 -0.000612 -0.000643 0.000165 0.000936 0.000051 0.069141 -0.082578 0.000697 0.000165 0.001207 -0.000194 0.000839 -0.002927 -0.000221 0.008614 -0.007792 -0.010929 0.001974 -0.006243 0.004715 -0.000280 -0.001906 -0.000795 0.002440 -0.009174 0.009606 0.008116 -0.004622 0.000817 -0.002370 0.006751 0.002513 0.000413 -0.001673 -0.000857 -0.001355 -0.002472 0.000051 -0.007775 0.012382 0.002225 0.000528 0.001484 0.001778 0.000904 -0.000827 -0.0509 0.9984 -0.0241 0.0071 0.0245 0.9997 0.9987 0.0507 -0.0083 -0.2947 -0.2887 0.5834 -39.549 -38.736 78.286 -14.112 -13.822 27.934 -13.192 -12.921 26.113 1 C 13 0.9588 -0.0747 0.274 -0.2765 -0.4656 0.8407 -0.0647 0.8819 0.4671 -0.0787 0.0317 0.0471 -10.567 4.248 6.318 -3.77 1.516 2.255 -3.525 1.417 2.108 2 C 13 0.2061 0.9519 -0.2266 -0.3705 0.2903 0.8823 0.9057 -0.0979 0.4125 -0.0677 -0.0663 0.134 -9.086 -8.901 17.986 -3.242 -3.176 6.418 -3.031 -2.969 6.0 3 C 13 -0.2521 0.1803 0.9507 0.1987 0.9712 -0.1315 0.9471 -0.1557 0.2807 -0.0812 -0.0778 0.1589 -10.892 -10.436 21.327 -3.886 -3.724 7.61 -3.633 -3.481 7.114 4 C 13 0.9621 -0.0833 0.2597 -0.2622 -0.0208 0.9648 0.075 0.9963 0.0418 -0.0548 0.0242 0.0306 -7.356 3.254 4.103 -2.625 1.161 1.464 -2.454 1.085 1.368 5 C 13 -0.3204 0.7598 0.5657 0.8943 0.0456 0.4452 -0.3125 -0.6486 0.6941 -0.0051 -0.0037 0.0088 -2.725 -1.983 4.708 -0.972 -0.708 1.68 -0.909 -0.662 1.571 6 H 1 0.9674 -0.0551 0.2474 -0.2316 -0.5889 0.7743 -0.103 0.8063 0.5825 -0.0615 0.027 0.0345 -8.258 3.628 4.63 -2.947 1.295 1.652 -2.755 1.21 1.544 7 C 13 0.2146 0.9755 0.0481 0.9636 -0.2195 0.1524 -0.1592 -0.0137 0.9871 -0.006 -0.0042 0.0102 -3.213 -2.254 5.466 -1.146 -0.804 1.95 -1.072 -0.752 1.823 8 H 1 -0.2432 -0.3526 0.9036 -0.0238 0.9335 0.3578 0.9697 -0.0655 0.2354 -0.0838 -0.0781 0.1619 -11.242 -10.485 21.728 -4.012 -3.741 7.753 -3.75 -3.498 7.248 9 C 13 0.9416 -0.0665 0.3302 -0.3061 0.2402 0.9212 0.1406 0.9684 -0.2059 -0.0027 -8.0E-4 0.0034 -1.44 -0.401 1.841 -0.514 -0.143 0.657 -0.48 -0.134 0.614 10 H 1 0.9618 -0.0665 0.2655 -0.2385 -0.6797 0.6936 -0.1343 0.7304 0.6696 -0.0028 -0.0011 0.0038 -1.476 -0.577 2.053 -0.526 -0.206 0.732 -0.492 -0.192 0.685 11 H 1 0.9612 -0.0705 -0.2668 0.2651 0.505 0.8214 -0.0768 0.8602 -0.5041 -0.0771 0.0303 0.0468 -10.346 4.066 6.28 -3.692 1.451 2.241 -3.451 1.356 2.095 12 C 13 0.2217 -0.233 0.9469 0.1967 0.9617 0.1906 0.9551 -0.144 -0.2591 -0.0819 -0.079 0.1609 -10.996 -10.598 21.594 -3.924 -3.782 7.705 -3.668 -3.535 7.203 13 C 13 0.1444 0.9858 0.0859 0.3845 -0.1359 0.9131 0.9118 -0.0988 -0.3986 -0.0704 -0.0692 0.1396 -9.446 -9.282 18.728 -3.371 -3.312 6.683 -3.151 -3.096 6.247 14 C 13 0.9747 -0.0419 -0.2194 0.198 0.6168 0.7618 -0.1034 0.786 -0.6095 -0.0607 0.0263 0.0343 -8.141 3.535 4.606 -2.905 1.262 1.643 -2.716 1.179 1.536 15 C 13 0.187 0.9795 -0.0746 0.9704 -0.196 -0.141 0.1528 0.046 0.9872 -0.0063 -0.0042 0.0105 -3.345 -2.255 5.6 -1.194 -0.805 1.998 -1.116 -0.752 1.868 16 H 1 0.961 -0.0961 -0.2592 0.2648 0.0502 0.963 0.0795 0.9941 -0.0737 -0.0525 0.0229 0.0296 -7.043 3.071 3.972 -2.513 1.096 1.417 -2.349 1.024 1.325 17 C 13 -0.2923 0.7457 -0.5988 0.9037 0.0105 -0.4281 0.3129 0.6663 0.6769 -0.0056 -0.0037 0.0094 -3.001 -1.995 4.996 -1.071 -0.712 1.783 -1.001 -0.665 1.666 18 H 1 0.2305 0.3969 0.8885 -0.0102 0.914 -0.4056 0.973 -0.0844 -0.2147 -0.0855 -0.08 0.1655 -11.475 -10.737 22.212 -4.095 -3.831 7.926 -3.828 -3.582 7.409 19 C 13 0.9328 -0.0737 -0.3527 0.3382 -0.1588 0.9276 0.1244 0.9846 0.1232 -0.0028 -5.0E-4 0.0034 -1.508 -0.285 1.792 -0.538 -0.102 0.64 -0.503 -0.095 0.598 20 H 1 0.9654 -0.0806 0.2479 -0.1976 0.3941 0.8976 0.1701 0.9155 -0.3645 -0.0025 -0.0013 0.0038 -0.338 -0.172 0.511 -0.121 -0.061 0.182 -0.113 -0.057 0.17 21 C 13 0.8101 -0.2096 0.5476 -0.3983 0.4885 0.7763 0.4302 0.847 -0.3122 -0.0014 -0.001 0.0024 -0.756 -0.535 1.291 -0.27 -0.191 0.461 -0.252 -0.178 0.431 22 H 1 0.9951 0.0926 -0.0347 -0.0102 0.4453 0.8953 -0.0984 0.8906 -0.444 -0.0014 -0.001 0.0024 -0.77 -0.531 1.3 -0.275 -0.189 0.464 -0.257 -0.177 0.434 23 H 1 0.9548 -0.1045 -0.2784 0.2677 0.7097 0.6516 0.1295 -0.6967 0.7056 -0.0029 -0.001 0.0039 -1.526 -0.55 2.076 -0.545 -0.196 0.741 -0.509 -0.183 0.692 24 H 1 -0.2497 0.0041 0.9683 0.9656 -0.0746 0.2493 0.0733 0.9972 0.0147 -0.0013 -0.0011 0.0024 -0.702 -0.597 1.299 -0.251 -0.213 0.464 -0.234 -0.199 0.433 25 H 1 -0.1931 0.4986 0.8451 0.1871 0.8642 -0.4671 0.9632 -0.0679 0.2602 -0.0951 -0.0881 0.1832 6.885 6.372 -13.257 2.457 2.274 -4.73 2.296 2.126 -4.422 26 O 17 0.1799 -0.5097 0.8413 0.2416 0.852 0.4645 0.9535 -0.1197 -0.2765 -0.1068 -0.1018 0.2086 7.725 7.369 -15.093 2.756 2.629 -5.386 2.577 2.458 -5.035 27 O 17 0.9762 -0.2059 -0.0674 -0.0351 -0.4573 0.8886 0.2138 0.8651 0.4537 -0.0033 -0.0012 0.0045 -0.447 -0.162 0.609 -0.16 -0.058 0.217 -0.149 -0.054 0.203 28 C 13 -0.2541 -0.083 0.9636 0.9352 -0.2751 0.2229 0.2466 0.9578 0.1475 -0.0013 -0.0012 0.0025 -0.698 -0.628 1.326 -0.249 -0.224 0.473 -0.233 -0.21 0.442 29 H 1 0.8595 -0.1994 -0.4707 0.2344 -0.6646 0.7095 0.4543 0.7201 0.5244 -0.0017 -0.0012 0.0029 -0.932 -0.621 1.553 -0.333 -0.222 0.554 -0.311 -0.207 0.518 30 H 1 0.9907 0.1336 -0.0243 0.0902 -0.514 0.853 -0.1015 0.8473 0.5213 -0.0018 -0.0011 0.0029 -0.987 -0.579 1.566 -0.352 -0.207 0.559 -0.329 -0.193 0.522 31 H 1 0.9874 0.1581 -0.0112 -0.1583 0.9873 -0.0138 0.0088 0.0154 0.9998 -0.0397 -0.0076 0.0473 -5.322 -1.023 6.345 -1.899 -0.365 2.264 -1.775 -0.341 2.116 32 C 13 3.27455442e-02 1.16955106e-01 -1.25430664e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 6 6 6 6 6 1 6 1 6 1 1 6 6 6 6 1 6 1 6 1 6 1 1 1 1 8 8 6 1 1 1 6 7 0.000486818 -0.001211625 0.054120994 0.000225084 -0.011114112 0.000570512 0.000273075 0.002978665 0.000782624 -0.001376892 -0.002921872 -0.000479462 -0.000060991 0.001401049 0.000012114 0.000126540 -0.000469906 -0.000010989 0.000107288 0.001454249 0.000453329 0.000007177 -0.002012162 -0.001858568 0.000252835 -0.003863558 -0.001815692 -0.000091806 0.000373258 0.000458097 -0.000027299 0.000487560 -0.000025092 0.000503441 0.015174458 0.001238687 0.000336915 -0.003637235 -0.000731591 -0.001033981 -0.003089646 0.001462677 -0.002902275 -0.009876745 0.002090888 -0.000068550 0.001984432 -0.002106958 -0.000001971 0.005683778 -0.000004999 0.000140324 0.000651901 -0.000111701 -0.001208782 -0.063914375 0.025186094 0.000621829 0.003829882 -0.001720488 -0.000303349 -0.001277043 0.000942400 0.000098892 0.000147736 -0.000300865 0.000083147 0.000150940 -0.000287653 -0.003644925 -0.012875766 0.003080132 0.000037804 0.000282591 -0.000054565 -0.000129377 0.005618504 0.002029665 0.010730923 0.038345353 -0.016770744 -0.001118537 0.028479925 -0.003038446 -0.003984402 -0.006520025 -0.006333899 0.000710655 0.009912384 -0.009277442 0.001614855 0.006663728 0.006641337 -0.000784519 -0.001483414 -0.101655913 0.000380053 0.000647090 0.047515516 0.101655913 0.015615297 (Enter /mnt/data/applications/G09/g09/l716.exe) 0.7751 0.7738 0.7731 0.7720 0.7727 0.7726 0.7725 0.7725 0.7726 open 1 1 1 -823.312915927694 -823.312921407029 -0.000005479335 -823.312921440202 -0.000000033173 -823.312921478343 -0.000000038141 -823.312921482397 -0.000000004054 -823.312921483540 -0.000000001143 -823.312921483620 -0.000000000080 -823.312921483656 -0.000000000036 -823.312921483648 0.000000000008 -823.312921484 9 0.7726 8.155308335344e+02 -4.425538703788e+03 1.530425265502e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=2430936030. IVT= 569593 IEndB= 569593 NGot= 5502926848 MDV= 3087470234 LenX= 3087470234 LenY= 3087371824 Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 49141 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 0.7726 (Enter /mnt/data/applications/G09/g09/l716.exe) 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 C C C C C H C H C H H C C C C H C H C H C H H H H O O C H H H C N 13 13 13 13 13 1 13 1 13 1 1 13 13 13 13 1 13 1 13 1 13 1 1 1 1 17 17 13 1 1 1 13 14 0.06264 -0.02299 0.01472 0.01842 -0.00948 -0.00181 -0.00935 -0.00214 0.01337 0.00088 0.00073 -0.02298 0.01842 0.01472 -0.00933 -0.00214 -0.00947 -0.00181 0.01335 0.00088 -0.00083 0.00066 0.00061 0.00073 -0.00005 0.00827 0.00827 -0.00083 -0.00005 0.00066 0.00061 -0.03070 0.02321 70.41985 -25.84259 16.54704 20.70769 -10.66058 -8.08276 -10.50825 -9.56550 15.02604 3.92154 3.27143 -25.83559 20.70659 16.54522 -10.49309 -9.55506 -10.64861 -8.07576 15.00946 3.92056 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AuxInfo=1/0/N:21,28,3,4,13,14,5,7,15,17,32,2,12,9,19,1,33,26,27/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,17.1/rA:33nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HCHHHHOOCHHHC2N1/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s17;;s21;s21;s15;s21;s9s21;s19;s27;s28;s28;s28;s1;s32;/rC:-.0238,-.0204,1.2098;.0376,-1.3138,.545;.6084,-1.4704,-.7444;-.4289,-2.4824,1.1887;.678,-2.7097,-1.3542;1.0331,-.6108,-1.251;-.3651,-3.7317,.5831;-.8635,-2.4055,2.181;.1849,-3.8551,-.7029;1.1282,-2.8252,-2.3351;-.7464,-4.5962,1.1133;-.0543,1.2736,.544;.383,2.4415,1.2092;-.566,1.4318,-.7698;.3476,3.6913,.6024;.772,2.3635,2.2201;-.6071,2.6716,-1.381;-.9683,.5731,-1.2957;-.1435,3.8163,-.7072;-1.0126,2.788,-2.3811;-.1709,-6.2211,-.7782;-1.2458,-6.1678,-.5664;.3747,-6.433,.1494;.7051,4.555,1.1502;.0183,-7.0156,-1.5011;.2965,-5.0195,-1.3912;-.2232,4.9811,-1.3988;.2154,6.1824,-.7643;.0585,6.9775,-1.4943;1.2797,6.1296,-.5043;-.3715,6.3931,.138;-.0566,-.0209,2.6234;-.0837,-.0213,3.7942; Gaussian 09 GINC-KIMIK2175 EGARCIAP Opt freq EM64L-G09RevD.01 UB3LYP 6-31G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UB3LYP/6-31G(d) 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 0 238.17669999999995 AuxInfo=1/0/N:21,28,3,4,13,14,5,7,15,17,32,2,12,9,19,1,33,26,27/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,17.1/rA:33nC3C3C3C3C3HC3HC3HHC3C3C3C3HC3HC3HCHHHHOOCHHHC2N1/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s5;s7;s1;s12;s12;s13;s13;s14;s14;s15s17;s17;;s21;s21;s15;s21;s9s21;s19;s27;s28;s28;s28;s1;s32;/rC:-.0238,-.0204,1.2098;.0376,-1.3138,.545;.6084,-1.4704,-.7444;-.4289,-2.4824,1.1887;.678,-2.7097,-1.3542;1.0331,-.6108,-1.251;-.3651,-3.7317,.5831;-.8635,-2.4055,2.181;.1849,-3.8551,-.7029;1.1282,-2.8252,-2.3351;-.7464,-4.5962,1.1133;-.0543,1.2736,.544;.383,2.4415,1.2092;-.566,1.4318,-.7698;.3476,3.6913,.6024;.772,2.3635,2.2201;-.6071,2.6716,-1.381;-.9683,.5731,-1.2957;-.1435,3.8163,-.7072;-1.0126,2.788,-2.3811;-.1709,-6.2211,-.7782;-1.2458,-6.1678,-.5664;.3747,-6.433,.1494;.7051,4.555,1.1502;.0183,-7.0156,-1.5011;.2965,-5.0195,-1.3912;-.2232,4.9811,-1.3988;.2154,6.1824,-.7643;.0585,6.9775,-1.4943;1.2797,6.1296,-.5043;-.3715,6.3931,.138;-.0566,-.0209,2.6234;-.0837,-.0213,3.7942; Opt freq Redundant internal coordinates found in file. 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 12 12 12 12 12 1 12 1 12 1 1 12 12 12 12 1 12 1 12 1 12 1 1 1 1 16 16 12 1 1 1 12 14 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 0 0 0 0 0 1 0 1 0 1 1 0 0 0 0 1 0 1 0 1 0 1 1 1 1 0 0 0 1 1 1 0 2 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -5.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -4.5500000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-20405.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 1 1 1 2 2 3 3 4 4 5 5 7 7 9 12 12 13 13 14 14 15 15 17 17 19 21 21 21 21 27 28 28 28 32 2 12 32 3 4 5 6 7 8 9 10 9 11 26 13 14 15 16 17 18 19 24 19 20 27 22 23 25 26 28 29 30 31 33 1.4555 1.4555 1.414 1.4188 1.4134 1.3829 1.0844 1.3897 1.086 1.4068 1.0854 1.4041 1.0835 1.3572 1.4134 1.4188 1.3897 1.086 1.3829 1.0843 1.4042 1.0835 1.4068 1.0854 1.357 1.0969 1.0968 1.0907 1.4276 1.4276 1.0907 1.0969 1.0968 1.171 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 12 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 1 1 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 22 22 22 23 23 25 9 19 27 27 27 29 29 30 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 12 12 12 13 13 13 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A54 A55 1 1 32 32 33 33 8 8 -1 -2 180.0021 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0013 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 12 12 32 32 2 2 32 32 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 10 10 4 4 11 11 5 7 1 1 14 14 1 1 13 13 12 12 16 16 12 12 18 18 13 13 24 24 14 14 20 20 15 17 22 23 25 19 19 19 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 21 21 21 27 27 27 2 2 2 2 12 12 12 12 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 26 26 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 27 27 26 26 26 28 28 28 3 4 3 4 13 14 13 14 5 6 5 6 7 8 7 8 9 10 9 10 9 11 9 11 7 26 7 26 5 26 5 26 21 21 15 16 15 16 17 18 17 18 19 24 19 24 19 20 19 20 17 27 17 27 15 27 15 27 28 28 9 9 9 29 30 31 26.3951 -156.0484 -153.6001 23.9564 -155.9833 26.4688 24.0119 -153.536 178.9846 1.277 1.3407 -176.3669 -179.1202 1.7218 -1.4471 179.3949 -0.2437 -179.1496 177.4784 -1.4276 0.446 -179.2994 179.6091 -0.1364 -0.8075 179.7184 178.1251 -1.3491 0.7068 -179.8705 -179.5526 -0.1299 179.2594 -0.1817 -179.1279 1.7213 -1.4628 179.3863 178.9878 1.3099 1.352 -176.3259 0.4605 -179.2847 179.6165 -0.1287 -0.2495 -179.1414 177.4434 -1.4484 0.6986 -179.8798 -179.5611 -0.1395 -0.8034 179.7233 178.1153 -1.358 -0.231 179.209 61.279 -61.1157 -179.9226 -179.8597 61.346 -61.0467 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 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. 0.00425 0.00458 0.00461 0.01360 0.01405 0.01609 0.01630 0.01666 0.01784 0.01879 0.01959 0.02006 0.02041 0.02140 0.02187 0.02217 0.02253 0.02391 0.02615 0.02619 0.02635 0.02691 0.03024 0.03071 0.03170 0.08212 0.08985 0.08993 0.09018 0.09019 0.09814 0.11310 0.11341 0.11922 0.11996 0.12353 0.12369 0.13092 0.13187 0.13331 0.13381 0.17093 0.17128 0.18170 0.18581 0.18872 0.18908 0.18919 0.19071 0.19124 0.19384 0.19632 0.19997 0.21708 0.21981 0.22292 0.27425 0.28478 0.30498 0.31346 0.33137 0.33305 0.33318 0.33328 0.33544 0.34181 0.34895 0.34929 0.35621 0.36208 0.36403 0.36410 0.36422 0.36686 0.36790 0.36803 0.37369 0.37382 0.38421 0.40695 0.40852 0.41970 0.42227 0.43238 0.44297 0.45785 0.45803 0.48533 0.50840 0.51276 0.55240 0.55477 1.15996 Angle between quadratic step and forces= 62.27 degrees. 1 2 0.00034788 0.00000005 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 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 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 2.75052 2.75053 2.67214 2.68114 2.67098 2.61331 2.04914 2.62625 2.05225 2.65853 2.05118 2.65339 2.04743 2.56474 2.67094 2.68111 2.62623 2.05225 2.61330 2.04910 2.65353 2.04747 2.65851 2.05119 2.56444 2.07279 2.07269 2.06115 2.69775 2.69781 2.06115 2.07279 2.07267 2.21295 2.19191 2.04572 2.04556 2.12963 2.10925 2.04356 2.11757 2.08811 2.07683 2.12897 2.08243 2.07170 2.10347 2.11138 2.06819 2.08990 2.08038 2.11289 2.08256 2.02073 2.17985 2.10931 2.12970 2.04343 2.12912 2.08241 2.07157 2.11757 2.08826 2.07666 2.08992 2.08032 2.11294 2.10365 2.11116 2.06822 2.08234 2.18004 2.02077 1.91080 1.91069 1.94217 1.91080 1.94218 1.84600 2.06855 2.06889 1.84600 1.94222 1.94211 1.91060 1.91092 1.91079 3.14163 3.14162 0.46068 -2.72356 -2.68083 0.41812 -2.72242 0.46197 0.41909 -2.67971 3.12387 0.02229 0.02340 -3.07818 -3.12624 0.03005 -0.02526 3.13103 -0.00425 -3.12675 3.09758 -0.02492 0.00778 -3.12936 3.13477 -0.00238 -0.01409 3.13668 3.10887 -0.02355 0.01234 -3.13933 -3.13378 -0.00227 3.12867 -0.00317 -3.12637 0.03004 -0.02553 3.13088 3.12393 0.02286 0.02360 -3.07747 0.00804 -3.12911 3.13490 -0.00225 -0.00436 -3.12661 3.09697 -0.02528 0.01219 -3.13949 -3.13393 -0.00243 -0.01402 3.13676 3.10870 -0.02370 -0.00403 3.12779 1.06952 -1.06667 -3.14024 -3.13914 1.07069 -1.06547 0.00000 0.00001 0.00003 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00005 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00006 0.00000 0.00000 0.00000 0.00004 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00004 -0.00002 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 0.00001 0.00007 -0.00008 0.00005 0.00005 0.00001 -0.00004 0.00000 -0.00002 0.00001 0.00013 -0.00001 -0.00012 0.00005 -0.00005 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00015 -0.00002 -0.00002 -0.00001 0.00011 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00005 0.00010 -0.00002 -0.00008 0.00006 0.00005 -0.00011 0.00002 0.00002 -0.00004 0.00007 -0.00015 0.00008 0.00009 -0.00009 0.00001 -0.00016 0.00004 0.00013 -0.00004 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00004 -0.00002 -0.00004 0.00005 -0.00001 0.00006 0.00001 -0.00007 0.00005 0.00001 -0.00002 0.00001 -0.00001 -0.00004 0.00027 0.00000 -0.00005 -0.00001 0.00005 0.00005 -0.00005 0.00002 0.00002 -0.00007 0.00021 0.00023 0.00027 0.00029 -0.00030 -0.00033 -0.00036 -0.00039 0.00006 0.00003 0.00004 0.00001 -0.00006 -0.00004 -0.00004 -0.00001 0.00001 -0.00001 0.00004 0.00001 -0.00001 -0.00006 -0.00003 -0.00008 -0.00005 -0.00005 -0.00003 -0.00003 0.00005 0.00005 0.00010 0.00010 -0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00005 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00004 -0.00005 0.00000 -0.00004 -0.00008 -0.00002 -0.00006 -0.00002 -0.00007 -0.00007 -0.00012 0.00004 0.00010 0.00009 0.00014 0.00031 0.00026 -0.00013 -0.00016 -0.00014 0.00000 -0.00001 -0.00006 0.00002 0.00001 0.00007 -0.00008 0.00005 0.00005 0.00001 -0.00004 0.00000 -0.00002 0.00001 0.00013 -0.00001 -0.00012 0.00005 -0.00005 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00001 0.00015 -0.00002 -0.00002 -0.00001 0.00011 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00005 0.00010 -0.00002 -0.00008 0.00006 0.00005 -0.00011 0.00002 0.00002 -0.00004 0.00007 -0.00015 0.00008 0.00009 -0.00009 0.00001 -0.00016 0.00004 0.00013 -0.00004 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00004 -0.00002 -0.00004 0.00005 -0.00001 0.00006 0.00001 -0.00007 0.00005 0.00001 -0.00002 0.00001 -0.00001 -0.00004 0.00027 0.00000 -0.00005 -0.00001 0.00005 0.00005 -0.00005 0.00002 0.00002 -0.00007 0.00021 0.00023 0.00027 0.00029 -0.00030 -0.00033 -0.00036 -0.00039 0.00006 0.00003 0.00004 0.00001 -0.00006 -0.00004 -0.00004 -0.00001 0.00001 -0.00001 0.00004 0.00001 -0.00001 -0.00006 -0.00003 -0.00008 -0.00005 -0.00005 -0.00003 -0.00003 0.00005 0.00005 0.00010 0.00010 -0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00005 0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00004 -0.00005 0.00000 -0.00004 -0.00008 -0.00002 -0.00006 -0.00002 -0.00007 -0.00007 -0.00012 0.00004 0.00010 0.00009 0.00014 0.00031 0.00026 -0.00013 -0.00016 -0.00014 0.00000 -0.00001 -0.00006 2.75053 2.75054 2.67221 2.68106 2.67103 2.61335 2.04916 2.62620 2.05225 2.65851 2.05118 2.65352 2.04742 2.56462 2.67099 2.68106 2.62621 2.05224 2.61332 2.04910 2.65354 2.04746 2.65848 2.05118 2.56459 2.07277 2.07268 2.06114 2.69785 2.69784 2.06115 2.07278 2.07268 2.21296 2.19188 2.04569 2.04561 2.12973 2.10923 2.04349 2.11763 2.08816 2.07672 2.12899 2.08245 2.07165 2.10354 2.11122 2.06827 2.08999 2.08029 2.11290 2.08240 2.02077 2.17998 2.10927 2.12971 2.04345 2.12909 2.08240 2.07160 2.11758 2.08824 2.07666 2.08989 2.08037 2.11292 2.10361 2.11121 2.06821 2.08239 2.18005 2.02070 1.91085 1.91070 1.94215 1.91081 1.94217 1.84596 2.06881 2.06888 1.84595 1.94221 1.94216 1.91065 1.91088 1.91080 3.14165 3.14155 0.46089 -2.72333 -2.68056 0.41841 -2.72272 0.46164 0.41873 -2.68009 3.12393 0.02232 0.02344 -3.07817 -3.12630 0.03001 -0.02529 3.13102 -0.00425 -3.12676 3.09762 -0.02490 0.00778 -3.12942 3.13474 -0.00246 -0.01414 3.13663 3.10884 -0.02358 0.01239 -3.13928 -3.13368 -0.00217 3.12866 -0.00318 -3.12638 0.03007 -0.02551 3.13093 3.12396 0.02287 0.02361 -3.07748 0.00802 -3.12907 3.13485 -0.00224 -0.00440 -3.12669 3.09695 -0.02534 0.01218 -3.13957 -3.13400 -0.00256 -0.01398 3.13686 3.10878 -0.02356 -0.00372 3.12805 1.06939 -1.06683 -3.14039 -3.13914 1.07068 -1.06552 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000014 0.001355 0.000348 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.734901e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 2 2 3 3 4 4 5 5 7 7 9 12 12 13 13 14 14 15 15 17 17 19 21 21 21 21 27 28 28 28 32 2 12 32 3 4 5 6 7 8 9 10 9 11 26 13 14 15 16 17 18 19 24 19 20 27 22 23 25 26 28 29 30 31 33 1.4555 1.4555 1.414 1.4188 1.4134 1.3829 1.0844 1.3897 1.086 1.4068 1.0854 1.4041 1.0835 1.3572 1.4134 1.4188 1.3897 1.086 1.3829 1.0843 1.4042 1.0835 1.4068 1.0854 1.357 1.0969 1.0968 1.0907 1.4276 1.4276 1.0907 1.0969 1.0968 1.171 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 12 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 1 1 13 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 22 22 22 23 23 25 9 19 27 27 27 29 29 30 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 21 21 21 21 21 21 26 27 28 28 28 28 28 28 12 32 32 3 4 4 5 6 6 7 8 8 9 10 10 9 11 11 7 26 26 13 14 14 15 16 16 17 18 18 19 24 24 19 20 20 17 27 27 23 25 26 25 26 26 21 28 29 30 31 30 31 31 125.587 117.2113 117.2018 122.0189 120.851 117.0875 121.3277 119.6399 118.9935 121.981 119.3144 118.6994 120.5197 120.9729 118.4986 119.7425 119.1971 121.0599 119.322 115.7793 124.8964 120.8543 122.0227 117.0801 121.9894 119.3131 118.6923 121.3278 119.6482 118.984 119.7435 119.1936 121.0624 120.5304 120.9604 118.5002 119.3091 124.9069 115.7816 109.4809 109.4743 111.2782 109.481 111.279 105.768 118.519 118.5384 105.7682 111.281 111.2749 109.4695 109.4878 109.4801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A54 1 32 33 8 -1 180.0021 -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 12 12 32 32 2 2 32 32 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 10 10 4 4 11 11 5 7 1 1 14 14 1 1 13 13 12 12 16 16 12 12 18 18 13 13 24 24 14 14 20 20 15 17 22 23 25 19 19 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 21 21 21 27 27 2 2 2 2 12 12 12 12 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 26 26 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 27 27 26 26 26 28 28 3 4 3 4 13 14 13 14 5 6 5 6 7 8 7 8 9 10 9 10 9 11 9 11 7 26 7 26 5 26 5 26 21 21 15 16 15 16 17 18 17 18 19 24 19 24 19 20 19 20 17 27 17 27 15 27 15 27 28 28 9 9 9 29 30 26.3951 -156.0484 -153.6001 23.9564 -155.9833 26.4688 24.0119 -153.536 178.9846 1.277 1.3407 -176.3669 -179.1202 1.7218 -1.4471 179.3949 -0.2437 -179.1496 177.4784 -1.4276 0.446 -179.2994 179.6091 -0.1364 -0.8075 179.7184 178.1251 -1.3491 0.7068 -179.8705 -179.5526 -0.1299 179.2594 -0.1817 -179.1279 1.7213 -1.4628 179.3863 178.9878 1.3099 1.352 -176.3259 0.4605 -179.2847 179.6165 -0.1287 -0.2495 -179.1414 177.4434 -1.4484 0.6986 -179.8798 -179.5611 -0.1395 -0.8034 179.7233 178.1153 -1.358 -0.231 179.209 61.279 -61.1157 -179.9226 -179.8597 61.346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-31G(d) (6D, 7F) 0.10000e-02 0.10000e-05 F 33 33 33 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= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0289959772 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion MethylButanoate 5.560700 1.925989 0.000000 1.455510 0.000000 2.514221 1.418801 0.000000 2.495240 1.413423 2.415999 0.000000 3.781390 2.442477 1.382902 2.782634 0.000000 2.742431 2.170379 1.084361 3.404719 2.131189 0.000000 3.779262 2.451512 2.796982 1.389750 2.425992 3.880482 0.000000 2.708685 2.163384 3.405687 1.086004 3.868591 4.312290 2.135500 0.000000 4.290328 2.835026 2.422311 2.416422 1.406832 3.397772 1.404114 3.393706 0.000000 4.664745 3.430535 2.153038 3.867678 1.085436 2.467279 3.401088 4.953543 2.148150 0.000000 4.633479 3.422250 3.880302 2.138765 3.417030 4.963771 1.083455 2.439801 2.171447 4.306040 0.000000 1.455516 2.588962 3.103049 3.829301 4.472803 2.820528 5.015040 4.107311 5.283487 5.146557 5.937752 0.000000 2.495266 3.829136 4.378415 4.990458 5.761298 3.973852 6.249761 5.098180 6.583476 6.391737 7.128343 1.413400 0.000000 2.514256 3.103380 3.130945 4.378984 4.363601 2.638359 5.341533 4.849772 5.340347 4.841705 6.317809 1.418781 2.415866 0.000000 3.779331 5.014962 5.340933 6.249918 6.701514 4.734274 7.457117 6.413208 7.660169 7.190431 8.374937 2.451581 1.389739 2.796961 0.000000 2.708710 4.107036 4.849186 5.097973 6.206622 4.578584 6.412810 5.041801 6.896373 6.913672 7.208863 2.163349 1.086005 3.405572 2.135414 0.000000 3.781410 4.473046 4.363410 5.761864 5.532713 3.671744 6.702111 6.207278 6.609456 5.842633 7.685143 2.442459 2.782446 1.382900 2.425892 3.868402 0.000000 2.742633 2.821436 2.639352 3.974893 3.672974 2.325809 4.735531 4.579396 4.614148 4.126027 5.707389 2.170432 3.404628 1.084338 3.880417 4.312253 2.131066 0.000000 4.290546 5.283715 5.340025 6.584008 6.609206 4.612935 7.660619 6.897099 7.678364 6.955257 8.628230 2.835238 2.416490 2.422432 1.404188 3.393728 1.406825 3.397757 0.000000 4.664656 5.146771 4.841557 6.392297 5.842732 4.124817 7.191103 6.914278 6.955640 6.007745 8.173594 3.430438 3.867496 2.152910 3.401056 4.953360 1.085442 2.466911 2.148168 0.000000 6.513242 5.086861 4.814237 4.232344 3.658140 5.757398 2.843946 4.878031 2.393771 3.955216 2.559193 7.611287 8.904857 7.663056 10.021474 9.141901 8.923768 6.860383 10.037617 9.189197 0.000000 6.514521 5.142393 5.053219 4.162892 4.034853 6.044980 2.834050 4.674333 2.722903 4.465156 2.353919 7.617548 8.940126 7.632657 10.055198 9.198909 8.899842 6.785960 10.045731 9.140815 1.096871 0.000000 6.511886 5.145550 5.047808 4.163262 4.026854 6.024269 2.834153 4.677710 2.721773 4.444864 2.357939 7.728576 8.937532 7.973984 10.134443 9.045681 9.284385 7.278577 10.298014 9.662024 1.096823 1.791251 0.000000 4.633481 5.937531 6.317052 7.128331 7.684328 5.706075 8.374725 7.209130 8.627541 8.172696 9.265644 3.422281 2.138735 3.880299 1.083475 2.439625 3.417000 4.963725 2.171557 4.306122 10.982269 11.033217 11.038429 0.000000 7.502249 6.057886 5.627559 5.290054 4.358596 6.489455 3.908344 5.965611 3.263997 4.414420 3.643321 8.538046 9.844544 8.499092 10.916533 10.118471 9.708133 7.655349 10.862115 9.896868 1.090716 1.786195 1.786229 11.890338 0.000000 5.644345 4.189068 3.620944 3.690339 2.341355 4.471941 2.448257 4.575900 1.357200 2.529377 2.745794 6.593229 7.901606 6.538265 8.936144 8.232642 7.744012 5.734644 8.873089 7.978135 1.427587 2.092280 2.092252 9.914464 2.018396 0.000000 5.644398 6.593293 6.537756 7.902004 7.743565 5.733238 8.936469 8.233257 8.872940 7.977518 9.915056 4.189115 3.690315 3.620890 2.448303 4.575852 2.341247 4.471709 1.357043 2.529367 11.219479 11.226628 11.534117 2.746016 11.999573 10.014089 0.000000 6.513750 7.611728 7.662970 8.905553 8.923667 6.859579 10.022055 9.142805 10.037736 9.188956 10.983086 5.087346 4.232858 4.814478 2.844481 4.878556 3.658215 5.757424 2.393907 3.955244 12.409513 12.437954 12.649450 2.559986 13.220034 11.219720 1.427621 0.000000 7.502604 8.538376 8.498959 9.845106 9.708000 7.654531 10.917014 10.119199 10.862182 9.896622 11.891043 6.058219 5.290481 5.627598 3.908819 5.966107 4.358493 6.489210 3.264016 4.414227 13.219969 13.242415 13.514534 3.644149 13.993150 11.999779 2.018427 1.090715 0.000000 6.516113 7.618893 7.633419 8.941637 8.900440 6.786162 10.056470 9.200653 10.046500 9.141239 11.034668 5.143893 4.164401 5.054384 2.835345 4.675855 4.035636 6.046046 2.723642 4.465777 12.438591 12.554233 12.612102 2.355202 13.243148 11.227439 2.092346 1.096875 1.786144 0.000000 6.511698 7.728414 7.973334 8.937678 9.283803 7.277167 10.134542 9.046043 10.297661 9.661331 11.038812 5.145369 4.163141 5.047429 2.834152 4.677606 4.026430 6.023617 2.721471 4.444479 12.648987 12.610993 12.847767 2.358409 13.514127 11.533928 2.092223 1.096810 1.786293 1.791235 0.000000 1.414036 2.449546 3.726379 2.873387 4.857033 4.067719 4.245944 2.556007 5.081733 5.818444 4.867178 2.449426 2.873458 3.726100 4.245951 2.556288 4.856739 4.067457 5.081745 5.817996 7.072949 7.026667 6.886348 4.867179 8.120559 6.420888 6.420742 7.073308 8.120731 7.028306 6.885902 0.000000 2.585080 3.498908 4.814351 3.600709 5.857766 5.200780 4.915004 2.982442 5.915586 6.848208 5.343769 3.498717 3.600731 4.813908 4.914899 2.982790 5.857262 5.200303 5.915409 6.847518 7.704026 7.625300 7.389496 5.343686 8.773324 7.212121 7.211779 7.704193 8.773284 7.626859 7.388786 1.171044 0.000000 0.8887696 0.1587369 0.1375450 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. NBasis= 313 RedAO= T EigKep= 4.22D-04 NBF= 313 NBsUse= 313 1.00D-06 EigRej= -1.00D+00 NBFU= 313 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 307 307 307 308 308 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -823.312921483657 -823.312921484 1 0.7726 8.155308351260e+02 -4.425538704080e+03 1.530425264202e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 and R2 ints in memory in canonical form, NReq=2430936030. IVT= 569593 IEndB= 569593 NGot= 5502926848 MDV= 3087470234 LenX= 3087470234 LenY= 3087371824 Requested convergence on RMS density matrix=1.00D-08 within 512 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 49141 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 0.7726 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 5.5607, EpsInf= 1.9260) 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. MDV= 5502925888 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 and R2 ints in memory in canonical form, NReq=2431120666. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 49141 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 3.28D-14 1.00D-09 XBig12= 1.23D+03 2.64D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 3.28D-14 1.00D-09 XBig12= 1.24D+02 1.69D+00. 99 vectors produced by pass 2 Test12= 3.28D-14 1.00D-09 XBig12= 5.88D+00 5.86D-01. 99 vectors produced by pass 3 Test12= 3.28D-14 1.00D-09 XBig12= 1.23D-01 4.48D-02. 99 vectors produced by pass 4 Test12= 3.28D-14 1.00D-09 XBig12= 6.42D-04 2.57D-03. 99 vectors produced by pass 5 Test12= 3.28D-14 1.00D-09 XBig12= 2.53D-06 1.44D-04. 68 vectors produced by pass 6 Test12= 3.28D-14 1.00D-09 XBig12= 8.81D-09 5.65D-06. 15 vectors produced by pass 7 Test12= 3.28D-14 1.00D-09 XBig12= 2.62D-11 3.62D-07. 3 vectors produced by pass 8 Test12= 3.28D-14 1.00D-09 XBig12= 1.03D-13 1.99D-08. 1 vectors produced by pass 9 Test12= 3.28D-14 1.00D-09 XBig12= 5.65D-16 1.47D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 681 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.786 12.421 463.271 -3.295 0.381 248.130 138.964 14.853 489.644 -4.804 0.397 348.393 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 C C C C C H C H C H H C C C C H C H C H C H H H H O O C H H H C N 13 13 13 13 13 1 13 1 13 1 1 13 13 13 13 1 13 1 13 1 13 1 1 1 1 17 17 13 1 1 1 13 14 0.06264 -0.02299 0.01472 0.01842 -0.00948 -0.00181 -0.00935 -0.00214 0.01337 0.00088 0.00073 -0.02298 0.01842 0.01472 -0.00933 -0.00214 -0.00947 -0.00181 0.01335 0.00088 -0.00083 0.00066 0.00061 0.00073 -0.00005 0.00827 0.00827 -0.00083 -0.00005 0.00066 0.00061 -0.03070 0.02321 70.41979 -25.84279 16.54732 20.70797 -10.66087 -8.08292 -10.50855 -9.56566 15.02632 3.92169 3.27159 -25.83558 20.70659 16.54525 -10.49312 -9.55506 -10.64863 -8.07578 15.00948 3.92058 -0.93817 2.96949 2.74502 3.26991 -0.22526 -5.01415 -5.01112 -0.93725 -0.22469 2.97247 2.74159 -34.51286 7.50074 25.12753 -9.22135 5.90449 7.38912 -3.80406 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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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.4750 43.7224 64.3202 76.6167 90.0704 108.5067 122.9098 169.7598 183.5528 204.2348 233.7277 257.3116 275.0782 307.2590 319.7160 345.5237 392.2652 420.7098 427.2182 427.4874 438.8463 510.0671 513.0184 524.4789 552.6096 606.2696 608.9325 633.7872 646.3661 651.2907 728.2765 734.3486 799.3558 819.6388 822.9529 826.0723 848.8648 855.6441 939.1770 956.4586 957.8099 970.5299 993.6544 1022.1903 1023.5205 1054.2130 1059.4416 1088.1797 1159.4744 1168.4590 1183.2194 1183.4368 1211.3248 1217.6757 1218.4980 1226.0408 1275.9632 1303.4049 1311.0739 1325.1315 1348.4381 1352.6634 1362.3115 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