Gaussian 16 GINC-IRENE6218 PENASFRA cl_indole AS64L-G16RevC.02 5-Jun-2023 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 215.83069999999998 0 1 AuxInfo=1/0/N:19,15,6,7,4,2,5,8,3,1,14,23,24,12/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:24nC3C3C3C3C3C3C3C3HHHNHBCHHHCHHHClCl/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s5;s19;s19;s19;s14;s14;/rC:-1.1188,-1.2334,-.1916;-2.4958,-1.28,-.0979;-1.8365,.8889,-.1453;-1.9372,2.2892,-.1386;-3.1939,2.8542,-.0529;-4.3407,2.0215,.0254;-4.2466,.6501,.0194;-2.974,.0568,-.067;-1.0535,2.9154,-.1984;-5.3169,2.4914,.092;-5.1371,.0341,.0803;-.7238,.1018,-.2209;-3.0834,-2.1848,-.0572;-.2226,-2.4688,-.2502;.6225,.6328,-.3072;.8535,1.2273,.5806;1.3359,-.1829,-.3771;.723,1.264,-1.1937;-3.372,4.3498,-.0407;-3.8739,4.6746,.8754;-2.4131,4.8674,-.1037;-3.9896,4.6751,-.8829;1.6424,-2.4213,-.3787;-.9785,-4.1783,-.1939; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=cl_indole.log nprocshared=128 mem=30GB chk=cl_indole.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,40=1,96=20/1,7 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,40=1,96=20/1,7 99/9=1/99 cl_indole Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 14 14 15 15 15 19 19 19 2 12 14 8 13 4 8 12 5 9 6 19 7 10 8 11 15 23 24 16 17 18 20 21 22 1.381 1.3927 1.5273 1.4201 1.0796 1.4039 1.4115 1.3651 1.3805 1.0847 1.4195 1.5061 1.3747 1.0854 1.4067 1.0845 1.4498 1.87 1.87 1.0931 1.0859 1.0929 1.0939 1.0915 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 3 1 1 23 12 12 12 16 16 17 5 5 5 20 20 21 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 12 14 14 8 13 13 8 12 12 5 9 9 6 19 19 7 10 10 8 11 11 3 7 7 3 15 15 23 24 24 16 17 18 17 18 18 20 21 22 21 22 22 108.4513 124.0863 127.4624 107.7897 124.9962 127.2141 122.001 129.337 108.662 118.2802 121.1342 120.5855 119.922 120.9691 119.1089 121.983 118.4297 119.5873 118.8787 120.6726 120.4488 106.4017 134.6632 118.9351 108.6952 128.0034 123.3003 124.561 120.07 115.369 110.3127 109.8053 110.1912 108.7854 108.9736 108.7357 110.8506 111.4986 110.8475 108.0914 107.3037 108.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 12 12 14 14 2 2 14 14 2 2 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 8 8 3 3 9 9 4 4 19 19 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 2 2 2 2 12 12 12 12 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 5 5 5 5 6 6 6 6 19 19 19 19 19 19 7 7 7 7 8 8 8 8 15 15 15 15 15 15 8 13 8 13 3 15 3 15 23 24 23 24 3 7 3 7 5 9 5 9 2 7 2 7 1 15 1 15 6 19 6 19 7 10 7 10 20 21 22 20 21 22 8 11 8 11 2 3 2 3 16 17 18 16 17 18 -0.0368 179.939 179.961 -0.0631 0.065 179.6848 -179.9327 -0.3129 179.9409 -0.0607 -0.0617 179.9367 -0.0037 -179.9696 -179.9789 0.0552 -0.0277 179.9415 -179.992 -0.0228 -179.9271 0.0452 0.0438 -179.9839 179.9008 0.2593 -0.0673 -179.7088 -0.0028 179.9916 -179.9722 0.0222 0.0158 179.9982 -179.9787 0.0037 -120.6091 -0.134 120.3378 59.3854 179.8604 -59.6677 0.0018 179.9937 -179.9804 0.0115 179.9313 -0.0313 -0.0606 179.9768 -118.318 1.5677 121.3159 61.2511 -178.8632 -59.115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 38 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00454 0.00657 0.00743 0.01528 0.01576 0.01896 0.01985 0.02036 0.02084 0.02109 0.02196 0.02224 0.02256 0.02366 0.03121 0.06371 0.07107 0.07247 0.07689 0.07868 0.14910 0.15812 0.15897 0.15996 0.15999 0.16002 0.16003 0.16079 0.16352 0.16836 0.17182 0.20427 0.20858 0.22407 0.23483 0.23818 0.24060 0.24900 0.25064 0.25942 0.27061 0.31749 0.33317 0.34367 0.34370 0.34637 0.34801 0.35070 0.35348 0.35447 0.35504 0.35709 0.36083 0.36887 0.38759 0.39281 0.40867 0.41952 0.43545 0.43870 0.45658 0.48058 0.49405 0.51511 0.59400 -6.82402875e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 2.62112 2.64340 2.87838 2.66937 2.03926 2.65864 2.67043 2.58126 2.60570 2.04806 2.68569 2.84546 2.59201 2.05075 2.66201 2.04922 2.74198 3.34608 3.35170 2.06110 2.06030 2.05546 2.06706 2.06249 2.06711 1.88185 2.16086 2.24044 1.88853 2.18152 2.21313 2.11546 2.27292 1.89481 2.06941 2.12286 2.09091 2.09772 2.10958 2.07589 2.12392 2.06835 2.09091 2.07464 2.10931 2.09924 1.85974 2.33822 2.08523 1.89984 2.21372 2.16962 2.18460 2.08561 2.01297 1.93704 1.93454 1.90048 1.90557 1.89394 1.89124 1.93362 1.94739 1.93336 1.88720 1.87261 1.88711 -0.00137 -3.14123 3.13170 -0.00815 0.00159 -3.13559 -3.13098 0.01503 -3.11641 0.02178 0.01484 -3.13015 0.00066 -3.14112 3.14047 -0.00130 -0.00092 3.13872 3.14099 -0.00256 -3.14102 0.00072 0.00032 -3.14112 3.14014 -0.00573 -0.00118 3.13614 0.00035 -3.14156 -3.13933 0.00195 0.00043 3.14148 -3.14085 0.00020 -2.10523 -0.00153 2.10187 1.03605 3.13975 -1.04004 -0.00063 3.14120 3.14152 0.00016 -3.14133 0.00006 0.00003 3.14142 -1.09608 1.02455 3.10341 2.05057 -2.11199 -0.03312 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -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 0.00001 -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 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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 -0.00001 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 0.00005 0.00004 -0.00001 -0.00005 -0.00005 -0.00010 -0.00014 -0.00011 -0.00008 -0.00005 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00005 0.00000 0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00017 0.00018 0.00018 0.00012 0.00013 0.00013 -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 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00000 -0.00000 0.00001 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 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00005 0.00002 -0.00003 -0.00006 -0.00004 0.00003 0.00004 0.00012 0.00011 0.00014 0.00002 0.00004 -0.00003 -0.00003 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00005 0.00002 -0.00005 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00008 -0.00008 -0.00008 -0.00008 -0.00008 -0.00008 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00005 0.00002 0.00004 0.00013 0.00010 0.00012 -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 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00005 0.00002 0.00002 -0.00001 -0.00005 -0.00002 -0.00001 0.00002 -0.00003 0.00003 -0.00007 -0.00001 -0.00004 -0.00003 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00022 0.00020 0.00022 0.00026 0.00023 0.00025 2.62112 2.64341 2.87839 2.66937 2.03926 2.65864 2.67042 2.58126 2.60570 2.04807 2.68569 2.84546 2.59201 2.05075 2.66201 2.04922 2.74198 3.34606 3.35170 2.06110 2.06031 2.05546 2.06706 2.06249 2.06711 1.88186 2.16088 2.24041 1.88853 2.18152 2.21313 2.11546 2.27292 1.89481 2.06941 2.12286 2.09092 2.09772 2.10959 2.07588 2.12392 2.06835 2.09092 2.07464 2.10931 2.09924 1.85974 2.33821 2.08523 1.89984 2.21374 2.16960 2.18460 2.08561 2.01298 1.93704 1.93455 1.90049 1.90555 1.89394 1.89126 1.93362 1.94739 1.93336 1.88721 1.87261 1.88711 -0.00132 -3.14121 3.13172 -0.00816 0.00154 -3.13561 -3.13099 0.01505 -3.11644 0.02181 0.01477 -3.13017 0.00062 -3.14115 3.14047 -0.00130 -0.00092 3.13872 3.14097 -0.00257 -3.14101 0.00072 0.00034 -3.14111 3.14016 -0.00574 -0.00116 3.13613 0.00035 -3.14155 -3.13933 0.00195 0.00043 3.14147 -3.14086 0.00018 -2.10530 -0.00160 2.10180 1.03598 3.13968 -1.04011 -0.00063 3.14119 3.14152 0.00016 -3.14134 0.00006 0.00003 3.14143 -1.09585 1.02474 3.10363 2.05083 -2.11176 -0.03287 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000494 0.000081 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.036302e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 14 14 15 15 15 19 19 19 2 12 14 8 13 4 8 12 5 9 6 19 7 10 8 11 15 23 24 16 17 18 20 21 22 1.387 1.3988 1.5232 1.4126 1.0791 1.4069 1.4131 1.3659 1.3789 1.0838 1.4212 1.5058 1.3716 1.0852 1.4087 1.0844 1.451 1.7707 1.7736 1.0907 1.0903 1.0877 1.0938 1.0914 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 3 1 1 23 12 12 12 16 16 17 5 5 5 20 20 21 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 12 14 14 8 13 13 8 12 12 5 9 9 6 19 19 7 10 10 8 11 11 3 7 7 3 15 15 23 24 24 16 17 18 17 18 18 20 21 22 21 22 22 107.8223 123.808 128.3676 108.2049 124.9922 126.8029 121.2067 130.2288 108.5645 118.5685 121.6309 119.8005 120.1903 120.8701 118.9395 121.6915 118.5079 119.8006 118.8681 120.8544 120.2775 106.5553 133.9699 119.4748 108.8529 126.8367 124.3099 125.1681 119.4967 115.335 110.9843 110.8412 108.8897 109.181 108.5148 108.3603 110.7885 111.577 110.7733 108.1288 107.2926 108.1234 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 14 14 2 2 14 14 2 2 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 8 8 3 3 9 9 4 4 19 19 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 2 2 2 2 12 12 12 12 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 5 5 5 5 6 6 6 6 19 19 19 19 19 19 7 7 7 7 8 8 8 8 15 15 15 15 15 8 13 8 13 3 15 3 15 23 24 23 24 3 7 3 7 5 9 5 9 2 7 2 7 1 15 1 15 6 19 6 19 7 10 7 10 20 21 22 20 21 22 8 11 8 11 2 3 2 3 16 17 18 16 17 -0.0786 -179.9791 179.4333 -0.4671 0.091 -179.6561 -179.3918 0.8611 -178.5572 1.2481 0.8502 -179.3445 0.0378 -179.9728 179.9359 -0.0746 -0.0525 179.8356 179.9652 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= 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 7 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 5 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 17 No pseudopotential on this center. 24 17 No pseudopotential on this center. 24 24 24 1.00e+00 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152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|24 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2 1.10442 0.88479 0.23816 0.20599 0.18778 0.74678 0.54424 0.49260 0.47784 0.44728 0.17111 0.05718 0.40031 -0.06710 0.19401 -0.04191 -0.01475 0.00549 0.01028 0.01336 0.02345 0.02216 1.10442 0.88461 0.23358 0.23341 0.17070 0.75567 0.52641 0.52536 0.43311 0.43732 0.15587 0.25021 0.36358 -0.82292 0.03930 -0.13185 0.05361 0.00412 0.01017 0.00739 0.01885 0.01832 1.10443 0.88468 0.21696 0.24152 0.17680 0.76087 0.50372 0.53734 0.45704 0.37396 0.07372 0.07010 0.33596 0.78709 0.31251 0.78515 0.06153 0.00623 0.01743 0.01686 0.02423 0.03307 1.10433 0.88471 0.23424 0.22712 0.18316 0.74769 0.52149 0.51760 0.46244 0.43458 0.25048 0.18715 0.39377 0.22229 0.16864 0.65215 0.01578 0.00401 0.00645 0.00824 0.01782 0.01941 1.10449 0.88484 0.23817 0.22497 0.16377 0.76118 0.53456 0.52612 0.42206 0.40253 0.20124 0.21220 0.34916 -0.30608 -0.18362 0.00732 -0.01659 0.00409 0.01316 0.01001 0.02323 0.02349 1.10437 0.88473 0.22645 0.23793 0.17649 0.75039 0.51683 0.52764 0.44845 0.46473 0.24898 0.14919 0.38594 0.32089 0.13817 -0.27851 0.02048 0.00387 0.00438 0.00966 0.01743 0.02110 1.10443 0.88467 0.22982 0.24065 0.16631 0.75621 0.52419 0.53513 0.42674 0.45461 0.20778 0.16143 0.35165 0.27772 -0.00025 -0.12062 0.04324 0.00377 0.00649 0.01063 0.01651 0.02287 1.10429 0.88476 0.23527 0.22953 0.18264 0.75118 0.52699 0.52551 0.47226 0.38785 0.20071 0.21002 0.38626 -1.12423 -0.28722 -0.11677 -0.07796 0.00464 0.01088 0.01088 0.01967 0.02824 0.27187 0.49291 0.06787 -0.00805 0.01113 0.00838 0.00663 0.27237 0.49247 0.03481 -0.03238 0.01257 0.00595 0.00619 0.27147 0.49577 0.03055 -0.03302 0.01139 0.00764 0.00581 1.09527 0.89600 0.24801 0.24719 0.30447 0.84101 0.57657 0.57542 0.67667 0.67804 0.32313 0.35072 0.56578 -0.29661 -0.15369 -0.16410 -0.06676 0.00262 0.00577 0.00667 0.01149 0.01241 0.27043 0.48107 0.03829 -0.02029 0.00720 0.01241 0.00623 1.13298 0.85447 0.16345 0.18662 0.06852 0.67428 0.41791 0.44632 0.21408 0.25024 -0.01657 0.11230 0.16130 -0.00701 0.03008 0.05858 0.06593 0.00964 0.02982 0.02631 0.05847 0.05853 1.10432 0.88493 0.18600 0.22453 0.22921 0.73651 0.46385 0.52820 0.54295 0.48100 0.16837 0.32567 0.34211 0.13580 -0.01568 -0.01036 0.00005 0.01123 0.02004 0.00426 0.01653 0.00975 0.27247 0.47164 0.03427 0.01454 0.00616 0.00528 0.01014 0.27255 0.47085 0.04118 0.01755 0.00526 0.00578 0.01064 0.27248 0.48544 0.05069 0.00923 0.00352 0.01384 0.00545 1.10424 0.88501 0.22109 0.20708 0.21875 0.73211 0.52133 0.50714 0.52126 0.48938 0.35420 0.20344 0.34847 0.06520 0.05047 -0.02570 -0.00260 0.00806 0.00896 0.00794 0.00927 0.01007 0.26958 0.48135 0.03786 0.00237 0.00679 0.00546 0.01048 0.27156 0.48504 0.05258 -0.01331 0.01085 0.00669 0.00519 0.26957 0.48137 0.03766 0.00234 0.00763 0.00529 0.00981 0.77752 1.18742 0.89453 1.08830 0.99169 1.05788 -0.07975 -0.02991 -0.07812 -0.08043 1.54739 1.54064 1.54276 0.41861 0.43123 0.42752 0.32994 0.39765 0.37240 0.84352 1.07052 1.02660 0.22983 0.53355 0.53030 0.00284 0.00337 0.00011 0.00891 0.00331 0.77752 1.18743 0.89446 1.08844 0.99156 1.05820 -0.07390 -0.07731 -0.01550 -0.07588 1.54193 1.54627 1.54261 0.42883 0.42070 0.42783 0.38449 0.34101 0.37386 1.02793 0.88219 1.03237 0.47669 0.29648 0.52492 0.00282 0.00061 0.00293 0.00543 0.00657 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C C C C C C C C H H H N H B C H H H C H H H Cl Cl -0.103504 0.728750 -1.781210 -1.263548 0.399718 -0.379628 -0.303986 1.434580 0.149251 0.208027 0.210395 0.263904 0.204660 0.003744 -0.389269 0.185502 0.176190 0.159347 -0.445180 0.186116 0.181408 0.186335 0.009881 -0.021483 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 54 55 56 57 58 59 60 61 62 63 O O O O O V V V V V -0.411952 -0.394465 -0.371792 -0.306790 -0.292473 -0.015814 0.038505 0.048235 0.049616 0.060200 2.132678 2.508062 1.189453 1.288147 1.363708 1.309596 0.145533 0.129975 0.176244 1.157285 1.383184827734D+03 -0.1932 3.8104 -0.0901 3.8163 -88.8881 -96.8572 -99.2657 -0.8428 -0.7111 -0.9119 6.1156 -1.8535 -4.2621 -0.8428 -0.7111 -0.9119 378.2128 140.9176 39.3393 116.9767 38.6506 16.3202 156.5943 20.5479 13.2975 -0.0519 -3074.1481 -3725.0611 -144.3389 613.5263 -30.0785 600.9167 -33.1124 -15.4932 -19.5073 -1085.2233 -633.6004 -653.7054 -8.3060 -3.9363 234.1917 0 -1387.1747065 5.03E-9 2.497E-6 4.5467929,-1.3780591,-3.1687337,-0.6266205,-0.5286987,-0.6779959 C01 [X(C10H10B1Cl2N1)] -0.0759984 1.4991101 -0.0354496 -0.000007108 -0.000004907 -0.000005106 0.000001059 0.000002388 0.000002359 0.000000118 -0.000000916 0.000000595 -0.000001008 0.000001245 0.000000542 0.000000891 -0.000000612 0.000001253 -0.000001615 -0.000003162 0.000001937 -0.000001704 -0.000000533 0.000000400 0.000002441 -0.000000483 -0.000002317 -0.000000924 0.000000295 0.000000532 -0.000000545 -0.000001568 0.000002568 0.000001061 -0.000002327 0.000001228 0.000003529 0.000000828 0.000000005 0.000002008 -0.000001209 -0.000000433 0.000009661 0.000002687 -0.000000748 -0.000000858 0.000006768 -0.000001783 0.000002270 -0.000000976 -0.000002301 0.000000198 0.000001619 -0.000001009 -0.000001334 0.000001951 -0.000000434 -0.000002655 -0.000000850 0.000002469 -0.000002277 -0.000001741 0.000002294 -0.000002411 -0.000000283 0.000002431 -0.000002292 -0.000000891 0.000002242 -0.000001469 0.000002093 -0.000003155 0.000002965 0.000000584 -0.000003569 215.83069999999998 AuxInfo=1/0/N:19,15,6,7,4,2,5,8,3,1,14,23,24,12/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:24nC3C3C3C3C3C3C3C3HHHNHBCHHHCHHHClCl/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s5;s19;s19;s19;s14;s14;/rC:-1.0986,-1.2331,-.1478;-2.4821,-1.2663,-.0544;-1.8187,.8974,-.145;-1.9412,2.2988,-.1657;-3.2023,2.8516,-.0925;-4.3459,2.0131,.0019;-4.2371,.6459,.0237;-2.9562,.0643,-.0505;-1.0734,2.9442,-.2353;-5.3252,2.4771,.0581;-5.1189,.0189,.0964;-.7054,.1082,-.204;-3.0769,-2.1647,.0058;-.2204,-2.4774,-.1681;.6504,.6134,-.3131;1.2434,.3318,.5579;1.1343,.2345,-1.2136;.618,1.699,-.3725;-3.3934,4.3451,-.1105;-3.8993,4.6827,.7987;-2.4398,4.8709,-.1837;-4.0143,4.6466,-.9591;1.5484,-2.4761,-.2496;-.9759,-4.0807,-.1019; Gaussian 16 GINC-IRENE6218 PENASFRA cl_indole AS64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215.83069999999998 AuxInfo=1/0/N:19,15,6,7,4,2,5,8,3,1,14,23,24,12/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:24nC3C3C3C3C3C3C3C3HHHNHBCHHHCHHHClCl/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s5;s19;s19;s19;s14;s14;/rC:-1.0986,-1.2331,-.1478;-2.4821,-1.2663,-.0544;-1.8187,.8974,-.145;-1.9412,2.2988,-.1657;-3.2023,2.8516,-.0925;-4.3459,2.0131,.0019;-4.2371,.6459,.0237;-2.9562,.0643,-.0505;-1.0734,2.9442,-.2353;-5.3252,2.4771,.0581;-5.1189,.0189,.0964;-.7054,.1082,-.204;-3.0769,-2.1647,.0058;-.2204,-2.4774,-.1681;.6504,.6134,-.3131;1.2434,.3318,.5579;1.1343,.2345,-1.2136;.618,1.699,-.3725;-3.3934,4.3451,-.1105;-3.8993,4.6827,.7987;-2.4398,4.8709,-.1837;-4.0143,4.6466,-.9591;1.5484,-2.4761,-.2496;-.9759,-4.0807,-.1019; cl_indole Redundant internal coordinates found in file. (old form). 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 R24 R25 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 14 14 15 15 15 19 19 19 2 12 14 8 13 4 8 12 5 9 6 19 7 10 8 11 15 23 24 16 17 18 20 21 22 1.387 1.3988 1.5232 1.4126 1.0791 1.4069 1.4131 1.3659 1.3789 1.0838 1.4212 1.5058 1.3716 1.0852 1.4087 1.0844 1.451 1.7707 1.7736 1.0907 1.0903 1.0877 1.0938 1.0914 1.0939 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 3 1 1 23 12 12 12 16 16 17 5 5 5 20 20 21 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 12 14 14 8 13 13 8 12 12 5 9 9 6 19 19 7 10 10 8 11 11 3 7 7 3 15 15 23 24 24 16 17 18 17 18 18 20 21 22 21 22 22 107.8223 123.808 128.3676 108.2049 124.9922 126.8029 121.2067 130.2288 108.5645 118.5685 121.6309 119.8005 120.1903 120.8701 118.9395 121.6915 118.5079 119.8006 118.8681 120.8544 120.2775 106.5553 133.9699 119.4748 108.8529 126.8367 124.3099 125.1681 119.4967 115.335 110.9843 110.8412 108.8897 109.181 108.5148 108.3603 110.7885 111.577 110.7733 108.1288 107.2926 108.1234 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 12 12 14 14 2 2 14 14 2 2 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 8 8 3 3 9 9 4 4 19 19 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 2 2 2 2 12 12 12 12 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 5 5 5 5 6 6 6 6 19 19 19 19 19 19 7 7 7 7 8 8 8 8 15 15 15 15 15 15 8 13 8 13 3 15 3 15 23 24 23 24 3 7 3 7 5 9 5 9 2 7 2 7 1 15 1 15 6 19 6 19 7 10 7 10 20 21 22 20 21 22 8 11 8 11 2 3 2 3 16 17 18 16 17 18 -0.0786 -179.9791 179.4333 -0.4671 0.091 -179.6561 -179.3918 0.8611 -178.5572 1.2481 0.8502 -179.3445 0.0378 -179.9728 179.9359 -0.0746 -0.0525 179.8356 179.9652 -0.1468 -179.9674 0.0414 0.0184 -179.9729 179.9166 -0.3284 -0.0674 179.6875 0.0198 -179.9983 -179.8703 0.1115 0.0246 179.9935 -179.9576 0.0113 -120.6206 -0.0876 120.4281 59.3614 179.8944 -59.5899 -0.0359 179.9775 179.9957 0.009 -179.9852 0.0032 0.0016 179.9899 -62.8005 58.7022 177.8125 117.4892 -121.008 -1.8978 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00055 0.00132 0.00393 0.00623 0.01106 0.01146 0.01518 0.01583 0.01797 0.01929 0.02006 0.02118 0.02510 0.02949 0.03299 0.04117 0.05621 0.05838 0.06109 0.06199 0.06491 0.10180 0.11162 0.11684 0.12152 0.12387 0.12397 0.13193 0.14517 0.14599 0.15578 0.17093 0.17807 0.18323 0.18853 0.18913 0.19688 0.20280 0.21015 0.22116 0.23499 0.26084 0.27218 0.31138 0.32236 0.32640 0.33621 0.34068 0.34151 0.34303 0.34648 0.35444 0.35776 0.36121 0.36288 0.36681 0.37223 0.38268 0.39863 0.41617 0.41934 0.43276 0.49287 0.50634 0.52493 0.54137 Angle between quadratic step and forces= 79.80 degrees. 1 2 0.00026846 0.00000010 0.00000010 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 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 2.62112 2.64340 2.87838 2.66937 2.03926 2.65864 2.67043 2.58126 2.60570 2.04806 2.68569 2.84546 2.59201 2.05075 2.66201 2.04922 2.74198 3.34608 3.35170 2.06110 2.06030 2.05546 2.06706 2.06249 2.06711 1.88185 2.16086 2.24044 1.88853 2.18152 2.21313 2.11546 2.27292 1.89481 2.06941 2.12286 2.09091 2.09772 2.10958 2.07589 2.12392 2.06835 2.09091 2.07464 2.10931 2.09924 1.85974 2.33822 2.08523 1.89984 2.21372 2.16962 2.18460 2.08561 2.01297 1.93704 1.93454 1.90048 1.90557 1.89394 1.89124 1.93362 1.94739 1.93336 1.88720 1.87261 1.88711 -0.00137 -3.14123 3.13170 -0.00815 0.00159 -3.13559 -3.13098 0.01503 -3.11641 0.02178 0.01484 -3.13015 0.00066 -3.14112 3.14047 -0.00130 -0.00092 3.13872 3.14099 -0.00256 -3.14102 0.00072 0.00032 -3.14112 3.14014 -0.00573 -0.00118 3.13614 0.00035 -3.14156 -3.13933 0.00195 0.00043 3.14148 -3.14085 0.00020 -2.10523 -0.00153 2.10187 1.03605 3.13975 -1.04004 -0.00063 3.14120 3.14152 0.00016 -3.14133 0.00006 0.00003 3.14142 -1.09608 1.02455 3.10341 2.05057 -2.11199 -0.03312 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00004 -0.00003 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00004 0.00003 0.00004 0.00002 -0.00004 0.00002 -0.00004 0.00002 -0.00003 0.00001 -0.00004 0.00000 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00004 0.00002 -0.00003 0.00002 0.00008 0.00001 0.00007 -0.00002 -0.00003 -0.00008 -0.00009 -0.00088 -0.00086 -0.00088 -0.00082 -0.00079 -0.00082 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00003 0.00023 0.00020 0.00023 0.00029 0.00026 0.00029 -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 -0.00002 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00004 -0.00003 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00004 0.00003 0.00004 0.00002 -0.00004 0.00002 -0.00004 0.00002 -0.00003 0.00001 -0.00004 0.00000 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00004 0.00002 -0.00003 0.00002 0.00008 0.00001 0.00007 -0.00002 -0.00003 -0.00008 -0.00009 -0.00088 -0.00086 -0.00088 -0.00082 -0.00079 -0.00082 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00003 0.00023 0.00020 0.00023 0.00029 0.00026 0.00029 2.62112 2.64342 2.87839 2.66936 2.03926 2.65865 2.67042 2.58126 2.60569 2.04806 2.68570 2.84546 2.59201 2.05075 2.66202 2.04922 2.74198 3.34606 3.35170 2.06110 2.06031 2.05546 2.06706 2.06249 2.06711 1.88185 2.16089 2.24040 1.88853 2.18152 2.21313 2.11545 2.27292 1.89481 2.06941 2.12286 2.09091 2.09772 2.10959 2.07588 2.12392 2.06835 2.09092 2.07464 2.10931 2.09923 1.85974 2.33821 2.08523 1.89984 2.21373 2.16961 2.18461 2.08560 2.01298 1.93704 1.93455 1.90048 1.90554 1.89395 1.89127 1.93364 1.94739 1.93334 1.88722 1.87261 1.88710 -0.00133 -3.14120 3.13174 -0.00813 0.00155 -3.13557 -3.13101 0.01505 -3.11644 0.02179 0.01480 -3.13015 0.00063 -3.14113 3.14046 -0.00129 -0.00092 3.13873 3.14098 -0.00255 -3.14102 0.00071 0.00033 -3.14113 3.14016 -0.00577 -0.00116 3.13611 0.00036 -3.14148 -3.13932 0.00202 0.00041 3.14145 -3.14093 0.00011 -2.10611 -0.00239 2.10098 1.03523 3.13896 -1.04086 -0.00062 3.14119 3.14153 0.00015 -3.14135 0.00007 0.00003 3.14144 -1.09585 1.02475 3.10364 2.05087 -2.11173 -0.03283 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001428 0.000268 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.214988e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 14 14 15 15 15 19 19 19 2 12 14 8 13 4 8 12 5 9 6 19 7 10 8 11 15 23 24 16 17 18 20 21 22 1.387 1.3988 1.5232 1.4126 1.0791 1.4069 1.4131 1.3659 1.3789 1.0838 1.4212 1.5058 1.3716 1.0852 1.4087 1.0844 1.451 1.7707 1.7736 1.0907 1.0903 1.0877 1.0938 1.0914 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 3 1 1 23 12 12 12 16 16 17 5 5 5 20 20 21 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 14 14 2 2 14 14 2 2 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 8 8 3 3 9 9 4 4 19 19 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 2 2 2 2 12 12 12 12 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 5 5 5 5 6 6 6 6 19 19 19 19 19 19 7 7 7 7 8 8 8 8 15 15 15 15 15 8 13 8 13 3 15 3 15 23 24 23 24 3 7 3 7 5 9 5 9 2 7 2 7 1 15 1 15 6 19 6 19 7 10 7 10 20 21 22 20 21 22 8 11 8 11 2 3 2 3 16 17 18 16 17 -0.0786 -179.9791 179.4333 -0.4671 0.091 -179.6561 -179.3918 0.8611 -178.5572 1.2481 0.8502 -179.3445 0.0378 -179.9728 179.9359 -0.0746 -0.0525 179.8356 179.9652 -0.1468 -179.9674 0.0414 0.0184 -179.9729 179.9166 -0.3284 -0.0674 179.6875 0.0198 -179.9983 -179.8703 0.1115 0.0246 179.9935 -179.9576 0.0113 -120.6206 -0.0876 120.4281 59.3614 179.8944 -59.5899 -0.0359 179.9775 179.9957 0.009 -179.9852 0.0032 0.0016 179.9899 -62.8005 58.7022 177.8125 117.4892 -121.008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.387037 0.000000 2.248862 2.264916 0.000000 3.631011 3.607604 1.406893 0.000000 4.594901 4.180596 2.395001 1.378875 0.000000 4.593952 3.772405 2.766362 2.427356 1.421207 0.000000 3.661983 2.596680 2.437263 2.835297 2.439138 1.371632 0.000000 2.267916 1.412568 1.413129 2.456925 2.798465 2.394043 1.408676 0.000000 4.178285 4.443631 2.180199 1.083789 2.135716 3.410652 3.918990 3.445776 0.000000 5.627818 4.702071 3.851294 3.396089 2.160958 1.085211 2.130396 3.383146 4.287483 0.000000 4.217804 2.937231 3.423601 3.919685 3.425341 2.140783 1.084402 2.168101 5.003347 2.467131 0.000000 1.398829 2.251282 1.365942 2.515435 3.711238 4.113868 3.579652 2.256504 2.859986 5.198409 4.424604 0.000000 2.192056 1.079131 3.313934 4.608900 5.018857 4.366252 3.040743 2.232987 5.493039 5.157974 2.991065 3.291505 0.000000 1.523175 2.568072 3.734219 5.076731 6.107033 6.100220 5.091746 3.736174 5.488734 7.117447 5.504278 2.630933 2.878804 0.000000 2.548697 3.662361 2.491091 3.094959 4.461121 5.198178 4.899214 3.657664 2.900039 6.270534 5.814290 1.450994 4.659652 3.214412 0.000000 2.903760 4.099791 3.192298 3.812434 5.151417 5.863115 5.515460 4.251931 3.580752 6.928183 6.386702 2.104392 5.020187 3.249800 1.090688 0.000000 2.876737 4.083449 3.209621 3.849444 5.187695 5.888368 5.527394 4.256108 3.629524 6.955006 6.392573 2.102315 4.997721 3.206686 1.090266 1.777546 0.000000 3.405016 4.301705 2.575230 2.636654 4.000167 4.987831 4.983739 3.943473 2.104769 6.009368 5.996167 2.076147 5.359413 4.264621 1.087702 1.768090 1.766030 0.000000 6.031843 5.685181 3.790435 2.509823 1.505754 2.521536 3.796528 4.303462 2.713020 2.692502 4.662134 5.018499 6.518524 7.524465 5.506256 6.168760 6.213995 4.812634 0.000000 6.613325 6.174712 4.421315 3.232203 2.152425 2.821593 4.124377 4.789587 3.475242 2.728796 4.871479 5.668567 6.942074 8.107786 6.204441 6.740645 7.012338 5.538933 1.093843 0.000000 6.249668 6.138709 4.021940 2.620049 2.160379 3.440172 4.596057 4.836096 2.362583 3.756892 5.549536 5.068718 7.066937 7.676162 5.262348 5.892353 5.943978 4.409812 1.091424 1.769362 0.000000 6.612813 6.174797 4.420353 3.230970 2.152253 2.822918 4.125620 4.789804 3.474275 2.731256 4.873310 5.667059 6.942862 8.109879 6.200233 6.968652 6.785176 5.521757 1.093866 1.761923 1.769319 0.000000 2.926123 4.212678 4.767489 5.914736 7.139919 7.413387 6.579804 5.175443 6.021132 8.477984 7.127264 3.429332 4.642777 1.770669 3.218004 2.937573 2.906579 4.279297 8.424335 9.056774 8.359937 9.065266 0.000000 2.850654 3.192431 5.049113 6.452419 7.281056 6.964278 5.743862 4.594056 7.026878 7.870663 5.831864 4.198862 2.845445 1.773643 4.972356 4.983051 4.930526 6.001565 8.765732 9.281951 9.070871 9.280707 2.994796 0.000000 1.2673762 0.2812562 0.2308499 1 -1387.17470645 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 2.58D-14 1.33D-09 XBig12= 1.13D+02 6.11D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 2.58D-14 1.33D-09 XBig12= 1.26D+01 4.38D-01. 72 vectors produced by pass 2 Test12= 2.58D-14 1.33D-09 XBig12= 3.64D-01 1.19D-01. 72 vectors produced by pass 3 Test12= 2.58D-14 1.33D-09 XBig12= 3.93D-03 1.15D-02. 72 vectors produced by pass 4 Test12= 2.58D-14 1.33D-09 XBig12= 4.38D-05 7.46D-04. 72 vectors produced by pass 5 Test12= 2.58D-14 1.33D-09 XBig12= 4.57D-07 8.14D-05. 72 vectors produced by pass 6 Test12= 2.58D-14 1.33D-09 XBig12= 3.89D-09 6.60D-06. 37 vectors produced by pass 7 Test12= 2.58D-14 1.33D-09 XBig12= 2.44D-11 4.81D-07. 4 vectors produced by pass 8 Test12= 2.58D-14 1.33D-09 XBig12= 1.43D-13 2.61D-08. 3 vectors produced by pass 9 Test12= 2.58D-14 1.33D-09 XBig12= 8.26D-16 2.10D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 548 with 75 vectors. Isotropic polarizability for W= 0.000000 201.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 54 55 56 57 58 59 60 61 62 63 O O O O O V V V V V -0.411952 -0.394465 -0.371792 -0.306790 -0.292473 -0.015814 0.038505 0.048235 0.049616 0.060200 2.132678 2.508062 1.189453 1.288147 1.363708 1.309596 0.145533 0.129975 0.176244 1.157285 1.383184827467D+03 PT25114.200S Mon Jun 5 15:05:17 2023 -10.31571 -10.30752 -10.29761 -10.29647 -10.29408 -10.29192 -10.28656 -10.28303 -9.59606 -9.59122 -7.34262 -7.33786 -7.33731 -7.33564 -7.33236 -7.33089 -6.95311 -1.10393 -0.96664 -0.96210 -0.92776 -0.91665 -0.86159 -0.85776 -0.79899 -0.78516 -0.71804 -0.68947 -0.67043 -0.62805 -0.59514 -0.58214 -0.56623 -0.55519 -0.54066 -0.52678 -0.51882 -0.51420 -0.50303 -0.48807 -0.48456 -0.47836 -0.46958 -0.46354 -0.44713 -0.42732 -0.41739 -0.41208 -0.41195 -0.39447 -0.37179 -0.30679 -0.29247 -0.01581 0.03850 0.04823 0.04962 0.06020 0.06491 0.06565 0.06685 0.07575 0.07860 0.08633 0.08844 0.08983 0.09681 0.10316 0.10957 0.11762 0.12335 0.13191 0.13381 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0.06852 0.67428 0.41791 0.44632 0.21408 0.25024 -0.01657 0.11230 0.16130 -0.00701 0.03008 0.05858 0.06593 0.00964 0.02982 0.02631 0.05847 0.05853 1.10432 0.88493 0.18600 0.22453 0.22921 0.73651 0.46385 0.52820 0.54295 0.48100 0.16837 0.32567 0.34211 0.13580 -0.01568 -0.01036 0.00005 0.01123 0.02004 0.00426 0.01653 0.00975 0.27247 0.47164 0.03427 0.01454 0.00616 0.00528 0.01014 0.27255 0.47085 0.04118 0.01755 0.00526 0.00578 0.01064 0.27248 0.48544 0.05069 0.00923 0.00352 0.01384 0.00545 1.10424 0.88501 0.22109 0.20708 0.21875 0.73211 0.52133 0.50714 0.52126 0.48938 0.35420 0.20344 0.34847 0.06520 0.05047 -0.02570 -0.00260 0.00806 0.00896 0.00794 0.00927 0.01007 0.26958 0.48135 0.03786 0.00237 0.00679 0.00546 0.01048 0.27156 0.48504 0.05258 -0.01331 0.01085 0.00669 0.00519 0.26957 0.48137 0.03766 0.00234 0.00763 0.00529 0.00981 0.77752 1.18742 0.89453 1.08830 0.99169 1.05788 -0.07975 -0.02991 -0.07812 -0.08043 1.54739 1.54064 1.54276 0.41861 0.43123 0.42752 0.32994 0.39765 0.37240 0.84352 1.07052 1.02660 0.22983 0.53355 0.53030 0.00284 0.00337 0.00011 0.00891 0.00331 0.77752 1.18743 0.89446 1.08844 0.99156 1.05820 -0.07390 -0.07731 -0.01550 -0.07588 1.54193 1.54627 1.54261 0.42883 0.42070 0.42783 0.38449 0.34101 0.37386 1.02793 0.88219 1.03237 0.47669 0.29648 0.52492 0.00282 0.00061 0.00293 0.00543 0.00657 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C C C C C C C C H H H N H B C H H H C H H H Cl Cl -0.103504 0.728750 -1.781210 -1.263548 0.399718 -0.379628 -0.303986 1.434580 0.149251 0.208027 0.210395 0.263904 0.204660 0.003744 -0.389269 0.185502 0.176190 0.159347 -0.445180 0.186116 0.181408 0.186335 0.009881 -0.021483 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 12 14 15 19 23 24 C C C C C C C C N B C C Cl Cl -0.103504 0.933410 -1.781210 -1.114297 0.399718 -0.171601 -0.093590 1.434580 0.263904 0.003744 0.131771 0.108679 0.009881 -0.021483 -0.00000 233.610 -56.057 266.009 -6.870 0.210 104.289 216.815 -25.847 220.934 -5.903 -0.485 114.015 -0.0018 -0.0015 -0.0011 4.7511 6.1036 8.0163 26.4189 56.8882 87.1020 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.1962 56.8843 87.0982 118.6430 128.4848 174.4729 203.4466 214.3570 240.6904 270.9886 293.0756 340.4616 360.7688 387.2576 440.7964 496.5189 504.6870 566.1077 580.6020 619.7493 663.6220 702.0604 764.9784 772.1781 817.1843 846.3252 867.5837 877.9474 905.4572 929.7015 976.9922 992.5459 1032.8326 1066.9328 1132.3753 1147.0869 1157.3901 1183.8280 1204.4780 1239.6805 1280.7338 1359.0688 1381.9439 1401.9206 1418.5937 1427.1799 1465.9259 1483.3416 1490.3427 1497.9242 1503.5760 1524.1112 1543.3434 1565.0262 1632.2779 1700.0013 3044.3974 3074.2598 3108.9197 3134.1187 3147.9375 3179.1970 3183.3082 3203.0282 3205.5057 3265.3556 6.7865 5.3029 1.0509 8.3399 3.3364 3.7358 1.1580 11.1559 6.3928 3.8605 3.2602 4.1400 8.6709 3.7216 3.0342 5.4693 6.7399 3.7238 5.7487 3.2355 4.4738 5.4311 6.8235 3.3526 1.3248 4.7064 1.3812 1.6722 7.2856 5.4115 2.2277 1.3156 1.5862 1.5532 1.9306 1.3073 1.5176 1.4747 2.1766 2.4355 2.1569 2.4074 3.6895 4.7227 1.3132 5.2283 1.5967 1.0420 1.1309 1.0914 1.9565 1.2224 3.8535 4.1883 6.6297 6.8237 1.0369 1.0350 1.1009 1.1023 1.1059 1.1019 1.0879 1.0921 1.0953 1.0970 0.0027 0.0101 0.0047 0.0692 0.0325 0.0670 0.0282 0.3020 0.2182 0.1670 0.1650 0.2827 0.6649 0.3288 0.3474 0.7944 1.0115 0.7031 1.1418 0.7322 1.1608 1.5772 2.3526 1.1778 0.5212 1.9861 0.6125 0.7594 3.5193 2.7559 1.2528 0.7636 0.9969 1.0417 1.4586 1.0135 1.1977 1.2177 1.8605 2.2053 2.0845 2.6199 4.1515 5.4687 1.5570 6.2743 2.0216 1.3508 1.4800 1.4429 2.6061 1.6730 5.4079 6.0441 10.4071 11.6190 5.6621 5.7634 6.2694 6.3795 6.4567 6.5616 6.4954 6.6013 6.6309 6.8918 0.4551 0.0149 0.5914 0.3256 2.0623 3.1526 0.1415 1.4162 0.7567 0.0621 1.8556 0.0045 0.7832 1.2247 14.4985 20.2968 0.8315 17.2440 2.8623 11.6395 9.0930 22.4051 20.4353 2.0960 23.0839 39.0440 29.9619 17.5380 311.1004 286.3762 40.9214 0.5176 60.0508 5.1791 31.9577 0.3306 263.4176 190.6740 72.4832 19.7073 19.0990 22.1059 9.7783 50.3193 9.7601 369.4505 56.8545 9.3454 3.3194 24.7188 89.8498 23.3064 279.2867 89.9833 21.1260 129.2879 42.2181 48.6635 16.1445 20.6353 14.5534 8.3292 8.1391 23.6247 14.4325 0.3639 -0.00 -0.00 -0.06 0.00 -0.00 0.04 -0.00 -0.00 -0.05 -0.00 -0.00 -0.08 0.00 0.00 0.02 0.01 0.00 0.14 0.01 0.00 0.16 0.00 0.00 0.06 -0.01 -0.01 -0.16 0.02 0.01 0.21 0.02 0.01 0.25 -0.01 -0.00 -0.12 0.01 0.00 0.11 -0.00 -0.00 -0.00 -0.02 -0.01 -0.32 0.06 0.16 -0.32 -0.10 -0.16 -0.29 -0.05 -0.02 -0.52 0.00 0.00 0.00 0.09 0.02 0.04 -0.00 -0.00 -0.10 -0.08 -0.02 0.05 0.01 0.01 0.28 -0.01 -0.00 -0.18 -0.01 -0.00 -0.16 -0.01 -0.01 -0.20 -0.01 -0.00 -0.12 0.00 -0.00 0.02 0.01 0.00 0.10 0.00 -0.00 0.00 -0.01 -0.00 -0.14 -0.01 -0.00 -0.17 0.01 -0.00 0.09 0.00 0.00 0.05 -0.01 -0.00 -0.19 -0.01 -0.00 -0.14 -0.01 -0.01 -0.22 -0.00 -0.00 -0.01 -0.01 -0.00 -0.14 -0.02 0.07 -0.11 0.01 -0.06 -0.11 -0.02 -0.01 -0.23 0.02 0.01 0.32 0.11 -0.12 0.42 0.02 0.00 0.31 -0.05 0.14 0.42 0.00 0.00 0.05 0.01 0.00 0.17 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.03 0.00 0.00 0.03 0.00 0.00 0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.04 0.00 0.00 0.03 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.03 0.01 0.01 -0.04 -0.02 -0.01 -0.03 -0.01 -0.00 -0.05 0.00 0.00 -0.02 -0.51 -0.03 -0.29 0.04 0.01 0.53 0.48 0.02 -0.36 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.16 -0.10 0.04 -0.17 -0.04 0.03 -0.07 -0.07 0.03 0.05 -0.07 0.03 0.10 0.04 -0.01 0.04 0.12 -0.04 -0.07 0.11 -0.03 -0.11 -0.01 0.02 0.10 -0.14 0.05 0.07 0.19 -0.08 -0.13 0.19 -0.05 -0.11 -0.11 0.05 -0.20 -0.03 0.02 -0.07 -0.04 0.02 -0.11 -0.11 -0.03 -0.05 -0.13 -0.08 -0.17 -0.07 -0.08 -0.12 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