Gaussian 16 GINC-C205-30 UVIQOSKI dodh-1-soptimization ES64L-G16RevC.01 17-May-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 26 26 61 61 263 (5D, 7F) def2SVP 72 72 C1[X(C6H14Cl2MoO3)] C1[X(C6H14Cl2MoO3)] UB3PW91 def2SVP FOpt #UB3PW91/Def2SVP Opt=CalcFC SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) POP=None guess=(mix, always) 286.9084 0 1 AuxInfo=1/1/N:7,19,11,23,6,5,15,17;2;4;1;3/E:(1,2,3,4)(5,6)(7,8);;;;/rA:26MoClO1ClCCCHHHCHHHO3HO3HCHHHCHHH/rB:s1;s1;s1;;s5;s6;s7;s7;s7;s5;s11;s11;s11;s1s6;s15;s1s5;s17;s6;s19;s19;s19;s5;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g16.exe /opt/cesga/2020/software/Core/g16/c1/l1.exe "/mnt/lustre/scratch/nvme/SLURM/2863980/uviqoski.aC05gvDZkd/Gau-2416916.inp" -scrdir="/mnt/lustre/scratch/nvme/SLURM/2863980/uviqoski.aC05gvDZkd/" Mem=211Gb NProcShared=64 Chk=dodh-1-s.chk #UB3PW91/Def2SVP Opt=CalcFC SCF=tight gfinput Integral(SuperFineGrid) 1/10=4,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=10,25=1,30=1,70=2201,71=2,72=158,74=-6,75=-7,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,32=2,38=5,53=158/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 7/10=1,25=1/1,2,3,16 1/10=4,18=20,19=15,26=6/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,70=2205,71=1,72=158,74=-6,75=-7,116=2/1,2,3 4/13=-1/1 5/5=2,32=2,38=5,53=158/2 7//1,2,3,16 1/18=20,19=15,26=6/3(-5) 2/9=110/2 99/9=1/99 dodh-1-s optimization Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 1 5 5 5 5 6 6 6 7 7 7 11 11 11 15 17 19 19 19 23 23 23 2 3 4 15 17 6 11 17 23 7 15 19 8 9 10 12 13 14 16 18 20 21 22 24 25 26 2.4028 1.6508 2.3902 2.1442 2.1217 1.533 1.5107 1.4502 1.54 1.5163 1.4532 1.54 1.1004 1.1012 1.0992 1.1006 1.0991 1.0998 0.9814 0.9768 1.07 1.07 1.07 1.07 1.07 1.07 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 2 2 2 2 3 3 3 4 4 15 6 6 6 11 11 17 5 5 5 7 7 15 6 6 6 8 8 9 5 5 5 12 12 13 1 1 6 1 1 5 6 6 6 20 20 21 5 5 5 24 24 25 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 17 17 17 19 19 19 19 19 19 23 23 23 23 23 23 3 4 15 17 4 15 17 15 17 17 11 17 23 17 23 23 7 15 19 15 19 19 8 9 10 9 10 10 12 13 14 13 14 14 6 16 16 5 18 18 20 21 22 21 22 22 24 25 26 25 26 26 109.5527 92.6973 78.1908 136.6692 111.677 117.8115 112.708 129.9257 80.555 74.2176 115.7212 107.3258 107.4944 111.5344 109.8894 104.1683 115.7801 103.8664 108.1671 110.4756 110.6439 107.4167 110.4551 111.8966 110.4703 107.9769 107.1643 108.7227 112.0403 110.0453 110.0052 108.7368 108.0208 107.8773 117.4293 107.7327 112.892 116.5869 116.8601 115.8096 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2 2 3 3 4 4 17 17 2 2 3 3 4 4 15 15 11 11 11 17 17 17 23 23 23 6 6 6 17 17 17 23 23 23 6 6 11 11 23 23 6 6 6 11 11 11 17 17 17 5 5 5 15 15 15 19 19 19 5 5 7 7 19 19 5 5 5 7 7 7 15 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 23 23 23 23 23 23 23 23 23 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 6 16 6 16 6 16 6 16 5 18 5 18 5 18 5 18 7 15 19 7 15 19 7 15 19 12 13 14 12 13 14 12 13 14 1 18 1 18 1 18 24 25 26 24 25 26 24 25 26 8 9 10 8 9 10 8 9 10 1 16 1 16 1 16 20 21 22 20 21 22 20 21 22 130.0069 1.2448 -123.9551 107.2828 46.4538 -82.3083 -16.2296 -144.9917 -66.3492 76.7058 100.1313 -116.8137 -150.2171 -7.1621 -13.9044 129.1506 -51.5708 -172.8602 73.2184 73.674 -47.6154 -161.5367 -174.785 63.9256 -49.9957 62.8116 -176.0834 -57.3591 -60.244 60.861 179.5853 -175.2424 -54.1374 64.5869 38.9297 -104.5136 166.652 23.2087 -74.8696 141.687 74.5605 -165.4395 -45.4395 -52.1617 67.8383 -172.1617 -171.7604 -51.7604 68.2396 -173.4254 -53.0987 68.1867 -55.7511 64.5757 -174.139 63.072 -176.6013 -55.316 39.5992 165.8727 -85.176 41.0975 154.0567 -79.6698 46.3089 166.3089 -73.6911 174.0991 -65.9009 54.0991 -65.2398 54.7602 174.7602 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 279 A 263 A 462 279 1165.3016857776 26 1.00e+00 60 F Berny optimization. local minimum Step number 13 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00215 0.00285 0.00319 0.00400 0.00531 0.00603 0.00866 0.01212 0.02480 0.03313 0.03668 0.04128 0.04252 0.04304 0.04354 0.04377 0.04453 0.04518 0.04561 0.04686 0.04725 0.05213 0.05541 0.05734 0.06486 0.07124 0.07788 0.08156 0.08369 0.08837 0.09098 0.09619 0.11266 0.12105 0.12156 0.12596 0.12778 0.12952 0.13137 0.13662 0.14173 0.14561 0.14829 0.14946 0.15334 0.16003 0.16313 0.17927 0.18115 0.21329 0.25854 0.27066 0.28606 0.28863 0.30416 0.33049 0.34394 0.34438 0.34754 0.34820 0.34859 0.35219 0.36712 0.40026 0.40774 0.40917 0.41030 0.41093 0.41250 0.46035 0.48581 0.59788 -2.25564493e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 4.54869 3.12264 4.52646 4.04256 3.98274 2.95703 2.87409 2.77130 2.88022 2.88346 2.77671 2.87544 2.07978 2.07895 2.07575 2.07825 2.07828 2.07683 1.85322 1.84693 2.07374 2.07945 2.07803 2.07563 2.07645 2.07613 1.89893 1.61676 1.37663 2.40308 1.95696 2.10128 1.96662 2.21287 1.38810 1.28222 1.97701 1.83446 1.96909 1.88776 1.93770 1.84821 1.96663 1.80087 1.98031 1.88092 1.94285 1.88205 1.91874 1.95498 1.93825 1.87869 1.87210 1.89825 1.95957 1.91322 1.93136 1.89315 1.88546 1.87886 2.06692 1.88194 1.95565 2.08379 1.99930 2.01264 1.94830 1.91646 1.93477 1.88683 1.90131 1.87404 1.93343 1.90302 1.95228 1.88824 1.89456 1.89078 2.26426 0.02155 -2.17947 1.86101 0.78215 -1.46056 -0.31219 -2.55490 -1.12462 1.36829 1.80623 -1.98405 -2.56148 -0.06857 -0.22904 2.26387 -0.83883 -2.86254 1.38916 1.21847 -0.80523 -2.83672 -3.05898 1.20050 -0.83098 1.06338 -3.11445 -1.04479 -0.96264 1.14271 -3.07081 -2.98330 -0.87795 1.19171 0.65890 -1.82929 2.77570 0.28751 -1.42924 2.36576 1.26912 -2.93798 -0.84715 -0.97166 1.10443 -3.08792 -3.01664 -0.94055 1.15029 -2.94658 -0.85871 1.26756 -0.97139 1.11649 -3.04043 1.08900 -3.10630 -0.98003 0.71581 2.92365 -1.36813 0.83972 2.81592 -1.25942 1.06218 -3.12874 -1.06090 -2.98071 -0.88845 1.17939 -0.92101 1.17126 -3.04409 -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 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00003 -0.00000 0.00004 -0.00012 -0.00003 0.00000 0.00000 0.00001 0.00003 0.00001 0.00002 0.00003 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00007 0.00002 -0.00007 -0.00007 0.00010 -0.00019 -0.00002 0.00009 0.00001 0.00003 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00004 0.00001 -0.00004 0.00003 -0.00003 -0.00001 0.00001 0.00004 -0.00003 0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00003 -0.00003 0.00025 0.00001 0.00002 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00005 0.00005 0.00000 0.00004 0.00000 0.00006 0.00002 -0.00005 0.00032 -0.00024 0.00013 -0.00013 0.00025 -0.00004 0.00033 0.00008 0.00001 0.00004 0.00009 0.00003 0.00006 0.00008 0.00002 0.00004 -0.00009 -0.00008 -0.00008 -0.00010 -0.00009 -0.00009 -0.00010 -0.00009 -0.00009 0.00002 -0.00044 0.00003 -0.00043 0.00003 -0.00043 -0.00043 -0.00043 -0.00044 -0.00043 -0.00043 -0.00044 -0.00044 -0.00044 -0.00045 0.00006 0.00010 0.00008 0.00011 0.00016 0.00014 0.00010 0.00015 0.00013 -0.00006 -0.00004 -0.00013 -0.00010 -0.00011 -0.00008 -0.00008 -0.00005 -0.00006 -0.00009 -0.00005 -0.00006 -0.00007 -0.00003 -0.00005 -0.00006 -0.00000 -0.00001 0.00008 -0.00004 0.00001 0.00001 -0.00001 -0.00002 -0.00003 -0.00004 -0.00003 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00007 -0.00000 0.00011 0.00013 -0.00004 -0.00000 -0.00005 0.00003 0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00007 0.00003 0.00005 -0.00003 -0.00006 0.00006 -0.00001 0.00002 0.00003 -0.00005 0.00000 0.00004 -0.00002 0.00004 -0.00001 -0.00002 0.00003 -0.00000 0.00001 -0.00005 0.00001 -0.00002 0.00000 -0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00007 0.00005 0.00005 0.00004 -0.00001 -0.00002 -0.00000 -0.00002 -0.00003 -0.00006 0.00005 0.00002 0.00001 -0.00002 0.00004 0.00001 -0.00002 0.00005 -0.00000 -0.00003 0.00005 -0.00001 -0.00000 0.00007 0.00002 0.00012 0.00006 0.00008 0.00009 0.00003 0.00005 0.00010 0.00004 0.00006 -0.00007 -0.00001 -0.00005 -0.00000 -0.00007 -0.00002 -0.00005 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00010 0.00003 0.00006 0.00008 0.00000 0.00004 0.00011 0.00003 0.00007 -0.00004 -0.00001 -0.00002 0.00001 -0.00003 -0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00003 -0.00005 -0.00004 -0.00002 -0.00001 0.00003 -0.00004 -0.00007 0.00001 0.00001 -0.00000 0.00001 -0.00002 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00005 0.00006 0.00006 -0.00020 -0.00007 0.00013 0.00002 0.00004 0.00002 0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00004 0.00003 -0.00006 -0.00004 0.00000 0.00003 -0.00002 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00003 -0.00001 0.00002 -0.00000 -0.00000 0.00002 0.00003 -0.00001 0.00021 0.00003 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00006 0.00001 0.00010 0.00004 0.00004 -0.00002 0.00006 0.00000 -0.00008 0.00026 -0.00019 0.00015 -0.00012 0.00022 0.00000 0.00034 0.00005 0.00006 0.00004 0.00006 0.00007 0.00005 0.00008 0.00009 0.00006 0.00002 -0.00002 -0.00000 -0.00001 -0.00006 -0.00004 -0.00001 -0.00005 -0.00003 -0.00005 -0.00046 -0.00002 -0.00043 -0.00004 -0.00045 -0.00048 -0.00047 -0.00048 -0.00047 -0.00046 -0.00048 -0.00045 -0.00044 -0.00046 0.00016 0.00013 0.00014 0.00019 0.00016 0.00018 0.00021 0.00018 0.00019 -0.00010 -0.00005 -0.00015 -0.00009 -0.00014 -0.00009 -0.00007 -0.00006 -0.00007 -0.00007 -0.00006 -0.00006 -0.00010 -0.00008 -0.00009 4.54866 3.12263 4.52649 4.04252 3.98267 2.95704 2.87410 2.77130 2.88023 2.88344 2.77669 2.87544 2.07978 2.07894 2.07574 2.07825 2.07828 2.07682 1.85322 1.84692 2.07374 2.07945 2.07803 2.07564 2.07646 2.07613 1.89893 1.61678 1.37668 2.40314 1.95702 2.10108 1.96655 2.21300 1.38812 1.28226 1.97703 1.83449 1.96907 1.88774 1.93769 1.84822 1.96667 1.80090 1.98025 1.88088 1.94285 1.88209 1.91872 1.95495 1.93828 1.87869 1.87211 1.89825 1.95953 1.91322 1.93139 1.89314 1.88548 1.87886 2.06691 1.88196 1.95567 2.08378 1.99951 2.01266 1.94829 1.91646 1.93476 1.88684 1.90131 1.87404 1.93343 1.90304 1.95227 1.88824 1.89457 1.89076 2.26432 0.02156 -2.17937 1.86105 0.78219 -1.46058 -0.31213 -2.55489 -1.12470 1.36855 1.80603 -1.98390 -2.56160 -0.06835 -0.22904 2.26421 -0.83878 -2.86248 1.38920 1.21854 -0.80516 -2.83667 -3.05890 1.20059 -0.83092 1.06340 -3.11447 -1.04479 -0.96266 1.14266 -3.07085 -2.98331 -0.87799 1.19168 0.65885 -1.82975 2.77568 0.28708 -1.42928 2.36531 1.26864 -2.93845 -0.84763 -0.97212 1.10397 -3.08839 -3.01708 -0.94099 1.14983 -2.94643 -0.85858 1.26771 -0.97120 1.11665 -3.04025 1.08921 -3.10613 -0.97984 0.71571 2.92361 -1.36827 0.83963 2.81577 -1.25951 1.06211 -3.12880 -1.06097 -2.98078 -0.88851 1.17933 -0.92110 1.17117 -3.04418 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000003 0.000846 0.000181 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.093416e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 1 5 5 5 5 6 6 6 7 7 7 11 11 11 15 17 19 19 19 23 23 23 2 3 4 15 17 6 11 17 23 7 15 19 8 9 10 12 13 14 16 18 20 21 22 24 25 26 2.4071 1.6524 2.3953 2.1392 2.1076 1.5648 1.5209 1.4665 1.5241 1.5259 1.4694 1.5216 1.1006 1.1001 1.0984 1.0998 1.0998 1.099 0.9807 0.9774 1.0974 1.1004 1.0996 1.0984 1.0988 1.0986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 2 2 2 2 3 3 3 4 4 15 6 6 6 11 11 17 5 5 5 7 7 15 6 6 6 8 8 9 5 5 5 12 12 13 1 1 6 1 1 5 6 6 6 20 20 21 5 5 5 24 24 25 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 17 17 17 19 19 19 19 19 19 23 23 23 23 23 23 3 4 15 17 4 15 17 15 17 17 11 17 23 17 23 23 7 15 19 15 19 19 8 9 10 9 10 10 12 13 14 13 14 14 6 16 16 5 18 18 20 21 22 21 22 22 24 25 26 25 26 26 108.8008 92.6337 78.8752 137.6863 112.1254 120.3945 112.679 126.7883 79.532 73.466 113.2743 105.1066 112.8206 108.1604 111.0221 105.8949 112.6798 103.1825 113.4637 107.7687 111.3171 107.8338 109.9358 112.0118 111.0534 107.641 107.2635 108.7615 112.2751 109.6196 110.6586 108.4693 108.0287 107.6508 118.4255 107.827 112.0503 119.3924 114.5516 115.3155 111.6292 109.8049 110.8543 108.1075 108.9369 107.3745 110.7772 109.0353 111.8574 108.1881 108.5503 108.3335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2 2 3 3 4 4 17 17 2 2 3 3 4 4 15 15 11 11 11 17 17 17 23 23 23 6 6 6 17 17 17 23 23 23 6 6 11 11 23 23 6 6 6 11 11 11 17 17 17 5 5 5 15 15 15 19 19 19 5 5 7 7 19 19 5 5 5 7 7 7 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 23 23 23 23 23 23 23 23 23 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 19 19 19 19 19 19 19 19 6 16 6 16 6 16 6 16 5 18 5 18 5 18 5 18 7 15 19 7 15 19 7 15 19 12 13 14 12 13 14 12 13 14 1 18 1 18 1 18 24 25 26 24 25 26 24 25 26 8 9 10 8 9 10 8 9 10 1 16 1 16 1 16 20 21 22 20 21 22 20 21 129.7327 1.235 -124.8742 106.6281 44.8139 -83.6838 -17.8871 -146.3848 -64.4362 78.3971 103.4891 -113.6776 -146.7621 -3.9288 -13.1232 129.7101 -48.0617 -164.0115 79.5929 69.8134 -46.1364 -162.532 -175.2664 68.7838 -47.6118 60.9272 -178.4448 -59.8619 -55.1554 65.4726 -175.9445 -170.9307 -50.3027 68.2802 37.7521 -104.8106 159.036 16.4733 -81.8893 135.548 72.715 -168.3339 -48.5379 -55.6718 63.2793 -176.9247 -172.8405 -53.8894 65.9066 -168.8269 -49.2003 72.6261 -55.6565 63.9701 -174.2035 62.3953 -177.9781 -56.1517 41.0127 167.5131 -78.388 48.1124 161.3401 -72.1596 60.8585 -179.2635 -60.7851 -170.7824 -50.9044 67.574 -52.7698 67.1082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.9084 AuxInfo=1/1/N:7,19,11,23,6,5,15,17;2;4;1;3/E:(1,2,3,4)(5,6)(7,8);;;;/rA:26MoClO1ClCCCHHHCHHHO3HO3HCHHHCHHH/rB:s1;s1;s1;;s5;s6;s7;s7;s7;s5;s11;s11;s11;s1s6;s15;s1s5;s17;s6;s19;s19;s19;s5;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.402755 0.000000 1.650803 3.339660 0.000000 2.390235 3.467997 3.369470 0.000000 3.059186 4.806406 4.038554 4.266831 0.000000 3.095142 4.060343 4.329308 4.546191 1.533049 0.000000 3.743518 4.156254 5.260835 4.520713 2.582939 1.516342 0.000000 4.176875 3.961919 5.679191 5.063876 3.519874 2.162522 1.100424 0.000000 3.390404 3.833095 5.009738 3.629112 2.825517 2.181173 1.101241 1.780924 0.000000 4.704013 5.249187 6.183915 5.293647 2.915781 2.161796 1.099207 1.770063 1.788322 0.000000 4.414788 6.127665 5.406180 5.094002 1.510665 2.577312 3.085215 4.133362 3.317461 2.865368 0.000000 4.663185 6.163026 5.868538 4.892179 2.177410 2.891980 2.829489 3.902884 2.850774 2.430343 1.100553 0.000000 4.798040 6.777942 5.550418 5.320688 2.151391 3.512236 4.121309 5.186157 4.212528 3.936040 1.099140 1.787866 0.000000 5.197225 6.740264 6.151025 6.099850 2.151360 2.819527 3.354766 4.272428 3.876938 2.913914 1.099773 1.780337 1.777573 0.000000 2.144194 2.874382 3.259703 4.109664 2.351536 1.453159 2.439786 2.672241 2.762955 3.392140 3.753541 4.114884 4.501773 4.134208 0.000000 2.615805 2.411890 3.760572 4.426353 3.239223 2.045535 2.548421 2.364317 2.887082 3.571621 4.543877 4.770127 5.374663 4.855868 0.981361 0.000000 2.121698 4.206106 3.151338 2.924107 1.450155 2.403607 3.099288 4.003515 2.815681 3.663874 2.448120 2.743364 2.717407 3.395292 2.573805 3.413310 0.000000 2.707125 4.626032 3.810195 2.637010 2.071369 2.999720 3.283107 4.253961 2.746722 3.702565 2.526092 2.471251 2.693005 3.592151 3.347698 4.078321 0.976810 0.000000 4.385327 5.146656 5.352119 6.064718 2.488783 1.540000 2.513455 2.786839 3.487336 2.723959 3.156894 3.675998 4.074415 2.831744 2.413078 2.787649 3.725399 4.376873 0.000000 4.483291 5.509658 5.137733 6.379686 2.597754 2.148263 3.433659 3.777215 4.295958 3.682248 3.355855 4.127988 4.058731 3.003241 2.684213 3.225668 3.844219 4.622213 1.070000 0.000000 4.734714 4.994997 5.711402 6.493654 3.410842 2.148263 2.788055 2.623388 3.806925 3.110353 4.167591 4.566013 5.120374 3.846297 2.600480 2.595291 4.482955 5.143111 1.070000 1.747303 0.000000 5.192694 6.015779 6.235523 6.614553 2.820133 2.148263 2.695079 3.062568 3.709911 2.453052 2.942619 3.363104 3.893189 2.318045 3.341025 3.707709 4.179974 4.668556 1.070000 1.747303 1.747303 0.000000 3.472814 5.371407 3.838623 5.149611 1.540000 2.478158 3.881699 4.640661 4.256057 4.240020 2.497325 3.474589 2.688078 2.773565 2.796716 3.745966 2.359622 3.183797 2.768844 2.240337 3.670339 3.263621 0.000000 4.449493 6.149988 4.824438 6.146486 2.148263 2.815685 4.190616 4.886404 4.773391 4.351848 2.662422 3.713353 2.898874 2.495279 3.383370 4.237160 3.297274 4.039893 2.517672 1.779743 3.451086 2.813663 1.070000 0.000000 3.771712 5.937874 3.855461 5.193605 2.148263 3.401283 4.696228 5.541953 4.899718 5.014222 2.786666 3.767406 2.539766 3.221088 3.643044 4.618423 2.511689 3.203254 3.817324 3.266975 4.738991 4.213535 1.070000 1.747303 0.000000 3.019480 4.749030 3.170734 5.065652 2.148263 2.577503 4.062390 4.631885 4.435173 4.638833 3.418483 4.290984 3.702770 3.699697 2.328268 3.217968 2.648161 3.601727 2.862591 2.257821 3.522125 3.638713 1.070000 1.747303 1.747303 0.000000 C6H14Cl2MoO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.9084 AuxInfo=1/1/N:7,19,11,23,6,5,15,17;2;4;1;3/E:(1,2,3,4)(5,6)(7,8);;;;/rA:26MoClO1ClCCCHHHCHHHO3HO3HCHHHCHHH/rB:s1;s1;s1;;s5;s6;s7;s7;s7;s5;s11;s11;s11;s1s6;s15;s1s5;s17;s6;s19;s19;s19;s5;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8007105 0.4249080 0.3838445 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.9084 AuxInfo=1/1/N:7,19,11,23,6,5,15,17;2;4;1;3/E:(1,2,3,4)(5,6)(7,8);;;;/rA:26MoClO1ClCCCHHHCHHHO3HO3HCHHHCHHH/rB:s1;s1;s1;;s5;s6;s7;s7;s7;s5;s11;s11;s11;s1s6;s15;s1s5;s17;s6;s19;s19;s19;s5;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.407061 0.000000 1.652429 3.329894 0.000000 2.395301 3.472937 3.383708 0.000000 3.102640 4.868105 4.107122 4.235269 0.000000 3.118962 4.097174 4.394454 4.482441 1.564792 0.000000 3.643142 4.104972 5.198026 4.265278 2.572565 1.525861 0.000000 4.021955 3.821569 5.574447 4.738171 3.515438 2.164417 1.100573 0.000000 3.235399 3.798933 4.860915 3.310421 2.767640 2.190171 1.100131 1.776347 0.000000 4.631121 5.190083 6.155156 5.035440 2.936177 2.176932 1.098438 1.770693 1.787228 0.000000 4.389371 6.098321 5.446022 4.902499 1.520901 2.577298 2.981598 4.053475 3.130200 2.793292 0.000000 4.529125 6.019854 5.786834 4.562522 2.188753 2.865969 2.677527 3.756658 2.598376 2.338345 1.099760 0.000000 4.799226 6.771897 5.618349 5.159053 2.155439 3.522641 4.017217 5.102150 4.010076 3.859403 1.099779 1.784744 0.000000 5.215823 6.747681 6.263329 5.915481 2.168031 2.832806 3.271538 4.234246 3.719048 2.828022 1.099010 1.779166 1.774910 0.000000 2.139232 2.895374 3.299067 4.055986 2.378307 1.469374 2.419867 2.629690 2.727917 3.387417 3.754462 4.045125 4.519689 4.183886 0.000000 2.612007 2.437542 3.793902 4.377736 3.266032 2.050062 2.545318 2.325326 2.905367 3.561299 4.529244 4.682997 5.378254 4.882020 0.980684 0.000000 2.107576 4.211720 3.139741 2.888761 1.466511 2.407351 3.006473 3.888037 2.656550 3.615440 2.419533 2.663126 2.706659 3.384456 2.540088 3.388191 0.000000 2.666249 4.612139 3.759135 2.545665 2.081260 2.999927 3.167911 4.110012 2.556947 3.626497 2.445937 2.338963 2.619100 3.518482 3.309711 4.048368 0.977354 0.000000 4.418763 5.119158 5.478785 5.992033 2.580692 1.521616 2.516273 2.782820 3.485130 2.749583 3.298107 3.774718 4.234573 3.024312 2.417404 2.724690 3.773594 4.412915 0.000000 4.552199 5.403618 5.305517 6.421849 2.858864 2.179567 3.475374 3.741002 4.338348 3.798566 3.768035 4.462743 4.522932 3.498793 2.629922 3.039900 4.038203 4.825084 1.097378 0.000000 4.835778 5.003325 5.963087 6.395801 3.527318 2.158890 2.689728 2.501675 3.729487 2.964904 4.240066 4.537145 5.238886 3.958351 2.719971 2.619785 4.547868 5.151105 1.100395 1.779248 0.000000 5.240028 6.075925 6.335456 6.566082 2.847531 2.171602 2.837599 3.248482 3.827305 2.628311 3.035348 3.508972 3.964291 2.426281 3.384940 3.739396 4.210421 4.705371 1.099645 1.787929 1.772785 0.000000 3.643858 5.570434 4.071729 5.210324 1.524144 2.573247 3.927961 4.729430 4.230297 4.289641 2.509835 3.477378 2.674530 2.833309 2.961565 3.906197 2.387045 3.174403 2.984198 2.672787 4.018237 3.285881 0.000000 4.639287 6.372450 5.092060 6.216556 2.171901 2.934023 4.286568 5.040227 4.799290 4.446606 2.733903 3.788616 2.937306 2.614663 3.576543 4.424736 3.358482 4.065569 2.795402 2.342793 3.861078 2.839487 1.098375 0.000000 3.988634 6.172844 4.161956 5.279933 2.150079 3.505831 4.715250 5.605223 4.829853 5.029924 2.768397 3.729888 2.479385 3.247244 3.829871 4.805154 2.561021 3.183616 4.053788 3.754341 5.100303 4.249751 1.098812 1.779680 0.000000 3.262237 5.056131 3.424696 5.222723 2.185601 2.761227 4.225679 4.842004 4.532462 4.796971 3.477130 4.341527 3.717512 3.814773 2.600608 3.493195 2.702994 3.638116 3.117630 2.573807 3.993700 3.716607 1.098643 1.783606 1.781530 0.000000 C6H14Cl2MoO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.9084 AuxInfo=1/1/N:7,19,11,23,6,5,15,17;2;4;1;3/E:(1,2,3,4)(5,6)(7,8);;;;/rA:26MoClO1ClCCCHHHCHHHO3HO3HCHHHCHHH/rB:s1;s1;s1;;s5;s6;s7;s7;s7;s5;s11;s11;s11;s1s6;s15;s1s5;s17;s6;s19;s19;s19;s5;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7852005 0.4247439 0.3847245 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=1276135077. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 75 vectors produced by pass 0 Test12= 3.04D-14 1.23D-09 XBig12= 3.64D-01 1.25D-01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 3.04D-14 1.23D-09 XBig12= 1.09D-01 5.84D-02. 75 vectors produced by pass 2 Test12= 3.04D-14 1.23D-09 XBig12= 4.13D-03 8.00D-03. 75 vectors produced by pass 3 Test12= 3.04D-14 1.23D-09 XBig12= 4.76D-05 9.59D-04. 75 vectors produced by pass 4 Test12= 3.04D-14 1.23D-09 XBig12= 1.85D-07 3.01D-05. 63 vectors produced by pass 5 Test12= 3.04D-14 1.23D-09 XBig12= 2.72D-10 1.63D-06. 24 vectors produced by pass 6 Test12= 3.04D-14 1.23D-09 XBig12= 3.45D-13 5.83D-08. 4 vectors produced by pass 7 Test12= 3.04D-14 1.23D-09 XBig12= 1.36D-15 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 466 with 81 vectors. End of Minotr F.D. properties file 721 does not exist. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 42 17 8 17 6 6 6 1 1 1 6 1 1 1 8 1 8 1 6 1 1 1 6 1 1 1 -0.000671634 -0.000791838 0.003049167 0.000999967 0.000064043 -0.000424844 0.000182263 0.000604042 -0.000557129 0.000084888 -0.000474856 0.000541671 0.000591369 0.004891252 -0.024554225 -0.018577172 -0.016454347 -0.005978088 0.003953931 0.003240167 0.003556136 0.000346133 -0.000116665 -0.000022232 0.000236895 0.000041290 0.000387651 0.000792821 0.000514338 0.000002414 0.000268002 0.000277386 0.007708536 -0.001208708 0.000904530 0.000807825 0.000350181 0.000146114 -0.000031554 0.000660912 0.001151687 0.000648523 0.007140412 0.002078386 0.004119172 -0.000301715 0.000303619 0.000237692 0.003451634 0.002856013 0.007619113 0.001024266 -0.000694371 -0.000295168 0.018106531 0.011097235 0.014421463 -0.000925356 -0.004185123 -0.015083112 0.004431816 -0.020574385 0.002443755 -0.019411835 -0.000926303 0.006656769 -0.001946540 0.006894527 0.021638026 -0.014712216 -0.002297295 -0.010056559 0.001014808 0.019387899 -0.005858238 0.014118344 -0.007937348 -0.010976762 0.024554225 0.007975017 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 23 -1450.70607245 -0.0000 PT51274.900S 2023-05-17T12:46:43.000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 -1450.7060725 0. 0. 0. 1.739E-9 1.151E-5 C01 [X(C6H14Cl2Mo1O3)] 5.1537207 1.4112338 0.4127584 -0.000002808 0.000012751 0.000017048 0.000003214 0.000017650 0.000009189 -0.000006407 0.000024623 0.000022198 -0.000018684 0.000008885 0.000024898 0.000004289 -0.000006536 0.000011486 0.000015063 0.000001068 -0.000006185 -0.000003723 -0.000016798 -0.000010470 0.000003283 -0.000009631 -0.000011413 -0.000012289 -0.000007181 0.000001284 -0.000003764 -0.000019909 -0.000010772 -0.000016093 -0.000009758 -0.000005981 -0.000010764 -0.000014299 0.000000919 -0.000013247 -0.000010039 0.000005027 -0.000005138 -0.000014219 -0.000008495 0.000003118 0.000000631 0.000005452 0.000012746 0.000010502 -0.000003086 -0.000005258 0.000008055 0.000014838 -0.000017808 -0.000001033 0.000009954 0.000009485 0.000000578 -0.000017426 0.000017529 0.000007536 -0.000015382 0.000017664 -0.000003627 -0.000019967 0.000010046 -0.000009880 -0.000018853 0.000008662 0.000005165 -0.000001370 0.000003355 -0.000001894 -0.000006420 -0.000003032 0.000007903 0.000007678 0.000010561 0.000019455 0.000005851 286.9084 AuxInfo=1/1/N:7,19,11,23,6,5,15,17;2;4;1;3/E:(1,2,3,4)(5,6)(7,8);;;;/rA:26MoClO1ClCCCHHHCHHHO3HO3HCHHHCHHH/rB:s1;s1;s1;;s5;s6;s7;s7;s7;s5;s11;s11;s11;s1s6;s15;s1s5;s17;s6;s19;s19;s19;s5;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 17-May-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 72 C1[X(C6H14Cl2MoO3)] UB3PW91 def2SVP Stability #UB3PW91/Def2SVP Stable=Opt SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) geom=check guess=read POP=None 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.9084 AuxInfo=1/1/N:7,19,11,23,6,5,15,17;2;4;1;3/E:(1,2,3,4)(5,6)(7,8);;;;/rA:26MoClO1ClCCCHHHCHHHO3HO3HCHHHCHHH/rB:s1;s1;s1;;s5;s6;s7;s7;s7;s5;s11;s11;s11;s1s6;s15;s1s5;s17;s6;s19;s19;s19;s5;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=dodh-1-s.chk #UB3PW91/Def2SVP Stable=Opt SCF=tight gfinput Integral(SuperFineGrid) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,72=158,74=-6,75=-7,116=2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158/2 8/6=1,10=90,11=11/1 9/8=-3,42=1,46=1/14 5/5=2,8=3,17=40,32=2,38=6,53=158/8(-2) 99/5=1,9=1/99 dodh-1-s wfn stability Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "dodh-1-s.chk" Charge = 0 Multiplicity = 1 def2SVP (5D, 7F) 279 A 263 A 263 462 279 61 61 1161.4186796043 26 26 26 1.00e+00 60 F 0.000000 2.407061 0.000000 1.652429 3.329894 0.000000 2.395301 3.472937 3.383708 0.000000 3.102640 4.868105 4.107122 4.235269 0.000000 3.118962 4.097174 4.394454 4.482441 1.564792 0.000000 3.643142 4.104972 5.198026 4.265278 2.572565 1.525861 0.000000 4.021955 3.821569 5.574447 4.738171 3.515438 2.164417 1.100573 0.000000 3.235399 3.798933 4.860915 3.310421 2.767640 2.190171 1.100131 1.776347 0.000000 4.631121 5.190083 6.155156 5.035440 2.936177 2.176932 1.098438 1.770693 1.787228 0.000000 4.389371 6.098321 5.446022 4.902499 1.520901 2.577298 2.981598 4.053475 3.130200 2.793292 0.000000 4.529125 6.019854 5.786834 4.562522 2.188753 2.865969 2.677527 3.756658 2.598376 2.338345 1.099760 0.000000 4.799226 6.771897 5.618349 5.159053 2.155439 3.522641 4.017217 5.102150 4.010076 3.859403 1.099779 1.784744 0.000000 5.215823 6.747681 6.263329 5.915481 2.168031 2.832806 3.271538 4.234246 3.719048 2.828022 1.099010 1.779166 1.774910 0.000000 2.139232 2.895374 3.299067 4.055986 2.378307 1.469374 2.419867 2.629690 2.727917 3.387417 3.754462 4.045125 4.519689 4.183886 0.000000 2.612007 2.437542 3.793902 4.377736 3.266032 2.050062 2.545318 2.325326 2.905367 3.561299 4.529244 4.682997 5.378254 4.882020 0.980684 0.000000 2.107576 4.211720 3.139741 2.888761 1.466511 2.407351 3.006473 3.888037 2.656550 3.615440 2.419533 2.663126 2.706659 3.384456 2.540088 3.388191 0.000000 2.666249 4.612139 3.759135 2.545665 2.081260 2.999927 3.167911 4.110012 2.556947 3.626497 2.445937 2.338963 2.619100 3.518482 3.309711 4.048368 0.977354 0.000000 4.418763 5.119158 5.478785 5.992033 2.580692 1.521616 2.516273 2.782820 3.485130 2.749583 3.298107 3.774718 4.234573 3.024312 2.417404 2.724690 3.773594 4.412915 0.000000 4.552199 5.403618 5.305517 6.421849 2.858864 2.179567 3.475374 3.741002 4.338348 3.798566 3.768035 4.462743 4.522932 3.498793 2.629922 3.039900 4.038203 4.825084 1.097378 0.000000 4.835778 5.003325 5.963087 6.395801 3.527318 2.158890 2.689728 2.501675 3.729487 2.964904 4.240066 4.537145 5.238886 3.958351 2.719971 2.619785 4.547868 5.151105 1.100395 1.779248 0.000000 5.240028 6.075925 6.335456 6.566082 2.847531 2.171602 2.837599 3.248482 3.827305 2.628311 3.035348 3.508972 3.964291 2.426281 3.384940 3.739396 4.210421 4.705371 1.099645 1.787929 1.772785 0.000000 3.643858 5.570434 4.071729 5.210324 1.524144 2.573247 3.927961 4.729430 4.230297 4.289641 2.509835 3.477378 2.674530 2.833309 2.961565 3.906197 2.387045 3.174403 2.984198 2.672787 4.018237 3.285881 0.000000 4.639287 6.372450 5.092060 6.216556 2.171901 2.934023 4.286568 5.040227 4.799290 4.446606 2.733903 3.788616 2.937306 2.614663 3.576543 4.424736 3.358482 4.065569 2.795402 2.342793 3.861078 2.839487 1.098375 0.000000 3.988634 6.172844 4.161956 5.279933 2.150079 3.505831 4.715250 5.605223 4.829853 5.029924 2.768397 3.729888 2.479385 3.247244 3.829871 4.805154 2.561021 3.183616 4.053788 3.754341 5.100303 4.249751 1.098812 1.779680 0.000000 3.262237 5.056131 3.424696 5.222723 2.185601 2.761227 4.225679 4.842004 4.532462 4.796971 3.477130 4.341527 3.717512 3.814773 2.600608 3.493195 2.702994 3.638116 3.117630 2.573807 3.993700 3.716607 1.098643 1.783606 1.781530 0.000000 C6H14Cl2MoO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.9084 AuxInfo=1/1/N:7,19,11,23,6,5,15,17;2;4;1;3/E:(1,2,3,4)(5,6)(7,8);;;;/rA:26MoClO1ClCCCHHHCHHHO3HO3HCHHHCHHH/rB:s1;s1;s1;;s5;s6;s7;s7;s7;s5;s11;s11;s11;s1s6;s15;s1s5;s17;s6;s19;s19;s19;s5;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7852005 0.4247439 0.3847245 1 -1450.70607245 -0.0000 PT3784.600S 2023-05-17T12:47:45.000 GINC-C205-30 UVIQOSKI 2023-05-17T00:00:00.000 0 dodh-1-s wfn stability 0 1 Version=ES64L-G16RevC.01 HF=-1450.7060725 S2=0. S2-1=0. S2A=0. RMSD=4.671e-10 PG=C01 [X(C6H14Cl2Mo1O3)] 0 0.7755803682 0.1669927022 -0.3967046135 0 1.9548277489 -1.7115396206 0.5384086809 0 1.6326070465 0.7458174662 -1.6854984422 0 1.1012163686 1.492332079 1.57177341 0 -2.3144199101 0.3112769287 -0.6364032291 0 -2.0369496574 -1.1679080218 -0.2079216857 0 -2.0620692795 -1.3564576062 1.3060369605 0 -1.6697543146 -2.3510985326 1.5668821194 0 -1.4449872861 -0.6080450751 1.8250521491 0 -3.0881274878 -1.2987496307 1.6939029034 0 -3.5251718557 0.9199158942 0.0540871141 0 -3.4092641905 0.952005811 1.1472513903 0 -3.6809307193 1.945915733 -0.310024025 0 -4.4325314201 0.3436781213 -0.1749784444 0 -0.6594814589 -1.3965508621 -0.6654841765 0 -0.2795634143 -2.2201389688 -0.2925160537 0 -1.1250273598 1.0600158261 -0.2176067438 0 -1.2395210701 1.6150709447 0.5786510307 0 -2.9339137863 -2.1793793081 -0.9062733508 0 -2.797295005 -2.1574148981 -1.9948924678 0 -2.6976322246 -3.1941555629 -0.5523390649 0 -3.9921195606 -1.9892070152 -0.6755027919 0 -2.4041106258 0.481837922 -2.1483158963 0 -3.3408628392 0.0568904511 -2.5334685219 0 -2.3890143409 1.5537325668 -2.3895662585 0 -1.5630376557 -0.0005419939 -2.6649606724 Gaussian 16 GINC-C205-30 UVIQOSKI dodh-1-s frequency and population ES64L-G16RevC.01 17-May-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 72 C1[X(C6H14Cl2MoO3)] UB3PW91 def2SVP Freq #UB3PW91/Def2SVP Freq=NoRaman SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) geom=check guess=read POP=None 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.9084 AuxInfo=1/1/N:7,19,11,23,6,5,15,17;2;4;1;3/E:(1,2,3,4)(5,6)(7,8);;;;/rA:26MoClO1ClCCCHHHCHHHO3HO3HCHHHCHHH/rB:s1;s1;s1;;s5;s6;s7;s7;s7;s5;s11;s11;s11;s1s6;s15;s1s5;s17;s6;s19;s19;s19;s5;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=dodh-1-s.chk #UB3PW91/Def2SVP Freq=NoRaman SCF=tight gfinput Integral(SuperFineGrid 1/10=4,29=2,30=1,38=1/1,3 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,71=2,72=158,74=-6,75=-7,116=2,140=1/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 dodh-1-s frequency and population Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "dodh-1-s.chk" Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 1 5 5 5 5 6 6 6 7 7 7 11 11 11 15 17 19 19 19 23 23 23 2 3 4 15 17 6 11 17 23 7 15 19 8 9 10 12 13 14 16 18 20 21 22 24 25 26 2.4071 1.6524 2.3953 2.1392 2.1076 1.5648 1.5209 1.4665 1.5241 1.5259 1.4694 1.5216 1.1006 1.1001 1.0984 1.0998 1.0998 1.099 0.9807 0.9774 1.0974 1.1004 1.0996 1.0984 1.0988 1.0986 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 2 2 2 2 3 3 3 4 4 15 6 6 6 11 11 17 5 5 5 7 7 15 6 6 6 8 8 9 5 5 5 12 12 13 1 1 6 1 1 5 6 6 6 20 20 21 5 5 5 24 24 25 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 17 17 17 19 19 19 19 19 19 23 23 23 23 23 23 3 4 15 17 4 15 17 15 17 17 11 17 23 17 23 23 7 15 19 15 19 19 8 9 10 9 10 10 12 13 14 13 14 14 6 16 16 5 18 18 20 21 22 21 22 22 24 25 26 25 26 26 108.8008 92.6337 78.8752 137.6863 112.1254 120.3945 112.679 126.7883 79.532 73.466 113.2743 105.1066 112.8206 108.1604 111.0221 105.8949 112.6798 103.1825 113.4637 107.7687 111.3171 107.8338 109.9358 112.0118 111.0534 107.641 107.2635 108.7615 112.2751 109.6196 110.6586 108.4693 108.0287 107.6508 118.4255 107.827 112.0503 119.3924 114.5516 115.3155 111.6292 109.8049 110.8543 108.1075 108.9369 107.3745 110.7772 109.0353 111.8574 108.1881 108.5503 108.3335 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2 2 3 3 4 4 17 17 2 2 3 3 4 4 15 15 11 11 11 17 17 17 23 23 23 6 6 6 17 17 17 23 23 23 6 6 11 11 23 23 6 6 6 11 11 11 17 17 17 5 5 5 15 15 15 19 19 19 5 5 7 7 19 19 5 5 5 7 7 7 15 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 23 23 23 23 23 23 23 23 23 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 6 16 6 16 6 16 6 16 5 18 5 18 5 18 5 18 7 15 19 7 15 19 7 15 19 12 13 14 12 13 14 12 13 14 1 18 1 18 1 18 24 25 26 24 25 26 24 25 26 8 9 10 8 9 10 8 9 10 1 16 1 16 1 16 20 21 22 20 21 22 20 21 22 129.7327 1.235 -124.8742 106.6281 44.8139 -83.6838 -17.8871 -146.3848 -64.4362 78.3971 103.4891 -113.6776 -146.7621 -3.9288 -13.1232 129.7101 -48.0617 -164.0115 79.5929 69.8134 -46.1364 -162.532 -175.2664 68.7838 -47.6118 60.9272 -178.4448 -59.8619 -55.1554 65.4726 -175.9445 -170.9307 -50.3027 68.2802 37.7521 -104.8106 159.036 16.4733 -81.8893 135.548 72.715 -168.3339 -48.5379 -55.6718 63.2793 -176.9247 -172.8405 -53.8894 65.9066 -168.8269 -49.2003 72.6261 -55.6565 63.9701 -174.2035 62.3953 -177.9781 -56.1517 41.0127 167.5131 -78.388 48.1124 161.3401 -72.1596 60.8585 -179.2635 -60.7851 -170.7824 -50.9044 67.574 -52.7698 67.1082 -174.4134 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00228 0.00268 0.00280 0.00367 0.00412 0.00602 0.00889 0.01233 0.02026 0.03072 0.03512 0.03638 0.04008 0.04199 0.04235 0.04306 0.04344 0.04383 0.04448 0.04492 0.04583 0.05127 0.05547 0.06147 0.06547 0.06858 0.07229 0.07925 0.08529 0.08703 0.09104 0.09652 0.10875 0.11433 0.11888 0.11975 0.12252 0.12356 0.12548 0.13466 0.14183 0.14306 0.14539 0.14804 0.14999 0.15488 0.16010 0.16916 0.17911 0.20919 0.24130 0.24446 0.26177 0.29178 0.29625 0.32679 0.34055 0.34344 0.34456 0.34538 0.34621 0.34723 0.34831 0.34859 0.34971 0.35018 0.35090 0.35272 0.35414 0.46341 0.47678 0.59417 Angle between quadratic step and forces= 66.72 degrees. 1 2 0.00019872 0.00000003 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 4.54869 3.12264 4.52646 4.04256 3.98274 2.95703 2.87409 2.77130 2.88022 2.88346 2.77671 2.87544 2.07978 2.07895 2.07575 2.07825 2.07828 2.07683 1.85322 1.84693 2.07374 2.07945 2.07803 2.07563 2.07645 2.07613 1.89893 1.61676 1.37663 2.40308 1.95696 2.10128 1.96662 2.21287 1.38810 1.28222 1.97701 1.83446 1.96909 1.88776 1.93770 1.84821 1.96663 1.80087 1.98031 1.88092 1.94285 1.88205 1.91874 1.95498 1.93825 1.87869 1.87210 1.89825 1.95957 1.91322 1.93136 1.89315 1.88546 1.87886 2.06692 1.88194 1.95565 2.08379 1.99930 2.01264 1.94830 1.91646 1.93477 1.88683 1.90131 1.87404 1.93343 1.90302 1.95228 1.88824 1.89456 1.89078 2.26426 0.02155 -2.17947 1.86101 0.78215 -1.46056 -0.31219 -2.55490 -1.12462 1.36829 1.80623 -1.98405 -2.56148 -0.06857 -0.22904 2.26387 -0.83883 -2.86254 1.38916 1.21847 -0.80523 -2.83672 -3.05898 1.20050 -0.83098 1.06338 -3.11445 -1.04479 -0.96264 1.14271 -3.07081 -2.98330 -0.87795 1.19171 0.65890 -1.82929 2.77570 0.28751 -1.42924 2.36576 1.26912 -2.93798 -0.84715 -0.97166 1.10443 -3.08792 -3.01664 -0.94055 1.15029 -2.94658 -0.85871 1.26756 -0.97139 1.11649 -3.04043 1.08900 -3.10630 -0.98003 0.71581 2.92365 -1.36813 0.83972 2.81592 -1.25942 1.06218 -3.12874 -1.06090 -2.98071 -0.88845 1.17939 -0.92101 1.17126 -3.04409 -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 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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 -0.00001 -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 -0.00002 -0.00000 0.00002 -0.00004 -0.00004 0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00007 0.00005 -0.00010 -0.00007 0.00005 0.00003 0.00003 0.00001 0.00004 -0.00002 -0.00003 -0.00001 0.00002 0.00004 0.00004 -0.00007 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00005 -0.00001 0.00005 -0.00002 0.00003 0.00000 0.00002 -0.00000 0.00005 -0.00000 0.00017 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00012 0.00004 0.00012 0.00004 0.00011 0.00003 0.00008 -0.00000 0.00001 0.00023 -0.00008 0.00014 -0.00001 0.00021 0.00001 0.00024 0.00015 0.00013 0.00011 0.00014 0.00013 0.00010 0.00018 0.00016 0.00014 0.00020 0.00013 0.00016 0.00016 0.00010 0.00012 0.00017 0.00010 0.00013 -0.00009 -0.00039 -0.00007 -0.00036 -0.00009 -0.00039 -0.00051 -0.00051 -0.00051 -0.00050 -0.00049 -0.00050 -0.00046 -0.00046 -0.00046 0.00018 0.00018 0.00017 0.00024 0.00023 0.00022 0.00025 0.00024 0.00023 -0.00014 -0.00008 -0.00019 -0.00013 -0.00018 -0.00012 -0.00006 -0.00005 -0.00005 -0.00007 -0.00006 -0.00006 -0.00009 -0.00008 -0.00008 -0.00002 -0.00000 0.00002 -0.00004 -0.00004 0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00007 0.00005 -0.00010 -0.00007 0.00005 0.00003 0.00003 0.00001 0.00004 -0.00002 -0.00003 -0.00001 0.00002 0.00004 0.00004 -0.00007 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00005 -0.00001 0.00005 -0.00002 0.00003 0.00000 0.00002 -0.00000 0.00005 -0.00000 0.00017 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00012 0.00004 0.00012 0.00004 0.00011 0.00003 0.00008 -0.00000 0.00001 0.00023 -0.00008 0.00014 -0.00001 0.00021 0.00001 0.00024 0.00015 0.00013 0.00011 0.00014 0.00013 0.00010 0.00018 0.00016 0.00014 0.00020 0.00013 0.00016 0.00016 0.00010 0.00012 0.00017 0.00010 0.00013 -0.00009 -0.00039 -0.00007 -0.00036 -0.00009 -0.00039 -0.00051 -0.00051 -0.00051 -0.00050 -0.00049 -0.00050 -0.00046 -0.00046 -0.00046 0.00018 0.00018 0.00017 0.00024 0.00023 0.00022 0.00025 0.00024 0.00023 -0.00014 -0.00008 -0.00019 -0.00013 -0.00018 -0.00012 -0.00006 -0.00005 -0.00005 -0.00007 -0.00006 -0.00006 -0.00009 -0.00008 -0.00008 4.54867 3.12263 4.52648 4.04253 3.98270 2.95704 2.87410 2.77130 2.88023 2.88344 2.77668 2.87544 2.07978 2.07894 2.07574 2.07826 2.07828 2.07682 1.85322 1.84692 2.07374 2.07945 2.07803 2.07564 2.07645 2.07613 1.89892 1.61677 1.37665 2.40315 1.95701 2.10118 1.96655 2.21292 1.38812 1.28225 1.97702 1.83450 1.96907 1.88772 1.93769 1.84824 1.96667 1.80092 1.98025 1.88090 1.94284 1.88208 1.91873 1.95495 1.93827 1.87870 1.87211 1.89824 1.95952 1.91322 1.93140 1.89312 1.88549 1.87886 2.06693 1.88194 1.95569 2.08379 1.99948 2.01262 1.94829 1.91646 1.93476 1.88684 1.90131 1.87404 1.93342 1.90304 1.95228 1.88824 1.89456 1.89077 2.26439 0.02160 -2.17934 1.86105 0.78226 -1.46053 -0.31211 -2.55490 -1.12461 1.36852 1.80614 -1.98391 -2.56149 -0.06836 -0.22903 2.26411 -0.83869 -2.86241 1.38927 1.21861 -0.80511 -2.83662 -3.05880 1.20067 -0.83085 1.06358 -3.11432 -1.04463 -0.96248 1.14281 -3.07069 -2.98314 -0.87785 1.19184 0.65881 -1.82967 2.77563 0.28715 -1.42933 2.36537 1.26860 -2.93849 -0.84765 -0.97216 1.10394 -3.08841 -3.01710 -0.94100 1.14983 -2.94640 -0.85853 1.26773 -0.97115 1.11672 -3.04020 1.08925 -3.10606 -0.97980 0.71567 2.92357 -1.36832 0.83959 2.81573 -1.25954 1.06212 -3.12879 -1.06095 -2.98079 -0.88851 1.17933 -0.92110 1.17118 -3.04417 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000003 0.001022 0.000199 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.333415e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 1 5 5 5 5 6 6 6 7 7 7 11 11 11 15 17 19 19 19 23 23 23 2 3 4 15 17 6 11 17 23 7 15 19 8 9 10 12 13 14 16 18 20 21 22 24 25 26 2.4071 1.6524 2.3953 2.1392 2.1076 1.5648 1.5209 1.4665 1.5241 1.5259 1.4694 1.5216 1.1006 1.1001 1.0984 1.0998 1.0998 1.099 0.9807 0.9774 1.0974 1.1004 1.0996 1.0984 1.0988 1.0986 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 2 2 2 2 3 3 3 4 4 15 6 6 6 11 11 17 5 5 5 7 7 15 6 6 6 8 8 9 5 5 5 12 12 13 1 1 6 1 1 5 6 6 6 20 20 21 5 5 5 24 24 25 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 17 17 17 19 19 19 19 19 19 23 23 23 23 23 23 3 4 15 17 4 15 17 15 17 17 11 17 23 17 23 23 7 15 19 15 19 19 8 9 10 9 10 10 12 13 14 13 14 14 6 16 16 5 18 18 20 21 22 21 22 22 24 25 26 25 26 26 108.8008 92.6337 78.8752 137.6863 112.1254 120.3945 112.679 126.7883 79.532 73.466 113.2743 105.1066 112.8206 108.1604 111.0221 105.8949 112.6798 103.1825 113.4637 107.7687 111.3171 107.8338 109.9358 112.0118 111.0534 107.641 107.2635 108.7615 112.2751 109.6196 110.6586 108.4693 108.0287 107.6508 118.4255 107.827 112.0503 119.3924 114.5516 115.3155 111.6292 109.8049 110.8543 108.1075 108.9369 107.3745 110.7772 109.0353 111.8574 108.1881 108.5503 108.3335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2 2 3 3 4 4 17 17 2 2 3 3 4 4 15 15 11 11 11 17 17 17 23 23 23 6 6 6 17 17 17 23 23 23 6 6 11 11 23 23 6 6 6 11 11 11 17 17 17 5 5 5 15 15 15 19 19 19 5 5 7 7 19 19 5 5 5 7 7 7 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 23 23 23 23 23 23 23 23 23 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 19 19 19 19 19 19 19 19 6 16 6 16 6 16 6 16 5 18 5 18 5 18 5 18 7 15 19 7 15 19 7 15 19 12 13 14 12 13 14 12 13 14 1 18 1 18 1 18 24 25 26 24 25 26 24 25 26 8 9 10 8 9 10 8 9 10 1 16 1 16 1 16 20 21 22 20 21 22 20 21 129.7327 1.235 -124.8742 106.6281 44.8139 -83.6838 -17.8871 -146.3848 -64.4362 78.3971 103.4891 -113.6776 -146.7621 -3.9288 -13.1232 129.7101 -48.0617 -164.0115 79.5929 69.8134 -46.1364 -162.532 -175.2664 68.7838 -47.6118 60.9272 -178.4448 -59.8619 -55.1554 65.4726 -175.9445 -170.9307 -50.3027 68.2802 37.7521 -104.8106 159.036 16.4733 -81.8893 135.548 72.715 -168.3339 -48.5379 -55.6718 63.2793 -176.9247 -172.8405 -53.8894 65.9066 -168.8269 -49.2003 72.6261 -55.6565 63.9701 -174.2035 62.3953 -177.9781 -56.1517 41.0127 167.5131 -78.388 48.1124 161.3401 -72.1596 60.8585 -179.2635 -60.7851 -170.7824 -50.9044 67.574 -52.7698 67.1082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 279 A 263 A 263 462 279 61 61 1161.4186796043 26 26 26 1.00e+00 60 F 0.000000 2.407061 0.000000 1.652429 3.329894 0.000000 2.395301 3.472937 3.383708 0.000000 3.102640 4.868105 4.107122 4.235269 0.000000 3.118962 4.097174 4.394454 4.482441 1.564792 0.000000 3.643142 4.104972 5.198026 4.265278 2.572565 1.525861 0.000000 4.021955 3.821569 5.574447 4.738171 3.515438 2.164417 1.100573 0.000000 3.235399 3.798933 4.860915 3.310421 2.767640 2.190171 1.100131 1.776347 0.000000 4.631121 5.190083 6.155156 5.035440 2.936177 2.176932 1.098438 1.770693 1.787228 0.000000 4.389371 6.098321 5.446022 4.902499 1.520901 2.577298 2.981598 4.053475 3.130200 2.793292 0.000000 4.529125 6.019854 5.786834 4.562522 2.188753 2.865969 2.677527 3.756658 2.598376 2.338345 1.099760 0.000000 4.799226 6.771897 5.618349 5.159053 2.155439 3.522641 4.017217 5.102150 4.010076 3.859403 1.099779 1.784744 0.000000 5.215823 6.747681 6.263329 5.915481 2.168031 2.832806 3.271538 4.234246 3.719048 2.828022 1.099010 1.779166 1.774910 0.000000 2.139232 2.895374 3.299067 4.055986 2.378307 1.469374 2.419867 2.629690 2.727917 3.387417 3.754462 4.045125 4.519689 4.183886 0.000000 2.612007 2.437542 3.793902 4.377736 3.266032 2.050062 2.545318 2.325326 2.905367 3.561299 4.529244 4.682997 5.378254 4.882020 0.980684 0.000000 2.107576 4.211720 3.139741 2.888761 1.466511 2.407351 3.006473 3.888037 2.656550 3.615440 2.419533 2.663126 2.706659 3.384456 2.540088 3.388191 0.000000 2.666249 4.612139 3.759135 2.545665 2.081260 2.999927 3.167911 4.110012 2.556947 3.626497 2.445937 2.338963 2.619100 3.518482 3.309711 4.048368 0.977354 0.000000 4.418763 5.119158 5.478785 5.992033 2.580692 1.521616 2.516273 2.782820 3.485130 2.749583 3.298107 3.774718 4.234573 3.024312 2.417404 2.724690 3.773594 4.412915 0.000000 4.552199 5.403618 5.305517 6.421849 2.858864 2.179567 3.475374 3.741002 4.338348 3.798566 3.768035 4.462743 4.522932 3.498793 2.629922 3.039900 4.038203 4.825084 1.097378 0.000000 4.835778 5.003325 5.963087 6.395801 3.527318 2.158890 2.689728 2.501675 3.729487 2.964904 4.240066 4.537145 5.238886 3.958351 2.719971 2.619785 4.547868 5.151105 1.100395 1.779248 0.000000 5.240028 6.075925 6.335456 6.566082 2.847531 2.171602 2.837599 3.248482 3.827305 2.628311 3.035348 3.508972 3.964291 2.426281 3.384940 3.739396 4.210421 4.705371 1.099645 1.787929 1.772785 0.000000 3.643858 5.570434 4.071729 5.210324 1.524144 2.573247 3.927961 4.729430 4.230297 4.289641 2.509835 3.477378 2.674530 2.833309 2.961565 3.906197 2.387045 3.174403 2.984198 2.672787 4.018237 3.285881 0.000000 4.639287 6.372450 5.092060 6.216556 2.171901 2.934023 4.286568 5.040227 4.799290 4.446606 2.733903 3.788616 2.937306 2.614663 3.576543 4.424736 3.358482 4.065569 2.795402 2.342793 3.861078 2.839487 1.098375 0.000000 3.988634 6.172844 4.161956 5.279933 2.150079 3.505831 4.715250 5.605223 4.829853 5.029924 2.768397 3.729888 2.479385 3.247244 3.829871 4.805154 2.561021 3.183616 4.053788 3.754341 5.100303 4.249751 1.098812 1.779680 0.000000 3.262237 5.056131 3.424696 5.222723 2.185601 2.761227 4.225679 4.842004 4.532462 4.796971 3.477130 4.341527 3.717512 3.814773 2.600608 3.493195 2.702994 3.638116 3.117630 2.573807 3.993700 3.716607 1.098643 1.783606 1.781530 0.000000 C6H14Cl2MoO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.9084 AuxInfo=1/1/N:7,19,11,23,6,5,15,17;2;4;1;3/E:(1,2,3,4)(5,6)(7,8);;;;/rA:26MoClO1ClCCCHHHCHHHO3HO3HCHHHCHHH/rB:s1;s1;s1;;s5;s6;s7;s7;s7;s5;s11;s11;s11;s1s6;s15;s1s5;s17;s6;s19;s19;s19;s5;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7852005 0.4247439 0.3847245 1 -1450.70607245 -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.5454, EpsInf= 2.2665) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 and R2 ints in memory in canonical form, NReq=1276135077. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 3.04D-14 1.23D-09 XBig12= 2.25D+02 2.88D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 3.04D-14 1.23D-09 XBig12= 7.73D+01 1.30D+00. 78 vectors produced by pass 2 Test12= 3.04D-14 1.23D-09 XBig12= 4.11D+00 1.77D-01. 78 vectors produced by pass 3 Test12= 3.04D-14 1.23D-09 XBig12= 2.59D-02 1.86D-02. 78 vectors produced by pass 4 Test12= 3.04D-14 1.23D-09 XBig12= 7.62D-05 7.80D-04. 61 vectors produced by pass 5 Test12= 3.04D-14 1.23D-09 XBig12= 9.66D-08 2.17D-05. 18 vectors produced by pass 6 Test12= 3.04D-14 1.23D-09 XBig12= 9.77D-11 7.43D-07. 6 vectors produced by pass 7 Test12= 3.04D-14 1.23D-09 XBig12= 1.31D-13 6.35D-08. 3 vectors produced by pass 8 Test12= 3.04D-14 1.23D-09 XBig12= 2.76D-15 2.18D-08. 1 vectors produced by pass 9 Test12= 3.04D-14 1.23D-09 XBig12= 6.82D-17 1.76D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 479 with 81 vectors. Isotropic polarizability for W= 0.000000 145.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT9753.800S 2023-05-17T12:50:29.000 -33.0836 -0.0023 -0.0008 0.0016 17.3048 37.8952 73.1102 87.5121 105.8299 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 60.0997 86.2108 104.2770 125.5700 142.1859 161.7149 168.0249 188.7759 219.4931 230.2654 237.1582 260.3400 278.9652 290.2901 301.4442 328.5673 344.3652 355.5045 359.2740 376.4794 432.8531 448.9450 472.0810 505.7029 525.5119 561.3284 599.8609 659.3492 684.7215 827.0066 873.0366 934.2997 942.8433 957.9643 974.5265 998.9409 1011.3198 1066.4754 1100.7619 1127.5765 1159.7668 1177.5942 1220.1497 1253.6691 1312.5634 1330.0166 1390.2764 1394.4299 1401.4722 1416.9382 1446.0096 1450.3236 1452.9687 1455.5097 1469.6119 1473.2086 1483.8538 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0.335054 13 0.135177e+01 0.130902 0.301413 14 0.132694e+01 0.122852 0.282878 15 0.130459e+01 0.115475 0.265890 16 0.125760e+01 0.099542 0.229203 17 0.123426e+01 0.091407 0.210471 18 0.121931e+01 0.086114 0.198286 19 0.121451e+01 0.084401 0.194340 20 0.119410e+01 0.077041 0.177394 21 0.114134e+01 0.057414 0.132200 22 0.112941e+01 0.052852 0.121695 23 0.111418e+01 0.046955 0.108117 24 0.109545e+01 0.039591 0.091161 25 0.108600e+01 0.035828 0.082497 26 0.107137e+01 0.029940 0.068940 27 0.105855e+01 0.024712 0.056902 0.100000e+01 0.000000 0.000000 0.206219e+09 8.314329 19.144451 0.242292e+07 6.384339 14.700484 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 -1450.7060725 0. 0. 0. 5.377E-10 1.151E-5 0.2048145 0.2206448 -1450.4854276 -1450.4844835 -1450.5434731 C01 [X(C6H14Cl2Mo1O3)] -5.2603086 -0.8156239 -0.621852 2.0363387 0.1994816 -0.4285036 0.1959326 1.5413912 -0.354807 -0.4591965 -0.3183089 1.9562216 -0.7036443 0.208721 -0.1028672 0.2664709 -0.7938074 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-0.007349 -0.1299159 -0.0577643 -0.0625078 -0.0585147 -0.0747018 0.0722249 -0.0317258 -0.0254996 -0.0081925 0.0573362 0.1014471 -0.0026389 0.0061311 0.0129502 -0.07262 0.051532 -0.0044922 0.0057507 0.0446764 0.0113846 0.0495961 0.0839607 0.0622529 0.0604713 -0.0308245 0.0561107 -0.0198584 0.0489411 157.2374758|0.4084401|140.2287712|4.4679313|-1.2359431|137.6868625 -0.000002817 0.000012749 0.000017061 0.000003214 0.000017651 0.000009190 -0.000006398 0.000024629 0.000022183 -0.000018686 0.000008885 0.000024897 0.000004291 -0.000006538 0.000011488 0.000015063 0.000001065 -0.000006181 -0.000003722 -0.000016797 -0.000010471 0.000003282 -0.000009628 -0.000011414 -0.000012291 -0.000007183 0.000001283 -0.000003764 -0.000019909 -0.000010773 -0.000016095 -0.000009757 -0.000005981 -0.000010764 -0.000014299 0.000000918 -0.000013247 -0.000010038 0.000005027 -0.000005138 -0.000014219 -0.000008495 0.000003121 0.000000628 0.000005455 0.000012744 0.000010503 -0.000003087 -0.000005256 0.000008053 0.000014837 -0.000017808 -0.000001034 0.000009953 0.000009486 0.000000578 -0.000017425 0.000017529 0.000007536 -0.000015383 0.000017664 -0.000003625 -0.000019968 0.000010046 -0.000009880 -0.000018853 0.000008662 0.000005166 -0.000001371 0.000003355 -0.000001894 -0.000006421 -0.000003032 0.000007904 0.000007678 0.000010561 0.000019454 0.000005851 286.9084 AuxInfo=1/1/N:7,19,11,23,6,5,15,17;2;4;1;3/E:(1,2,3,4)(5,6)(7,8);;;;/rA:26MoClO1ClCCCHHHCHHHO3HO3HCHHHCHHH/rB:s1;s1;s1;;s5;s6;s7;s7;s7;s5;s11;s11;s11;s1s6;s15;s1s5;s17;s6;s19;s19;s19;s5;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 17-May-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 72 C1[X(C6H14Cl2MoO3)] UB3PW91 def2SVP SP #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) geom=check guess=read POP=NBOread 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.9084 AuxInfo=1/1/N:7,19,11,23,6,5,15,17;2;4;1;3/E:(1,2,3,4)(5,6)(7,8);;;;/rA:26MoClO1ClCCCHHHCHHHO3HO3HCHHHCHHH/rB:s1;s1;s1;;s5;s6;s7;s7;s7;s5;s11;s11;s11;s1s6;s15;s1s5;s17;s6;s19;s19;s19;s5;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=dodh-1-s.chk #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(s 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,72=158,74=-6,75=-7,116=2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158/2 6/7=2,8=2,9=2,10=2,28=1,40=2/1,7 99/5=1,9=1/99 dodh-1-s NBO analysis Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "dodh-1-s.chk" Charge = 0 Multiplicity = 1 def2SVP (5D, 7F) 279 A 263 A 263 462 279 61 61 1161.4186796043 26 26 26 1.00e+00 60 F 0.000000 2.407061 0.000000 1.652429 3.329894 0.000000 2.395301 3.472937 3.383708 0.000000 3.102640 4.868105 4.107122 4.235269 0.000000 3.118962 4.097174 4.394454 4.482441 1.564792 0.000000 3.643142 4.104972 5.198026 4.265278 2.572565 1.525861 0.000000 4.021955 3.821569 5.574447 4.738171 3.515438 2.164417 1.100573 0.000000 3.235399 3.798933 4.860915 3.310421 2.767640 2.190171 1.100131 1.776347 0.000000 4.631121 5.190083 6.155156 5.035440 2.936177 2.176932 1.098438 1.770693 1.787228 0.000000 4.389371 6.098321 5.446022 4.902499 1.520901 2.577298 2.981598 4.053475 3.130200 2.793292 0.000000 4.529125 6.019854 5.786834 4.562522 2.188753 2.865969 2.677527 3.756658 2.598376 2.338345 1.099760 0.000000 4.799226 6.771897 5.618349 5.159053 2.155439 3.522641 4.017217 5.102150 4.010076 3.859403 1.099779 1.784744 0.000000 5.215823 6.747681 6.263329 5.915481 2.168031 2.832806 3.271538 4.234246 3.719048 2.828022 1.099010 1.779166 1.774910 0.000000 2.139232 2.895374 3.299067 4.055986 2.378307 1.469374 2.419867 2.629690 2.727917 3.387417 3.754462 4.045125 4.519689 4.183886 0.000000 2.612007 2.437542 3.793902 4.377736 3.266032 2.050062 2.545318 2.325326 2.905367 3.561299 4.529244 4.682997 5.378254 4.882020 0.980684 0.000000 2.107576 4.211720 3.139741 2.888761 1.466511 2.407351 3.006473 3.888037 2.656550 3.615440 2.419533 2.663126 2.706659 3.384456 2.540088 3.388191 0.000000 2.666249 4.612139 3.759135 2.545665 2.081260 2.999927 3.167911 4.110012 2.556947 3.626497 2.445937 2.338963 2.619100 3.518482 3.309711 4.048368 0.977354 0.000000 4.418763 5.119158 5.478785 5.992033 2.580692 1.521616 2.516273 2.782820 3.485130 2.749583 3.298107 3.774718 4.234573 3.024312 2.417404 2.724690 3.773594 4.412915 0.000000 4.552199 5.403618 5.305517 6.421849 2.858864 2.179567 3.475374 3.741002 4.338348 3.798566 3.768035 4.462743 4.522932 3.498793 2.629922 3.039900 4.038203 4.825084 1.097378 0.000000 4.835778 5.003325 5.963087 6.395801 3.527318 2.158890 2.689728 2.501675 3.729487 2.964904 4.240066 4.537145 5.238886 3.958351 2.719971 2.619785 4.547868 5.151105 1.100395 1.779248 0.000000 5.240028 6.075925 6.335456 6.566082 2.847531 2.171602 2.837599 3.248482 3.827305 2.628311 3.035348 3.508972 3.964291 2.426281 3.384940 3.739396 4.210421 4.705371 1.099645 1.787929 1.772785 0.000000 3.643858 5.570434 4.071729 5.210324 1.524144 2.573247 3.927961 4.729430 4.230297 4.289641 2.509835 3.477378 2.674530 2.833309 2.961565 3.906197 2.387045 3.174403 2.984198 2.672787 4.018237 3.285881 0.000000 4.639287 6.372450 5.092060 6.216556 2.171901 2.934023 4.286568 5.040227 4.799290 4.446606 2.733903 3.788616 2.937306 2.614663 3.576543 4.424736 3.358482 4.065569 2.795402 2.342793 3.861078 2.839487 1.098375 0.000000 3.988634 6.172844 4.161956 5.279933 2.150079 3.505831 4.715250 5.605223 4.829853 5.029924 2.768397 3.729888 2.479385 3.247244 3.829871 4.805154 2.561021 3.183616 4.053788 3.754341 5.100303 4.249751 1.098812 1.779680 0.000000 3.262237 5.056131 3.424696 5.222723 2.185601 2.761227 4.225679 4.842004 4.532462 4.796971 3.477130 4.341527 3.717512 3.814773 2.600608 3.493195 2.702994 3.638116 3.117630 2.573807 3.993700 3.716607 1.098643 1.783606 1.781530 0.000000 C6H14Cl2MoO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.9084 AuxInfo=1/1/N:7,19,11,23,6,5,15,17;2;4;1;3/E:(1,2,3,4)(5,6)(7,8);;;;/rA:26MoClO1ClCCCHHHCHHHO3HO3HCHHHCHHH/rB:s1;s1;s1;;s5;s6;s7;s7;s7;s5;s11;s11;s11;s1s6;s15;s1s5;s17;s6;s19;s19;s19;s5;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7852005 0.4247439 0.3847245 1 -1450.70607245 -0.0000 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 Mo Cl O Cl C C C H H H C H H H O H O H C H H H C H H H 95 35 17 35 13 13 13 1 1 1 13 1 1 1 17 1 17 1 13 1 1 1 13 1 1 1 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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-106.5222 0.3375 3.4828 0.0821 -0.2449 2.8941 -2.6492 0.3375 3.4828 0.0821 36.9214 -5.2548 -12.0062 18.8683 -7.5879 -8.0242 9.7752 2.7153 -5.2780 -0.5553 -2311.7701 -1002.4540 -762.8441 14.8999 36.5448 13.1239 4.6922 12.4550 -3.8972 -582.4370 -532.6717 -298.3607 2.0272 19.3188 -11.1740 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-C205-30 UVIQOSKI 2023-05-17T00:00:00.000 0 dodh-1-s NBO analysis 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-1450.7060725 S2=0. S2-1=0. S2A=0. RMSD=1.291e-09 Dipole=-5.2603079,-0.8156232,-0.621853 Quadrupole=0.6840232,2.1972405,-2.8812637,0.1144772,-2.048697,-0.1844494 PG=C01 [X(C6H14Cl2Mo1O3)] 0 0.7755803682 0.1669927022 -0.3967046135 0 1.9548277489 -1.7115396206 0.5384086809 0 1.6326070465 0.7458174662 -1.6854984422 0 1.1012163686 1.492332079 1.57177341 0 -2.3144199101 0.3112769287 -0.6364032291 0 -2.0369496574 -1.1679080218 -0.2079216857 0 -2.0620692795 -1.3564576062 1.3060369605 0 -1.6697543146 -2.3510985326 1.5668821194 0 -1.4449872861 -0.6080450751 1.8250521491 0 -3.0881274878 -1.2987496307 1.6939029034 0 -3.5251718557 0.9199158942 0.0540871141 0 -3.4092641905 0.952005811 1.1472513903 0 -3.6809307193 1.945915733 -0.310024025 0 -4.4325314201 0.3436781213 -0.1749784444 0 -0.6594814589 -1.3965508621 -0.6654841765 0 -0.2795634143 -2.2201389688 -0.2925160537 0 -1.1250273598 1.0600158261 -0.2176067438 0 -1.2395210701 1.6150709447 0.5786510307 0 -2.9339137863 -2.1793793081 -0.9062733508 0 -2.797295005 -2.1574148981 -1.9948924678 0 -2.6976322246 -3.1941555629 -0.5523390649 0 -3.9921195606 -1.9892070152 -0.6755027919 0 -2.4041106258 0.481837922 -2.1483158963 0 -3.3408628392 0.0568904511 -2.5334685219 0 -2.3890143409 1.5537325668 -2.3895662585 0 -1.5630376557 -0.0005419939 -2.6649606724 Gaussian 16 17-May-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 72 C1[X(C6H14Cl2MoO3)] UB3PW91 def2SVP SP #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(solvent=o-xylene) IOP(6/7=3) geom=check guess=read Output=WFX 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.9084 AuxInfo=1/1/N:7,19,11,23,6,5,15,17;2;4;1;3/E:(1,2,3,4)(5,6)(7,8);;;;/rA:26MoClO1ClCCCHHHCHHHO3HO3HCHHHCHHH/rB:s1;s1;s1;;s5;s6;s7;s7;s7;s5;s11;s11;s11;s1s6;s15;s1s5;s17;s6;s19;s19;s19;s5;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Mem=211Gb NProcShared=64 Chk=dodh-1-s.chk #UB3PW91/Def2SVP SP SCF=tight gfinput Integral(SuperFineGrid) #SCRF=(s 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=43,7=101,11=2,14=-4,24=10,25=1,30=1,70=2201,72=158,74=-6,75=-7,116=2/1,2,3 4/5=1/1 5/5=2,32=2,38=6,53=158/2 6/7=3,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 dodh-1-s wfx Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "dodh-1-s.chk" Charge = 0 Multiplicity = 1 def2SVP (5D, 7F) 279 A 263 A 263 462 279 61 61 1161.4186796043 26 26 26 1.00e+00 60 F 0.000000 2.407061 0.000000 1.652429 3.329894 0.000000 2.395301 3.472937 3.383708 0.000000 3.102640 4.868105 4.107122 4.235269 0.000000 3.118962 4.097174 4.394454 4.482441 1.564792 0.000000 3.643142 4.104972 5.198026 4.265278 2.572565 1.525861 0.000000 4.021955 3.821569 5.574447 4.738171 3.515438 2.164417 1.100573 0.000000 3.235399 3.798933 4.860915 3.310421 2.767640 2.190171 1.100131 1.776347 0.000000 4.631121 5.190083 6.155156 5.035440 2.936177 2.176932 1.098438 1.770693 1.787228 0.000000 4.389371 6.098321 5.446022 4.902499 1.520901 2.577298 2.981598 4.053475 3.130200 2.793292 0.000000 4.529125 6.019854 5.786834 4.562522 2.188753 2.865969 2.677527 3.756658 2.598376 2.338345 1.099760 0.000000 4.799226 6.771897 5.618349 5.159053 2.155439 3.522641 4.017217 5.102150 4.010076 3.859403 1.099779 1.784744 0.000000 5.215823 6.747681 6.263329 5.915481 2.168031 2.832806 3.271538 4.234246 3.719048 2.828022 1.099010 1.779166 1.774910 0.000000 2.139232 2.895374 3.299067 4.055986 2.378307 1.469374 2.419867 2.629690 2.727917 3.387417 3.754462 4.045125 4.519689 4.183886 0.000000 2.612007 2.437542 3.793902 4.377736 3.266032 2.050062 2.545318 2.325326 2.905367 3.561299 4.529244 4.682997 5.378254 4.882020 0.980684 0.000000 2.107576 4.211720 3.139741 2.888761 1.466511 2.407351 3.006473 3.888037 2.656550 3.615440 2.419533 2.663126 2.706659 3.384456 2.540088 3.388191 0.000000 2.666249 4.612139 3.759135 2.545665 2.081260 2.999927 3.167911 4.110012 2.556947 3.626497 2.445937 2.338963 2.619100 3.518482 3.309711 4.048368 0.977354 0.000000 4.418763 5.119158 5.478785 5.992033 2.580692 1.521616 2.516273 2.782820 3.485130 2.749583 3.298107 3.774718 4.234573 3.024312 2.417404 2.724690 3.773594 4.412915 0.000000 4.552199 5.403618 5.305517 6.421849 2.858864 2.179567 3.475374 3.741002 4.338348 3.798566 3.768035 4.462743 4.522932 3.498793 2.629922 3.039900 4.038203 4.825084 1.097378 0.000000 4.835778 5.003325 5.963087 6.395801 3.527318 2.158890 2.689728 2.501675 3.729487 2.964904 4.240066 4.537145 5.238886 3.958351 2.719971 2.619785 4.547868 5.151105 1.100395 1.779248 0.000000 5.240028 6.075925 6.335456 6.566082 2.847531 2.171602 2.837599 3.248482 3.827305 2.628311 3.035348 3.508972 3.964291 2.426281 3.384940 3.739396 4.210421 4.705371 1.099645 1.787929 1.772785 0.000000 3.643858 5.570434 4.071729 5.210324 1.524144 2.573247 3.927961 4.729430 4.230297 4.289641 2.509835 3.477378 2.674530 2.833309 2.961565 3.906197 2.387045 3.174403 2.984198 2.672787 4.018237 3.285881 0.000000 4.639287 6.372450 5.092060 6.216556 2.171901 2.934023 4.286568 5.040227 4.799290 4.446606 2.733903 3.788616 2.937306 2.614663 3.576543 4.424736 3.358482 4.065569 2.795402 2.342793 3.861078 2.839487 1.098375 0.000000 3.988634 6.172844 4.161956 5.279933 2.150079 3.505831 4.715250 5.605223 4.829853 5.029924 2.768397 3.729888 2.479385 3.247244 3.829871 4.805154 2.561021 3.183616 4.053788 3.754341 5.100303 4.249751 1.098812 1.779680 0.000000 3.262237 5.056131 3.424696 5.222723 2.185601 2.761227 4.225679 4.842004 4.532462 4.796971 3.477130 4.341527 3.717512 3.814773 2.600608 3.493195 2.702994 3.638116 3.117630 2.573807 3.993700 3.716607 1.098643 1.783606 1.781530 0.000000 C6H14Cl2MoO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.9084 AuxInfo=1/1/N:7,19,11,23,6,5,15,17;2;4;1;3/E:(1,2,3,4)(5,6)(7,8);;;;/rA:26MoClO1ClCCCHHHCHHHO3HO3HCHHHCHHH/rB:s1;s1;s1;;s5;s6;s7;s7;s7;s5;s11;s11;s11;s1s6;s15;s1s5;s17;s6;s19;s19;s19;s5;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7852005 0.4247439 0.3847245 1 -1450.70607245 -0.0000 alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -101.431925 -101.428240 -19.215469 -19.213046 -19.141926 -10.286094 -10.285271 -10.206028 -10.200151 -10.199848 -10.193098 -9.406948 -9.403226 -7.168775 -7.165224 -7.164971 -7.163906 -7.161463 -7.160330 -2.600241 -1.642386 -1.583832 -1.580951 -1.100473 -1.075031 -0.894431 -0.851862 -0.789352 -0.757240 -0.751158 -0.736423 -0.716904 -0.679365 -0.618074 -0.570957 -0.549079 -0.526907 -0.505854 -0.485289 -0.480234 -0.436901 -0.432813 -0.428874 -0.428522 -0.412469 -0.410477 -0.405326 -0.399046 -0.392310 -0.383080 -0.376019 -0.375104 -0.352516 -0.343059 -0.325796 -0.323110 -0.308488 -0.290018 -0.281535 -0.269900 -0.174567 -0.028728 -0.025791 -0.021583 -0.005698 0.018079 0.049110 0.056652 0.060619 0.067850 0.083578 0.089815 0.092496 0.104093 0.107848 0.109105 0.124786 0.135989 0.139866 0.151435 0.154235 0.158612 0.162817 0.171115 0.185400 0.192355 0.198165 0.211837 0.221632 0.233855 0.248450 0.321189 0.335624 0.359577 0.362175 0.375111 0.387477 0.407692 0.412072 0.433880 0.448623 0.452238 0.461518 0.466577 0.502786 0.519111 0.532659 0.550687 0.559379 0.578014 0.587937 0.594778 0.613178 0.625492 0.630429 0.637388 0.649608 0.651972 0.654164 0.658092 0.665224 0.670340 0.679081 0.693039 0.694520 0.700150 0.706936 0.712290 0.716485 0.721318 0.747310 0.759773 0.781007 0.788045 0.803089 0.811880 0.822204 0.836911 0.838693 0.842355 0.859526 0.873964 0.877487 0.882688 0.899337 0.952995 0.970452 0.974177 0.989293 1.000910 1.005526 1.032805 1.039893 1.066185 1.075656 1.108825 1.133332 1.148932 1.179152 1.191572 1.206944 1.234206 1.244892 1.256385 1.270651 1.299028 1.309904 1.328801 1.347703 1.365544 1.373769 1.394006 1.417609 1.447412 1.484607 1.487254 1.491176 1.507399 1.512717 1.521926 1.544769 1.559338 1.576678 1.588973 1.632531 1.645346 1.656574 1.682339 1.688074 1.704071 1.717207 1.733604 1.739059 1.757208 1.773982 1.777602 1.788449 1.799600 1.804504 1.807056 1.818579 1.828630 1.854685 1.855217 1.873872 1.909860 1.915709 1.932607 1.961219 1.970115 2.017449 2.031475 2.067654 2.095982 2.103933 2.132592 2.138039 2.158947 2.187926 2.196850 2.214186 2.246716 2.272547 2.354317 2.378320 2.390651 2.402688 2.463152 2.473683 2.478782 2.507411 2.527030 2.550438 2.598070 2.628619 2.649200 2.667211 2.704889 2.764222 2.786520 2.789992 2.819448 2.827008 2.837957 2.847525 2.869044 2.896103 2.905753 2.909715 2.916953 2.924700 2.933729 2.942153 2.997995 3.025536 3.060895 3.083774 3.094942 3.365335 3.385029 3.709189 3.720937 39.644703 136.956497 136.956451 28.742313 28.742653 28.753052 15.744365 15.742955 15.735763 15.735915 15.735534 15.735428 21.655768 21.655655 20.544460 20.553383 20.544610 20.555090 20.553200 20.554917 1.431050 1.923301 1.946649 1.947211 2.661964 2.880924 3.379634 1.735910 1.628393 3.082037 3.142916 1.402517 1.483423 1.552408 1.854846 1.601574 1.537184 1.807930 1.350352 1.291994 1.436781 1.334244 1.178064 1.279153 1.302701 1.465000 1.403516 1.271913 1.777413 1.316837 2.034604 1.770979 1.855773 2.051270 1.989150 2.173668 2.192997 2.010369 2.189022 2.269187 2.328459 2.113082 2.590323 2.295305 2.617672 2.216086 1.149008 1.046052 1.588540 0.729273 0.912334 1.029333 0.985983 0.830171 0.998401 0.873889 1.060602 0.894872 0.897149 0.984408 1.130423 1.015795 1.127060 1.215788 1.174799 1.308036 1.228715 1.610785 1.600007 1.437996 1.706209 1.708023 1.571930 1.595537 1.995297 1.526927 1.384630 1.432943 1.657572 1.738944 1.732558 1.845891 1.912649 1.881970 2.026177 1.899292 2.030799 2.316531 2.158259 2.214981 2.239256 1.968358 2.153437 2.166435 2.218871 2.267104 2.221394 2.367267 2.313612 2.223411 2.200973 2.413230 2.234500 2.278604 2.399562 2.289749 2.401073 2.389814 2.295047 2.646046 2.270679 2.158771 3.112577 2.258410 2.267442 2.787882 2.451056 2.530977 2.562451 2.612571 2.486200 2.662072 2.593832 2.726460 2.702899 2.836088 3.310435 2.580985 3.034321 2.695637 3.044322 3.096354 3.583605 3.716893 3.505909 3.164236 2.591235 3.021710 3.437883 3.203862 3.745809 2.924712 3.235317 3.419790 3.087341 3.044495 3.205103 2.789942 2.839623 2.601295 2.842820 2.864801 2.997282 2.804494 2.947537 2.600930 2.504227 2.512163 2.375020 2.616720 2.414733 3.212909 3.489433 3.051941 3.040784 3.249612 2.974427 2.961925 3.298992 3.015387 3.017522 3.104618 3.029340 2.968134 3.344643 3.144433 3.189016 3.096271 3.058200 3.291655 2.939344 3.074147 3.240013 3.059791 3.048346 3.291986 3.389791 3.268731 3.349034 3.061195 3.340291 3.391228 3.298918 3.387211 3.345096 3.341484 3.540449 3.548082 3.545322 4.071482 3.386278 3.839625 3.543653 3.598665 3.810561 3.717553 3.622245 3.716056 3.711584 3.853608 3.702933 4.166322 3.875352 4.115047 4.097620 4.235618 4.281426 4.506591 4.547285 4.529836 4.543169 4.545213 4.514152 4.508511 4.579424 4.598547 4.628500 4.621126 4.642730 4.624190 4.628541 4.645817 4.631359 4.670719 4.710966 4.722945 4.751555 4.766458 5.141117 5.232723 5.285047 5.779507 5.790747 8.626278 beta 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 O O O O O O O O O O O O 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0.9252 0.9623 0.12 0.2441 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 21 H 1 0.8781 -0.2904 0.3804 0.1017 0.8899 0.4447 -0.4676 -0.3518 0.8109 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 22 H 1 0.8438 0.5121 0.1602 -0.5356 0.8225 0.1915 -0.0337 -0.2474 0.9683 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 -0.0 -0.0 0.0 23 C 13 0.9388 0.3256 -0.1125 -0.1459 0.6715 0.7265 0.3121 -0.6656 0.6779 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 24 H 1 0.1892 0.9597 0.2078 0.9067 -0.252 0.3383 -0.377 -0.1244 0.9178 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 -0.0 0.0 0.0 25 H 1 13.5700 0.5450 1.0585 13.6222 -104.1179 -100.9788 -106.5222 0.3375 3.4828 0.0821 -0.2449 2.8941 -2.6493 0.3375 3.4828 0.0821 36.9214 -5.2549 -12.0061 18.8683 -7.5879 -8.0242 9.7753 2.7153 -5.2780 -0.5553 -2311.7703 -1002.4540 -762.8442 14.8999 36.5447 13.1239 4.6922 12.4549 -3.8972 -582.4371 -532.6718 -298.3607 2.0271 19.3188 -11.1740 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-C205-30 UVIQOSKI 2023-05-17T00:00:00.000 0 dodh-1-s wfx 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-1450.7060725 S2=0. S2-1=0. S2A=0. RMSD=4.129e-09 Dipole=-5.2603107,-0.8156253,-0.6218492 Quadrupole=0.6840172,2.1972478,-2.8812649,0.1144694,-2.0486831,-0.1844427 PG=C01 [X(C6H14Cl2Mo1O3)] 0 0.7755803682 0.1669927022 -0.3967046135 0 1.9548277489 -1.7115396206 0.5384086809 0 1.6326070465 0.7458174662 -1.6854984422 0 1.1012163686 1.492332079 1.57177341 0 -2.3144199101 0.3112769287 -0.6364032291 0 -2.0369496574 -1.1679080218 -0.2079216857 0 -2.0620692795 -1.3564576062 1.3060369605 0 -1.6697543146 -2.3510985326 1.5668821194 0 -1.4449872861 -0.6080450751 1.8250521491 0 -3.0881274878 -1.2987496307 1.6939029034 0 -3.5251718557 0.9199158942 0.0540871141 0 -3.4092641905 0.952005811 1.1472513903 0 -3.6809307193 1.945915733 -0.310024025 0 -4.4325314201 0.3436781213 -0.1749784444 0 -0.6594814589 -1.3965508621 -0.6654841765 0 -0.2795634143 -2.2201389688 -0.2925160537 0 -1.1250273598 1.0600158261 -0.2176067438 0 -1.2395210701 1.6150709447 0.5786510307 0 -2.9339137863 -2.1793793081 -0.9062733508 0 -2.797295005 -2.1574148981 -1.9948924678 0 -2.6976322246 -3.1941555629 -0.5523390649 0 -3.9921195606 -1.9892070152 -0.6755027919 0 -2.4041106258 0.481837922 -2.1483158963 0 -3.3408628392 0.0568904511 -2.5334685219 0 -2.3890143409 1.5537325668 -2.3895662585 0 -1.5630376557 -0.0005419939 -2.6649606724