Gaussian 09 GINC-KIMIK6006 EGARCIA opt freq EM64L-G09RevD.01 19-Oct-2022 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 RB3LYP GenECP FOpt #p opt=(maxstep=17) freq=noraman b3lyp genecp scrf=(solvent=dichloromethane,pcm) nosymm empiricaldispersion=gd3 scf=(xqc,maxcyc=512) 236.04309999999998 1 1 AuxInfo=1/0/N:17,21,6,5,1,4,25,13,11,12,16,2,3,28/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.2,10.2,11.3,12.3,13.3/rA:28nC3C3C3C3C3C3HHHHC2C2CHHC3CHHHCHHHCHHBr/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s3;s11;s2;s13;s13;;s16;s17;s17;s17;s16;s21;s21;s21;s13s16;s25;s25;s12;/rC:3.4869,.2428,-.3509;2.0946,.1316,-.3818;1.497,-1.0976,-.0062;2.3119,-2.1778,.3805;3.6987,-2.0472,.3966;4.289,-.8348,.0316;3.9498,1.1844,-.6351;1.8441,-3.1151,.6651;4.3163,-2.8894,.6944;5.3695,-.7268,.0436;.0738,-1.2347,-.0096;-1.1387,-1.3177,-.0116;1.2343,1.3049,-.7936;.5301,.9941,-1.5728;1.8615,2.0983,-1.213;-.4658,2.9789,.2054;-.8806,3.7934,1.3532;-.3351,4.7497,1.2389;-1.9421,4.0582,1.2973;-.6144,3.3621,2.3196;-.9935,3.2863,-1.1316;-.149,3.4957,-1.8061;-1.462,2.3817,-1.5492;-1.7025,4.1139,-1.1405;.4496,1.8665,.4086;1.0816,2.0382,1.2891;-.2641,1.0733,.7505;-3.0407,-1.491,-.0264; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26256.inp" -scrdir="/scratch/" nprocshared=20 mem=41GB #p opt=(maxstep=17) freq=noraman b3lyp genecp scrf=(solvent=dichlorome 1/8=17,14=-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=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=9,74=-5,124=31/1,2,3 4//1 5/5=2,7=512,8=3,13=1,38=5,53=9/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/8=17,14=-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=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=9,74=-5,82=7,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=512,8=3,13=1,38=5,53=9/2,8 7/30=1/1,2,3,16 1/8=17,14=-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 12 12 12 12 12 12 1 1 1 1 12 12 12 1 1 12 12 1 1 1 12 1 1 1 12 1 1 79 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 78.9183361 0 0 0 0 0 0 1 1 1 1 0 0 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 3 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 1 1 1 2 2 3 3 4 4 5 5 6 11 12 13 13 13 16 16 16 17 17 17 21 21 21 25 25 2 6 7 3 13 4 11 5 8 6 9 10 12 28 14 15 25 17 21 25 18 19 20 22 23 24 26 27 1.3971 1.3968 1.087 1.4174 1.5121 1.4072 1.4298 1.3931 1.0855 1.3969 1.086 1.086 1.2153 1.91 1.0953 1.0948 1.5416 1.4672 1.4699 1.4549 1.1069 1.0955 1.0913 1.1009 1.101 1.0898 1.0973 1.1204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 2 14 14 15 17 17 21 16 16 16 18 18 19 16 16 16 22 22 23 13 13 13 16 16 26 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 13 13 13 13 13 13 16 16 16 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 6 7 7 3 13 13 4 11 11 5 8 8 6 9 9 5 10 10 14 15 25 15 25 25 21 25 25 18 19 20 19 20 20 22 23 24 23 24 24 16 26 27 26 27 27 121.1258 119.1823 119.6911 118.9013 120.7507 120.3446 119.6275 120.1444 120.226 120.5116 119.0362 120.4522 119.9297 119.7793 120.291 119.9023 119.8418 120.2559 109.8385 109.9166 111.0931 107.5463 109.3254 109.0453 119.6056 119.5369 120.8528 105.0404 111.6051 113.857 105.2737 108.2193 112.1545 108.7651 109.0241 113.5594 104.499 110.4656 110.1215 119.3307 112.9251 107.7098 110.7869 100.5571 103.4639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A46 A47 A48 A49 3 11 3 11 11 12 11 12 12 28 12 28 14 16 14 16 -1 -1 -2 -2 178.7353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.3053 180.985 179.7078 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 6 6 7 7 2 2 7 7 1 1 13 13 1 1 1 3 3 3 2 2 11 11 3 3 8 8 4 4 9 9 2 2 2 14 14 14 15 15 15 21 21 21 25 25 25 17 17 17 25 25 25 17 17 17 21 21 21 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 2 2 2 2 6 6 6 6 3 3 3 3 13 13 13 13 13 13 4 4 4 4 5 5 5 5 6 6 6 6 25 25 25 25 25 25 25 25 25 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 3 13 3 13 5 10 5 10 4 11 4 11 14 15 25 14 15 25 5 8 5 8 6 9 6 9 1 10 1 10 16 26 27 16 26 27 16 26 27 18 19 20 18 19 20 22 23 24 22 23 24 13 26 27 13 26 27 0.499 179.8289 -179.8084 -0.4785 -0.2563 179.7116 -179.9473 0.0206 -0.3712 179.1038 -179.7039 -0.2289 128.7062 10.5677 -110.2134 -51.9736 -170.1121 69.1069 0.0051 -179.9218 -179.4694 0.6037 0.2428 -179.8367 -179.8313 0.0892 -0.1203 179.9119 179.9596 -0.0081 -178.3 48.8856 -64.7196 -56.9186 170.2671 56.6619 60.4067 -72.4077 173.9871 -74.395 39.1708 167.3873 106.3828 -140.0514 -11.835 121.621 -124.9983 -1.8146 -59.1673 54.2135 177.3972 -160.432 -26.7065 82.2033 20.3557 154.0812 -97.009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 1.70e-01 1.00e-07 1.00e-06 144 168 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. Berny optimization. local minimum Step number 19 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00235 0.00593 0.01193 0.01259 0.01509 0.01831 0.02051 0.02074 0.02115 0.02135 0.02141 0.02159 0.02167 0.02538 0.02944 0.03186 0.03594 0.04687 0.05161 0.05554 0.06189 0.06944 0.07899 0.08064 0.08891 0.09428 0.09975 0.10518 0.13228 0.13800 0.15714 0.15866 0.16000 0.16001 0.16007 0.16008 0.16021 0.16053 0.16122 0.16383 0.22003 0.22508 0.22857 0.23244 0.24222 0.24649 0.25180 0.25849 0.28322 0.29675 0.30754 0.31859 0.32768 0.33457 0.33488 0.33804 0.34098 0.34160 0.34254 0.34287 0.34665 0.34851 0.35166 0.35280 0.35285 0.35331 0.35954 0.37838 0.40324 0.41487 0.41930 0.44687 0.45183 0.46025 0.46676 0.47192 1.02382 -1.40731163e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.63938 2.63998 2.05376 2.67833 2.85811 2.65914 2.69789 2.63204 2.05100 2.63965 2.05178 2.05206 2.29670 3.40848 2.06966 2.06863 2.91243 2.77118 2.77456 2.75766 2.09143 2.07121 2.06162 2.07921 2.08184 2.05922 2.07457 2.11115 2.11445 2.07961 2.08911 2.07092 2.10619 2.10606 2.09368 2.09448 2.09500 2.10013 2.07944 2.10361 2.09242 2.09074 2.10003 2.09475 2.09051 2.09793 1.91857 1.91285 1.94554 1.87438 1.91043 1.90060 2.08848 2.08474 2.10984 1.83476 1.94547 1.98911 1.83318 1.89273 1.95664 1.90487 1.89307 1.98396 1.82275 1.93203 1.91985 2.07782 1.96920 1.89722 1.92532 1.75887 1.80214 3.11251 3.15363 3.16698 3.13519 0.00774 -3.14025 -3.14029 -0.00509 -0.00338 3.13638 -3.13850 0.00125 -0.00655 3.12730 3.14144 -0.00789 2.25517 0.19893 -1.90642 -0.89295 -2.94919 1.22865 0.00105 -3.13879 -3.13280 0.01055 0.00342 -3.13852 -3.13995 0.00130 -0.00231 3.14113 3.13963 -0.00012 -3.13120 0.85419 -1.13373 -1.00488 2.98050 0.99258 1.03948 -1.25832 3.03694 -1.27181 0.70506 2.94126 1.88681 -2.41951 -0.18331 2.16238 -2.14492 -0.00358 -0.99649 0.97939 3.12073 -2.82028 -0.50334 1.39248 0.33856 2.65549 -1.73187 0.00000 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 -0.00001 0.00001 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00003 0.00001 0.00000 0.00004 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00005 0.00001 0.00005 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00004 -0.00005 -0.00008 -0.00018 -0.00017 -0.00018 -0.00015 -0.00013 -0.00014 0.00000 0.00000 0.00003 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00011 -0.00010 -0.00013 -0.00009 -0.00009 -0.00012 -0.00010 -0.00010 -0.00013 -0.00012 -0.00011 -0.00009 -0.00012 -0.00011 -0.00009 -0.00017 -0.00018 -0.00013 -0.00017 -0.00018 -0.00013 0.00014 0.00013 0.00018 0.00014 0.00013 0.00018 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 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00003 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00000 -0.00002 0.00002 0.00006 -0.00004 0.00001 0.00004 0.00003 0.00006 0.00002 0.00000 0.00000 -0.00002 -0.00004 0.00006 -0.00007 0.00003 -0.00016 -0.00013 -0.00014 -0.00014 -0.00010 -0.00011 0.00003 0.00005 -0.00007 -0.00005 0.00001 0.00001 -0.00001 -0.00001 -0.00004 -0.00001 -0.00004 -0.00001 0.00002 -0.00004 -0.00003 0.00001 -0.00005 -0.00003 0.00001 -0.00005 -0.00003 -0.00002 0.00000 -0.00003 -0.00001 0.00001 -0.00002 0.00005 0.00005 0.00004 0.00004 0.00004 0.00003 0.00008 0.00013 0.00012 0.00009 0.00014 0.00013 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00003 0.00004 -0.00001 0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00005 0.00004 -0.00003 0.00004 -0.00001 0.00002 0.00008 -0.00006 0.00002 0.00009 0.00004 0.00011 0.00002 0.00001 0.00000 -0.00001 -0.00005 0.00002 -0.00011 -0.00004 -0.00035 -0.00030 -0.00032 -0.00028 -0.00023 -0.00025 0.00003 0.00005 -0.00004 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00003 -0.00004 -0.00003 -0.00009 -0.00015 -0.00016 -0.00008 -0.00014 -0.00016 -0.00008 -0.00014 -0.00016 -0.00014 -0.00011 -0.00012 -0.00013 -0.00010 -0.00010 -0.00011 -0.00013 -0.00010 -0.00012 -0.00014 -0.00011 0.00022 0.00026 0.00030 0.00023 0.00027 0.00031 2.63939 2.63998 2.05376 2.67832 2.85812 2.65914 2.69788 2.63204 2.05100 2.63965 2.05178 2.05206 2.29670 3.40848 2.06966 2.06863 2.91243 2.77119 2.77456 2.75764 2.09143 2.07121 2.06162 2.07921 2.08184 2.05922 2.07456 2.11117 2.11445 2.07961 2.08910 2.07091 2.10617 2.10608 2.09369 2.09448 2.09499 2.10013 2.07944 2.10361 2.09241 2.09074 2.10003 2.09475 2.09050 2.09793 1.91854 1.91282 1.94559 1.87437 1.91045 1.90061 2.08850 2.08473 2.10983 1.83478 1.94549 1.98909 1.83319 1.89271 1.95664 1.90486 1.89308 1.98397 1.82273 1.93202 1.91987 2.07782 1.96919 1.89717 1.92535 1.75884 1.80218 3.11250 3.15365 3.16706 3.13513 0.00776 -3.14017 -3.14024 -0.00498 -0.00336 3.13639 -3.13850 0.00124 -0.00659 3.12732 3.14133 -0.00794 2.25482 0.19863 -1.90674 -0.89323 -2.94942 1.22840 0.00108 -3.13875 -3.13283 0.01052 0.00343 -3.13851 -3.13995 0.00130 -0.00235 3.14110 3.13959 -0.00014 -3.13128 0.85404 -1.13390 -1.00496 2.98036 0.99242 1.03939 -1.25847 3.03678 -1.27195 0.70495 2.94114 1.88668 -2.41961 -0.18341 2.16226 -2.14505 -0.00368 -0.99662 0.97925 3.12063 -2.82006 -0.50309 1.39278 0.33878 2.65576 -1.73157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.000838 0.000218 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.502859e-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 1 1 1 2 2 3 3 4 4 5 5 6 11 12 13 13 13 16 16 16 17 17 17 21 21 21 25 25 2 6 7 3 13 4 11 5 8 6 9 10 12 28 14 15 25 17 21 25 18 19 20 22 23 24 26 27 1.3967 1.397 1.0868 1.4173 1.5124 1.4072 1.4277 1.3928 1.0853 1.3968 1.0858 1.0859 1.2154 1.8037 1.0952 1.0947 1.5412 1.4664 1.4682 1.4593 1.1067 1.096 1.091 1.1003 1.1017 1.0897 1.0978 1.1172 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 2 14 14 15 17 17 21 16 16 16 18 18 19 16 16 16 22 22 23 13 13 13 16 16 26 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 13 13 13 13 13 13 16 16 16 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 6 7 7 3 13 13 4 11 11 5 8 8 6 9 9 5 10 10 14 15 25 15 25 25 21 25 25 18 19 20 19 20 20 22 23 24 23 24 24 16 26 27 26 27 27 121.1491 119.1527 119.6973 118.6549 120.6756 120.6685 119.9589 120.005 120.0347 120.3288 119.1434 120.5277 119.8868 119.7905 120.3227 120.0201 119.7774 120.2025 109.9259 109.598 111.4715 107.394 109.4597 108.8964 119.6608 119.4471 120.8848 105.124 111.4671 113.9676 105.0338 108.4454 112.1073 109.141 108.4651 113.6726 104.4356 110.6972 109.9992 119.0503 112.8266 108.7027 110.3125 100.7759 103.2553 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A46 A47 A48 3 11 3 11 12 11 12 28 12 14 16 14 -1 -1 -2 178.334 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.6895 181.4546 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 6 6 7 7 2 2 7 7 1 1 13 13 1 1 1 3 3 3 2 2 11 11 3 3 8 8 4 4 9 9 2 2 2 14 14 14 15 15 15 21 21 21 25 25 25 17 17 17 25 25 25 17 17 17 21 21 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 2 2 2 2 6 6 6 6 3 3 3 3 13 13 13 13 13 13 4 4 4 4 5 5 5 5 6 6 6 6 25 25 25 25 25 25 25 25 25 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 3 13 3 13 5 10 5 10 4 11 4 11 14 15 25 14 15 25 5 8 5 8 6 9 6 9 1 10 1 10 16 26 27 16 26 27 16 26 27 18 19 20 18 19 20 22 23 24 22 23 24 13 26 27 13 26 0.4433 -179.9231 -179.9253 -0.2917 -0.1934 179.7013 -179.8229 0.0719 -0.3751 179.1813 179.9913 -0.4523 129.2115 11.3977 -109.2298 -51.1624 -168.9761 70.3963 0.0603 -179.8396 -179.4959 0.6042 0.1958 -179.8239 -179.9058 0.0745 -0.1321 179.9736 179.8877 -0.0066 -179.4044 48.9413 -64.9582 -57.5754 170.7702 56.8708 59.5577 -72.0967 174.0039 -72.8694 40.397 168.5216 108.1061 -138.6275 -10.5029 123.8951 -122.895 -0.2054 -57.0948 56.1152 178.8048 -161.5899 -28.8395 79.7832 19.3978 152.1483 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 2 3 4 5 6 11 12 13 16 17 21 25 7 8 9 10 14 15 18 19 20 22 23 24 26 27 6-31G* 28 LanL2DZ D 1 1.0 4.2800000000e-01 1.0000000000e+00 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 35 7 F and up 1 2 2 2 213.6143969 41.0585380 8.7086530 2.6074661 -28.00000000 -134.92688520 -41.92719130 -5.93364200 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 54.1980682 32.9053558 13.6744890 3.0341152 3.00000000 27.34306420 118.80288470 43.43548760 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 54.2563340 26.0095593 28.2012995 9.4341061 2.5321764 5.00000000 25.05042520 92.61574630 95.82490160 26.26849830 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 87.6328721 61.7373377 32.4385104 8.7537199 1.6633189 3.00000000 22.55335570 178.12419880 76.99241620 9.48182700 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.10000e-02 0.10000e-05 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 28 28 28 1.00e+00 60 F Grimme-D3 -0.0251670845 PCM (using non-symmetric T matrix) UFF Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.04309999999998 AuxInfo=1/0/N:17,21,6,5,1,4,25,13,11,12,16,2,3,28/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.2,10.2,11.3,12.3,13.3/rA:28nC3C3C3C3C3C3HHHHC2C2CHHC3CHHHCHHHCHHBr/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s3;s11;s2;s13;s13;;s16;s17;s17;s17;s16;s21;s21;s21;s13s16;s25;s25;s12;/rC:3.4869,.2428,-.3509;2.0946,.1316,-.3818;1.497,-1.0976,-.0062;2.3119,-2.1778,.3805;3.6987,-2.0472,.3966;4.289,-.8349,.0316;3.9498,1.1844,-.6351;1.8441,-3.1151,.6651;4.3163,-2.8894,.6944;5.3695,-.7268,.0436;.0738,-1.2347,-.0096;-1.1387,-1.3177,-.0116;1.2342,1.3049,-.7936;.5301,.9941,-1.5728;1.8615,2.0983,-1.213;-.4659,2.9789,.2054;-.8806,3.7934,1.3531;-.3351,4.7497,1.2389;-1.9421,4.0582,1.2973;-.6144,3.3621,2.3196;-.9935,3.2863,-1.1316;-.149,3.4957,-1.8061;-1.462,2.3817,-1.5492;-1.7025,4.1139,-1.1405;.4496,1.8665,.4086;1.0816,2.0382,1.2891;-.264,1.0733,.7505;-3.0407,-1.491,-.0264; 0.000000 1.397091 0.000000 2.423869 1.417435 0.000000 2.788342 2.441636 1.407233 0.000000 2.418253 2.815434 2.431401 1.393106 0.000000 1.396806 2.433193 2.804560 2.415385 1.396929 0.000000 1.087010 2.148119 3.408691 3.875343 3.401560 2.153323 0.000000 3.873835 3.420532 2.154431 1.085536 2.156855 3.402655 4.960843 0.000000 3.404610 3.901406 3.413212 2.150085 1.085976 2.158961 4.300854 2.482647 0.000000 2.154094 3.412208 3.890541 3.401180 2.158606 1.085997 2.475629 4.303314 2.491880 0.000000 3.734813 2.467585 1.429809 2.459769 3.737037 4.234308 4.611605 2.669319 4.607898 5.320293 0.000000 4.893493 3.562523 2.644859 3.577642 4.909107 5.449255 5.704574 3.547623 5.720626 6.535193 1.215302 0.000000 2.529513 1.512061 2.541846 3.829976 4.327484 3.819818 2.722890 4.694286 5.413459 4.682877 2.900162 3.622219 0.000000 3.286371 2.147095 2.786448 4.129246 4.813372 4.477577 3.551123 4.860073 5.878556 5.384674 2.760296 3.250603 1.095271 0.000000 2.613034 2.147764 3.435493 4.585463 4.811605 4.005650 2.351720 5.541373 5.877190 4.676189 3.968951 4.702455 1.094843 1.766729 0.000000 4.839420 3.873961 4.529376 5.859830 6.530126 6.097823 4.839950 6.533345 7.585859 6.914484 4.253464 4.354407 2.586630 2.844883 2.864194 0.000000 5.880928 5.026916 5.605516 6.840468 7.483170 7.063374 5.838922 7.458191 8.491219 7.823723 5.296150 5.296435 3.908144 4.288019 4.120335 1.467208 0.000000 6.119400 5.464097 6.252781 7.465448 7.948556 7.350279 5.880794 8.181308 8.960333 7.997694 6.126909 6.246861 4.296563 4.770610 4.226858 2.054489 1.106939 0.000000 6.837239 5.876386 6.333103 7.604188 8.361014 8.023102 6.834321 8.135820 9.370166 8.827666 5.812599 5.590973 4.694854 4.872137 4.960819 2.129883 1.095477 1.750505 0.000000 5.803617 5.007158 5.454854 6.558405 7.180636 6.847759 5.857005 7.122902 8.126101 7.596436 5.198938 5.254505 4.164305 4.697644 4.495104 2.153777 1.091277 1.780887 1.814549 0.000000 5.472307 4.477752 5.165985 6.562594 7.266286 6.800113 5.394555 7.228986 8.346710 7.614075 4.778845 4.740511 3.000494 2.787484 3.093331 1.469863 2.538509 2.862589 2.719433 3.472816 0.000000 5.091012 4.287079 5.200665 6.559330 7.097938 6.467339 4.849125 7.333606 8.182955 7.190621 5.064923 5.231481 2.781719 2.602603 2.519217 2.100818 3.256476 3.298326 3.628018 4.153992 1.100855 0.000000 5.522935 4.367528 4.821035 6.225343 7.073571 6.776408 5.617636 6.785946 8.136830 7.672704 4.219916 4.019291 3.000074 2.427874 3.352463 2.104204 3.279414 3.827652 3.338195 4.080118 1.100982 1.740958 0.000000 6.522120 5.554407 6.219523 7.616619 8.336360 7.858833 6.386396 8.252081 9.414798 8.651437 5.748159 5.576255 4.078598 3.860611 4.095049 2.151431 2.645048 2.816948 2.450119 3.704201 1.089790 1.799574 1.795919 0.000000 3.526877 2.518081 3.170969 4.452548 5.086732 4.709645 3.715736 5.179515 6.136138 5.573565 3.151778 3.583085 1.541623 2.166512 2.162595 1.454888 2.524692 3.101239 3.363496 2.649591 2.543732 2.813795 2.784398 3.475852 0.000000 3.420298 2.730002 3.418078 4.484790 4.933217 4.485837 3.557818 5.246670 5.924349 5.251895 3.662538 4.228919 2.213299 3.095939 2.621463 2.110463 2.633438 3.059714 3.636400 2.385581 3.423996 3.635768 3.826783 4.238198 1.097347 0.000000 3.996542 2.780615 2.895916 4.164294 5.056328 4.988757 4.437224 4.689810 6.056856 5.956251 2.453275 2.657552 2.163974 2.456524 3.069779 1.992321 2.853453 3.709424 3.467648 2.797045 2.995312 3.523821 2.904455 3.858765 1.120416 1.741274 0.000000 6.761769 5.397297 4.554809 5.411775 6.775598 7.359252 7.509761 5.194000 7.523377 8.445193 3.125100 1.910000 5.165409 4.617118 6.190528 5.163750 5.873177 6.918721 5.809732 5.911316 5.313725 6.032973 4.450795 5.869198 4.862579 5.583904 3.858660 0.000000 0.5063183 0.3111074 0.2048171 -10.23615 -10.22700 -10.22651 -10.22640 -10.21197 -10.20804 -10.20761 -10.20576 -0.91773 -0.88980 -0.83840 -0.82301 -0.79869 -0.77541 -0.76891 -0.74527 -0.70005 -0.64351 -0.61670 -0.59812 -0.55643 -0.53368 -0.53229 -0.51027 -0.49953 -0.49304 -0.48183 -0.46267 -0.45477 -0.45213 -0.44386 -0.43683 -0.42718 -0.41886 -0.40662 -0.39021 -0.37609 -0.37311 -0.36685 -0.36164 -0.31814 -0.28910 -0.27274 -0.25269 -0.16019 -0.05882 -0.05573 -0.02531 0.01503 0.05023 0.06176 0.07834 0.08467 0.09185 0.09584 0.10765 0.11350 0.11900 0.13027 0.14297 0.14717 0.15075 0.15995 0.17119 0.18012 0.18914 0.21772 0.22533 0.23671 0.25487 0.27134 0.29790 0.31549 0.31934 0.33493 0.34608 0.44127 0.45081 0.45950 0.46085 0.46679 0.47082 0.47599 0.48503 0.49308 0.49982 0.50631 0.51435 0.52327 0.53112 0.53415 0.53427 0.53988 0.54979 0.55866 0.57248 0.58113 0.59151 0.59649 0.60185 0.61187 0.62115 0.63201 0.64485 0.66142 0.67056 0.67871 0.69443 0.70276 0.71902 0.73077 0.76024 0.76932 0.78068 0.78742 0.79469 0.80742 0.81376 0.82856 0.83122 0.84354 0.85296 0.86807 0.87760 0.88799 0.88994 0.89892 0.90843 0.91176 0.92343 0.93504 0.94793 0.97051 0.99012 1.00128 1.01850 1.04350 1.07675 1.12039 1.14198 1.14481 1.16865 1.22041 1.22755 1.24760 1.29689 1.32398 1.32975 1.35192 1.38825 1.40602 1.42151 1.42488 1.45568 1.46891 1.47999 1.52284 1.53776 1.55274 1.59613 1.66111 1.69133 1.70093 1.73832 1.76397 1.77337 1.78448 1.80177 1.82291 1.84553 1.87251 1.88476 1.88857 1.90591 1.91725 1.92986 1.97304 1.99600 2.00648 2.02392 2.04978 2.05683 2.07589 2.09946 2.11839 2.12995 2.17326 2.18456 2.19063 2.21998 2.24909 2.26318 2.27476 2.29225 2.31479 2.31853 2.35120 2.36270 2.40581 2.44405 2.49035 2.52170 2.55774 2.59507 2.61847 2.62977 2.70896 2.72320 2.73229 2.74453 2.77272 2.80084 2.85111 2.90711 3.14967 3.27730 3.48633 19.63849 -0.3411 12.7987 0.6991 12.8223 -65.6239 -38.9481 -85.3112 -9.2265 0.5030 0.4403 -2.3295 24.3463 -22.0168 -9.2265 0.5030 0.4403 -97.4129 114.1528 0.8522 -58.8473 -22.1236 1.2988 -51.2922 11.5254 19.0240 -9.7350 -2538.8315 -1616.9140 -306.6436 145.6845 16.1278 9.2981 47.5850 2.3022 12.7139 -767.1514 -591.5376 -371.0435 -27.3432 8.0777 53.0378 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.04309999999998 AuxInfo=1/0/N:17,21,6,5,1,4,25,13,11,12,16,2,3,28/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.2,10.2,11.3,12.3,13.3/rA:28nC3C3C3C3C3C3HHHHC2C2CHHC3CHHHCHHHCHHBr/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s3;s11;s2;s13;s13;;s16;s17;s17;s17;s16;s21;s21;s21;s13s16;s25;s25;s12;/rC:3.4685,.2423,-.3449;2.0775,.1203,-.3752;1.4957,-1.1184,-.0065;2.3178,-2.1958,.3721;3.703,-2.0518,.3881;4.28,-.831,.0306;3.9231,1.189,-.6248;1.8583,-3.1392,.6494;4.3292,-2.8898,.679;5.3595,-.7129,.0417;.0761,-1.2697,-.0103;-1.1365,-1.3524,-.0093;1.2091,1.2888,-.7851;.5003,.974,-1.5583;1.8342,2.0775,-1.2158;-.4655,2.9937,.2039;-.8876,3.8052,1.3501;-.3535,4.7676,1.2349;-1.9516,4.0615,1.2899;-.6226,3.377,2.3179;-.9704,3.3125,-1.1374;-.1185,3.478,-1.8137;-1.4731,2.4198,-1.5423;-1.6498,4.1643,-1.1581;.4354,1.8656,.4166;1.0774,2.0495,1.2879;-.2816,1.0923,.7855;-2.9344,-1.4962,-.0202; 0.000000 1.396702 0.000000 2.420346 1.417311 0.000000 2.789797 2.445558 1.407155 0.000000 2.419796 2.818365 2.428862 1.392813 0.000000 1.397017 2.433316 2.799407 2.414533 1.396841 0.000000 1.086804 2.147280 3.405682 3.876584 3.402506 2.153408 0.000000 3.875082 3.423807 2.155360 1.085341 2.157225 3.402288 4.961881 0.000000 3.405767 3.904114 3.411216 2.149756 1.085753 2.159032 4.301264 2.483564 0.000000 2.153520 3.411670 3.885294 3.400022 2.157885 1.085905 2.474733 4.302818 2.491278 0.000000 3.729163 2.463886 1.427661 2.455473 3.731675 4.227010 4.606769 2.665920 4.603141 5.312904 0.000000 4.884826 3.554169 2.642543 3.576138 4.905911 5.441712 5.695341 3.549048 5.719327 6.527537 1.215360 0.000000 2.528579 1.512449 2.546185 3.835520 4.330809 3.819639 2.720573 4.699695 5.416557 4.681430 2.903441 3.616589 0.000000 3.289084 2.148501 2.788719 4.132517 4.816811 4.479881 3.554376 4.861794 5.881725 5.386764 2.758650 3.238877 1.095216 0.000000 2.607142 2.143937 3.433782 4.584422 4.807942 3.999373 2.345695 5.540233 5.872736 4.668498 3.968368 4.695211 1.094670 1.764823 0.000000 4.831901 3.880513 4.560683 5.891186 6.547328 6.097401 4.817028 6.573550 7.604582 6.906157 4.302959 4.402764 2.586306 2.849124 2.853703 0.000000 5.877306 5.034580 5.635824 6.873390 7.503606 7.066841 5.821377 7.500439 8.513998 7.819926 5.341701 5.339559 3.909920 4.289648 4.120338 1.466446 0.000000 6.130375 5.486318 6.293332 7.507996 7.979802 7.366452 5.878340 8.231266 8.992909 8.006107 6.179329 6.294127 4.315558 4.787769 4.246004 2.054806 1.106739 0.000000 6.829054 5.877008 6.355801 7.630493 8.376203 8.022209 6.813964 8.171716 9.388386 8.820685 5.850108 5.627014 4.688665 4.863870 4.954522 2.127953 1.096037 1.747987 0.000000 5.801140 5.014894 5.486235 6.594569 7.204647 6.853800 5.840408 7.169410 8.153432 7.595592 5.244090 5.296006 4.164614 4.696854 4.495702 2.154165 1.090960 1.783008 1.814250 0.000000 5.455087 4.478923 5.195529 6.590357 7.276279 6.789718 5.359014 7.267717 8.357832 7.593514 4.833397 4.802237 2.994959 2.794443 3.065522 1.468235 2.537154 2.850527 2.723155 3.473328 0.000000 5.049099 4.262127 5.196011 6.550260 7.073257 6.427759 4.794558 7.332326 8.157452 7.142405 5.082378 5.255959 2.759183 2.591986 2.476278 2.103734 3.272322 3.318410 3.651456 4.163416 1.100268 0.000000 5.531187 4.388155 4.867301 6.272099 7.107278 6.792629 5.610316 6.841370 8.172597 7.681534 4.284682 4.085627 3.007740 2.446351 3.340961 2.096183 3.260091 3.805085 3.308475 4.067035 1.101661 1.740285 0.000000 6.499185 5.555078 6.255132 7.650755 8.347628 7.844001 6.339870 8.301529 9.427741 8.622956 5.815809 5.658353 4.071914 3.867928 4.061530 2.151260 2.645919 2.787582 2.468725 3.709099 1.089693 1.801531 1.795057 0.000000 3.523394 2.523734 3.194872 4.476624 5.101363 4.711863 3.702240 5.208347 6.151705 5.570932 3.184486 3.606579 1.541194 2.167817 2.160172 1.459290 2.526676 3.116738 3.358977 2.649291 2.546541 2.807308 2.790460 3.480190 0.000000 3.413073 2.736402 3.447638 4.516651 4.952201 4.487197 3.535124 5.285895 5.944855 5.245934 3.702038 4.261128 2.212065 3.096912 2.615716 2.108787 2.635850 3.072218 3.636344 2.390203 3.416248 3.618083 3.827803 4.229966 1.097815 0.000000 4.007938 2.803090 2.945063 4.211856 5.091262 5.007782 4.436017 4.743849 6.093274 5.969415 2.517975 2.709080 2.174296 2.473601 3.074491 1.996804 2.836510 3.703395 3.443757 2.772091 3.016784 3.531819 2.932580 3.884091 1.117174 1.736578 0.000000 6.642667 5.278063 4.446178 5.313055 6.673130 7.245225 7.389282 5.110588 7.429006 8.330988 3.018983 1.803690 5.050786 4.501646 6.077920 5.128885 5.845713 6.890034 5.794088 5.878785 5.313150 5.990794 4.448295 5.914973 4.779954 5.511639 3.793002 0.000000 0.5009262 0.3219273 0.2084622 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= 236 236 236 236 236 MxSgAt= 28 MxSgA2= 28. 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. 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= 236 236 236 236 236 MxSgAt= 28 MxSgA2= 28. 1 -1.34207138e-01 5.03539313e+00 2.75033708e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 6 6 6 6 6 6 1 1 1 1 6 6 6 1 1 6 6 1 1 1 6 1 1 1 6 1 1 35 -0.000364783 0.000079393 -0.000094805 -0.000758425 0.000559700 -0.000151948 0.001876415 0.000531238 0.000059524 -0.001115493 -0.000963021 0.000257034 0.000044601 0.000051816 0.000001848 -0.000463436 -0.000264712 0.000064242 -0.000247378 -0.000128724 0.000009265 0.000170772 -0.000011625 -0.000001564 -0.000227358 0.000082836 -0.000034827 -0.000112739 -0.000018499 0.000000015 -0.000745257 -0.001302767 -0.000392608 -0.039661506 -0.003607715 0.000000380 -0.000057495 0.000478785 -0.000237537 0.000238342 0.000158909 -0.000271762 -0.000123678 -0.000239018 0.000006164 -0.001195596 0.001500063 -0.000695117 -0.000021238 -0.000459103 -0.000080432 -0.000054839 -0.000032239 -0.000126253 -0.000015443 0.000054346 0.000039631 0.000048250 0.000089857 -0.000082129 0.000241142 0.000213163 0.000335723 0.000054311 -0.000093834 0.000016995 0.000097150 0.000052889 0.000194683 0.000088010 -0.000035849 -0.000067105 0.000246129 -0.002354208 0.000807646 -0.000058989 0.000119737 -0.000110290 0.000190396 0.001560672 0.000265234 0.041928134 0.003977911 0.000287992 0.041928134 0.006347074 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -516.720816807793 -516.720817520430 -0.000000712637 -516.720817528761 -0.000000008331 -516.720817529512 -0.000000000751 -516.720817529903 -0.000000000391 -516.720817529943 -0.000000000040 -516.720817529948 -0.000000000005 -516.720817530 7 5.044807314092e+02 -2.731047131766e+03 9.329428815002e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=321070490. IVT= 193275 IEndB= 193275 NGot= 5502926848 MDV= 5190820798 LenX= 5190820798 LenY= 5190764188 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 24976 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT7010.200S 2022-10-19T16:55:51.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 C C C C C C H H H H C C C H H C C H H H C H H H C H H Br -0.212930 0.176334 -0.019367 -0.137986 -0.144092 -0.117603 0.157022 0.166879 0.161934 0.161071 0.358757 -0.425895 -0.374331 0.192077 0.195235 0.335716 -0.538421 0.266217 0.244502 0.230156 -0.543766 0.255679 0.258379 0.227762 -0.382515 0.239849 0.263580 0.005758 1.00000 -10.23427 -10.22618 -10.22508 -10.22112 -10.21040 -10.20692 -10.20641 -10.20472 -0.91749 -0.88882 -0.85553 -0.82246 -0.79793 -0.77591 -0.76846 -0.74136 -0.69922 -0.64168 -0.61578 -0.59825 -0.55557 -0.53324 -0.53227 -0.51120 -0.50280 -0.49356 -0.48469 -0.46256 -0.45486 -0.45134 -0.44337 -0.43730 -0.42693 -0.41868 -0.40630 -0.39130 -0.38127 -0.37313 -0.37170 -0.36473 -0.31503 -0.28192 -0.27191 -0.24828 -0.16072 -0.05500 -0.02448 -0.01855 0.01702 0.04999 0.06298 0.07881 0.08484 0.09140 0.09629 0.10761 0.11348 0.11890 0.13026 0.14260 0.14732 0.15004 0.16002 0.17155 0.18043 0.19071 0.21805 0.22729 0.23780 0.25424 0.26985 0.29901 0.31759 0.31985 0.33713 0.34946 0.44201 0.45148 0.45539 0.46102 0.46299 0.46971 0.47461 0.48387 0.49859 0.50134 0.50620 0.51146 0.52345 0.53140 0.53165 0.53374 0.54069 0.55394 0.55822 0.57322 0.58079 0.59311 0.59897 0.60297 0.61252 0.62220 0.63302 0.64679 0.66119 0.67010 0.67995 0.69504 0.70058 0.71991 0.73342 0.76885 0.77811 0.78610 0.78798 0.80194 0.81326 0.82079 0.82962 0.83251 0.84596 0.86895 0.87394 0.88104 0.88881 0.89164 0.90052 0.90838 0.91563 0.93033 0.93780 0.95695 0.97297 0.99512 1.00910 1.02294 1.04586 1.07663 1.12354 1.13932 1.14405 1.17020 1.22218 1.22827 1.24900 1.29883 1.32192 1.34047 1.35593 1.38750 1.40906 1.42242 1.42714 1.45772 1.47129 1.48326 1.52495 1.54335 1.55431 1.61329 1.65990 1.69245 1.69930 1.74171 1.76460 1.77684 1.78655 1.80215 1.82231 1.84764 1.87355 1.88564 1.88963 1.90613 1.91907 1.93112 1.97616 1.99409 2.00779 2.02706 2.05076 2.05824 2.07202 2.10191 2.11622 2.13061 2.17529 2.18946 2.20102 2.22331 2.24867 2.26246 2.27564 2.29491 2.31388 2.32232 2.35787 2.36326 2.40861 2.45119 2.49720 2.52365 2.55869 2.60060 2.62101 2.63179 2.71240 2.72441 2.73767 2.74871 2.77417 2.79964 2.85565 2.91013 3.15352 3.28681 3.49420 19.73711 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 C C C C C C H H H H C C C H H C C H H H C H H H C H H Br -0.213205 0.176548 -0.022432 -0.139160 -0.143856 -0.118672 0.155663 0.165653 0.160734 0.159602 0.408722 -0.432505 -0.375442 0.191518 0.193973 0.335777 -0.539098 0.266054 0.246284 0.229731 -0.543831 0.255456 0.259933 0.228284 -0.379920 0.240887 0.263878 -0.030575 1.00000 -2.37596356e-01 5.09342465e+00 2.78374340e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6039 12.9462 0.7076 12.9796 -66.4381 -38.3182 -85.1241 -9.2910 0.4554 0.5182 -3.1446 24.9753 -21.8307 -9.2910 0.4554 0.5182 -101.5158 117.6756 0.5298 -61.5875 -20.3314 1.3953 -53.3551 11.9878 18.7947 -9.5486 -2505.3423 -1624.2861 -305.3389 150.5041 16.9451 16.1122 47.9609 3.4300 12.5646 -760.9503 -579.3145 -374.1022 -26.4520 7.9557 56.7991 0 -516.7208175 5.067E-9 6.636E-6 -2.3379446,18.5685209,-16.2305763,-6.9075992,0.3385955,0.3852408 C01 [X(C13H14Br1)] -1.869801 4.3052489 0.2633233 0.000001324 -0.000001548 -0.000002075 -0.000005242 -0.000006691 0.000003562 0.000003491 0.000006805 0.000011729 -0.000000664 -0.000000283 0.000011593 0.000002402 0.000001181 0.000011601 0.000000467 0.000001166 0.000007144 0.000001317 -0.000001306 0.000002520 0.000000021 0.000002660 0.000013936 0.000000293 0.000002616 0.000013950 0.000000357 0.000001811 0.000008100 0.000013827 -0.000001240 0.000005122 -0.000011888 -0.000000761 0.000007714 -0.000005164 0.000003182 0.000014463 0.000002055 -0.000007584 -0.000004760 0.000002087 -0.000005897 -0.000003749 0.000002102 -0.000004344 -0.000012211 0.000001565 0.000008222 -0.000010413 -0.000002606 0.000002241 -0.000010292 -0.000001167 0.000004219 -0.000010329 -0.000001750 0.000006960 -0.000008938 0.000000006 -0.000000414 -0.000006781 -0.000000127 -0.000007979 -0.000010634 0.000000198 -0.000010272 -0.000007516 -0.000000052 -0.000005097 -0.000012979 0.000000522 0.000011159 -0.000016588 -0.000000897 0.000003796 -0.000002531 -0.000003658 -0.000001479 0.000001422 0.000001181 -0.000001124 0.000006941 236.04309999999998 AuxInfo=1/0/N:17,21,6,5,1,4,25,13,11,12,16,2,3,28/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.2,10.2,11.3,12.3,13.3/rA:28nC3C3C3C3C3C3HHHHC2C2CHHC3CHHHCHHHCHHBr/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s3;s11;s2;s13;s13;;s16;s17;s17;s17;s16;s21;s21;s21;s13s16;s25;s25;s12;/rC:3.4685,.2423,-.3449;2.0775,.1203,-.3752;1.4957,-1.1184,-.0065;2.3178,-2.1958,.3721;3.703,-2.0518,.3881;4.28,-.831,.0306;3.9231,1.189,-.6248;1.8583,-3.1392,.6494;4.3292,-2.8898,.679;5.3595,-.7129,.0417;.0761,-1.2697,-.0103;-1.1365,-1.3524,-.0093;1.2091,1.2888,-.7851;.5003,.974,-1.5583;1.8342,2.0775,-1.2158;-.4655,2.9937,.2039;-.8876,3.8052,1.3501;-.3535,4.7676,1.2349;-1.9516,4.0615,1.2899;-.6226,3.377,2.3179;-.9704,3.3125,-1.1374;-.1185,3.478,-1.8137;-1.4731,2.4198,-1.5423;-1.6498,4.1643,-1.1581;.4354,1.8656,.4166;1.0774,2.0495,1.2879;-.2816,1.0923,.7855;-2.9344,-1.4962,-.0202; Gaussian 09 GINC-KIMIK6006 EGARCIA opt freq EM64L-G09RevD.01 RB3LYP GenECP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/GenECP 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 0 236.04309999999998 AuxInfo=1/0/N:17,21,6,5,1,4,25,13,11,12,16,2,3,28/E:(1,2)/CRV:3.3,4.3,5.3,6.3,9.2,10.2,11.3,12.3,13.3/rA:28nC3C3C3C3C3C3HHHHC2C2CHHC3CHHHCHHHCHHBr/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s3;s11;s2;s13;s13;;s16;s17;s17;s17;s16;s21;s21;s21;s13s16;s25;s25;s12;/rC:3.4685,.2423,-.3449;2.0775,.1203,-.3752;1.4957,-1.1184,-.0065;2.3178,-2.1958,.3721;3.703,-2.0518,.3881;4.28,-.831,.0306;3.9231,1.189,-.6248;1.8583,-3.1392,.6494;4.3292,-2.8898,.679;5.3595,-.7129,.0417;.0761,-1.2697,-.0103;-1.1365,-1.3524,-.0093;1.2091,1.2888,-.7851;.5003,.974,-1.5583;1.8342,2.0775,-1.2158;-.4655,2.9937,.2039;-.8876,3.8052,1.3501;-.3535,4.7676,1.2349;-1.9516,4.0615,1.2899;-.6226,3.377,2.3179;-.9704,3.3125,-1.1374;-.1185,3.478,-1.8137;-1.4731,2.4198,-1.5423;-1.6498,4.1643,-1.1581;.4354,1.8656,.4166;1.0774,2.0495,1.2879;-.2816,1.0923,.7855;-2.9344,-1.4962,-.0202; 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 12 12 12 12 12 12 1 1 1 1 12 12 12 1 1 12 12 1 1 1 12 1 1 1 12 1 1 79 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 78.9183361 0 0 0 0 0 0 1 1 1 1 0 0 0 1 1 0 0 1 1 1 0 1 1 1 0 1 1 3 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-26257.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 1 1 1 2 2 3 3 4 4 5 5 6 11 12 13 13 13 16 16 16 17 17 17 21 21 21 25 25 2 6 7 3 13 4 11 5 8 6 9 10 12 28 14 15 25 17 21 25 18 19 20 22 23 24 26 27 1.3967 1.397 1.0868 1.4173 1.5124 1.4072 1.4277 1.3928 1.0853 1.3968 1.0858 1.0859 1.2154 1.8037 1.0952 1.0947 1.5412 1.4664 1.4682 1.4593 1.1067 1.096 1.091 1.1003 1.1017 1.0897 1.0978 1.1172 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 2 14 14 15 17 17 21 16 16 16 18 18 19 16 16 16 22 22 23 13 13 13 16 16 26 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 13 13 13 13 13 13 16 16 16 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 6 7 7 3 13 13 4 11 11 5 8 8 6 9 9 5 10 10 14 15 25 15 25 25 21 25 25 18 19 20 19 20 20 22 23 24 23 24 24 16 26 27 26 27 27 121.1491 119.1527 119.6973 118.6549 120.6756 120.6685 119.9589 120.005 120.0347 120.3288 119.1434 120.5277 119.8868 119.7905 120.3227 120.0201 119.7774 120.2025 109.9259 109.598 111.4715 107.394 109.4597 108.8964 119.6608 119.4471 120.8848 105.124 111.4671 113.9676 105.0338 108.4454 112.1073 109.141 108.4651 113.6726 104.4356 110.6972 109.9992 119.0503 112.8266 108.7027 110.3125 100.7759 103.2553 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A46 A47 A48 A49 3 11 3 11 11 12 11 12 12 28 12 28 14 16 14 16 -1 -1 -2 -2 178.334 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.6895 181.4546 179.6329 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 6 6 7 7 2 2 7 7 1 1 13 13 1 1 1 3 3 3 2 2 11 11 3 3 8 8 4 4 9 9 2 2 2 14 14 14 15 15 15 21 21 21 25 25 25 17 17 17 25 25 25 17 17 17 21 21 21 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 2 2 2 2 6 6 6 6 3 3 3 3 13 13 13 13 13 13 4 4 4 4 5 5 5 5 6 6 6 6 25 25 25 25 25 25 25 25 25 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 3 13 3 13 5 10 5 10 4 11 4 11 14 15 25 14 15 25 5 8 5 8 6 9 6 9 1 10 1 10 16 26 27 16 26 27 16 26 27 18 19 20 18 19 20 22 23 24 22 23 24 13 26 27 13 26 27 0.4433 -179.9231 -179.9253 -0.2917 -0.1934 179.7013 -179.8229 0.0719 -0.3751 179.1813 179.9913 -0.4523 129.2115 11.3977 -109.2298 -51.1624 -168.9761 70.3963 0.0603 -179.8396 -179.4959 0.6042 0.1958 -179.8239 -179.9058 0.0745 -0.1321 179.9736 179.8877 -0.0066 -179.4044 48.9413 -64.9582 -57.5754 170.7702 56.8708 59.5577 -72.0967 174.0039 -72.8694 40.397 168.5216 108.1061 -138.6275 -10.5029 123.8951 -122.895 -0.2054 -57.0948 56.1152 178.8048 -161.5899 -28.8395 79.7832 19.3978 152.1483 -99.2291 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 1.70e-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. 0.00085 0.00102 0.00238 0.00495 0.01159 0.01605 0.01722 0.01785 0.02047 0.02183 0.02455 0.02515 0.02529 0.02682 0.02753 0.03167 0.03424 0.03871 0.04144 0.04486 0.04574 0.04811 0.04859 0.05389 0.05564 0.07835 0.08274 0.10275 0.10721 0.11215 0.11282 0.11323 0.12081 0.12493 0.12504 0.12752 0.12860 0.13041 0.14174 0.15480 0.16009 0.17920 0.18624 0.19259 0.19299 0.19434 0.20182 0.20856 0.24403 0.25490 0.27108 0.28165 0.30141 0.31033 0.32244 0.32397 0.32959 0.33197 0.33744 0.33849 0.34126 0.34441 0.34872 0.35523 0.35783 0.36003 0.36348 0.36374 0.36522 0.37336 0.37709 0.42231 0.42642 0.44785 0.46707 0.48354 0.50969 1.04561 Angle between quadratic step and forces= 79.71 degrees. 1 2 0.00042819 0.00000012 0.00000011 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2.63938 2.63998 2.05376 2.67833 2.85811 2.65914 2.69789 2.63204 2.05100 2.63965 2.05178 2.05206 2.29670 3.40848 2.06966 2.06863 2.91243 2.77118 2.77456 2.75766 2.09143 2.07121 2.06162 2.07921 2.08184 2.05922 2.07457 2.11115 2.11445 2.07961 2.08911 2.07092 2.10619 2.10606 2.09368 2.09448 2.09500 2.10013 2.07944 2.10361 2.09242 2.09074 2.10003 2.09475 2.09051 2.09793 1.91857 1.91285 1.94554 1.87438 1.91043 1.90060 2.08848 2.08474 2.10984 1.83476 1.94547 1.98911 1.83318 1.89273 1.95664 1.90487 1.89307 1.98396 1.82275 1.93203 1.91985 2.07782 1.96920 1.89722 1.92532 1.75887 1.80214 3.11251 3.15363 3.16698 3.13519 0.00774 -3.14025 -3.14029 -0.00509 -0.00338 3.13638 -3.13850 0.00125 -0.00655 3.12730 3.14144 -0.00789 2.25517 0.19893 -1.90642 -0.89295 -2.94919 1.22865 0.00105 -3.13879 -3.13280 0.01055 0.00342 -3.13852 -3.13995 0.00130 -0.00231 3.14113 3.13963 -0.00012 -3.13120 0.85419 -1.13373 -1.00488 2.98050 0.99258 1.03948 -1.25832 3.03694 -1.27181 0.70506 2.94126 1.88681 -2.41951 -0.18331 2.16238 -2.14492 -0.00358 -0.99649 0.97939 3.12073 -2.82028 -0.50334 1.39248 0.33856 2.65549 -1.73187 0.00000 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 -0.00001 0.00001 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00001 0.00001 -0.00005 0.00001 -0.00002 0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00005 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00004 -0.00005 0.00010 -0.00003 0.00002 0.00000 0.00006 -0.00004 -0.00002 -0.00007 0.00012 -0.00005 0.00007 -0.00010 0.00002 0.00009 -0.00010 0.00001 -0.00001 0.00004 -0.00004 0.00000 0.00002 -0.00006 0.00007 -0.00007 0.00003 0.00000 0.00002 0.00007 -0.00005 0.00002 0.00016 0.00006 0.00020 0.00002 0.00002 -0.00003 -0.00003 -0.00004 0.00004 -0.00018 -0.00010 -0.00061 -0.00052 -0.00055 -0.00046 -0.00037 -0.00041 0.00002 0.00004 -0.00006 -0.00003 0.00002 0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00004 -0.00004 -0.00008 -0.00021 -0.00022 -0.00006 -0.00019 -0.00020 -0.00009 -0.00021 -0.00022 -0.00080 -0.00069 -0.00060 -0.00075 -0.00065 -0.00055 0.00037 0.00035 0.00023 0.00032 0.00030 0.00019 0.00037 0.00047 0.00049 0.00041 0.00051 0.00053 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00001 0.00001 -0.00005 0.00001 -0.00002 0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00005 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00004 -0.00005 0.00010 -0.00003 0.00002 0.00000 0.00006 -0.00004 -0.00002 -0.00007 0.00012 -0.00005 0.00007 -0.00010 0.00002 0.00009 -0.00010 0.00001 -0.00001 0.00004 -0.00004 0.00000 0.00002 -0.00006 0.00007 -0.00007 0.00003 0.00000 0.00002 0.00007 -0.00005 0.00002 0.00016 0.00006 0.00020 0.00002 0.00002 -0.00003 -0.00003 -0.00004 0.00004 -0.00018 -0.00010 -0.00061 -0.00052 -0.00055 -0.00046 -0.00037 -0.00041 0.00002 0.00004 -0.00006 -0.00003 0.00002 0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00004 -0.00004 -0.00008 -0.00021 -0.00022 -0.00006 -0.00019 -0.00020 -0.00009 -0.00021 -0.00022 -0.00080 -0.00069 -0.00060 -0.00075 -0.00065 -0.00055 0.00037 0.00035 0.00023 0.00032 0.00030 0.00019 0.00037 0.00047 0.00049 0.00041 0.00051 0.00053 2.63939 2.63998 2.05376 2.67832 2.85812 2.65914 2.69788 2.63204 2.05100 2.63965 2.05178 2.05206 2.29671 3.40847 2.06967 2.06863 2.91240 2.77120 2.77457 2.75761 2.09144 2.07119 2.06163 2.07919 2.08187 2.05922 2.07456 2.11120 2.11445 2.07962 2.08910 2.07090 2.10617 2.10610 2.09369 2.09448 2.09498 2.10013 2.07944 2.10362 2.09241 2.09074 2.10003 2.09475 2.09050 2.09793 1.91853 1.91280 1.94565 1.87435 1.91045 1.90060 2.08853 2.08471 2.10982 1.83469 1.94559 1.98906 1.83326 1.89263 1.95666 1.90496 1.89297 1.98397 1.82273 1.93207 1.91981 2.07782 1.96921 1.89716 1.92538 1.75880 1.80217 3.11251 3.15365 3.16705 3.13514 0.00776 -3.14009 -3.14023 -0.00489 -0.00336 3.13640 -3.13853 0.00123 -0.00658 3.12734 3.14126 -0.00800 2.25456 0.19841 -1.90697 -0.89342 -2.94956 1.22824 0.00107 -3.13875 -3.13285 0.01051 0.00344 -3.13850 -3.13995 0.00130 -0.00234 3.14109 3.13959 -0.00016 -3.13128 0.85398 -1.13395 -1.00494 2.98032 0.99239 1.03939 -1.25854 3.03672 -1.27261 0.70437 2.94066 1.88606 -2.42015 -0.18386 2.16274 -2.14457 -0.00335 -0.99617 0.97970 3.12092 -2.81991 -0.50288 1.39297 0.33897 2.65600 -1.73134 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001511 0.000428 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.498392e-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 1 1 1 2 2 3 3 4 4 5 5 6 11 12 13 13 13 16 16 16 17 17 17 21 21 21 25 25 2 6 7 3 13 4 11 5 8 6 9 10 12 28 14 15 25 17 21 25 18 19 20 22 23 24 26 27 1.3967 1.397 1.0868 1.4173 1.5124 1.4072 1.4277 1.3928 1.0853 1.3968 1.0858 1.0859 1.2154 1.8037 1.0952 1.0947 1.5412 1.4664 1.4682 1.4593 1.1067 1.096 1.091 1.1003 1.1017 1.0897 1.0978 1.1172 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 2 2 2 14 14 15 17 17 21 16 16 16 18 18 19 16 16 16 22 22 23 13 13 13 16 16 26 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 13 13 13 13 13 13 16 16 16 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 25 6 7 7 3 13 13 4 11 11 5 8 8 6 9 9 5 10 10 14 15 25 15 25 25 21 25 25 18 19 20 19 20 20 22 23 24 23 24 24 16 26 27 26 27 27 121.1491 119.1527 119.6973 118.6549 120.6756 120.6685 119.9589 120.005 120.0347 120.3288 119.1434 120.5277 119.8868 119.7905 120.3227 120.0201 119.7774 120.2025 109.9259 109.598 111.4715 107.394 109.4597 108.8964 119.6608 119.4471 120.8848 105.124 111.4671 113.9676 105.0338 108.4454 112.1073 109.141 108.4651 113.6726 104.4356 110.6972 109.9992 119.0503 112.8266 108.7027 110.3125 100.7759 103.2553 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A46 A47 A48 3 11 3 11 12 11 12 28 12 14 16 14 -1 -1 -2 178.334 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.6895 181.4546 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 6 6 7 7 2 2 7 7 1 1 13 13 1 1 1 3 3 3 2 2 11 11 3 3 8 8 4 4 9 9 2 2 2 14 14 14 15 15 15 21 21 21 25 25 25 17 17 17 25 25 25 17 17 17 21 21 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 2 2 2 2 6 6 6 6 3 3 3 3 13 13 13 13 13 13 4 4 4 4 5 5 5 5 6 6 6 6 25 25 25 25 25 25 25 25 25 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 25 25 3 13 3 13 5 10 5 10 4 11 4 11 14 15 25 14 15 25 5 8 5 8 6 9 6 9 1 10 1 10 16 26 27 16 26 27 16 26 27 18 19 20 18 19 20 22 23 24 22 23 24 13 26 27 13 26 0.4433 -179.9231 -179.9253 -0.2917 -0.1934 179.7013 -179.8229 0.0719 -0.3751 179.1813 179.9913 -0.4523 129.2115 11.3977 -109.2298 -51.1624 -168.9761 70.3963 0.0603 -179.8396 -179.4959 0.6042 0.1958 -179.8239 -179.9058 0.0745 -0.1321 179.9736 179.8877 -0.0066 -179.4044 48.9413 -64.9582 -57.5754 170.7702 56.8708 59.5577 -72.0967 174.0039 -72.8694 40.397 168.5216 108.1061 -138.6275 -10.5029 123.8951 -122.895 -0.2054 -57.0948 56.1152 178.8048 -161.5899 -28.8395 79.7832 19.3978 152.1483 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0251608621 PCM (using non-symmetric T matrix) UFF Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.396702 0.000000 2.420346 1.417311 0.000000 2.789797 2.445558 1.407155 0.000000 2.419796 2.818365 2.428862 1.392813 0.000000 1.397017 2.433316 2.799407 2.414533 1.396841 0.000000 1.086804 2.147280 3.405682 3.876584 3.402506 2.153408 0.000000 3.875082 3.423807 2.155360 1.085341 2.157225 3.402288 4.961881 0.000000 3.405767 3.904114 3.411216 2.149756 1.085753 2.159032 4.301264 2.483564 0.000000 2.153520 3.411670 3.885294 3.400022 2.157885 1.085905 2.474733 4.302818 2.491278 0.000000 3.729163 2.463886 1.427661 2.455473 3.731675 4.227010 4.606769 2.665920 4.603141 5.312904 0.000000 4.884826 3.554169 2.642543 3.576138 4.905911 5.441712 5.695341 3.549048 5.719327 6.527537 1.215360 0.000000 2.528579 1.512449 2.546185 3.835520 4.330809 3.819639 2.720573 4.699695 5.416557 4.681430 2.903441 3.616589 0.000000 3.289084 2.148501 2.788719 4.132517 4.816811 4.479881 3.554376 4.861794 5.881725 5.386764 2.758650 3.238877 1.095216 0.000000 2.607142 2.143937 3.433782 4.584422 4.807942 3.999373 2.345695 5.540233 5.872736 4.668498 3.968368 4.695211 1.094670 1.764823 0.000000 4.831901 3.880513 4.560683 5.891186 6.547328 6.097401 4.817028 6.573550 7.604582 6.906157 4.302959 4.402764 2.586306 2.849124 2.853703 0.000000 5.877306 5.034580 5.635824 6.873390 7.503606 7.066841 5.821377 7.500439 8.513998 7.819926 5.341701 5.339559 3.909920 4.289648 4.120338 1.466446 0.000000 6.130375 5.486318 6.293332 7.507996 7.979802 7.366452 5.878340 8.231266 8.992909 8.006107 6.179329 6.294127 4.315558 4.787769 4.246004 2.054806 1.106739 0.000000 6.829054 5.877008 6.355801 7.630493 8.376203 8.022209 6.813964 8.171716 9.388386 8.820685 5.850108 5.627014 4.688665 4.863870 4.954522 2.127953 1.096037 1.747987 0.000000 5.801140 5.014894 5.486235 6.594569 7.204647 6.853800 5.840408 7.169410 8.153432 7.595592 5.244090 5.296006 4.164614 4.696854 4.495702 2.154165 1.090960 1.783008 1.814250 0.000000 5.455087 4.478923 5.195529 6.590357 7.276279 6.789718 5.359014 7.267717 8.357832 7.593514 4.833397 4.802237 2.994959 2.794443 3.065522 1.468235 2.537154 2.850527 2.723155 3.473328 0.000000 5.049099 4.262127 5.196011 6.550260 7.073257 6.427759 4.794558 7.332326 8.157452 7.142405 5.082378 5.255959 2.759183 2.591986 2.476278 2.103734 3.272322 3.318410 3.651456 4.163416 1.100268 0.000000 5.531187 4.388155 4.867301 6.272099 7.107278 6.792629 5.610316 6.841370 8.172597 7.681534 4.284682 4.085627 3.007740 2.446351 3.340961 2.096183 3.260091 3.805085 3.308475 4.067035 1.101661 1.740285 0.000000 6.499185 5.555078 6.255132 7.650755 8.347628 7.844001 6.339870 8.301529 9.427741 8.622956 5.815809 5.658353 4.071914 3.867928 4.061530 2.151260 2.645919 2.787582 2.468725 3.709099 1.089693 1.801531 1.795057 0.000000 3.523394 2.523734 3.194872 4.476624 5.101363 4.711863 3.702240 5.208347 6.151705 5.570932 3.184486 3.606579 1.541194 2.167817 2.160172 1.459290 2.526676 3.116738 3.358977 2.649291 2.546541 2.807308 2.790460 3.480190 0.000000 3.413073 2.736402 3.447638 4.516651 4.952201 4.487197 3.535124 5.285895 5.944855 5.245934 3.702038 4.261128 2.212065 3.096912 2.615716 2.108787 2.635850 3.072218 3.636344 2.390203 3.416248 3.618083 3.827803 4.229966 1.097815 0.000000 4.007938 2.803090 2.945063 4.211856 5.091262 5.007782 4.436017 4.743849 6.093274 5.969415 2.517975 2.709080 2.174296 2.473601 3.074491 1.996804 2.836510 3.703395 3.443757 2.772091 3.016784 3.531819 2.932580 3.884091 1.117174 1.736578 0.000000 6.642667 5.278063 4.446178 5.313055 6.673130 7.245225 7.389282 5.110588 7.429006 8.330988 3.018983 1.803690 5.050786 4.501646 6.077920 5.128885 5.845713 6.890034 5.794088 5.878785 5.313150 5.990794 4.448295 5.914973 4.779954 5.511639 3.793002 0.000000 0.5009262 0.3219273 0.2084622 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. 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= 236 236 236 236 236 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -516.720817529940 -516.720817530 1 5.044807307659e+02 -2.731047131968e+03 9.329428823456e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=321070490. IVT= 193275 IEndB= 193275 NGot= 5502926848 MDV= 5190820798 LenX= 5190820798 LenY= 5190764188 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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= 24976 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) 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= 5502926341 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=325062194. 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= 24976 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.80D-15 1.15D-09 XBig12= 3.05D+02 1.22D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.80D-15 1.15D-09 XBig12= 3.78D+01 2.01D+00. 84 vectors produced by pass 2 Test12= 9.80D-15 1.15D-09 XBig12= 5.35D-01 1.58D-01. 84 vectors produced by pass 3 Test12= 9.80D-15 1.15D-09 XBig12= 4.37D-03 1.56D-02. 84 vectors produced by pass 4 Test12= 9.80D-15 1.15D-09 XBig12= 5.49D-06 2.39D-04. 60 vectors produced by pass 5 Test12= 9.80D-15 1.15D-09 XBig12= 4.05D-09 1.05D-05. 10 vectors produced by pass 6 Test12= 9.80D-15 1.15D-09 XBig12= 2.79D-12 1.73D-07. 2 vectors produced by pass 7 Test12= 9.80D-15 1.15D-09 XBig12= 2.31D-15 6.49D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 492 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.917 -10.515 204.270 4.223 -13.607 105.916 354.272 -0.049 236.966 5.756 -20.922 132.093 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1831S 2022-10-19T16:57:24.000 -10.23427 -10.22618 -10.22508 -10.22112 -10.21040 -10.20692 -10.20641 -10.20473 -0.91749 -0.88882 -0.85553 -0.82246 -0.79793 -0.77591 -0.76846 -0.74136 -0.69922 -0.64168 -0.61578 -0.59825 -0.55557 -0.53324 -0.53227 -0.51120 -0.50280 -0.49356 -0.48469 -0.46256 -0.45486 -0.45134 -0.44337 -0.43730 -0.42693 -0.41868 -0.40630 -0.39130 -0.38127 -0.37313 -0.37170 -0.36473 -0.31503 -0.28192 -0.27191 -0.24828 -0.16072 -0.05500 -0.02448 -0.01855 0.01702 0.04999 0.06298 0.07881 0.08484 0.09140 0.09629 0.10761 0.11348 0.11890 0.13026 0.14260 0.14732 0.15004 0.16002 0.17155 0.18043 0.19071 0.21805 0.22729 0.23780 0.25424 0.26985 0.29901 0.31759 0.31985 0.33713 0.34946 0.44201 0.45148 0.45539 0.46102 0.46299 0.46971 0.47461 0.48387 0.49859 0.50134 0.50620 0.51146 0.52345 0.53140 0.53165 0.53374 0.54069 0.55394 0.55822 0.57322 0.58079 0.59311 0.59897 0.60297 0.61252 0.62220 0.63302 0.64679 0.66119 0.67010 0.67995 0.69504 0.70058 0.71991 0.73342 0.76885 0.77811 0.78610 0.78798 0.80194 0.81326 0.82079 0.82962 0.83251 0.84596 0.86895 0.87394 0.88104 0.88881 0.89164 0.90052 0.90838 0.91563 0.93033 0.93780 0.95695 0.97297 0.99512 1.00910 1.02294 1.04586 1.07663 1.12354 1.13932 1.14405 1.17020 1.22218 1.22827 1.24900 1.29883 1.32192 1.34047 1.35593 1.38750 1.40906 1.42242 1.42714 1.45772 1.47129 1.48326 1.52495 1.54335 1.55431 1.61329 1.65990 1.69245 1.69930 1.74171 1.76460 1.77684 1.78655 1.80215 1.82231 1.84764 1.87355 1.88564 1.88963 1.90613 1.91907 1.93112 1.97616 1.99409 2.00779 2.02706 2.05076 2.05824 2.07202 2.10191 2.11622 2.13061 2.17529 2.18946 2.20102 2.22331 2.24867 2.26246 2.27564 2.29491 2.31388 2.32232 2.35787 2.36326 2.40861 2.45119 2.49720 2.52365 2.55869 2.60060 2.62101 2.63179 2.71240 2.72441 2.73767 2.74871 2.77417 2.79964 2.85565 2.91013 3.15352 3.28681 3.49420 19.73711 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 C C C C C C H H H H C C C H H C C H H H C H H H C H H Br -0.213205 0.176549 -0.022432 -0.139161 -0.143857 -0.118672 0.155663 0.165653 0.160734 0.159602 0.408721 -0.432504 -0.375442 0.191518 0.193973 0.335778 -0.539098 0.266054 0.246284 0.229731 -0.543831 0.255456 0.259933 0.228284 -0.379920 0.240887 0.263878 -0.030575 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 13 16 17 21 25 28 C C C C C C C C C C C C C Br -0.057542 0.176549 -0.022432 0.026492 0.016877 0.040930 0.408721 -0.432504 0.010049 0.335778 0.202972 0.199842 0.124844 -0.030575 1.00000 -2.37597411e-01 5.09342754e+00 2.78373121e-01 2.90917004e+02 -1.05148000e+01 2.04269762e+02 4.22339987e+00 -1.36074813e+01 1.05916250e+02 -15.0249 -10.1404 -0.0007 -0.0005 0.0006 9.2185 29.9342 61.5012 70.7642 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.4801 61.3747 70.6473 81.9295 94.0988 102.6754 127.8373 178.2529 187.1109 210.7115 245.7742 257.1905 292.7553 378.8451 381.8153 402.2699 432.4451 480.8835 514.2200 544.7434 565.0220 610.1999 630.8135 660.3153 749.0504 776.7174 792.4449 807.6881 837.5726 879.6737 896.8450 909.8536 963.6197 1003.5330 1011.8723 1020.0558 1051.0790 1065.6833 1081.8342 1134.0529 1178.1887 1204.5871 1221.8685 1237.4196 1266.0870 1290.1375 1318.6053 1330.5168 1346.1466 1364.2978 1369.3979 1375.1982 1395.6225 1438.5167 1460.1945 1474.2279 1494.2831 1511.5303 1517.1302 1527.0121 1529.8989 1619.9408 1654.7263 2283.0965 2880.7313 2997.4208 3032.0256 3068.4673 3074.5449 3079.4692 3095.9854 3117.3043 3183.8482 3188.5199 3192.8834 3204.5270 3215.6324 3225.6212 6.2842 4.0227 2.2395 3.6058 2.4323 2.3623 1.2818 1.1340 5.1570 4.5804 6.2792 5.6444 6.0948 3.3388 4.6945 2.3094 2.1237 2.7517 3.3944 5.0039 4.1442 6.1243 7.0321 1.4100 3.8457 1.3240 2.2485 2.3923 1.8339 3.4045 1.5391 1.6311 1.3714 1.2953 2.0469 1.4136 2.8048 2.0203 1.9761 2.1738 1.4415 1.1037 2.4168 1.6934 2.4380 1.5947 2.0253 1.5540 1.5643 1.1424 1.2913 1.5460 1.3977 1.2337 1.4063 1.1073 2.2137 1.1885 1.2373 1.2194 2.2920 5.4467 5.5960 11.9563 1.0708 1.0566 1.0427 1.0639 1.0915 1.0801 1.0746 1.1050 1.1043 1.1014 1.0882 1.0889 1.0931 1.0975 0.0028 0.0089 0.0066 0.0143 0.0127 0.0147 0.0123 0.0212 0.1064 0.1198 0.2235 0.2200 0.3078 0.2823 0.4032 0.2202 0.2340 0.3749 0.5288 0.8749 0.7795 1.3435 1.6487 0.3622 1.2713 0.4706 0.8319 0.9195 0.7580 1.5522 0.7294 0.7956 0.7503 0.7686 1.2348 0.8666 1.8256 1.3519 1.3627 1.6471 1.1789 0.9436 2.1259 1.5277 2.3026 1.5639 2.0747 1.6209 1.6701 1.2528 1.4267 1.7226 1.6039 1.5042 1.7667 1.4179 2.9123 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