Gaussian 16 GINC-KIMIK2181 LMORAN ch3c6h5-i-ts_6311+Gd_ch2cl2 AM64L-G16RevA.03 18-May-2020 Gaussian 16 25-Dec-2016 AM64L-G16RevA.03 RB3LYP GenECP FTS #p opt=(calcfc,ts,noeigentest,maxstep=4) freq=noraman b3lyp/genecp scrf=(smd,solvent=dichloromethane) nosymm empiricaldispersion=gd3 210.97937000000002 -1 1 AuxInfo=1/0/N:12,8,10,6,7,5;1,16/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;/rA:16CHHHC2C3C3C3HC3HC3HHHI/rB:s1;s1;s1;;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s1;/rC:;;;;;;;;;;;;;;;; g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-46591.inp" -scrdir="/scratch/" mem=40000MB nprocshared=20 #p opt=(calcfc,ts,noeigentest,maxstep=4) freq=noraman b3lyp/genecp scr 1/5=1,8=4,10=4,11=1,18=20,26=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=32201,71=2,72=9,74=-5,124=31,140=1/1,2,3 4//1 5/5=2,38=5,53=9/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,18=20,25=1,30=1/1,2,3,16 1/5=1,8=4,10=4,11=1,18=20,26=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=32205,71=1,72=9,74=-5,82=7,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=9/2 7/30=1/1,2,3,16 1/5=1,8=4,11=1,18=20,26=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 ch3c6h5-i-ts_6311+Gd_ch2cl2 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 127 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 126.9004000 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 5 -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/G16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 1 2 2 4 4 5 5 6 6 7 7 8 8 10 10 12 2 3 4 5 16 5 9 5 9 6 7 8 9 10 11 12 13 12 14 15 1.0775 1.0778 1.0776 2.7081 2.2097 2.6443 2.6224 2.6408 2.716 1.4109 1.4125 1.4025 1.0939 1.4038 1.093 1.3975 1.0895 1.3971 1.0895 1.087 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 3 4 1 5 1 5 1 1 2 2 2 4 4 6 5 5 8 5 5 10 6 6 12 2 2 4 7 7 12 8 8 10 1 1 1 1 1 1 1 2 2 4 4 5 5 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 3 4 16 4 5 16 16 9 9 9 9 6 7 4 6 7 6 7 7 8 9 9 10 11 11 12 13 13 4 6 6 12 14 14 10 15 15 116.0489 116.2756 101.5515 116.0686 85.7113 101.2602 101.6738 102.6738 48.6146 97.2628 47.7228 102.4668 143.139 40.525 90.1453 151.1149 91.6236 144.895 114.2086 123.7141 119.3466 116.9391 123.4842 119.6937 116.8221 119.8402 120.3945 119.7653 40.0555 99.314 95.8203 119.9728 120.2956 119.7316 118.78 120.6131 120.6069 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 5 5 1 1 16 16 3 3 -1 -2 186.9714 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9642 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 3 4 16 2 3 16 3 3 9 9 9 1 1 5 5 9 9 9 1 1 5 5 1 1 2 2 4 4 7 7 1 1 2 2 4 4 6 6 5 5 9 9 5 5 8 8 5 5 11 11 6 6 13 13 7 7 14 14 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 2 2 2 4 4 4 5 5 5 5 5 9 9 9 9 5 5 5 9 9 9 9 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 9 9 9 9 9 9 6 7 4 6 7 4 6 4 6 2 6 7 2 6 2 6 8 9 8 9 8 9 8 9 10 11 10 11 10 11 10 11 12 13 12 13 2 4 2 4 12 14 12 14 10 15 10 15 8 15 8 15 -121.6618 20.2269 129.5701 -19.1673 122.7138 -128.4388 177.7705 -7.9839 84.5446 -7.7844 -156.3776 -11.0195 76.9528 -77.7756 10.1967 -77.0738 11.2498 150.1584 10.8342 -86.7253 82.9151 -14.6444 176.2926 -3.5739 -163.9048 16.2287 155.5909 -24.2756 0.0738 -179.7927 -173.876 6.1087 145.1172 -34.8981 -133.955 46.0297 -0.038 179.9467 -0.0777 -179.9855 179.7917 -0.1161 -16.5932 23.682 163.5313 -156.1935 0.0066 179.9739 -179.9785 -0.0112 0.04 -179.9237 179.9483 -0.0154 -0.0063 179.9574 -179.9738 -0.0101 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 9882 LenC2= 2578 LenP2D= 7358. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 194 RedAO= T EigKep= 3.24D-06 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Berny optimization. saddle point Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00354 0.00031 0.00060 0.00152 0.00471 0.00506 0.00820 0.01262 0.01498 0.01544 0.01789 0.01817 0.02240 0.02319 0.02981 0.03160 0.04820 0.05236 0.06721 0.07129 0.08118 0.09740 0.10776 0.11896 0.12166 0.12704 0.18772 0.19300 0.24266 0.27454 0.27962 0.29834 0.31826 0.33153 0.34334 0.34590 0.35126 0.37340 0.38184 0.42822 0.43393 0.47230 6.680585454e-09 -1.23236530e-08 Linear search 1 2 0.00017638 0.00000001 0.00000002 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.03896 2.04088 2.03926 5.38037 4.42919 5.15861 4.89777 5.13805 5.07515 2.66750 2.67057 2.65090 2.06646 2.65259 2.06536 2.64073 2.05886 2.64024 2.05889 2.05423 2.00718 2.01058 1.79951 2.00684 1.50448 1.79420 1.80164 1.81271 0.83814 1.71695 0.82587 1.72989 2.55939 0.68195 1.52890 2.67844 1.55963 2.57427 1.99132 2.15944 2.08431 2.03944 2.15696 2.08847 2.03776 2.09250 2.10062 2.09007 0.70418 1.78565 1.72307 2.09358 2.09950 2.09010 2.07256 2.10545 2.10518 3.29868 3.13709 -2.12500 0.27069 2.21959 -0.25603 2.13981 -2.20366 3.09374 -0.14093 1.46784 -0.13687 -2.68790 -0.15074 1.40297 -1.37261 0.18110 -1.32822 0.18985 2.59702 0.14788 -1.57603 1.47491 -0.24900 3.08815 -0.05239 -2.86302 0.27963 2.73863 -0.40190 0.00256 -3.13797 -3.04291 0.09942 2.48424 -0.65662 -2.31930 0.82303 -0.00200 3.14032 -0.00176 3.14060 3.13880 -0.00203 -0.30184 0.41220 2.84074 -2.72840 0.00065 -3.14133 3.14152 -0.00046 0.00018 -3.14109 3.14101 -0.00026 0.00034 -3.14157 -3.14086 0.00041 0.00000 -0.00000 0.00001 0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00000 0.00006 0.00084 -0.00020 0.00078 0.00105 0.00051 0.00073 0.00003 0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00005 -0.00007 0.00010 -0.00010 -0.00018 0.00010 0.00012 0.00001 -0.00016 0.00018 -0.00011 0.00010 -0.00003 -0.00009 0.00016 0.00003 0.00008 -0.00006 -0.00009 0.00005 -0.00000 -0.00005 0.00005 -0.00002 -0.00003 0.00000 -0.00000 0.00000 -0.00013 0.00006 -0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00008 -0.00007 0.00034 0.00003 0.00019 -0.00005 -0.00035 -0.00021 0.00012 -0.00012 0.00004 0.00010 -0.00024 -0.00003 -0.00015 -0.00000 -0.00013 -0.00012 0.00003 -0.00010 0.00003 -0.00009 0.00007 -0.00005 -0.00011 -0.00016 -0.00014 -0.00019 -0.00005 -0.00010 0.00003 -0.00001 0.00022 0.00029 0.00038 0.00045 0.00008 0.00016 -0.00004 0.00003 -0.00001 -0.00003 0.00004 0.00002 0.00021 0.00008 0.00017 0.00004 0.00001 0.00005 -0.00006 -0.00002 -0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00003 -0.00002 -0.00001 0.00003 -0.00000 0.00006 0.00084 -0.00020 0.00078 0.00105 0.00051 0.00073 0.00003 0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00005 -0.00007 0.00010 -0.00010 -0.00018 0.00010 0.00012 0.00001 -0.00016 0.00018 -0.00011 0.00010 -0.00003 -0.00009 0.00016 0.00003 0.00008 -0.00006 -0.00009 0.00005 -0.00000 -0.00005 0.00005 -0.00002 -0.00003 0.00000 -0.00000 0.00000 -0.00013 0.00006 -0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00008 -0.00007 0.00034 0.00003 0.00019 -0.00005 -0.00035 -0.00021 0.00012 -0.00012 0.00004 0.00010 -0.00024 -0.00003 -0.00015 -0.00000 -0.00013 -0.00012 0.00003 -0.00010 0.00003 -0.00009 0.00007 -0.00005 -0.00011 -0.00016 -0.00014 -0.00019 -0.00005 -0.00010 0.00003 -0.00001 0.00022 0.00029 0.00038 0.00045 0.00008 0.00016 -0.00004 0.00003 -0.00001 -0.00003 0.00004 0.00002 0.00021 0.00008 0.00017 0.00004 0.00001 0.00005 -0.00006 -0.00002 -0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00003 -0.00002 -0.00001 2.03899 2.04088 2.03932 5.38121 4.42899 5.15938 4.89882 5.13856 5.07588 2.66753 2.67060 2.65091 2.06643 2.65259 2.06537 2.64072 2.05886 2.64023 2.05889 2.05423 2.00713 2.01051 1.79961 2.00674 1.50430 1.79430 1.80176 1.81273 0.83798 1.71713 0.82577 1.73000 2.55936 0.68186 1.52906 2.67848 1.55971 2.57421 1.99124 2.15949 2.08431 2.03938 2.15701 2.08845 2.03773 2.09250 2.10061 2.09007 0.70405 1.78572 1.72306 2.09359 2.09950 2.09010 2.07254 2.10546 2.10519 3.29860 3.13702 -2.12466 0.27072 2.21978 -0.25608 2.13947 -2.20387 3.09386 -0.14105 1.46788 -0.13677 -2.68814 -0.15076 1.40283 -1.37261 0.18098 -1.32834 0.18988 2.59692 0.14791 -1.57612 1.47498 -0.24905 3.08803 -0.05254 -2.86316 0.27945 2.73858 -0.40200 0.00259 -3.13798 -3.04269 0.09971 2.48461 -0.65617 -2.31921 0.82319 -0.00204 3.14036 -0.00176 3.14057 3.13884 -0.00201 -0.30163 0.41228 2.84091 -2.72836 0.00066 -3.14128 3.14147 -0.00048 0.00016 -3.14112 3.14101 -0.00027 0.00036 -3.14154 -3.14088 0.00040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.000808 0.000176 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.821527e-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 1 1 1 1 1 2 2 4 4 5 5 6 6 7 7 8 8 10 10 12 2 3 4 5 16 5 9 5 9 6 7 8 9 10 11 12 13 12 14 15 1.079 1.08 1.0791 2.8472 2.3438 2.7298 2.5918 2.7189 2.6857 1.4116 1.4132 1.4028 1.0935 1.4037 1.0929 1.3974 1.0895 1.3972 1.0895 1.0871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 3 4 1 5 1 5 1 1 2 2 2 4 4 6 5 5 8 5 5 10 6 6 12 2 2 4 7 7 12 8 8 10 1 1 1 1 1 1 1 2 2 4 4 5 5 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 3 4 16 4 5 16 16 9 9 9 9 6 7 4 6 7 6 7 7 8 9 9 10 11 11 12 13 13 4 6 6 12 14 14 10 15 15 115.003 115.1977 103.1045 114.9836 86.2003 102.8002 103.2264 103.8609 48.0217 98.374 47.319 99.1156 146.6423 39.0728 87.5996 153.4634 89.3604 147.4946 114.0945 123.7267 119.4222 116.8511 123.5847 119.6604 116.7548 119.8914 120.3564 119.7521 40.3468 102.3104 98.7247 119.9533 120.2928 119.7539 118.7491 120.6332 120.6177 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 5 1 16 3 -1 189.0005 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 3 4 16 2 3 16 3 3 9 9 9 1 1 5 5 9 9 9 1 1 5 5 1 1 2 2 4 4 7 7 1 1 2 2 4 4 6 6 5 5 9 9 5 5 8 8 5 5 11 11 6 6 13 13 7 7 14 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 2 2 2 4 4 4 5 5 5 5 5 9 9 9 9 5 5 5 9 9 9 9 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 9 9 9 9 9 9 6 7 4 6 7 4 6 4 6 2 6 7 2 6 2 6 8 9 8 9 8 9 8 9 10 11 10 11 10 11 10 11 12 13 12 13 2 4 2 4 12 14 12 14 10 15 10 15 8 15 8 -121.7536 15.5095 127.1729 -14.6692 122.6023 -126.2607 177.2581 -8.0745 84.101 -7.842 -154.0052 -8.6366 80.3845 -78.6446 10.3765 -76.1014 10.8776 148.7985 8.473 -90.2999 84.5061 -14.2668 176.9377 -3.0014 -164.039 16.0218 156.912 -23.0272 0.1468 -179.7924 -174.3457 5.6964 142.3362 -37.6217 -132.886 47.1561 -0.1148 179.9273 -0.1007 179.9432 179.84 -0.1161 -17.2944 23.6173 162.7623 -156.326 0.037 -179.9852 179.996 -0.0262 0.0104 -179.9713 179.9668 -0.0149 0.0197 -179.9986 -179.9582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 2 3 4 9 11 13 14 15 1 5 6 7 8 10 12 6-311+g* 16 S 2 1.00 7.2420000000e-01 4.6530000000e-01 -2.9731048000e+00 3.4827643000e+00 S 1 1.00 1.3360000000e-01 1.0000000000e+00 P 2 1.00 1.2900000000e+00 3.1800000000e-01 -2.0923770000e-01 1.1035347000e+00 P 1 1.00 1.0530000000e-01 1.0000000000e+00 P 1 1.00 3.0800000000e-02 1.0000000000e+00 D 1 1.00 2.9400000000e-01 1.0000000000e+00 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 1 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 53 7 F and up 0 1 2 2 2 1.0715702 44.1936028 12.9367609 3.1956412 0.8589806 -0.07476210 -30.08112240 -75.37227210 -22.05637580 -1.69795850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 127.9202670 78.6211465 36.5146237 9.9065681 1.9420086 2.93800360 41.24712670 287.86800950 114.37585060 37.65477140 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 13.0035304 76.0331404 24.1961684 6.4053433 1.5851786 2.22226300 39.40908310 177.40750020 77.98894620 25.75476410 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 40.4278108 28.9084375 15.6268936 4.1442856 0.9377235 7.05243600 33.30416350 186.94538750 71.96883610 9.36306570 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 16 16 16 1.00e+00 60 F Grimme-D3 -0.0093304793 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.97937000000002 AuxInfo=1/0/N:12,8,10,6,7,5;1,16/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;/rA:16CHHHC2C3C3C3HC3HC3HHHI/rB:s1;s1;s1;;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s1;/rC:;;;;;;;;;;;;;;;; 0.000000 1.077471 0.000000 1.077829 1.828285 0.000000 1.077623 1.830364 1.828611 0.000000 2.708111 2.644339 2.838841 2.640802 0.000000 3.312752 3.000368 3.822253 3.029147 1.410942 0.000000 3.930690 3.940664 3.766891 3.882330 1.412535 2.370763 0.000000 4.712196 4.370833 5.170000 4.366278 2.480800 1.402475 2.771284 0.000000 3.045931 2.622386 3.821638 2.715956 2.168037 1.093947 3.377601 2.133964 0.000000 5.171769 5.072205 5.128832 5.004556 2.480671 2.768007 1.403763 2.405216 3.861057 0.000000 4.177736 4.332536 3.726193 4.258401 2.172443 3.378606 1.093004 3.863237 4.309120 2.133037 0.000000 5.497926 5.253907 5.718310 5.208686 2.881246 2.422892 2.425327 1.397495 3.392773 1.397145 3.392795 0.000000 5.380140 4.959936 5.979312 4.972500 3.457860 2.167971 3.860700 1.089492 2.449567 3.395247 4.952729 2.156787 0.000000 6.088391 6.036675 5.915919 5.951504 3.457880 3.857433 2.168089 3.395087 4.950556 1.089500 2.446807 2.156118 4.299056 0.000000 6.571009 6.300373 6.805064 6.248818 3.968292 3.412933 3.414988 2.163763 4.288893 2.163382 4.287963 1.087046 2.491957 2.490954 0.000000 2.209731 2.645261 2.640976 2.647229 4.908837 5.323063 6.133572 6.709301 4.762389 7.378467 6.294522 7.633073 7.206926 8.294270 8.687244 0.000000 5.4685140 0.2536113 0.2428217 -10.12811 -10.08820 -0.80902 -0.70912 -0.70394 -0.69025 -0.59521 -0.55764 -0.54771 -0.47449 -0.41326 -0.40976 -0.40958 -0.39604 -0.37999 -0.34761 -0.33031 -0.30512 -0.29455 -0.23223 -0.23187 -0.22089 -0.20919 -0.14062 0.00040 0.01795 0.02413 0.02757 0.03458 0.04354 0.05702 0.05862 0.06007 0.07442 0.07470 0.07709 0.08773 0.09785 0.10160 0.10371 0.11244 0.12646 0.13468 0.14508 0.14908 0.15301 0.16024 0.16217 0.17631 0.18224 0.18819 0.19669 0.19899 0.20620 0.22232 0.23000 0.23115 0.23824 0.24007 0.25000 0.25447 0.25970 0.26776 0.28071 0.28468 0.30095 0.31706 0.35657 0.35956 0.37171 0.37430 0.39696 0.40828 0.46102 0.46406 0.47048 0.47572 0.52333 0.52828 0.53210 0.54858 0.55902 0.56085 0.56881 0.57329 0.57799 0.59662 0.59952 0.61457 0.62045 0.64398 0.64593 0.65049 0.66477 0.66724 0.70201 0.71163 0.71902 0.72475 0.72895 0.73496 0.77042 0.77362 0.77745 0.83231 0.85773 0.86159 0.87280 0.88871 0.90306 0.91977 0.92563 0.94179 1.00739 1.03408 1.05791 1.06930 1.08956 1.23554 1.24613 1.25752 1.27287 1.29133 1.35222 1.37309 1.41033 1.54192 1.55042 1.57196 1.58562 1.64041 1.66346 1.70050 1.77723 1.80497 1.81313 1.84645 1.86681 1.87654 1.95705 1.97319 2.01305 2.02414 2.04175 2.06285 2.26525 2.27326 2.29909 2.32453 2.37437 2.40722 2.43882 2.44624 2.49949 2.52913 2.57038 2.61852 2.68006 2.74121 2.79514 2.82102 2.89171 2.91453 2.93575 2.94344 3.09900 3.12984 3.14671 3.15504 3.18911 3.30786 3.31915 3.32461 3.34009 3.44859 3.62144 3.64779 3.72626 4.03832 4.05078 4.80137 12.30953 23.32435 23.46815 23.86165 23.88572 24.05688 24.05759 24.15635 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C H H H C C C C H C H C H H H I -0.675378 0.316575 0.315032 0.321757 -0.767095 -0.129412 -0.206631 -0.343157 0.197501 -0.276678 0.197421 -0.289535 0.218028 0.217390 0.226479 -0.322295 -1.00000 -7.3979 0.4477 -0.0211 7.4115 -113.5987 -70.7442 -72.8648 -8.8235 -0.3810 -0.8848 -27.8628 14.9917 12.8711 -8.8235 -0.3810 -0.8848 -502.0935 61.9614 2.2288 -118.9653 10.5568 -0.3664 -144.6113 17.3279 0.1448 -3.3531 -5479.9541 -566.0976 -128.2807 -287.9196 -11.7700 -255.7543 10.1354 -4.3608 17.6531 -922.9334 -969.6401 -123.2806 -12.8188 -3.4272 -90.8504 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.97937000000002 AuxInfo=1/0/N:12,8,10,6,7,5;1,16/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;/rA:16CHHHC2C3C3C3HC3HC3HHHI/rB:s1;s1;s1;;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s1;/rC:;;;;;;;;;;;;;;;; 0.000000 1.078972 0.000000 1.079988 1.820879 0.000000 1.079130 1.822122 1.820816 0.000000 2.847170 2.729817 2.977450 2.718936 0.000000 3.372296 3.020214 3.885823 3.049507 1.411582 0.000000 4.101835 4.043735 3.969478 3.983805 1.413206 2.370334 0.000000 4.774108 4.385107 5.253730 4.388030 2.481796 1.402798 2.770143 0.000000 3.036679 2.591788 3.812085 2.685656 2.169079 1.093522 3.377603 2.132922 0.000000 5.322288 5.154356 5.317132 5.091375 2.482366 2.768522 1.403688 2.404771 3.861065 0.000000 4.377397 4.458910 3.969322 4.380297 2.172636 3.378267 1.092943 3.862003 4.309642 2.132167 0.000000 5.604769 5.300329 5.858445 5.263409 2.883213 2.423730 2.425032 1.397415 3.392326 1.397153 3.392025 0.000000 5.405210 4.944238 6.028548 4.967165 3.458561 2.167868 3.859567 1.089503 2.447581 3.394841 4.951506 2.156583 0.000000 6.253763 6.128896 6.127024 6.049024 3.459246 3.857957 2.168004 3.394908 4.950580 1.089516 2.445528 2.156379 4.299012 0.000000 6.672079 6.339647 6.945139 6.299012 3.970264 3.413760 3.414829 2.163907 4.288164 2.163507 4.287229 1.087050 2.491997 2.491519 0.000000 2.343829 2.793647 2.789541 2.795614 5.175133 5.483049 6.444199 6.851984 4.843882 7.654168 6.659389 7.837044 7.286065 8.595809 8.876608 0.000000 5.4128377 0.2369040 0.2273557 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 202 202 202 202 202 MxSgAt= 16 MxSgA2= 16. Grimme-D3 -0.0093697416 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 Grimme-D3 -0.0094076733 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 Grimme-D3 -0.0094401500 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 Grimme-D3 -0.0094678717 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 Grimme-D3 -0.0094913524 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 Grimme-D3 -0.0095102867 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 Grimme-D3 -0.0095240765 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 Grimme-D3 -0.0095328603 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 Grimme-D3 -0.0095363004 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 Grimme-D3 -0.0095376307 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 Grimme-D3 -0.0095437165 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 Grimme-D3 -0.0095532055 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 Grimme-D3 -0.0095321181 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 Grimme-D3 -0.0095316631 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 Grimme-D3 -0.0095408373 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 Grimme-D3 -0.0095484220 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 9882 LenC2= 2572 LenP2D= 7332. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 194 RedAO= T EigKep= 3.18D-06 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 202 202 202 202 202 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -282.732264256264 -282.800018201583 -0.067753945319 -283.006718514065 -0.206700312482 -282.688801113874 0.317917400191 -283.030059396242 -0.341258282368 -283.059897309764 -0.029837913522 -283.060242062972 -0.000344753208 -283.060281231002 -0.000039168030 -283.060283047959 -0.000001816957 -283.060283305388 -0.000000257428 -283.060283320536 -0.000000015148 -283.060283322588 -0.000000002052 -283.060283323184 -0.000000000596 -283.060283323206 -0.000000000022 -283.060283323212 -0.000000000006 -283.060283323 15 2.736463445091e+02 -1.240980737309e+03 3.943544649539e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 5242880000 LenX= 5242792642 LenY= 5242751397 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 8.9300, EpsInf= 2.0283) Direct CPHF calculation. 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. Defaulting to unpruned grid for atomic number 53. 4902 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=199428702. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 5242880000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 9.38D-15 1.96D-09 XBig12= 1.76D-01 2.37D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 9.38D-15 1.96D-09 XBig12= 1.94D-02 3.81D-02. 45 vectors produced by pass 2 Test12= 9.38D-15 1.96D-09 XBig12= 3.75D-04 4.18D-03. 45 vectors produced by pass 3 Test12= 9.38D-15 1.96D-09 XBig12= 1.27D-06 2.19D-04. 45 vectors produced by pass 4 Test12= 9.38D-15 1.96D-09 XBig12= 3.62D-09 8.33D-06. 42 vectors produced by pass 5 Test12= 9.38D-15 1.96D-09 XBig12= 5.55D-12 2.88D-07. 11 vectors produced by pass 6 Test12= 9.38D-15 1.96D-09 XBig12= 7.92D-15 1.18D-08. 4 vectors produced by pass 7 Test12= 9.38D-15 1.96D-09 XBig12= 2.13D-16 3.31D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 282 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 333.264 47.951 209.174 -0.008 -8.698 127.224 -2.91056293e+00 1.76146505e-01 -8.31825150e-03 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 53 0.004862083 0.001992895 0.000029352 0.005235289 0.002808153 -0.001461736 0.006202424 0.000782288 0.000109767 0.005137710 0.003001172 0.001383327 0.001693143 0.002948187 0.000145727 0.001186139 0.000928605 -0.000167503 0.002323288 -0.001481326 0.000148589 -0.000102458 -0.000530299 0.000038200 -0.000237535 -0.000406570 0.000083852 0.000120273 0.000771107 -0.000180948 -0.000012311 0.000359543 -0.000032941 0.000273125 -0.000035212 0.000018153 0.000282318 -0.000154396 0.000050391 0.000380361 0.000121319 -0.000032747 0.000074388 0.000000068 0.000025831 -0.027418235 -0.011105535 -0.000157314 0.027418235 0.004654087 (Enter /mnt/data/applications/G16/g16/l716.exe) Closed 1 1 1 -283.065206765308 -283.065212431170 -0.000005665862 -283.065212413138 0.000000018032 -283.065212553970 -0.000000140832 -283.065212558899 -0.000000004929 -283.065212560956 -0.000000002057 -283.065212561064 -0.000000000108 -283.065212561074 -0.000000000011 -283.065212561081 -0.000000000006 -283.065212561072 0.000000000008 -283.065212561 10 2.735312236429e+02 -1.234819923022e+03 3.912585501246e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 5242880000 LenX= 5242792642 LenY= 5242751397 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G16/g16/l716.exe) PT10715.500S 2020-05-18T13:13:30.000+02:00 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 6 7 8 10 12 16 C C C C C C C I 0.277985 -0.767095 0.068088 -0.009210 -0.125130 -0.059288 -0.063056 -0.322295 -1.00000 -10.13059 -10.09615 -0.81113 -0.70626 -0.69785 -0.69061 -0.60432 -0.55958 -0.55011 -0.47619 -0.41437 -0.40875 -0.40750 -0.39802 -0.38155 -0.34877 -0.33214 -0.29985 -0.29670 -0.23495 -0.23477 -0.22254 -0.21184 -0.14846 -0.02100 0.01653 0.02318 0.02518 0.03500 0.04371 0.05530 0.05912 0.06082 0.07120 0.07408 0.07601 0.08530 0.09612 0.10050 0.10356 0.10998 0.12455 0.13172 0.14412 0.14810 0.15026 0.15920 0.16121 0.17273 0.17896 0.18605 0.19477 0.19857 0.20736 0.22221 0.22975 0.23033 0.23687 0.23803 0.24716 0.25391 0.25896 0.26756 0.27842 0.28684 0.29964 0.31311 0.35423 0.35857 0.36836 0.37305 0.39414 0.41230 0.45609 0.46139 0.46639 0.46891 0.51200 0.52314 0.52766 0.54202 0.55727 0.55883 0.56615 0.57019 0.57210 0.59603 0.59754 0.60088 0.61763 0.63142 0.64220 0.64568 0.66086 0.66577 0.69550 0.70766 0.71514 0.71705 0.72391 0.73358 0.76544 0.76793 0.77536 0.82984 0.85543 0.86122 0.87000 0.88824 0.90058 0.91642 0.92369 0.93211 1.00330 1.02504 1.05549 1.06104 1.08117 1.23088 1.24439 1.25368 1.26889 1.28865 1.32797 1.35835 1.39226 1.53347 1.54389 1.56839 1.58317 1.63274 1.63760 1.67573 1.77074 1.80226 1.81071 1.84387 1.86360 1.87277 1.95413 1.97106 2.01000 2.02263 2.03857 2.05988 2.26209 2.26913 2.29578 2.32225 2.37249 2.40604 2.43792 2.44739 2.49539 2.51246 2.55065 2.60302 2.67736 2.73743 2.79297 2.81758 2.88892 2.91190 2.92422 2.93944 3.09588 3.12063 3.13966 3.14117 3.17982 3.30201 3.31694 3.32216 3.33489 3.44623 3.61904 3.64567 3.72169 4.03597 4.04806 4.79703 12.17926 23.32161 23.45342 23.85857 23.88110 24.05171 24.05452 24.15134 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C H H H C C C C H C H C H H H I -0.687697 0.317624 0.312308 0.322072 -0.731691 -0.080820 -0.257046 -0.367518 0.202181 -0.272881 0.201081 -0.285187 0.220503 0.220367 0.227988 -0.341285 -1.00000 -2.71246121e+00 2.24656320e-01 8.01399229e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.8944 0.5710 0.0204 6.9180 -112.3527 -71.7672 -73.0026 -10.2704 -0.0866 -0.8332 -26.6452 13.9403 12.7049 -10.2704 -0.0866 -0.8332 -482.3662 74.7502 1.4099 -114.2388 14.4474 -0.0736 -141.9630 21.1264 -0.1847 -3.4880 -5555.1247 -641.1389 -127.9987 -346.2198 -4.0756 -311.1519 11.3217 1.0411 19.0330 -951.5352 -991.6969 -136.0606 -13.0104 -1.8894 -110.0322 0 -283.0652126 7.081E-9 6.845E-6 -19.8100711,10.3642592,9.4458119,-7.6358254,-0.06442,-0.6194285 C01 [X(C7H8I1)] 2.8970795 0.1574965 -0.0005176 0.000001988 0.000016841 0.000010139 0.000002823 -0.000000735 0.000008978 0.000003518 -0.000003331 -0.000004232 0.000009535 -0.000007476 -0.000013695 -0.000020928 0.000003789 0.000001616 0.000004556 0.000000840 -0.000000161 0.000006234 -0.000007520 -0.000006867 0.000003061 0.000002878 0.000001480 0.000009506 0.000007238 0.000004682 0.000000836 -0.000004819 -0.000004231 -0.000000571 -0.000000868 -0.000004498 -0.000003025 0.000001069 0.000001170 0.000001124 0.000001191 0.000005486 0.000000385 -0.000000394 -0.000004573 -0.000000064 0.000000612 0.000001160 -0.000018977 -0.000009312 0.000003546 210.97937000000002 AuxInfo=1/0/N:12,8,10,6,7,5;1,16/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;/rA:16CHHHC2C3C3C3HC3HC3HHHI/rB:s1;s1;s1;;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s1;/rC:;;;;;;;;;;;;;;;; Gaussian 16 GINC-KIMIK2181 LMORAN ch3c6h5-i-ts_6311+Gd_ch2cl2 AM64L-G16RevA.03 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 0 210.97937000000002 AuxInfo=1/0/N:12,8,10,6,7,5;1,16/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;/rA:16CHHHC2C3C3C3HC3HC3HHHI/rB:s1;s1;s1;;s5;s5;s6;s6;s7;s7;s8s10;s8;s10;s12;s1;/rC:;;;;;;;;;;;;;;;; ch3c6h5-i-ts_6311+Gd_ch2cl2 Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 127 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 126.9004000 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 5 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5830.0000000 (Enter /mnt/data/applications/G16/g16/l101.exe) Structure from the checkpoint file: "/scratch/Gau-46592.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 1 1 1 1 2 2 4 4 5 5 6 6 7 7 8 8 10 10 12 2 3 4 5 16 5 9 5 9 6 7 8 9 10 11 12 13 12 14 15 1.079 1.08 1.0791 2.8472 2.3438 2.7298 2.5918 2.7189 2.6857 1.4116 1.4132 1.4028 1.0935 1.4037 1.0929 1.3974 1.0895 1.3972 1.0895 1.0871 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 3 4 1 5 1 5 1 1 2 2 2 4 4 6 5 5 8 5 5 10 6 6 12 2 2 4 7 7 12 8 8 10 1 1 1 1 1 1 1 2 2 4 4 5 5 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 3 4 16 4 5 16 16 9 9 9 9 6 7 4 6 7 6 7 7 8 9 9 10 11 11 12 13 13 4 6 6 12 14 14 10 15 15 115.003 115.1977 103.1045 114.9836 86.2003 102.8002 103.2264 103.8609 48.0217 98.374 47.319 99.1156 146.6423 39.0728 87.5996 153.4634 89.3604 147.4946 114.0945 123.7267 119.4222 116.8511 123.5847 119.6604 116.7548 119.8914 120.3564 119.7521 40.3468 102.3104 98.7247 119.9533 120.2928 119.7539 118.7491 120.6332 120.6177 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 5 5 1 1 16 16 3 3 -1 -2 189.0005 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.742 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 3 4 16 2 3 16 3 3 9 9 9 1 1 5 5 9 9 9 1 1 5 5 1 1 2 2 4 4 7 7 1 1 2 2 4 4 6 6 5 5 9 9 5 5 8 8 5 5 11 11 6 6 13 13 7 7 14 14 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 2 2 2 4 4 4 5 5 5 5 5 9 9 9 9 5 5 5 9 9 9 9 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 9 9 9 9 9 9 6 7 4 6 7 4 6 4 6 2 6 7 2 6 2 6 8 9 8 9 8 9 8 9 10 11 10 11 10 11 10 11 12 13 12 13 2 4 2 4 12 14 12 14 10 15 10 15 8 15 8 15 -121.7536 15.5095 127.1729 -14.6692 122.6023 -126.2607 177.2581 -8.0745 84.101 -7.842 -154.0052 -8.6366 80.3845 -78.6446 10.3765 -76.1014 10.8776 148.7985 8.473 -90.2999 84.5061 -14.2668 176.9377 -3.0014 -164.039 16.0218 156.912 -23.0272 0.1468 -179.7924 -174.3457 5.6964 142.3362 -37.6217 -132.886 47.1561 -0.1148 179.9273 -0.1007 179.9432 179.84 -0.1161 -17.2944 23.6173 162.7623 -156.326 0.037 -179.9852 179.996 -0.0262 0.0104 -179.9713 179.9668 -0.0149 0.0197 -179.9986 -179.9582 0.0234 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.00552 0.00032 0.00057 0.00097 0.00410 0.00459 0.00810 0.01284 0.01480 0.01512 0.01798 0.01825 0.02249 0.02326 0.02818 0.02979 0.04442 0.05162 0.05853 0.06001 0.07119 0.08722 0.10758 0.11838 0.12142 0.12685 0.18718 0.19274 0.24271 0.27619 0.27970 0.29725 0.31925 0.33255 0.34362 0.34618 0.35140 0.37096 0.38134 0.42831 0.43418 0.47208 R4 R5 R6 R8 D2 1 0.59065 -0.42244 0.28764 0.27333 -0.21539 D4 D20 D13 D12 A7 Angle between quadratic step and forces= 85.27 degrees. 1 2 0.00020884 0.00000002 0.00000002 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.03896 2.04088 2.03926 5.38037 4.42919 5.15861 4.89777 5.13805 5.07515 2.66750 2.67057 2.65090 2.06646 2.65259 2.06536 2.64073 2.05886 2.64024 2.05889 2.05423 2.00718 2.01058 1.79951 2.00684 1.50448 1.79420 1.80164 1.81271 0.83814 1.71695 0.82587 1.72989 2.55939 0.68195 1.52890 2.67844 1.55963 2.57427 1.99132 2.15944 2.08431 2.03944 2.15696 2.08847 2.03776 2.09250 2.10062 2.09007 0.70418 1.78565 1.72307 2.09358 2.09950 2.09010 2.07256 2.10545 2.10518 3.29868 3.13709 -2.12500 0.27069 2.21959 -0.25603 2.13981 -2.20366 3.09374 -0.14093 1.46784 -0.13687 -2.68790 -0.15074 1.40297 -1.37261 0.18110 -1.32822 0.18985 2.59702 0.14788 -1.57603 1.47491 -0.24900 3.08815 -0.05239 -2.86302 0.27963 2.73863 -0.40190 0.00256 -3.13797 -3.04291 0.09942 2.48424 -0.65662 -2.31930 0.82303 -0.00200 3.14032 -0.00176 3.14060 3.13880 -0.00203 -0.30184 0.41220 2.84074 -2.72840 0.00065 -3.14133 3.14152 -0.00046 0.00018 -3.14109 3.14101 -0.00026 0.00034 -3.14157 -3.14086 0.00041 0.00000 -0.00000 0.00001 0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00000 0.00006 0.00097 -0.00023 0.00095 0.00135 0.00059 0.00070 0.00003 0.00003 0.00000 -0.00003 -0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00006 -0.00008 0.00011 -0.00011 -0.00022 0.00011 0.00013 -0.00007 -0.00020 0.00028 -0.00011 0.00011 -0.00002 -0.00011 0.00021 0.00001 0.00006 -0.00002 -0.00010 0.00006 0.00000 -0.00006 0.00006 -0.00003 -0.00003 0.00000 -0.00001 0.00000 -0.00015 0.00006 0.00002 0.00001 -0.00000 -0.00000 -0.00003 0.00001 0.00001 -0.00011 -0.00009 0.00039 0.00004 0.00023 -0.00009 -0.00042 -0.00026 0.00021 -0.00004 -0.00005 0.00010 -0.00026 -0.00004 -0.00011 -0.00006 -0.00013 -0.00022 0.00003 -0.00013 0.00004 -0.00002 0.00003 -0.00004 -0.00012 -0.00017 -0.00014 -0.00018 -0.00003 -0.00008 0.00003 -0.00001 0.00024 0.00031 0.00041 0.00048 0.00011 0.00018 -0.00004 0.00003 -0.00001 -0.00003 0.00004 0.00002 0.00022 0.00007 0.00018 0.00003 0.00001 0.00005 -0.00006 -0.00002 -0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00003 -0.00002 -0.00001 0.00004 -0.00000 0.00006 0.00097 -0.00023 0.00095 0.00135 0.00059 0.00070 0.00003 0.00003 0.00000 -0.00003 -0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00006 -0.00008 0.00011 -0.00011 -0.00022 0.00011 0.00013 -0.00007 -0.00020 0.00028 -0.00011 0.00011 -0.00002 -0.00011 0.00021 0.00001 0.00006 -0.00002 -0.00010 0.00006 0.00000 -0.00006 0.00006 -0.00003 -0.00003 0.00000 -0.00001 0.00000 -0.00015 0.00006 0.00002 0.00001 -0.00000 -0.00000 -0.00003 0.00001 0.00001 -0.00011 -0.00009 0.00039 0.00004 0.00023 -0.00009 -0.00042 -0.00026 0.00021 -0.00004 -0.00005 0.00010 -0.00026 -0.00004 -0.00011 -0.00006 -0.00013 -0.00022 0.00003 -0.00013 0.00004 -0.00002 0.00003 -0.00004 -0.00012 -0.00017 -0.00014 -0.00018 -0.00003 -0.00008 0.00003 -0.00001 0.00024 0.00031 0.00041 0.00048 0.00011 0.00018 -0.00004 0.00003 -0.00001 -0.00003 0.00004 0.00002 0.00022 0.00007 0.00018 0.00003 0.00001 0.00005 -0.00006 -0.00002 -0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00003 -0.00002 -0.00001 2.03900 2.04088 2.03932 5.38134 4.42897 5.15955 4.89912 5.13864 5.07585 2.66753 2.67060 2.65091 2.06643 2.65259 2.06537 2.64072 2.05886 2.64022 2.05889 2.05423 2.00712 2.01050 1.79962 2.00673 1.50426 1.79431 1.80177 1.81265 0.83794 1.71723 0.82576 1.73001 2.55937 0.68184 1.52911 2.67845 1.55969 2.57425 1.99122 2.15950 2.08431 2.03937 2.15702 2.08844 2.03772 2.09251 2.10061 2.09007 0.70404 1.78571 1.72309 2.09359 2.09950 2.09010 2.07254 2.10546 2.10519 3.29857 3.13700 -2.12461 0.27073 2.21981 -0.25612 2.13940 -2.20393 3.09395 -0.14097 1.46779 -0.13677 -2.68816 -0.15078 1.40286 -1.37266 0.18097 -1.32844 0.18988 2.59689 0.14793 -1.57606 1.47494 -0.24904 3.08802 -0.05255 -2.86316 0.27945 2.73860 -0.40198 0.00259 -3.13798 -3.04267 0.09973 2.48465 -0.65614 -2.31919 0.82321 -0.00204 3.14036 -0.00176 3.14057 3.13884 -0.00201 -0.30162 0.41227 2.84092 -2.72837 0.00066 -3.14129 3.14147 -0.00048 0.00016 -3.14112 3.14101 -0.00027 0.00036 -3.14154 -3.14088 0.00040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.001001 0.000209 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.334530e-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 1 1 1 1 1 2 2 4 4 5 5 6 6 7 7 8 8 10 10 12 2 3 4 5 16 5 9 5 9 6 7 8 9 10 11 12 13 12 14 15 1.079 1.08 1.0791 2.8472 2.3438 2.7298 2.5918 2.7189 2.6857 1.4116 1.4132 1.4028 1.0935 1.4037 1.0929 1.3974 1.0895 1.3972 1.0895 1.0871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 3 4 1 5 1 5 1 1 2 2 2 4 4 6 5 5 8 5 5 10 6 6 12 2 2 4 7 7 12 8 8 10 1 1 1 1 1 1 1 2 2 4 4 5 5 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 12 3 4 16 4 5 16 16 9 9 9 9 6 7 4 6 7 6 7 7 8 9 9 10 11 11 12 13 13 4 6 6 12 14 14 10 15 15 115.003 115.1977 103.1045 114.9836 86.2003 102.8002 103.2264 103.8609 48.0217 98.374 47.319 99.1156 146.6423 39.0728 87.5996 153.4634 89.3604 147.4946 114.0945 123.7267 119.4222 116.8511 123.5847 119.6604 116.7548 119.8914 120.3564 119.7521 40.3468 102.3104 98.7247 119.9533 120.2928 119.7539 118.7491 120.6332 120.6177 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 5 1 16 3 -1 189.0005 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 3 4 16 2 3 16 3 3 9 9 9 1 1 5 5 9 9 9 1 1 5 5 1 1 2 2 4 4 7 7 1 1 2 2 4 4 6 6 5 5 9 9 5 5 8 8 5 5 11 11 6 6 13 13 7 7 14 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 2 2 2 4 4 4 5 5 5 5 5 9 9 9 9 5 5 5 9 9 9 9 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 9 9 9 9 9 9 6 7 4 6 7 4 6 4 6 2 6 7 2 6 2 6 8 9 8 9 8 9 8 9 10 11 10 11 10 11 10 11 12 13 12 13 2 4 2 4 12 14 12 14 10 15 10 15 8 15 8 -121.7536 15.5095 127.1729 -14.6692 122.6023 -126.2607 177.2581 -8.0745 84.101 -7.842 -154.0052 -8.6366 80.3845 -78.6446 10.3765 -76.1014 10.8776 148.7985 8.473 -90.2999 84.5061 -14.2668 176.9377 -3.0014 -164.039 16.0218 156.912 -23.0272 0.1468 -179.7924 -174.3457 5.6964 142.3362 -37.6217 -132.886 47.1561 -0.1148 179.9273 -0.1007 179.9432 179.84 -0.1161 -17.2944 23.6173 162.7623 -156.326 0.037 -179.9852 179.996 -0.0262 0.0104 -179.9713 179.9668 -0.0149 0.0197 -179.9986 -179.9582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0095484220 PCM SMD-Coulomb. Total charges None Matrix inversion Dichloromethane 8.930000 2.028346 0.000000 1.078972 0.000000 1.079988 1.820879 0.000000 1.079130 1.822122 1.820816 0.000000 2.847170 2.729817 2.977450 2.718936 0.000000 3.372296 3.020214 3.885823 3.049507 1.411582 0.000000 4.101835 4.043735 3.969478 3.983805 1.413206 2.370334 0.000000 4.774108 4.385107 5.253730 4.388030 2.481796 1.402798 2.770143 0.000000 3.036679 2.591788 3.812085 2.685656 2.169079 1.093522 3.377603 2.132922 0.000000 5.322288 5.154356 5.317132 5.091375 2.482366 2.768522 1.403688 2.404771 3.861065 0.000000 4.377397 4.458910 3.969322 4.380297 2.172636 3.378267 1.092943 3.862003 4.309642 2.132167 0.000000 5.604769 5.300329 5.858445 5.263409 2.883213 2.423730 2.425032 1.397415 3.392326 1.397153 3.392025 0.000000 5.405210 4.944238 6.028548 4.967165 3.458561 2.167868 3.859567 1.089503 2.447581 3.394841 4.951506 2.156583 0.000000 6.253763 6.128896 6.127024 6.049024 3.459246 3.857957 2.168004 3.394908 4.950580 1.089516 2.445528 2.156379 4.299012 0.000000 6.672079 6.339647 6.945139 6.299012 3.970264 3.413760 3.414829 2.163907 4.288164 2.163507 4.287229 1.087050 2.491997 2.491519 0.000000 2.343829 2.793647 2.789541 2.795614 5.175133 5.483049 6.444199 6.851984 4.843882 7.654168 6.659389 7.837044 7.286065 8.595809 8.876608 0.000000 5.4128377 0.2369040 0.2273557 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 9882 LenC2= 2572 LenP2D= 7332. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 194 RedAO= T EigKep= 3.18D-06 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 202 202 202 202 202 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -283.065212561069 -283.065212561 1 2.735312237223e+02 -1.234819922398e+03 3.912585494210e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 5242880000 LenX= 5242792642 LenY= 5242751397 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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. Defaulting to unpruned grid for atomic number 53. 4909 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=199428709. 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= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 5242880000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 9.38D-15 1.96D-09 XBig12= 4.75D+02 1.78D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 9.38D-15 1.96D-09 XBig12= 2.80D+01 1.20D+00. 48 vectors produced by pass 2 Test12= 9.38D-15 1.96D-09 XBig12= 5.10D-01 1.26D-01. 48 vectors produced by pass 3 Test12= 9.38D-15 1.96D-09 XBig12= 1.80D-03 1.05D-02. 48 vectors produced by pass 4 Test12= 9.38D-15 1.96D-09 XBig12= 3.69D-06 2.30D-04. 44 vectors produced by pass 5 Test12= 9.38D-15 1.96D-09 XBig12= 5.62D-09 8.46D-06. 10 vectors produced by pass 6 Test12= 9.38D-15 1.96D-09 XBig12= 7.78D-12 3.79D-07. 2 vectors produced by pass 7 Test12= 9.38D-15 1.96D-09 XBig12= 1.12D-14 1.47D-08. 1 vectors produced by pass 8 Test12= 9.38D-15 1.96D-09 XBig12= 4.10D-16 7.41D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 297 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 388.878 70.762 197.615 -0.544 -7.283 118.278 366.900 67.979 219.074 -0.957 -8.934 126.695 (Enter /mnt/data/applications/G16/g16/l716.exe) PT2534.400S 2020-05-18T13:15:39.000+02:00 -10.13059 -10.09615 -0.81113 -0.70626 -0.69785 -0.69061 -0.60432 -0.55958 -0.55011 -0.47619 -0.41437 -0.40875 -0.40750 -0.39802 -0.38155 -0.34877 -0.33214 -0.29985 -0.29670 -0.23495 -0.23477 -0.22254 -0.21184 -0.14846 -0.02100 0.01653 0.02318 0.02518 0.03500 0.04371 0.05530 0.05912 0.06082 0.07120 0.07408 0.07601 0.08530 0.09612 0.10050 0.10356 0.10998 0.12455 0.13172 0.14412 0.14810 0.15026 0.15920 0.16121 0.17273 0.17896 0.18605 0.19477 0.19857 0.20736 0.22221 0.22975 0.23033 0.23687 0.23803 0.24716 0.25391 0.25896 0.26756 0.27842 0.28684 0.29964 0.31311 0.35423 0.35857 0.36836 0.37305 0.39414 0.41230 0.45609 0.46139 0.46639 0.46891 0.51200 0.52314 0.52766 0.54202 0.55727 0.55883 0.56615 0.57019 0.57210 0.59603 0.59754 0.60088 0.61763 0.63142 0.64220 0.64568 0.66086 0.66577 0.69550 0.70766 0.71514 0.71705 0.72391 0.73358 0.76544 0.76793 0.77536 0.82984 0.85543 0.86122 0.87000 0.88824 0.90058 0.91642 0.92369 0.93211 1.00330 1.02504 1.05549 1.06104 1.08117 1.23088 1.24439 1.25368 1.26889 1.28865 1.32797 1.35835 1.39226 1.53347 1.54389 1.56839 1.58317 1.63274 1.63760 1.67573 1.77074 1.80226 1.81071 1.84387 1.86360 1.87277 1.95413 1.97106 2.01000 2.02263 2.03857 2.05988 2.26209 2.26913 2.29578 2.32225 2.37249 2.40604 2.43792 2.44739 2.49539 2.51246 2.55065 2.60302 2.67736 2.73743 2.79297 2.81758 2.88892 2.91190 2.92422 2.93944 3.09588 3.12063 3.13966 3.14117 3.17982 3.30201 3.31694 3.32216 3.33489 3.44623 3.61904 3.64567 3.72169 4.03597 4.04806 4.79703 12.17926 23.32161 23.45342 23.85857 23.88110 24.05171 24.05452 24.15134 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C H H H C C C C H C H C H H H I -0.687697 0.317624 0.312308 0.322072 -0.731691 -0.080820 -0.257046 -0.367518 0.202181 -0.272881 0.201081 -0.285187 0.220503 0.220367 0.227988 -0.341285 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 6 7 8 10 12 16 C C C C C C C I 0.264307 -0.731691 0.121361 -0.055965 -0.147015 -0.052514 -0.057199 -0.341285 -1.00000 -2.71246112e+00 2.24656168e-01 8.01398966e-03 3.88878129e+02 7.07623601e+01 1.97615178e+02 -5.44062804e-01 -7.28280313e+00 1.18277800e+02 -179.4398 -24.2317 -0.0002 0.0003 0.0004 13.1547 15.2407 39.1020 41.9856 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -179.3418 38.2563 41.3426 106.1006 141.3022 156.1766 169.4545 375.3659 417.5001 608.9917 630.5093 700.9041 728.5157 866.6635 882.0297 887.0321 896.7228 971.0783 977.9666 987.1771 1006.1090 1056.4546 1060.7499 1105.4000 1169.4456 1202.7799 1268.7863 1348.3809 1421.6466 1422.0279 1436.2519 1480.4235 1578.5773 1584.3505 3053.5550 3060.6068 3114.1224 3119.8812 3141.1080 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