Gaussian 16 GINC-C201-30 UVIQOSKI ts-89-s-prw optimization ES64L-G16RevC.01 21-Jun-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 23 23 66 66 266 (5D, 7F) def2SVP 63 63 C1[X(C6H9Cl2MoNO4)] C1[X(C6H9Cl2MoNO4)] UB3PW91 def2SVP FTS #UB3PW91/Def2SVP OPT=(calcfc,TS,NOEIGEN) SCF=tight gfinput Integral(UltraFineGrid) #SCRF=(solvent=o-xylene) POP=None geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.9144999999999 AuxInfo=1/1/N:13,8,12,9,11,10,19,21,20,23;4;7;3;6;5/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1,8.3,10.2;;;;;/rA:23HHMoClO1OClC3C3C3C3C3C3HHHHHNOO3HH2/rB:;;s3;s3;s1s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s3s10;s19;s2;s21;s20s21;/rC:;;;;;;;;;;;;;;;;;;;;;;; g16.exe /opt/cesga/2020/software/Core/g16/c1/l1.exe "/mnt/lustre/scratch/nvme/SLURM/3223560/uviqoski.PJGSyDFkde/Gau-1813922.inp" -scrdir="/mnt/lustre/scratch/nvme/SLURM/3223560/uviqoski.PJGSyDFkde/" Mem=211Gb NProcShared=64 Chk=ts-89-s-prw.chk #UB3PW91/Def2SVP OPT=(calcfc,TS,NOEIGEN) SCF=tight gfinput Integral(Ul 1/5=1,10=4,11=1,18=20,26=6,29=2,38=1/1,3 2/9=110,12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,71=2,72=158,74=-6,75=-5,116=2,140=1/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=6/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,14=-2,25=1,30=1,70=2205,71=1,72=158,74=-6,75=-5,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,32=2,38=5,53=158/2 7//1,2,3,16 1/5=1,11=1,18=20,26=6/3(-5) 2/9=110/2 99/9=1/99 ts-89-s-prw optimization Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "ts-89-s-prw.chk" Charge = 0 Multiplicity = 1 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 1 2 3 3 3 3 3 8 8 8 9 9 10 10 11 11 12 12 13 19 20 21 21 6 21 4 5 6 7 19 9 13 14 10 15 11 19 12 16 13 17 18 20 23 22 23 0.9722 1.0401 2.401 1.6581 2.0036 2.3702 1.924 1.3902 1.3984 1.0922 1.4044 1.0909 1.4049 1.4112 1.391 1.0891 1.3975 1.0925 1.0926 1.3037 1.2923 0.9694 1.1415 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 4 4 5 5 5 6 6 7 1 9 9 13 8 8 10 9 9 11 10 10 12 11 11 13 8 8 12 3 3 10 19 2 2 22 3 3 3 3 3 3 3 3 3 3 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 19 19 19 20 21 21 21 5 6 7 19 6 7 19 7 19 19 3 13 14 14 10 15 15 11 19 19 12 16 16 13 17 17 12 18 18 10 20 20 23 22 23 23 98.7086 80.6879 158.4535 91.3809 126.7405 100.9085 112.1337 80.4845 121.1257 89.4348 108.9627 120.4293 119.3589 120.211 119.3513 120.245 120.4035 120.5444 120.2291 119.2265 119.3174 119.1342 121.5471 120.4327 119.4501 120.117 119.9245 120.0041 120.0713 133.0554 111.7196 115.2115 121.6916 107.6279 101.6679 108.5565 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 20 20 23 23 21 21 3 3 -1 -2 179.722 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.3609 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 4 5 7 19 4 4 5 5 6 6 7 7 13 13 14 14 9 9 14 14 8 8 15 15 9 9 19 19 9 9 11 11 10 10 16 16 11 11 17 17 3 10 19 19 2 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 19 19 20 20 21 6 6 6 6 19 19 19 19 19 19 19 19 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 19 19 19 19 12 12 12 12 13 13 13 13 20 20 21 21 22 1 1 1 1 10 20 10 20 10 20 10 20 10 15 10 15 12 18 12 18 11 19 11 19 12 16 12 16 3 20 3 20 13 17 13 17 8 18 8 18 23 23 2 22 23 -15.2847 78.6755 175.24 -101.2427 97.1149 -84.3235 -2.8653 175.6963 177.0639 -4.3744 -104.4195 74.1422 0.1779 -179.6301 179.8609 0.0529 -0.073 179.8943 -179.7533 0.214 -0.2343 179.7823 179.5734 -0.4099 0.184 179.7834 -179.8325 -0.233 -10.6501 170.8269 169.3663 -9.1567 -0.077 179.7548 -179.6665 0.1653 0.0219 -179.9454 -179.8088 0.2239 -10.5853 168.253 13.3671 125.9642 109.2997 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 284 A 266 A 477 284 1298.2201716935 23 1.00e+00 60 F Berny optimization. saddle point Step number 8 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01866 0.00371 0.00479 0.00718 0.00991 0.01661 0.01757 0.01883 0.01962 0.02222 0.02324 0.02456 0.02529 0.02763 0.02892 0.02919 0.03365 0.04645 0.05227 0.06811 0.07466 0.07608 0.08339 0.09022 0.09305 0.10184 0.10642 0.11030 0.11088 0.11489 0.12086 0.12249 0.12686 0.12999 0.15591 0.17945 0.18704 0.18774 0.19196 0.20970 0.21694 0.22683 0.22992 0.30286 0.33033 0.36224 0.36302 0.36461 0.36513 0.37345 0.39697 0.41880 0.44214 0.45720 0.47162 0.48184 0.49251 0.51059 0.52105 0.52730 0.53856 0.57890 2.97269 5.503996738e-11 0.00000000e+00 Linear search 1 2 0.00024560 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 1.83738 1.96839 4.53257 3.12907 3.77339 4.47638 3.73763 2.62661 2.64310 2.06413 2.65670 2.06250 2.65779 2.65252 2.62767 2.05844 2.64246 2.06473 2.06459 2.45352 2.46663 1.83243 2.14230 1.74061 1.41971 2.75308 1.55933 2.17356 1.77340 1.99058 1.42072 2.11904 1.53128 1.90268 2.10169 2.08343 2.09807 2.08481 2.09794 2.10043 2.10145 2.09168 2.09005 2.08287 2.07882 2.12149 2.10309 2.08470 2.09539 2.09247 2.09478 2.09594 2.31495 1.94141 2.02679 2.12367 1.87988 1.79043 1.89342 3.13372 3.08241 -0.30383 1.36988 3.08415 -1.76786 1.68080 -1.47029 -0.07094 3.06115 3.06718 -0.08392 -1.84602 1.28606 0.00199 -3.14112 3.14149 -0.00162 -0.00155 3.14095 -3.14103 0.00147 -0.00136 3.13799 -3.14143 -0.00208 0.00028 3.13732 -3.13907 -0.00203 -0.07913 3.07233 3.06024 -0.07149 0.00018 3.13915 -3.13675 0.00222 0.00045 3.14113 -3.13851 0.00218 -0.14654 2.98727 0.18738 2.16084 1.92613 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 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -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 0.00001 -0.00003 -0.00001 -0.00006 -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 0.00008 0.00000 -0.00005 -0.00002 -0.00001 -0.00005 -0.00000 -0.00012 0.00006 0.00009 -0.00001 0.00003 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00003 -0.00004 0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00009 -0.00006 -0.00008 -0.00000 -0.00004 0.00025 0.00019 0.00027 0.00020 0.00023 0.00016 0.00020 0.00014 0.00002 -0.00000 0.00004 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00004 -0.00008 -0.00001 -0.00006 0.00002 0.00002 0.00007 0.00007 0.00017 0.00023 0.00012 0.00019 0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00003 -0.00002 -0.00002 0.00000 -0.00005 -0.00012 -0.00012 -0.00003 0.00000 0.00001 -0.00003 -0.00001 -0.00006 -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 0.00008 0.00000 -0.00005 -0.00002 -0.00001 -0.00005 -0.00000 -0.00012 0.00006 0.00009 -0.00001 0.00003 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00003 -0.00004 0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00009 -0.00006 -0.00008 -0.00000 -0.00004 0.00025 0.00019 0.00027 0.00020 0.00023 0.00016 0.00020 0.00014 0.00002 -0.00000 0.00004 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00004 -0.00008 -0.00001 -0.00006 0.00002 0.00002 0.00007 0.00007 0.00017 0.00023 0.00012 0.00019 0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00003 -0.00002 -0.00002 0.00000 -0.00005 -0.00012 -0.00012 -0.00003 1.83738 1.96840 4.53254 3.12906 3.77333 4.47637 3.73764 2.62661 2.64310 2.06413 2.65670 2.06251 2.65779 2.65252 2.62767 2.05844 2.64246 2.06473 2.06459 2.45352 2.46670 1.83243 2.14225 1.74059 1.41969 2.75302 1.55932 2.17344 1.77346 1.99068 1.42071 2.11906 1.53126 1.90269 2.10168 2.08343 2.09807 2.08482 2.09795 2.10042 2.10144 2.09168 2.09006 2.08287 2.07882 2.12149 2.10309 2.08470 2.09539 2.09247 2.09478 2.09594 2.31498 1.94137 2.02680 2.12371 1.87988 1.79041 1.89342 3.13372 3.08250 -0.30389 1.36980 3.08414 -1.76789 1.68106 -1.47011 -0.07067 3.06136 3.06741 -0.08375 -1.84582 1.28620 0.00201 -3.14113 3.14153 -0.00161 -0.00153 3.14097 -3.14104 0.00146 -0.00139 3.13791 -3.14144 -0.00214 0.00030 3.13734 -3.13900 -0.00197 -0.07896 3.07256 3.06035 -0.07130 0.00019 3.13915 -3.13674 0.00223 0.00042 3.14111 -3.13853 0.00216 -0.14654 2.98722 0.18726 2.16072 1.92610 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.000824 0.000246 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.819044e-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 1 2 3 3 3 3 3 8 8 8 9 9 10 10 11 11 12 12 13 19 20 21 21 6 21 4 5 6 7 19 9 13 14 10 15 11 19 12 16 13 17 18 20 23 22 23 0.9723 1.0416 2.3985 1.6558 1.9968 2.3688 1.9779 1.3899 1.3987 1.0923 1.4059 1.0914 1.4064 1.4037 1.3905 1.0893 1.3983 1.0926 1.0925 1.2983 1.3053 0.9697 1.1337 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 4 5 5 5 6 6 7 1 9 9 13 8 8 10 9 9 11 10 10 12 11 11 13 8 8 12 3 3 10 19 2 2 22 3 3 3 3 3 3 3 3 3 3 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 19 19 19 20 21 21 21 5 6 7 19 6 7 19 7 19 19 3 13 14 14 10 15 15 11 19 19 12 16 16 13 17 17 12 18 18 10 20 20 23 22 23 23 99.7294 81.3433 157.7398 89.343 124.5357 101.6081 114.0521 81.4014 121.4119 87.7358 109.0154 120.4178 119.3715 120.2106 119.4509 120.2034 120.3457 120.404 119.8446 119.7513 119.3395 119.1074 121.5526 120.4981 119.4447 120.057 119.8898 120.0219 120.0883 132.6369 111.2346 116.1265 121.6774 107.7093 102.5843 108.485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 20 23 21 3 -1 179.5488 -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 4 5 7 19 4 4 5 5 6 6 7 7 13 13 14 14 9 9 14 14 8 8 15 15 9 9 19 19 9 9 11 11 10 10 16 16 11 11 17 17 3 10 19 19 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 19 19 20 20 6 6 6 6 19 19 19 19 19 19 19 19 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 19 19 19 19 12 12 12 12 13 13 13 13 20 20 21 21 1 1 1 1 10 20 10 20 10 20 10 20 10 15 10 15 12 18 12 18 11 19 11 19 12 16 12 16 3 20 3 20 13 17 13 17 8 18 8 18 23 23 2 22 -17.4083 78.4884 176.7085 -101.2908 96.3029 -84.2416 -4.0643 175.3911 175.7366 -4.808 -105.7694 73.6861 0.114 -179.9731 179.9942 -0.0929 -0.0887 179.9633 -179.9679 0.0841 -0.0778 179.7938 -179.9905 -0.119 0.016 179.7553 -179.8557 -0.1164 -4.5338 176.0316 175.3386 -4.096 0.0101 179.8601 -179.7226 0.1274 0.0258 179.9738 -179.8233 0.1247 -8.3961 171.1577 10.7362 123.8072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.000000 2.070226 0.000000 2.495047 2.747684 0.000000 2.446463 3.590834 2.401021 0.000000 3.618824 4.324246 1.658083 3.117642 0.000000 0.972152 1.520351 2.003574 2.867468 3.276895 0.000000 3.782747 2.962828 2.370243 4.687172 3.139228 2.839403 0.000000 7.135684 7.011648 4.832234 5.521621 4.487621 6.783996 5.811028 0.000000 5.755129 5.681349 3.445715 4.273545 3.245373 5.395845 4.603444 1.390153 0.000000 5.219139 4.731018 3.066049 4.014081 3.548803 4.788366 4.012589 2.412190 1.404370 0.000000 6.265255 5.432442 4.301232 5.124012 4.932601 5.810408 4.870284 2.799752 2.439540 1.404894 0.000000 7.550572 6.813899 5.471179 6.198469 5.816870 7.116352 6.024041 2.420450 2.799714 2.412966 1.391012 0.000000 7.932271 7.504091 5.693702 6.371891 5.639958 7.539587 6.431835 1.398444 2.420207 2.786863 2.420183 1.397514 0.000000 7.726998 7.815166 5.430583 6.030572 4.770217 7.419698 6.477297 1.092243 2.148113 3.401227 3.891989 3.411970 2.164674 0.000000 5.294856 5.567271 3.012452 3.823846 2.387281 4.995942 4.423809 2.156451 1.090888 2.170933 3.428869 3.890591 3.409719 2.475154 0.000000 6.215898 5.083352 4.541324 5.350299 5.473452 5.738044 4.878551 3.888625 3.418400 2.156328 1.089109 2.169407 3.416457 4.980844 4.317761 0.000000 8.402493 7.497777 6.421823 7.110392 6.868975 7.956547 6.813910 3.411761 3.892246 3.402969 2.150103 1.092535 2.163079 4.316357 4.983126 2.498104 0.000000 9.008072 8.593755 6.758566 7.378059 6.601196 8.624327 7.450724 2.162739 3.408340 3.879431 3.408908 2.162619 1.092568 2.494401 4.309398 4.320634 2.493178 0.000000 3.889886 3.333405 1.924008 3.112774 2.975728 3.420736 3.038071 3.705249 2.441178 1.411211 2.429261 3.698106 4.198037 4.585955 2.681448 2.639102 4.576635 5.290603 0.000000 3.948057 2.827073 2.694073 3.567395 4.089492 3.480588 3.345853 4.701395 3.582964 2.293167 2.659851 4.048534 4.891930 5.675641 3.960532 2.312089 4.694568 5.957517 1.303726 0.000000 3.012269 1.040068 3.321068 4.110708 4.960281 2.521381 3.330183 6.995741 5.748918 4.610811 5.050992 6.439862 7.295809 7.894784 5.830812 4.518281 7.001715 8.366818 3.310131 2.432703 0.000000 3.215062 1.622415 3.946436 4.195699 5.598693 3.002016 4.274441 7.494121 6.272601 5.111404 5.466030 6.839350 7.743407 8.405735 6.377262 4.865512 7.344912 8.801506 3.856734 2.870366 0.969436 0.000000 3.281218 1.692658 2.793029 3.695631 4.408718 2.761443 3.084937 5.903898 4.699872 3.502001 3.917783 5.308183 6.161603 6.834739 4.893684 3.438616 5.900531 7.230665 2.267126 1.292276 1.141544 1.716767 0.000000 C6H9Cl2MoNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.9144999999999 AuxInfo=1/1/N:13,8,12,9,11,10,19,21,20,23;4;7;3;6;5/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1,8.3,10.2;;;;;/rA:23HHMoClO1OClC3C3C3C3C3C3HHHHHNOO3HH2/rB:;;s3;s3;s1s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s3s10;s19;s2;s21;s20s21;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.6578522 0.2945556 0.2770911 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.9144999999999 AuxInfo=1/1/N:13,8,12,9,11,10,19,21,20,23;4;7;3;6;5/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1,8.3,10.2;;;;;/rA:23HHMoClO1OClC3C3C3C3C3C3HHHHHNOO3HH2/rB:;;s3;s3;s1s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s3s10;s19;s2;s21;s20s21;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.058637 0.000000 2.489516 2.729460 0.000000 2.473951 3.538348 2.398530 0.000000 3.575283 4.293509 1.655833 3.136412 0.000000 0.972298 1.518532 1.996790 2.880694 3.236947 0.000000 3.803820 2.971092 2.368796 4.677663 3.151421 2.860768 0.000000 7.147251 7.004710 4.840149 5.508014 4.542772 6.789493 5.758868 0.000000 5.771700 5.666100 3.452655 4.280731 3.304162 5.400177 4.533386 1.389944 0.000000 5.247691 4.740180 3.105349 3.972257 3.636335 4.820346 4.004334 2.414529 1.405866 0.000000 6.299872 5.475007 4.358007 5.036069 5.033395 5.865206 4.927028 2.801063 2.440473 1.406442 0.000000 7.576775 6.852446 5.517392 6.108431 5.910885 7.162089 6.071641 2.420924 2.799266 2.414138 1.390504 0.000000 7.949673 7.521434 5.721030 6.314482 5.715818 7.565118 6.432598 1.398668 2.420080 2.789383 2.421241 1.398329 0.000000 7.731253 7.794774 5.422667 6.043504 4.801427 7.409834 6.393985 1.092292 2.148101 3.403465 3.893355 3.412648 2.164913 0.000000 5.305895 5.526899 2.989768 3.893745 2.407072 4.976597 4.292688 2.156272 1.091430 2.172117 3.430394 3.890695 3.409901 2.474764 0.000000 6.259828 5.150524 4.613256 5.239854 5.582492 5.813018 4.981194 3.890119 3.419780 2.157569 1.089281 2.169149 3.417590 4.982390 4.319853 0.000000 8.431472 7.551707 6.475704 6.999979 6.969354 8.012964 6.891264 3.411963 3.891870 3.404251 2.149649 1.092607 2.163232 4.316693 4.983300 2.497721 0.000000 9.022451 8.612236 6.783249 7.317855 6.672765 8.647905 7.452755 2.163102 3.408310 3.881917 3.409708 2.163505 1.092534 2.494918 4.309605 4.321408 2.493300 0.000000 3.935370 3.345544 1.977870 3.091297 3.053414 3.466393 3.025386 3.696777 2.431209 1.403654 2.430560 3.696088 4.193034 4.576253 2.670065 2.646362 4.576996 5.285568 0.000000 3.994791 2.846138 2.730905 3.534641 4.141482 3.525668 3.316859 4.707526 3.582962 2.293683 2.675246 4.064982 4.905124 5.679969 3.954480 2.332536 4.714945 5.972082 1.298347 0.000000 3.002186 1.041625 3.308781 4.033738 4.945423 2.523552 3.332024 6.992842 5.733843 4.614831 5.092195 6.481565 7.317916 7.880726 5.792032 4.584125 7.060596 8.392131 3.308830 2.437944 0.000000 3.199842 1.624730 3.927262 4.098344 5.572270 3.002011 4.275564 7.487896 6.257806 5.103830 5.481511 6.857724 7.752012 8.394260 6.350073 4.893736 7.374376 8.813144 3.847716 2.876125 0.969679 0.000000 3.297715 1.698444 2.805654 3.636657 4.427699 2.784521 3.073255 5.914735 4.699637 3.515468 3.962306 5.352459 6.191687 6.837673 4.874683 3.502045 5.956704 7.263227 2.273626 1.305282 1.133657 1.709540 0.000000 C6H9Cl2MoNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.9144999999999 AuxInfo=1/1/N:13,8,12,9,11,10,19,21,20,23;4;7;3;6;5/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1,8.3,10.2;;;;;/rA:23HHMoClO1OClC3C3C3C3C3C3HHHHHNOO3HH2/rB:;;s3;s3;s1s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s3s10;s19;s2;s21;s20s21;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.6590356 0.2912079 0.2777355 0.2038 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=1332405014. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 3.67D-14 1.39D-09 XBig12= 5.27D-01 2.31D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.67D-14 1.39D-09 XBig12= 1.45D-01 1.08D-01. 66 vectors produced by pass 2 Test12= 3.67D-14 1.39D-09 XBig12= 7.09D-03 1.56D-02. 66 vectors produced by pass 3 Test12= 3.67D-14 1.39D-09 XBig12= 1.21D-04 1.47D-03. 66 vectors produced by pass 4 Test12= 3.67D-14 1.39D-09 XBig12= 1.27D-06 1.37D-04. 66 vectors produced by pass 5 Test12= 3.67D-14 1.39D-09 XBig12= 8.11D-09 1.16D-05. 60 vectors produced by pass 6 Test12= 3.67D-14 1.39D-09 XBig12= 4.95D-11 9.07D-07. 33 vectors produced by pass 7 Test12= 3.67D-14 1.39D-09 XBig12= 2.43D-13 5.09D-08. 3 vectors produced by pass 8 Test12= 3.67D-14 1.39D-09 XBig12= 1.13D-15 2.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.22D-15 Solved reduced A of dimension 492 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 1 1 42 17 8 8 17 6 6 6 6 6 6 1 1 1 1 1 7 8 8 1 1 -0.000009887 0.000033262 -0.000009168 0.000070070 -0.000103600 0.000063041 0.008314003 -0.004908440 0.003812132 -0.000788946 0.000251249 -0.000139751 0.000264982 -0.000002855 0.000156447 0.000022130 0.000006617 -0.000136216 -0.000837529 0.000098377 -0.000169480 -0.000147558 0.000036161 -0.000064279 0.000143055 -0.000043563 0.000078201 0.000559467 -0.000054600 -0.000105113 -0.000272723 0.000084575 -0.000021221 0.000176393 0.000083241 -0.000065246 -0.000138548 -0.000171800 0.000092700 -0.000007698 0.000000985 0.000006334 -0.000015483 0.000014604 0.000050306 -0.000044812 0.000015428 -0.000003600 -0.000000634 0.000019273 -0.000000281 -0.000000280 0.000014524 0.000015265 -0.007888711 0.004711993 -0.003735403 0.000391285 -0.000209724 0.000308917 -0.000209814 -0.000017900 0.000030131 0.000007346 0.000008855 -0.000022178 0.000413891 0.000133336 -0.000141539 0.008314003 0.001739704 0.4034 0.4221 0.4278 0.4305 0.4280 0.4269 14 -1577.47920164 0.4273 PT12533.400S 2023-06-21T14:23:38.000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 -1577.4792016 0.427294 0. 0.024508 2.177E-9 1.021E-5 C01 [X(C6H9Cl2Mo1N1O4)] -0.8198164 0.870146 -1.721203 0.000000362 -0.000015833 0.000018167 0.000006031 -0.000012770 0.000013247 -0.000008459 -0.000006367 0.000014640 0.000000991 -0.000009402 0.000016891 -0.000009238 -0.000004258 0.000005415 -0.000008549 -0.000012836 0.000017366 -0.000004583 -0.000002754 0.000004351 -0.000008402 0.000012545 -0.000007929 -0.000009084 0.000007641 -0.000003861 -0.000001663 0.000003573 -0.000004196 0.000005094 0.000005807 -0.000009857 0.000003576 0.000010874 -0.000014840 -0.000003064 0.000014729 -0.000013979 -0.000013799 0.000015174 -0.000007179 -0.000011706 0.000005257 0.000000689 0.000010236 0.000003068 -0.000010528 0.000007944 0.000012680 -0.000019566 -0.000004105 0.000018746 -0.000017790 0.000005610 -0.000003148 -0.000000055 0.000005679 -0.000001352 0.000001497 0.000012970 -0.000012310 0.000005851 0.000015140 -0.000016759 0.000008541 0.000009019 -0.000012307 0.000003124 316.9144999999999 AuxInfo=1/1/N:13,8,12,9,11,10,19,21,20,23;4;7;3;6;5/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1,8.3,10.2;;;;;/rA:23HHMoClO1OClC3C3C3C3C3C3HHHHHNOO3HH2/rB:;;s3;s3;s1s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s3s10;s19;s2;s21;s20s21;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-C201-30 UVIQOSKI ts-89-s-prw wfn stability ES64L-G16RevC.01 21-Jun-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 63 C1[X(C6H9Cl2MoNO4)] UB3PW91 def2SVP Freq #UB3PW91/Def2SVP Freq=NoRaman SCF=tight gfinput Integral(UltraFineGrid) #SCRF=(solvent=o-xylene) geom=check guess=read POP=None 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.9144999999999 AuxInfo=1/1/N:13,8,12,9,11,10,19,21,20,23;4;7;3;6;5/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1,8.3,10.2;;;;;/rA:23HHMoClO1OClC3C3C3C3C3C3HHHHHNOO3HH2/rB:;;s3;s3;s1s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s3s10;s19;s2;s21;s20s21;/rC:;;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=ts-89-s-prw.chk #UB3PW91/Def2SVP Freq=NoRaman SCF=tight gfinput Integral(UltraFineGrid 1/10=4,29=2,30=1,38=1/1,3 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,71=2,72=158,74=-6,75=-5,116=2,140=1/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 ts-89-s-prw wfn stability Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "ts-89-s-prw.chk" Charge = 0 Multiplicity = 1 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 1 2 3 3 3 3 3 8 8 8 9 9 10 10 11 11 12 12 13 19 20 21 21 6 21 4 5 6 7 19 9 13 14 10 15 11 19 12 16 13 17 18 20 23 22 23 0.9723 1.0416 2.3985 1.6558 1.9968 2.3688 1.9779 1.3899 1.3987 1.0923 1.4059 1.0914 1.4064 1.4037 1.3905 1.0893 1.3983 1.0926 1.0925 1.2983 1.3053 0.9697 1.1337 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 4 4 5 5 5 6 6 7 1 9 9 13 8 8 10 9 9 11 10 10 12 11 11 13 8 8 12 3 3 10 19 2 2 22 3 3 3 3 3 3 3 3 3 3 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 19 19 19 20 21 21 21 5 6 7 19 6 7 19 7 19 19 3 13 14 14 10 15 15 11 19 19 12 16 16 13 17 17 12 18 18 10 20 20 23 22 23 23 99.7294 81.3433 157.7398 89.343 124.5357 101.6081 114.0521 81.4014 121.4119 87.7358 109.0154 120.4178 119.3715 120.2106 119.4509 120.2034 120.3457 120.404 119.8446 119.7513 119.3395 119.1074 121.5526 120.4981 119.4447 120.057 119.8898 120.0219 120.0883 132.6369 111.2346 116.1265 121.6774 107.7093 102.5843 108.485 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 20 20 23 23 21 21 3 3 -1 -2 179.5488 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 176.6089 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 4 5 7 19 4 4 5 5 6 6 7 7 13 13 14 14 9 9 14 14 8 8 15 15 9 9 19 19 9 9 11 11 10 10 16 16 11 11 17 17 3 10 19 19 2 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 19 19 20 20 21 6 6 6 6 19 19 19 19 19 19 19 19 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 19 19 19 19 12 12 12 12 13 13 13 13 20 20 21 21 22 1 1 1 1 10 20 10 20 10 20 10 20 10 15 10 15 12 18 12 18 11 19 11 19 12 16 12 16 3 20 3 20 13 17 13 17 8 18 8 18 23 23 2 22 23 -17.4083 78.4884 176.7085 -101.2908 96.3029 -84.2416 -4.0643 175.3911 175.7366 -4.808 -105.7694 73.6861 0.114 -179.9731 179.9942 -0.0929 -0.0887 179.9633 -179.9679 0.0841 -0.0778 179.7938 -179.9905 -0.119 0.016 179.7553 -179.8557 -0.1164 -4.5338 176.0316 175.3386 -4.096 0.0101 179.8601 -179.7226 0.1274 0.0258 179.9738 -179.8233 0.1247 -8.3961 171.1577 10.7362 123.8072 110.3593 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.01909 0.00334 0.00363 0.00651 0.00918 0.01651 0.01761 0.01788 0.01889 0.02189 0.02320 0.02460 0.02520 0.02761 0.02874 0.02908 0.03152 0.04556 0.04734 0.06294 0.07234 0.07502 0.08386 0.08564 0.09011 0.09654 0.10630 0.10944 0.11033 0.11469 0.12075 0.12180 0.12309 0.13039 0.15298 0.17893 0.18579 0.18821 0.19211 0.19896 0.20876 0.22176 0.22748 0.30006 0.32870 0.35916 0.36273 0.36353 0.36486 0.37218 0.38827 0.39990 0.43496 0.44349 0.45136 0.47514 0.48093 0.50912 0.52186 0.52588 0.54833 0.58661 2.90495 Angle between quadratic step and forces= 65.66 degrees. 1 2 0.00023113 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 1.83738 1.96839 4.53257 3.12907 3.77339 4.47638 3.73763 2.62661 2.64310 2.06413 2.65670 2.06250 2.65779 2.65252 2.62767 2.05844 2.64246 2.06473 2.06459 2.45352 2.46663 1.83243 2.14230 1.74061 1.41971 2.75308 1.55933 2.17356 1.77340 1.99058 1.42072 2.11904 1.53128 1.90268 2.10169 2.08343 2.09807 2.08481 2.09794 2.10043 2.10145 2.09168 2.09005 2.08287 2.07882 2.12149 2.10309 2.08470 2.09539 2.09247 2.09478 2.09594 2.31495 1.94141 2.02679 2.12367 1.87988 1.79043 1.89342 3.13372 3.08241 -0.30383 1.36988 3.08415 -1.76786 1.68080 -1.47029 -0.07094 3.06115 3.06718 -0.08392 -1.84602 1.28606 0.00199 -3.14112 3.14149 -0.00162 -0.00155 3.14095 -3.14103 0.00147 -0.00136 3.13799 -3.14143 -0.00208 0.00028 3.13732 -3.13907 -0.00203 -0.07913 3.07233 3.06024 -0.07149 0.00018 3.13915 -3.13675 0.00222 0.00045 3.14113 -3.13851 0.00218 -0.14654 2.98727 0.18738 2.16084 1.92613 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 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -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 -0.00003 -0.00001 -0.00007 -0.00000 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00005 0.00001 -0.00012 0.00007 0.00012 -0.00002 -0.00000 -0.00003 0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00003 -0.00003 -0.00001 0.00005 -0.00003 -0.00004 -0.00000 0.00003 0.00012 -0.00012 -0.00016 -0.00009 -0.00013 0.00030 0.00014 0.00032 0.00016 0.00029 0.00013 0.00025 0.00009 0.00002 -0.00000 0.00004 0.00001 0.00001 0.00002 -0.00000 -0.00000 -0.00004 -0.00009 -0.00002 -0.00007 0.00003 0.00002 0.00008 0.00007 0.00004 0.00021 -0.00001 0.00016 0.00001 -0.00000 0.00002 0.00001 -0.00003 -0.00003 -0.00002 -0.00002 0.00014 0.00001 -0.00029 -0.00031 -0.00006 0.00000 0.00000 -0.00003 -0.00001 -0.00007 -0.00000 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00005 0.00001 -0.00012 0.00007 0.00012 -0.00002 -0.00000 -0.00003 0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00003 -0.00003 -0.00001 0.00005 -0.00003 -0.00004 -0.00000 0.00003 0.00012 -0.00012 -0.00016 -0.00009 -0.00013 0.00030 0.00014 0.00032 0.00016 0.00029 0.00013 0.00025 0.00009 0.00002 -0.00000 0.00004 0.00001 0.00001 0.00002 -0.00000 -0.00000 -0.00004 -0.00009 -0.00002 -0.00007 0.00003 0.00002 0.00008 0.00007 0.00004 0.00021 -0.00001 0.00016 0.00001 -0.00000 0.00002 0.00001 -0.00003 -0.00003 -0.00002 -0.00002 0.00014 0.00001 -0.00029 -0.00031 -0.00006 1.83738 1.96839 4.53254 3.12906 3.77332 4.47637 3.73765 2.62661 2.64310 2.06413 2.65670 2.06251 2.65779 2.65252 2.62767 2.05844 2.64246 2.06473 2.06459 2.45352 2.46664 1.83243 2.14229 1.74058 1.41970 2.75303 1.55934 2.17344 1.77346 1.99070 1.42070 2.11903 1.53125 1.90270 2.10169 2.08343 2.09807 2.08481 2.09794 2.10043 2.10145 2.09168 2.09006 2.08287 2.07882 2.12149 2.10309 2.08470 2.09539 2.09247 2.09478 2.09594 2.31498 1.94138 2.02678 2.12372 1.87986 1.79039 1.89342 3.13375 3.08252 -0.30396 1.36972 3.08406 -1.76799 1.68110 -1.47016 -0.07062 3.06131 3.06747 -0.08378 -1.84577 1.28616 0.00201 -3.14113 3.14153 -0.00161 -0.00153 3.14097 -3.14104 0.00147 -0.00140 3.13790 -3.14144 -0.00214 0.00031 3.13734 -3.13900 -0.00196 -0.07909 3.07254 3.06023 -0.07133 0.00018 3.13915 -3.13673 0.00223 0.00042 3.14110 -3.13853 0.00216 -0.14640 2.98728 0.18709 2.16053 1.92607 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.000723 0.000231 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.949095e-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 1 2 3 3 3 3 3 8 8 8 9 9 10 10 11 11 12 12 13 19 20 21 21 6 21 4 5 6 7 19 9 13 14 10 15 11 19 12 16 13 17 18 20 23 22 23 0.9723 1.0416 2.3985 1.6558 1.9968 2.3688 1.9779 1.3899 1.3987 1.0923 1.4059 1.0914 1.4064 1.4037 1.3905 1.0893 1.3983 1.0926 1.0925 1.2983 1.3053 0.9697 1.1337 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 4 5 5 5 6 6 7 1 9 9 13 8 8 10 9 9 11 10 10 12 11 11 13 8 8 12 3 3 10 19 2 2 22 3 3 3 3 3 3 3 3 3 3 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 19 19 19 20 21 21 21 5 6 7 19 6 7 19 7 19 19 3 13 14 14 10 15 15 11 19 19 12 16 16 13 17 17 12 18 18 10 20 20 23 22 23 23 99.7294 81.3433 157.7398 89.343 124.5357 101.6081 114.0521 81.4014 121.4119 87.7358 109.0154 120.4178 119.3715 120.2106 119.4509 120.2034 120.3457 120.404 119.8446 119.7513 119.3395 119.1074 121.5526 120.4981 119.4447 120.057 119.8898 120.0219 120.0883 132.6369 111.2346 116.1265 121.6774 107.7093 102.5843 108.485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 20 23 21 3 -1 179.5488 -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 4 5 7 19 4 4 5 5 6 6 7 7 13 13 14 14 9 9 14 14 8 8 15 15 9 9 19 19 9 9 11 11 10 10 16 16 11 11 17 17 3 10 19 19 3 3 3 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 19 19 20 20 6 6 6 6 19 19 19 19 19 19 19 19 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 19 19 19 19 12 12 12 12 13 13 13 13 20 20 21 21 1 1 1 1 10 20 10 20 10 20 10 20 10 15 10 15 12 18 12 18 11 19 11 19 12 16 12 16 3 20 3 20 13 17 13 17 8 18 8 18 23 23 2 22 -17.4083 78.4884 176.7085 -101.2908 96.3029 -84.2416 -4.0643 175.3911 175.7366 -4.808 -105.7694 73.6861 0.114 -179.9731 179.9942 -0.0929 -0.0887 179.9633 -179.9679 0.0841 -0.0778 179.7938 -179.9905 -0.119 0.016 179.7553 -179.8557 -0.1164 -4.5338 176.0316 175.3386 -4.096 0.0101 179.8601 -179.7226 0.1274 0.0258 179.9738 -179.8233 0.1247 -8.3961 171.1577 10.7362 123.8072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 284 A 266 A 266 477 284 66 66 1296.8414028197 23 23 23 1.00e+00 60 F 0.000000 2.058637 0.000000 2.489516 2.729460 0.000000 2.473951 3.538348 2.398530 0.000000 3.575283 4.293509 1.655833 3.136412 0.000000 0.972298 1.518532 1.996790 2.880694 3.236947 0.000000 3.803820 2.971092 2.368796 4.677663 3.151421 2.860768 0.000000 7.147251 7.004710 4.840149 5.508014 4.542772 6.789493 5.758868 0.000000 5.771700 5.666100 3.452655 4.280731 3.304162 5.400177 4.533386 1.389944 0.000000 5.247691 4.740180 3.105349 3.972257 3.636335 4.820346 4.004334 2.414529 1.405866 0.000000 6.299872 5.475007 4.358007 5.036069 5.033395 5.865206 4.927028 2.801063 2.440473 1.406442 0.000000 7.576775 6.852446 5.517392 6.108431 5.910885 7.162089 6.071641 2.420924 2.799266 2.414138 1.390504 0.000000 7.949673 7.521434 5.721030 6.314482 5.715818 7.565118 6.432598 1.398668 2.420080 2.789383 2.421241 1.398329 0.000000 7.731253 7.794774 5.422667 6.043504 4.801427 7.409834 6.393985 1.092292 2.148101 3.403465 3.893355 3.412648 2.164913 0.000000 5.305895 5.526899 2.989768 3.893745 2.407072 4.976597 4.292688 2.156272 1.091430 2.172117 3.430394 3.890695 3.409901 2.474764 0.000000 6.259828 5.150524 4.613256 5.239854 5.582492 5.813018 4.981194 3.890119 3.419780 2.157569 1.089281 2.169149 3.417590 4.982390 4.319853 0.000000 8.431472 7.551707 6.475704 6.999979 6.969354 8.012964 6.891264 3.411963 3.891870 3.404251 2.149649 1.092607 2.163232 4.316693 4.983300 2.497721 0.000000 9.022451 8.612236 6.783249 7.317855 6.672765 8.647905 7.452755 2.163102 3.408310 3.881917 3.409708 2.163505 1.092534 2.494918 4.309605 4.321408 2.493300 0.000000 3.935370 3.345544 1.977870 3.091297 3.053414 3.466393 3.025386 3.696777 2.431209 1.403654 2.430560 3.696088 4.193034 4.576253 2.670065 2.646362 4.576996 5.285568 0.000000 3.994791 2.846138 2.730905 3.534641 4.141482 3.525668 3.316859 4.707526 3.582962 2.293683 2.675246 4.064982 4.905124 5.679969 3.954480 2.332536 4.714945 5.972082 1.298347 0.000000 3.002186 1.041625 3.308781 4.033738 4.945423 2.523552 3.332024 6.992842 5.733843 4.614831 5.092195 6.481565 7.317916 7.880726 5.792032 4.584125 7.060596 8.392131 3.308830 2.437944 0.000000 3.199842 1.624730 3.927262 4.098344 5.572270 3.002011 4.275564 7.487896 6.257806 5.103830 5.481511 6.857724 7.752012 8.394260 6.350073 4.893736 7.374376 8.813144 3.847716 2.876125 0.969679 0.000000 3.297715 1.698444 2.805654 3.636657 4.427699 2.784521 3.073255 5.914735 4.699637 3.515468 3.962306 5.352459 6.191687 6.837673 4.874683 3.502045 5.956704 7.263227 2.273626 1.305282 1.133657 1.709540 0.000000 C6H9Cl2MoNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.9144999999999 AuxInfo=1/1/N:13,8,12,9,11,10,19,21,20,23;4;7;3;6;5/E:(2,3)(4,5);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7-1,8.3,10.2;;;;;/rA:23HHMoClO1OClC3C3C3C3C3C3HHHHHNOO3HH2/rB:;;s3;s3;s1s3;s3;;s8;s9;s10;s11;s8s12;s8;s9;s11;s12;s13;s3s10;s19;s2;s21;s20s21;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.6590356 0.2912079 0.2777355 1 -1577.47920164 0.4273 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=1332405014. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 3.67D-14 1.39D-09 XBig12= 8.60D+02 1.70D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 3.67D-14 1.39D-09 XBig12= 3.38D+02 3.24D+00. 69 vectors produced by pass 2 Test12= 3.67D-14 1.39D-09 XBig12= 1.88D+01 5.59D-01. 69 vectors produced by pass 3 Test12= 3.67D-14 1.39D-09 XBig12= 2.71D-01 7.26D-02. 69 vectors produced by pass 4 Test12= 3.67D-14 1.39D-09 XBig12= 1.68D-03 5.40D-03. 69 vectors produced by pass 5 Test12= 3.67D-14 1.39D-09 XBig12= 1.30D-05 4.22D-04. 62 vectors produced by pass 6 Test12= 3.67D-14 1.39D-09 XBig12= 6.94D-08 2.86D-05. 32 vectors produced by pass 7 Test12= 3.67D-14 1.39D-09 XBig12= 2.78D-10 1.59D-06. 4 vectors produced by pass 8 Test12= 3.67D-14 1.39D-09 XBig12= 1.06D-12 8.31D-08. 3 vectors produced by pass 9 Test12= 3.67D-14 1.39D-09 XBig12= 5.21D-15 6.41D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 515 with 72 vectors. Isotropic polarizability for W= 0.000000 192.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT4529.400S 2023-06-21T14:25:00.000 -370.0054 -13.2470 0.0012 0.0026 0.0035 3.6997 13.9574 35.6021 44.1689 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -370.0027 34.4001 43.5512 70.1988 89.3080 114.8323 122.7936 127.8400 176.4019 177.8089 197.6106 249.6829 266.7312 274.9836 302.4415 319.2939 357.2140 400.6610 412.9522 439.3105 443.0918 504.6202 551.6613 572.3423 584.5009 620.9146 677.6936 695.5139 698.7461 788.9364 825.1069 847.1652 901.4842 911.9798 949.8462 1005.1144 1007.1977 1028.3348 1047.2938 1055.2770 1104.5653 1140.2066 1164.8384 1172.7792 1235.4831 1314.8324 1327.0252 1393.2743 1410.7300 1492.6934 1506.3136 1642.0171 1652.8035 1689.2239 1793.9028 2545.2556 3201.2532 3210.6863 3218.9493 3226.1675 3250.0710 3755.2098 3821.4790 2.3937 4.1442 9.9961 6.5661 11.4124 7.3388 13.3436 20.2006 7.1758 6.7050 10.5836 11.1681 7.2476 10.0997 9.7516 11.2953 35.1330 3.8927 2.9104 3.1001 1.3267 4.9938 1.2105 4.7698 5.1532 6.3479 1.2188 4.0429 1.8743 1.8734 1.8733 1.2584 2.8482 1.4126 1.4293 1.3901 4.6874 1.3463 2.1519 10.5909 1.4341 1.4142 1.1672 1.1979 2.6797 1.2611 1.3133 3.8232 3.2378 2.6434 2.2902 5.9427 5.9269 1.1056 1.0553 1.0719 1.0873 1.0916 1.0954 1.0986 1.0941 1.0654 1.0653 0.1931 0.0029 0.0112 0.0191 0.0536 0.0570 0.1185 0.1945 0.1316 0.1249 0.2435 0.4102 0.3038 0.4500 0.5255 0.6785 2.6413 0.3682 0.2924 0.3525 0.1535 0.7492 0.2171 0.9206 1.0373 1.4419 0.3298 1.1523 0.5392 0.6870 0.7514 0.5321 1.3638 0.6922 0.7598 0.8274 2.8016 0.8388 1.3906 6.9489 1.0309 1.0833 0.9331 0.9707 2.4100 1.2845 1.3626 4.3727 3.7965 3.4703 3.0617 9.4404 9.5394 1.8588 2.0009 4.0915 6.5652 6.6297 6.6875 6.7367 6.8093 8.8515 9.1663 465.0383 0.2202 0.8762 9.7247 2.4711 6.1080 3.0487 7.1346 0.2363 0.6649 1.3093 0.8439 46.6620 6.7028 16.2898 7.4820 154.2555 115.5366 1.8853 41.7294 76.5203 76.3820 64.2658 240.1446 72.0858 2.1501 149.9315 218.7075 75.2350 39.1611 751.4653 0.7206 86.8047 87.3763 4.4433 0.2566 4.7544 0.2758 55.4493 326.9084 26.7547 1307.9199 6.8872 20.7281 177.2503 170.0152 13.6188 136.2945 265.5158 21.7259 16.0427 1.4507 17.8340 587.2202 129.8701 1896.8377 0.5408 7.1282 4.4846 7.9880 2.4903 91.7892 202.6606 -0.01 0.15 -0.11 0.03 -0.41 0.06 -0.02 0.00 0.00 0.01 0.01 -0.00 0.00 0.00 0.01 0.02 0.16 -0.10 0.00 0.01 0.00 -0.03 -0.01 0.01 -0.03 -0.01 0.01 -0.04 -0.02 0.02 -0.01 -0.01 0.01 -0.01 -0.00 0.00 -0.02 -0.00 0.00 -0.04 -0.01 0.00 -0.02 -0.01 0.01 0.02 -0.02 0.01 -0.01 -0.00 0.00 -0.02 0.00 -0.00 -0.03 -0.02 0.00 0.01 -0.10 0.04 0.18 -0.04 0.03 0.10 0.01 0.01 0.73 0.38 -0.08 0.02 -0.01 0.04 0.00 -0.02 -0.02 -0.01 0.00 0.00 0.04 -0.07 0.04 -0.03 0.03 0.04 0.00 0.00 0.02 -0.04 0.06 -0.04 0.01 -0.11 -0.19 0.01 -0.11 -0.22 0.01 -0.01 -0.02 0.01 0.11 0.20 0.01 0.12 0.23 0.01 0.01 0.03 0.01 -0.19 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