Gaussian 09 GINC-KIMIK6002 CGARCIA Opt freq EM64L-G09RevD.01 27-Jun-2019 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 90 C1[X(C13H13NO4Rh)] C1[X(C13H13NO4Rh)] RwB97XD GenECP FOpt #p opt freq=noraman wb97xd/genecp scrf=(Smd,solvent=dichloroethane) temperature=385.15 337.0488999999999 1 1 AuxInfo=1/0/N:9,7,8,5,6,4,31,29,30;15,17,21,19,23;25,2,1,3;14/E:(2,3)(4,5)(8,9);(1,2,3,4,5);(3,4);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8-1,9.1;1.3,2.3,3.3,4.3,5.3;2.3,3.1,4-1;/rA:32O1C3OC3CC3C3C3C3HHHHRhCHCHCHCHCHCHHHOO1NH/rB:s1;s2;;s4;s4;s5;s6;s7s8;s5;s7;s8;s9;s3s5;s14;s15;s14s15;s17;s14s17;s19;s14s15;s21;s14s19s21;s23;s2;s25;s25;s25;s14;;s4s29s30;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3428.inp" -scrdir="/scratch/" nprocshared=8 mem=8000MB chk=CGET_0016_TS_CH_C6H5NO2_110.chk #p opt freq=noraman wb97xd/genecp scrf=(Smd,solvent=dichloroethane) te 1/14=-1,18=20,19=15,26=3,38=1,112=385150/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=1,72=10,74=-58/1,2,3 4//1 5/5=2,38=5,53=10/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/14=-1,18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=10,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=10/2 7//1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Opt freq 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 12 16 12 12 12 12 12 12 2 2 2 2 103 12 1 12 1 12 1 12 1 12 1 12 1 1 1 16 16 14 2 15.9949146 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 2.0141018 2.0141018 2.0141018 2.0141018 102.9048000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 14.0030740 2.0141018 0 0 0 0 0 0 0 0 0 2 2 2 2 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 0 0 2 2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 14 14 14 14 14 15 15 15 17 17 19 19 21 21 23 25 25 25 29 30 2 3 25 14 5 6 31 7 10 14 8 32 9 11 9 12 13 15 17 19 21 23 16 17 21 18 19 20 23 22 23 24 26 27 28 31 31 1.2546 1.2769 1.5026 2.0758 1.402 1.3846 1.4498 1.3985 1.2719 2.2507 1.3928 1.0837 1.3947 1.0852 1.3944 1.0843 1.0848 2.1749 2.154 2.1604 2.1789 2.1233 1.0815 1.4462 1.4104 1.0815 1.4172 1.0818 1.4314 1.0815 1.442 1.0812 1.0938 1.0894 1.0923 1.2551 1.2065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 1 1 3 2 5 5 6 4 4 4 7 7 10 4 4 8 5 5 9 6 6 9 7 7 8 3 3 3 3 3 3 5 5 5 5 5 15 15 17 17 19 14 16 16 17 14 15 15 18 14 17 17 20 14 15 15 22 14 19 19 21 2 2 2 26 26 27 4 4 29 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 21 23 23 23 23 25 25 25 25 25 25 31 31 31 3 25 25 14 6 31 31 7 10 14 10 14 14 8 32 32 9 11 11 9 12 12 8 13 13 5 15 17 19 21 23 15 17 19 21 23 19 23 21 23 21 16 17 21 21 18 18 19 19 20 20 23 23 22 22 23 23 24 21 24 24 26 27 28 27 28 28 29 30 30 123.6463 120.0331 116.3144 122.1663 124.5776 116.5954 118.8171 116.2917 118.3923 104.9276 112.9505 124.6561 72.9357 117.2952 121.018 121.6741 120.8035 119.1515 120.0236 120.4343 119.4617 120.1038 120.5866 119.8118 119.599 99.692 149.2018 110.2822 92.0149 148.8827 109.8433 110.8096 149.7854 147.2669 91.6647 108.4507 64.5364 64.9802 64.504 65.2942 64.5954 122.8917 125.8354 126.0452 108.079 122.8439 126.0152 107.8594 126.1234 120.4884 125.7766 108.2049 125.6337 122.2919 125.9585 108.0972 125.7393 123.3703 107.5913 126.1335 126.2134 108.771 110.7835 109.623 109.5231 107.7295 110.3428 117.3225 120.8843 121.7931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 1 25 1 1 1 3 3 3 2 2 2 2 2 2 6 6 6 31 31 31 5 5 31 31 5 5 6 6 4 4 10 10 14 14 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 4 4 32 32 5 5 11 11 6 6 12 12 3 5 19 23 3 5 21 23 3 5 15 21 3 5 17 19 3 5 15 17 16 16 21 21 16 16 17 17 15 15 18 18 17 17 20 20 15 15 22 22 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 8 8 8 8 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 21 3 3 25 25 25 25 25 25 14 14 14 14 14 14 5 5 5 5 5 5 6 6 6 6 31 31 31 31 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 8 8 8 8 9 9 9 9 9 9 9 9 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 21 23 23 23 23 17 17 17 17 21 21 21 21 19 19 19 19 23 23 23 23 23 23 23 23 14 14 26 27 28 26 27 28 5 15 17 19 21 23 7 10 14 7 10 14 8 32 8 32 29 30 29 30 9 11 9 11 9 11 3 15 17 19 21 23 3 15 17 19 21 23 3 15 17 19 21 23 9 12 9 12 8 13 8 13 7 13 7 13 16 16 16 16 18 18 18 18 20 20 20 20 22 22 22 22 24 24 24 24 18 19 18 19 22 23 22 23 20 23 20 23 21 24 21 24 19 24 19 24 0.1919 -178.901 -110.6451 9.787 131.7977 68.4827 -171.0852 -49.0745 -4.9738 -177.0368 178.8921 144.3332 104.9003 108.7903 -0.6683 138.9234 -142.6791 178.173 -42.2353 36.1623 1.1946 179.9178 -177.6229 1.1003 -20.5529 159.3248 158.3582 -21.764 -0.317 178.0039 -142.0536 36.2673 133.3788 -48.3004 -109.2821 66.3802 63.4985 141.3485 99.8102 135.8829 112.8517 -71.4861 -74.3678 3.4822 -38.0561 -1.9833 6.3724 -177.9654 179.1529 -102.9971 -144.5354 -108.4626 -0.7378 179.389 -179.452 0.6748 0.7264 -179.8604 -177.5799 1.8334 -0.1776 -179.5921 179.6948 0.2803 114.2084 -57.4189 157.9201 -158.7369 55.3524 -117.0587 -158.0384 158.551 0.1837 111.6693 -159.0819 158.875 -113.7054 -1.74 158.9815 -158.3523 -54.5277 53.4761 158.4026 -158.3923 0.9233 -178.5761 178.7189 -0.7805 0.9382 175.9614 -176.8516 -1.8283 176.2871 3.1022 -3.2116 -176.3966 -4.2157 178.509 -177.4129 5.3117 3.7301 -178.9974 178.7671 -3.9603 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 192 192 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 39997 LenC2= 6516 LenP2D= 22459. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 346 RedAO= T EigKep= 4.95D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00241 0.00730 0.00921 0.01073 0.01638 0.01735 0.01960 0.02129 0.02151 0.02160 0.02174 0.02202 0.02242 0.02290 0.02578 0.02667 0.03107 0.03134 0.03495 0.03544 0.03613 0.03655 0.03749 0.03918 0.04247 0.04277 0.04313 0.04358 0.05109 0.06701 0.07091 0.07140 0.07299 0.07621 0.08715 0.10235 0.11571 0.12893 0.13496 0.14881 0.15755 0.15989 0.15995 0.15998 0.15999 0.16000 0.16002 0.16119 0.19003 0.19388 0.19621 0.20095 0.22000 0.22712 0.23090 0.24846 0.25000 0.25000 0.25040 0.27647 0.31262 0.32104 0.32443 0.33692 0.34366 0.34545 0.34886 0.35374 0.35415 0.35479 0.35552 0.35782 0.35815 0.35816 0.35819 0.35851 0.36047 0.36485 0.37556 0.39206 0.42192 0.45157 0.46240 0.46654 0.47766 0.52717 0.74102 0.81526 0.81630 1.01703 RFO step: Lambda=-8.75691825D-09. 1 2 0.00005630 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.37081 2.41293 2.83951 3.92275 2.64936 2.61660 2.73965 2.64273 2.40349 4.25306 2.63207 2.04788 2.63551 2.05077 2.63500 2.04900 2.05005 4.10993 4.07045 4.08256 4.11749 4.01244 2.04368 2.73292 2.66530 2.04372 2.67818 2.04424 2.70490 2.04365 2.72508 2.04315 2.06705 2.05862 2.06411 2.37178 2.27989 2.15803 2.09496 2.03008 2.13215 2.17429 2.03498 2.07374 2.02968 2.06635 1.83129 1.97138 2.17567 1.27295 2.04718 2.11216 2.12362 2.10841 2.07959 2.09481 2.10198 2.08500 2.09621 2.10463 2.09111 2.08740 1.73995 2.60407 1.92480 1.60597 2.59850 1.91713 1.93398 2.61423 2.57031 1.59985 1.89284 1.12637 1.13412 1.12581 1.13959 1.12741 2.14487 2.19624 2.19990 1.88633 2.14403 2.19938 1.88250 2.20127 2.10292 2.19522 1.88853 2.19272 2.13440 2.19839 1.88665 2.19456 2.15321 1.87783 2.20144 2.20284 1.89841 1.93353 1.91328 1.91154 1.88023 1.92585 2.04767 2.10982 2.12569 0.00337 -3.12233 -1.93106 0.17087 2.30036 1.19524 -2.98601 -0.85652 -0.08636 -3.08941 3.12272 2.51956 1.83130 1.89922 -0.01169 2.42470 -2.49023 3.10963 -0.73717 0.63109 0.02087 3.14014 -3.10003 0.01924 -0.35878 2.78062 2.76376 -0.38002 -0.00551 3.10679 -2.47933 0.63297 2.32787 -0.84301 -1.90718 1.15870 1.10839 2.46713 1.74217 2.37175 1.96982 -1.24749 -1.29780 0.06094 -0.66402 -0.03444 0.11139 -3.10591 3.12696 -1.79749 -2.52245 -1.89286 -0.01288 3.13091 -3.13200 0.01179 0.01267 -3.13913 -3.09938 0.03201 -0.00310 -3.13451 3.13628 0.00487 1.99332 -1.00213 2.75622 -2.77048 0.96609 -2.04303 -2.75829 2.76724 0.00321 1.94903 -2.77650 2.77289 -1.98450 -0.03034 2.77476 -2.76377 -0.95167 0.93336 2.76465 -2.76447 0.01611 -3.11674 3.11923 -0.01362 0.01637 3.07111 -3.08665 -0.03190 3.07679 0.05413 -0.05605 -3.07870 -0.07356 3.11558 -3.09643 0.09271 0.06509 -3.12410 3.12007 -0.06912 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 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0.00003 0.00003 0.00002 0.00001 0.00002 0.00003 0.00003 0.00004 0.00004 0.00004 0.00004 0.00001 0.00002 0.00002 0.00000 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00005 -0.00001 -0.00005 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 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 0.00001 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 -0.00003 -0.00003 -0.00003 0.00004 0.00004 0.00004 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00001 0.00004 0.00002 0.00004 -0.00001 0.00000 -0.00003 -0.00002 -0.00009 0.00014 -0.00007 0.00016 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00005 -0.00005 -0.00004 -0.00004 -0.00005 -0.00005 -0.00006 -0.00006 -0.00005 -0.00005 -0.00006 -0.00006 -0.00006 -0.00005 -0.00004 -0.00005 -0.00005 -0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.37081 2.41293 2.83951 3.92276 2.64936 2.61660 2.73965 2.64273 2.40350 4.25308 2.63207 2.04788 2.63551 2.05077 2.63500 2.04900 2.05005 4.10993 4.07045 4.08256 4.11750 4.01245 2.04368 2.73292 2.66530 2.04372 2.67818 2.04424 2.70490 2.04365 2.72508 2.04315 2.06705 2.05862 2.06411 2.37178 2.27989 2.15803 2.09496 2.03008 2.13217 2.17429 2.03499 2.07373 2.02967 2.06635 1.83132 1.97137 2.17566 1.27295 2.04719 2.11216 2.12361 2.10842 2.07959 2.09480 2.10198 2.08500 2.09621 2.10463 2.09111 2.08740 1.73995 2.60407 1.92480 1.60597 2.59849 1.91713 1.93398 2.61424 2.57030 1.59985 1.89283 1.12637 1.13412 1.12581 1.13959 1.12741 2.14487 2.19624 2.19990 1.88633 2.14403 2.19938 1.88250 2.20127 2.10292 2.19522 1.88853 2.19272 2.13440 2.19839 1.88665 2.19456 2.15321 1.87783 2.20144 2.20284 1.89841 1.93353 1.91328 1.91154 1.88023 1.92585 2.04768 2.10982 2.12569 0.00339 -3.12237 -1.93109 0.17084 2.30034 1.19528 -2.98597 -0.85648 -0.08634 -3.08941 3.12273 2.51957 1.83132 1.89923 -0.01167 2.42469 -2.49021 3.10967 -0.73715 0.63113 0.02086 3.14015 -3.10006 0.01922 -0.35887 2.78076 2.76369 -0.37986 -0.00553 3.10677 -2.47933 0.63297 2.32788 -0.84300 -1.90723 1.15866 1.10835 2.46708 1.74212 2.37170 1.96975 -1.24755 -1.29785 0.06088 -0.66408 -0.03450 0.11134 -3.10596 3.12692 -1.79754 -2.52250 -1.89292 -0.01288 3.13091 -3.13202 0.01178 0.01267 -3.13913 -3.09937 0.03201 -0.00310 -3.13450 3.13628 0.00487 1.99332 -1.00214 2.75622 -2.77048 0.96609 -2.04304 -2.75829 2.76724 0.00321 1.94902 -2.77650 2.77289 -1.98451 -0.03035 2.77476 -2.76377 -0.95168 0.93335 2.76465 -2.76447 0.01611 -3.11674 3.11923 -0.01362 0.01637 3.07112 -3.08665 -0.03190 3.07679 0.05413 -0.05605 -3.07870 -0.07356 3.11558 -3.09643 0.09271 0.06509 -3.12410 3.12007 -0.06912 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000003 0.000297 0.000056 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.630321e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 14 14 14 14 14 15 15 15 17 17 19 19 21 21 23 25 25 25 29 30 2 3 25 14 5 6 31 7 10 14 8 32 9 11 9 12 13 15 17 19 21 23 16 17 21 18 19 20 23 22 23 24 26 27 28 31 31 1.2546 1.2769 1.5026 2.0758 1.402 1.3846 1.4498 1.3985 1.2719 2.2506 1.3928 1.0837 1.3947 1.0852 1.3944 1.0843 1.0848 2.1749 2.154 2.1604 2.1789 2.1233 1.0815 1.4462 1.4104 1.0815 1.4172 1.0818 1.4314 1.0815 1.442 1.0812 1.0938 1.0894 1.0923 1.2551 1.2065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 1 1 3 2 5 5 6 4 4 4 7 7 10 4 4 8 5 5 9 6 6 9 7 7 8 3 3 3 3 3 3 5 5 5 5 5 15 15 17 17 19 14 16 16 17 14 15 15 18 14 17 17 20 14 15 15 22 14 19 19 21 2 2 2 26 26 27 4 4 29 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 21 23 23 23 23 25 25 25 25 25 25 31 31 31 3 25 25 14 6 31 31 7 10 14 10 14 14 8 32 32 9 11 11 9 12 12 8 13 13 5 15 17 19 21 23 15 17 19 21 23 19 23 21 23 21 16 17 21 21 18 18 19 19 20 20 23 23 22 22 23 23 24 21 24 24 26 27 28 27 28 28 29 30 30 123.6459 120.0326 116.3153 122.1632 124.5777 116.5956 118.8168 116.2919 118.393 104.9254 112.9516 124.6568 72.9346 117.295 121.018 121.6742 120.8033 119.1519 120.0235 120.4344 119.4615 120.104 120.5867 119.8118 119.5989 99.692 149.2024 110.283 92.0153 148.8829 109.8434 110.8089 149.7845 147.2679 91.6646 108.4515 64.5363 64.9801 64.5039 65.294 64.5957 122.8921 125.8355 126.0452 108.079 122.8441 126.0152 107.8595 126.1233 120.4882 125.7767 108.2048 125.6338 122.2919 125.9587 108.0971 125.7393 123.3699 107.5916 126.1333 126.2133 108.7712 110.7831 109.623 109.5231 107.7292 110.3434 117.323 120.8837 121.7932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 1 25 1 1 1 3 3 3 2 2 2 2 2 2 6 6 6 31 31 31 5 5 31 31 5 5 6 6 4 4 10 10 14 14 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 4 4 32 32 5 5 11 11 6 6 12 12 3 5 19 23 3 5 21 23 3 5 15 21 3 5 17 19 3 5 15 17 16 16 21 21 16 16 17 17 15 15 18 18 17 17 20 20 15 15 22 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 8 8 8 8 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 3 3 25 25 25 25 25 25 14 14 14 14 14 14 5 5 5 5 5 5 6 6 6 6 31 31 31 31 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 8 8 8 8 9 9 9 9 9 9 9 9 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 21 23 23 23 23 17 17 17 17 21 21 21 21 19 19 19 19 23 23 23 23 23 23 23 14 14 26 27 28 26 27 28 5 15 17 19 21 23 7 10 14 7 10 14 8 32 8 32 29 30 29 30 9 11 9 11 9 11 3 15 17 19 21 23 3 15 17 19 21 23 3 15 17 19 21 23 9 12 9 12 8 13 8 13 7 13 7 13 16 16 16 16 18 18 18 18 20 20 20 20 22 22 22 22 24 24 24 24 18 19 18 19 22 23 22 23 20 23 20 23 21 24 21 24 19 24 19 0.193 -178.8961 -110.6418 9.7901 131.8012 68.4823 -171.0858 -49.0747 -4.948 -177.0101 178.9189 144.3603 104.926 108.8171 -0.6699 138.9251 -142.6796 178.1684 -42.2366 36.1587 1.1958 179.917 -177.6186 1.1027 -20.5566 159.318 158.3517 -21.7737 -0.3158 178.0058 -142.0554 36.2662 133.3773 -48.3011 -109.2731 66.3888 63.5059 141.3559 99.819 135.8914 112.8622 -71.4759 -74.3587 3.4913 -38.0457 -1.9732 6.3824 -177.9557 179.1614 -102.9886 -144.5256 -108.4531 -0.7381 179.3877 -179.4504 0.6754 0.7259 -179.8588 -177.5811 1.8341 -0.1776 -179.5941 179.6958 0.2793 114.2086 -57.4178 157.9199 -158.7369 55.3526 -117.0569 -158.0382 158.5509 0.1841 111.6709 -159.082 158.875 -113.7037 -1.7385 158.9818 -158.3521 -54.5269 53.4773 158.4027 -158.3923 0.9228 -178.5761 178.7186 -0.7803 0.9381 175.9619 -176.8518 -1.828 176.2868 3.1015 -3.2114 -176.3967 -4.2149 178.5093 -177.4124 5.3118 3.7294 -178.9977 178.767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 2 4 5 6 7 8 9 15 17 19 21 23 25 10 11 12 13 16 18 20 22 24 26 27 28 32 1 3 29 30 31 6-31G(d,p) 14 LANL2DZ F 1 1.0 1.3500000000e+00 1.0000000000e+00 1 8 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 8 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 45 17 F and up 0 1 2 2 2 600.3243032 157.6910176 49.8841995 15.5966895 5.5099296 -0.05389580 -20.13162820 -105.36541210 -42.32743700 -3.66540430 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 59.3442526 83.7426061 18.4530248 12.4194606 8.8172913 2.97537280 25.12303060 626.09261450 -812.25493850 467.37293400 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 53.4309068 65.6671843 16.8369862 11.3042136 8.0312444 4.95372130 20.48711160 598.01201390 -718.40590280 382.81731510 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 64.3993653 43.4625053 19.4020301 4.6879328 3.02795320 24.75265160 142.68442890 32.14068570 0.00000000 0.00000000 0.00000000 0.00000000 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 8 No pseudopotential on this center. 30 8 No pseudopotential on this center. 31 7 No pseudopotential on this center. 32 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 1 282 IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 32 32 32 1.00e+00 60 F Grimme-D2 -0.0266631831 PCM (using non-symmetric T matrix) SMD-Coulomb. 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2.227226 3.931589 3.438651 0.000000 3.431261 4.226840 4.356822 3.369292 2.147557 3.894281 1.085222 3.403672 2.153452 2.520163 0.000000 6.105460 7.088813 7.189767 3.359717 3.904621 2.145048 3.403673 1.084283 2.153279 5.001207 4.296684 0.000000 5.340724 6.333864 6.493124 3.819144 3.407841 3.397744 2.150883 2.148367 1.084840 4.310899 2.477167 2.474064 0.000000 3.158596 2.960011 2.075829 2.942232 2.250674 4.199039 3.255905 4.787400 4.406593 2.236779 3.503692 5.832815 5.277840 0.000000 5.294444 5.117775 4.098183 3.900765 3.643293 4.735637 4.307277 5.241507 5.052899 4.192269 4.647013 6.096913 5.812732 2.174872 0.000000 5.881343 5.797662 4.837894 3.867582 3.984884 4.483229 4.680233 5.096279 5.181490 4.710491 5.211141 5.839927 5.976560 2.907614 1.081469 0.000000 5.191771 4.677942 3.471104 4.659280 4.252496 5.731428 5.089945 6.350803 6.071932 4.389490 5.271130 7.289026 6.859782 2.153975 1.446199 2.256636 0.000000 5.717900 5.063312 3.818047 5.220401 4.999805 6.307011 5.982481 7.086152 6.943623 5.046630 6.232388 8.010438 7.791290 2.887222 2.258415 2.715308 1.081491 0.000000 4.774950 4.199942 3.048240 5.028805 4.232411 6.175321 4.863786 6.592196 6.021137 4.139238 4.752723 7.582890 6.692397 2.160403 2.314561 3.357548 1.417233 2.232786 0.000000 4.935959 4.144624 3.007630 5.804806 4.936700 7.031548 5.590073 7.470837 6.838642 4.588976 5.361533 8.492467 7.493038 2.865138 3.360367 4.369334 2.229653 2.687677 1.081763 0.000000 4.937948 4.941216 4.098904 3.839317 3.177739 4.612538 3.433434 4.766577 4.241992 3.781814 3.551728 5.638261 4.842762 2.178889 1.410417 2.225741 2.312304 3.355227 2.318617 3.363693 0.000000 5.246179 5.487986 4.830146 3.734811 3.122395 4.219023 2.993132 4.102621 3.525171 3.982244 3.163296 4.874798 3.997976 2.904274 2.224889 2.681846 3.358705 4.367916 3.362842 4.374079 1.081455 0.000000 4.537928 4.316595 3.436538 4.537966 3.549487 5.531728 3.817307 5.675584 4.923554 3.685919 3.585864 6.630187 5.465172 2.123302 2.309190 3.355343 2.307577 3.353038 1.431373 2.241260 1.442049 2.251857 0.000000 4.576872 4.442086 3.781020 5.040294 3.853039 5.984718 3.815951 5.927494 4.956974 3.868437 3.285387 6.864761 5.331575 2.864063 3.352891 4.365799 3.351714 4.363634 2.245646 2.700381 2.256262 2.713163 1.081188 0.000000 2.391404 1.502605 2.364162 5.543522 4.808375 6.820809 5.657303 7.418353 6.915733 3.560016 5.528250 8.458361 7.667848 4.350340 6.449970 7.152823 5.801584 6.031750 5.237206 4.906854 6.325376 6.928029 5.536838 5.565788 0.000000 3.034518 2.124165 2.715224 6.251662 5.339930 7.540888 6.037290 8.020720 7.362021 4.112707 5.722889 9.073618 8.024437 4.683619 6.703092 7.520661 5.950048 6.227845 5.159308 4.657292 6.463268 7.101702 5.467733 5.347668 1.093835 0.000000 2.524368 2.146211 3.267801 5.802777 5.129259 6.971859 5.877259 7.517278 7.038039 3.869627 5.760889 8.506695 7.746588 5.103704 7.257461 7.907559 6.738143 7.003147 6.196343 5.930218 7.061383 7.551402 6.350104 6.307001 1.089373 1.783155 0.000000 3.156661 2.133839 2.599457 5.903247 5.354762 7.211740 6.370006 7.970094 7.605821 4.178787 6.352701 9.009994 8.435594 4.623316 6.597361 7.234604 5.808367 5.839574 5.416684 5.026183 6.697949 7.398774 5.960189 6.144331 1.092281 1.765567 1.790842 0.000000 3.411696 3.355789 2.857556 2.312451 2.690389 3.533228 4.071634 4.659634 4.871921 2.707852 4.742516 5.617066 5.931659 2.211625 3.369405 3.437812 3.460263 3.616938 4.080806 4.650906 3.938635 4.430897 4.299066 5.060881 4.575500 5.324875 5.120907 4.540944 0.000000 4.546634 4.906624 4.799480 2.313658 3.513498 2.774698 4.673039 4.156331 4.928122 3.863885 5.616871 4.844161 5.994363 4.132638 4.895735 4.563503 5.366536 5.480334 6.113691 6.771700 5.424430 5.573821 6.107565 6.814708 6.014550 6.932886 6.244912 5.987241 2.150900 0.000000 3.657087 3.999716 3.796190 1.449762 2.426364 2.440136 3.692298 3.701008 4.183497 2.799627 4.569136 4.580004 5.268290 2.962906 3.927146 3.788328 4.393772 4.664300 5.009531 5.688677 4.324868 4.525481 4.931451 5.613352 5.264179 6.086426 5.604578 5.356013 1.255091 1.206468 0.000000 5.420080 6.176829 6.159445 2.153624 3.440902 1.083689 3.893068 2.167831 3.410676 4.384479 4.977814 2.495277 4.304758 4.939984 5.288656 4.843599 6.286109 6.727501 6.907853 7.773298 5.388157 5.035784 6.391381 6.935907 7.492373 8.290915 7.620599 7.770809 3.867240 2.520239 2.663950 0.000000 C13H13NO4Rh(1+) 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 0 0 0 0 0 0 337.0488999999999 AuxInfo=1/0/N:9,7,8,5,6,4,31,29,30;15,17,21,19,23;25,2,1,3;14/E:(2,3)(4,5)(8,9);(1,2,3,4,5);(3,4);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8-1,9.1;1.3,2.3,3.3,4.3,5.3;2.3,3.1,4-1;/rA:32O1C3OC3CC3C3C3C3HHHHRhCHCHCHCHCHCHHHOO1NH/rB:s1;s2;;s4;s4;s5;s6;s7s8;s5;s7;s8;s9;s3s5;s14;s15;s14s15;s17;s14s17;s19;s14s15;s21;s14s19s21;s23;s2;s25;s25;s25;s14;;s4s29s30;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4281614 0.3166543 0.2639906 -19.36353 -19.35657 -19.29416 -19.28067 -14.73768 -10.44019 -10.38736 -10.37856 -10.37847 -10.37593 -10.37543 -10.37531 -10.34512 -10.33976 -10.33813 -10.33696 -10.33506 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0.67641 0.68264 0.68947 0.70226 0.70402 0.71412 0.71746 0.72314 0.76180 0.76590 0.77165 0.77690 0.79118 0.80701 0.81989 0.84420 0.85067 0.85838 0.86844 0.87265 0.87962 0.88811 0.89511 0.90086 0.90312 0.90738 0.91221 0.91976 0.92294 0.93291 0.94279 0.96004 0.96626 0.97146 0.99140 0.99827 1.00834 1.02065 1.02432 1.03728 1.04687 1.05258 1.07673 1.09428 1.10339 1.10933 1.12704 1.15357 1.16515 1.17211 1.19109 1.20203 1.20912 1.24607 1.24734 1.25063 1.26793 1.28009 1.30639 1.31419 1.32961 1.34031 1.34620 1.37428 1.37847 1.38599 1.40057 1.40532 1.42623 1.43404 1.45088 1.46034 1.47072 1.47778 1.49834 1.51544 1.53081 1.53361 1.54425 1.57087 1.58381 1.61753 1.66148 1.67883 1.68939 1.70793 1.72460 1.75638 1.77860 1.78513 1.79705 1.82410 1.83404 1.84934 1.85985 1.86523 1.88117 1.88844 1.90241 1.90431 1.91616 1.93814 1.94194 1.95500 1.97048 1.98098 1.98241 1.99055 2.00018 2.02215 2.03625 2.04128 2.05494 2.07183 2.08204 2.10639 2.10953 2.11754 2.12667 2.13819 2.14196 2.14888 2.15366 2.16298 2.17076 2.17466 2.19258 2.19867 2.20628 2.22357 2.27955 2.29099 2.32136 2.34715 2.36175 2.38335 2.39090 2.39795 2.42780 2.44398 2.44643 2.45408 2.45812 2.46160 2.46703 2.47310 2.47596 2.48518 2.48583 2.49215 2.49471 2.50861 2.51218 2.52132 2.52785 2.53968 2.55019 2.56767 2.57265 2.58112 2.58414 2.60238 2.61302 2.62056 2.64081 2.64392 2.64801 2.65373 2.68625 2.69944 2.72464 2.74616 2.76145 2.76876 2.77921 2.79033 2.79510 2.80260 2.82658 2.83561 2.84162 2.87473 2.90070 2.93336 2.95725 2.96163 2.99208 3.00614 3.02366 3.03817 3.06493 3.11195 3.13586 3.19449 3.20320 3.26558 3.29299 3.31421 3.32232 3.32868 3.34320 3.34686 3.40068 3.40458 3.51649 3.54333 3.56241 3.68568 3.84736 3.85207 3.94987 7.24742 1-A. -0.0747 -8.2862 -3.5173 9.0022 -79.9832 -101.8302 -109.1002 2.5325 4.2775 -1.0920 16.9880 -4.8590 -12.1290 2.5325 4.2775 -1.0920 -13.1038 -15.3226 -19.8762 54.5684 -18.7093 -19.8645 14.4511 -36.4328 11.9596 -9.3644 -2213.1703 -1821.2503 -1025.3975 33.0577 37.2120 88.0228 -7.4838 52.8634 -7.6624 -721.6976 -560.5394 -481.6059 -5.1486 -14.0367 12.3327 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.0488999999999 AuxInfo=1/0/N:9,7,8,5,6,4,31,29,30;15,17,21,19,23;25,2,1,3;14/E:(2,3)(4,5)(8,9);(1,2,3,4,5);(3,4);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8-1,9.1;1.3,2.3,3.3,4.3,5.3;2.3,3.1,4-1;/rA:32O1C3OC3CC3C3C3C3HHHHRhCHCHCHCHCHCHHHOO1NH/rB:s1;s2;;s4;s4;s5;s6;s7s8;s5;s7;s8;s9;s3s5;s14;s15;s14s15;s17;s14s17;s19;s14s15;s21;s14s19s21;s23;s2;s25;s25;s25;s14;;s4s29s30;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.254580 0.000000 2.231479 1.276869 0.000000 3.460974 4.138319 4.076837 0.000000 2.627118 3.337172 3.308687 1.401980 0.000000 4.628254 5.445033 5.452493 1.384646 2.467022 0.000000 3.386752 4.256041 4.343688 2.378691 1.398473 2.809582 0.000000 5.077350 6.026976 6.108404 2.371921 2.820360 1.392831 2.422483 0.000000 4.565182 5.531520 5.649331 2.734308 2.428650 2.419063 1.394654 1.394381 0.000000 1.377180 2.119636 2.383088 2.297615 1.271874 3.503342 2.227239 3.931604 3.438667 0.000000 3.431973 4.227233 4.356983 3.369294 2.147559 3.894284 1.085222 3.403673 2.153451 2.520183 0.000000 6.105128 7.088609 7.189686 3.359713 3.904618 2.145047 3.403676 1.084284 2.153282 5.001227 4.296686 0.000000 5.341003 6.334021 6.493188 3.819141 3.407837 3.397744 2.150883 2.148367 1.084840 4.310923 2.477166 2.474066 0.000000 3.158510 2.959971 2.075830 2.942145 2.250621 4.198955 3.255866 4.787327 4.406540 2.236711 3.503675 5.832738 5.277789 0.000000 5.294343 5.117746 4.098200 3.900762 3.643242 4.735613 4.307139 5.241413 5.052754 4.192214 4.646831 6.096805 5.812536 2.174882 0.000000 5.881095 5.797564 4.837916 3.867599 3.984837 4.483192 4.680057 5.096126 5.181277 4.710477 5.210920 5.839745 5.976275 2.907630 1.081469 0.000000 5.191730 4.677951 3.471131 4.659216 4.252448 5.731350 5.089869 6.350709 6.071840 4.389435 5.271050 7.288919 6.859668 2.153987 1.446202 2.256639 0.000000 5.717743 5.063268 3.818082 5.220305 4.999754 6.306880 5.982402 7.086010 6.943504 5.046608 6.232326 8.010271 7.791153 2.887236 2.258417 2.715311 1.081491 0.000000 4.775178 4.200087 3.048247 5.028744 4.232366 6.175282 4.863766 6.592178 6.021131 4.139120 4.752705 7.582875 6.692393 2.160399 2.314564 3.357551 1.417232 2.232785 0.000000 4.936277 4.144828 3.007635 5.804718 4.936658 7.031487 5.590091 7.470826 6.838669 4.588854 5.361582 8.492460 7.493088 2.865131 3.360370 4.369338 2.229653 2.687677 1.081763 0.000000 4.938066 4.941276 4.098901 3.839358 3.177692 4.612604 3.433313 4.766588 4.241921 3.781692 3.551515 5.638278 4.842640 2.178884 1.410417 2.225740 2.312305 3.355228 2.318621 3.363697 0.000000 5.246302 5.488037 4.830137 3.734917 3.122359 4.219174 2.992969 4.102687 3.525090 3.982120 3.162985 4.874877 3.997812 2.904268 2.224890 2.681848 3.358707 4.367918 3.362845 4.374081 1.081454 0.000000 4.538285 4.316780 3.436534 4.537966 3.549454 5.531773 3.817288 5.675641 4.923588 3.685763 3.585796 6.630257 5.465199 2.123293 2.309187 3.355341 2.307573 3.353033 1.431372 2.241260 1.442049 2.251857 0.000000 4.577442 4.442361 3.781005 5.040311 3.853019 5.984805 3.815988 5.927622 4.957089 3.868246 3.285372 6.864916 5.331705 2.864050 3.352888 4.365798 3.351710 4.363629 2.245643 2.700379 2.256261 2.713161 1.081189 0.000000 2.391399 1.502605 2.364173 5.543161 4.808251 6.820438 5.657371 7.418147 6.915722 3.559909 5.528535 8.458144 7.667949 4.350323 6.449983 7.152799 5.801647 6.031806 5.237329 4.907030 6.325406 6.928033 5.536941 5.565922 0.000000 3.034498 2.124169 2.715237 6.251185 5.339599 7.540388 6.037077 8.020313 7.361746 4.112303 5.722839 9.073200 8.024243 4.683587 6.703170 7.520714 5.950265 6.228138 5.159538 4.657640 6.463262 7.101604 5.467803 5.347690 1.093837 0.000000 2.524357 2.146207 3.267806 5.802299 5.129124 6.971357 5.877398 7.517017 7.038065 3.869551 5.761334 8.506415 7.746778 5.103663 7.257427 7.907445 6.738163 7.003115 6.196504 5.930456 7.061439 7.551443 6.350294 6.307292 1.089374 1.783156 0.000000 3.156673 2.133838 2.599473 5.903171 5.354855 7.211659 6.370229 7.970137 7.605998 4.178939 6.353058 9.010031 8.435847 4.623350 6.597382 7.234647 5.808355 5.839553 5.416636 5.026095 6.697964 7.398806 5.960173 6.144306 1.092279 1.765564 1.790847 0.000000 3.410875 3.355247 2.857308 2.312460 2.690416 3.533214 4.071643 4.659616 4.871914 2.707934 4.742534 5.617040 5.931646 2.211483 3.369358 3.437849 3.460102 3.616757 4.080599 4.650653 3.938588 4.430916 4.298929 5.060745 4.575118 5.324532 5.120383 4.540802 0.000000 4.545360 4.905787 4.799111 2.313652 3.513480 2.774709 4.673030 4.156340 4.928123 3.863858 5.616861 4.844176 5.994366 4.132520 4.895837 4.563717 5.366480 5.480230 6.113570 6.771495 5.424533 5.574019 6.107535 6.814662 6.013797 6.932171 6.243884 5.986832 2.150902 0.000000 3.656060 3.999068 3.795906 1.449763 2.426366 2.440131 3.692299 3.701001 4.183493 2.799651 4.569140 4.579996 5.268286 2.962778 3.927162 3.788419 4.393671 4.664163 5.009393 5.688484 4.324898 4.525590 4.931388 5.613289 5.263652 6.085893 5.603866 5.355792 1.255092 1.206468 0.000000 5.419234 6.176310 6.159232 2.153622 3.440900 1.083689 3.893071 2.167832 3.410678 4.384492 4.977818 2.495277 4.304759 4.939887 5.288653 4.843599 6.286020 6.727343 6.907798 7.773206 5.388250 5.035982 6.391428 6.935994 7.491891 8.290349 7.619930 7.770639 3.867214 2.520265 2.663942 0.000000 C13H13NO4Rh(1+) 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 0 0 0 0 0 0 337.0488999999999 AuxInfo=1/0/N:9,7,8,5,6,4,31,29,30;15,17,21,19,23;25,2,1,3;14/E:(2,3)(4,5)(8,9);(1,2,3,4,5);(3,4);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8-1,9.1;1.3,2.3,3.3,4.3,5.3;2.3,3.1,4-1;/rA:32O1C3OC3CC3C3C3C3HHHHRhCHCHCHCHCHCHHHOO1NH/rB:s1;s2;;s4;s4;s5;s6;s7s8;s5;s7;s8;s9;s3s5;s14;s15;s14s15;s17;s14s17;s19;s14s15;s21;s14s19s21;s23;s2;s25;s25;s25;s14;;s4s29s30;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4281662 0.3166857 0.2639928 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 45. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 368 368 368 368 368 MxSgAt= 32 MxSgA2= 32. Grimme-D2 -0.0266671145 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0266643888 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection DiChloroEthane 10.125000 2.087447 Grimme-D2 -0.0266638182 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None On-the-fly selection DiChloroEthane 10.125000 2.087447 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 39997 LenC2= 6516 LenP2D= 22461. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 346 RedAO= T EigKep= 4.95D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 45. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 368 368 368 368 368 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -963.963237809704 -965.710066463080 -1.746828653376 -967.433287203545 -1.723220740465 -967.768544738381 -0.335257534836 -967.836723547393 -0.068178809013 -967.853148187895 -0.016424640502 -967.854900641729 -0.001752453833 -967.855316207341 -0.000415565612 -967.855432037107 -0.000115829766 -967.855474866054 -0.000042828946 -967.855488842605 -0.000013976552 -967.855492814395 -0.000003971790 -967.855493452411 -0.000000638016 -967.855493632781 -0.000000180370 -967.855493657682 -0.000000024901 -967.855493660798 -0.000000003116 -967.855493662475 -0.000000001677 -967.855493662722 -0.000000000247 -967.855493662763 -0.000000000041 -967.855493662782 -0.000000000019 -967.855493662554 0.000000000228 -967.855493663 21 8.915538488890e+02 -5.608331479012e+03 2.050591999185e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 432729 IEndB= 432729 NGot= 1048576000 MDV= 1048296442 LenX= 1048296442 LenY= 1048159840 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -2.94029434e-02 -3.26006107e+00 -1.38380624e+00 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 8 6 8 6 6 6 6 6 6 1 1 1 1 45 6 1 6 1 6 1 6 1 6 1 6 1 1 1 8 8 7 1 -0.000031394 0.000004721 0.000022930 -0.000017266 0.000006377 -0.000018808 -0.000005769 0.000014509 -0.000006178 -0.000004563 -0.000016313 0.000009023 -0.000000488 0.000018282 0.000022865 0.000004451 -0.000017492 0.000018794 -0.000006139 -0.000010748 0.000008353 -0.000000463 -0.000021772 0.000021078 -0.000005204 -0.000020336 0.000015753 0.000002329 -0.000023702 -0.000043358 -0.000012119 -0.000007815 0.000004911 -0.000000973 -0.000028070 0.000026390 -0.000009961 -0.000022629 0.000019262 0.000000765 0.000007688 0.000001595 0.000018922 0.000005886 -0.000000420 0.000025765 0.000000734 0.000004232 0.000021110 0.000012345 -0.000009044 0.000023414 0.000016987 -0.000010816 0.000011420 0.000016641 -0.000010284 0.000007689 0.000020560 -0.000017206 0.000011643 0.000002051 0.000003162 0.000011315 -0.000004209 0.000006267 0.000004840 0.000008405 -0.000005419 -0.000000202 0.000007636 -0.000007154 -0.000020886 0.000014854 -0.000022526 -0.000020594 0.000019110 -0.000022781 -0.000028433 0.000010792 -0.000017504 -0.000015720 0.000016980 -0.000022180 0.000007710 -0.000010082 -0.000003197 0.000004263 -0.000013067 0.000011166 0.000017776 0.000011426 0.000000624 0.000006760 -0.000019748 0.000020467 0.000043358 0.000015322 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -967.855493595182 -967.855494012250 -0.000000417068 -967.855494044479 -0.000000032228 -967.855494052950 -0.000000008471 -967.855494055437 -0.000000002487 -967.855494055925 -0.000000000488 -967.855494056103 -0.000000000178 -967.855494056180 -0.000000000076 -967.855494056140 0.000000000040 -967.855494056 9 8.915539865671e+02 -5.608384342770e+03 2.050618319125e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 432729 IEndB= 432729 NGot= 1048576000 MDV= 1048296442 LenX= 1048296442 LenY= 1048159840 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) PT7134.800S 2019-06-27T17:28:58.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O C O C C C C C C H H H H Rh C H C H C H C H C H C H H H O O N H -0.539522 0.644854 -0.546604 0.274019 -0.381876 -0.103855 -0.116712 -0.140698 -0.102006 0.415631 0.189380 0.194687 0.187885 0.309422 -0.098804 0.239792 -0.122208 0.243331 -0.056612 0.246809 -0.055547 0.233432 -0.152086 0.236491 -0.458402 0.188249 0.171786 0.184272 -0.400161 -0.344102 0.452332 0.206823 1.00000 -19.36353 -19.35657 -19.29416 -19.28069 -14.73768 -10.44020 -10.38736 -10.37855 -10.37847 -10.37593 -10.37543 -10.37531 -10.34512 -10.33976 -10.33812 -10.33696 -10.33506 -10.29920 -3.30706 -2.12629 -2.09081 -2.08921 -1.38630 -1.20721 -1.20126 -1.10599 -1.05925 -1.01649 -0.93695 -0.88820 -0.88272 -0.87481 -0.84734 -0.82398 -0.74433 -0.72922 -0.69445 -0.69326 -0.68958 -0.67894 -0.67103 -0.66109 -0.65332 -0.62816 -0.59710 -0.57762 -0.57187 -0.56237 -0.55669 -0.55273 -0.54636 -0.54555 -0.52361 -0.51972 -0.51951 -0.50444 -0.49137 -0.48521 -0.47857 -0.47310 -0.46415 -0.45859 -0.45270 -0.44057 -0.42774 -0.42011 -0.40980 -0.40820 -0.38331 -0.37816 -0.36851 -0.35298 -0.34836 -0.07085 -0.05207 -0.03873 0.02713 0.05137 0.07378 0.08113 0.08421 0.08699 0.08880 0.09366 0.12948 0.16924 0.18325 0.20019 0.21922 0.21993 0.22452 0.22943 0.23605 0.24245 0.24499 0.24556 0.25780 0.25962 0.26585 0.27516 0.28606 0.29019 0.30481 0.31720 0.32079 0.32612 0.34239 0.35188 0.36937 0.37638 0.37906 0.39040 0.40149 0.41855 0.45306 0.47039 0.48517 0.49780 0.52590 0.53680 0.54450 0.56149 0.57237 0.58338 0.59016 0.61952 0.62209 0.63360 0.63761 0.64621 0.65336 0.65684 0.66454 0.66870 0.67641 0.68263 0.68947 0.70226 0.70402 0.71412 0.71745 0.72314 0.76179 0.76590 0.77165 0.77691 0.79119 0.80701 0.81989 0.84420 0.85069 0.85841 0.86846 0.87266 0.87963 0.88811 0.89512 0.90087 0.90312 0.90738 0.91221 0.91975 0.92295 0.93290 0.94280 0.96003 0.96626 0.97145 0.99140 0.99826 1.00834 1.02065 1.02433 1.03729 1.04688 1.05254 1.07675 1.09427 1.10340 1.10934 1.12703 1.15357 1.16515 1.17212 1.19111 1.20203 1.20912 1.24606 1.24732 1.25061 1.26796 1.28011 1.30639 1.31418 1.32962 1.34033 1.34621 1.37429 1.37847 1.38600 1.40058 1.40531 1.42621 1.43405 1.45088 1.46033 1.47073 1.47782 1.49838 1.51545 1.53082 1.53358 1.54428 1.57085 1.58382 1.61749 1.66147 1.67888 1.68942 1.70792 1.72460 1.75639 1.77862 1.78511 1.79706 1.82408 1.83405 1.84937 1.85984 1.86524 1.88118 1.88845 1.90242 1.90433 1.91616 1.93816 1.94193 1.95499 1.97046 1.98099 1.98242 1.99056 2.00017 2.02214 2.03627 2.04129 2.05494 2.07180 2.08204 2.10641 2.10953 2.11754 2.12668 2.13822 2.14195 2.14887 2.15368 2.16297 2.17077 2.17465 2.19258 2.19869 2.20630 2.22359 2.27955 2.29095 2.32142 2.34717 2.36173 2.38335 2.39091 2.39795 2.42779 2.44400 2.44644 2.45410 2.45812 2.46161 2.46701 2.47313 2.47594 2.48520 2.48584 2.49216 2.49471 2.50861 2.51217 2.52132 2.52786 2.53964 2.55020 2.56767 2.57265 2.58113 2.58415 2.60235 2.61303 2.62058 2.64082 2.64395 2.64803 2.65373 2.68619 2.69954 2.72465 2.74617 2.76147 2.76876 2.77920 2.79033 2.79512 2.80261 2.82663 2.83565 2.84162 2.87469 2.90075 2.93336 2.95725 2.96163 2.99209 3.00615 3.02366 3.03817 3.06491 3.11194 3.13586 3.19449 3.20322 3.26559 3.29299 3.31421 3.32232 3.32868 3.34320 3.34686 3.40070 3.40456 3.51649 3.54332 3.56241 3.68580 3.84737 3.85207 3.94988 7.24767 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O C O C C C C C C H H H H Rh C H C H C H C H C H C H H H O O N H -0.539511 0.644870 -0.546596 0.273979 -0.381830 -0.103853 -0.116713 -0.140707 -0.102001 0.415641 0.189377 0.194683 0.187882 0.309405 -0.098795 0.239789 -0.122203 0.243326 -0.056619 0.246805 -0.055559 0.233428 -0.152090 0.236484 -0.458404 0.188258 0.171792 0.184271 -0.400171 -0.344094 0.452333 0.206823 1.00000 -2.88972544e-02 -3.25981790e+00 -1.38407987e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0734 -8.2856 -3.5180 9.0018 -79.9870 -101.8296 -109.0960 2.5377 4.2759 -1.0936 16.9839 -4.8587 -12.1251 2.5377 4.2759 -1.0936 -13.0996 -15.3034 -19.8768 54.5717 -18.7202 -19.8539 14.4540 -36.4260 11.9460 -9.3707 -2213.0474 -1821.3507 -1025.2199 33.0808 37.1389 88.0549 -7.5907 52.7689 -7.7462 -721.7011 -560.4837 -481.5885 -5.1515 -14.0555 12.3505 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -967.8554941 6.153E-9 1.405E-5 12.6275273,-3.6127756,-9.0147517,1.8848947,3.1789098,-0.8134512 C01 [X(C13H13N1O4Rh1)] -0.0292671 -3.2598146 -1.3840799 -0.000018857 0.000007139 -0.000007475 -0.000003128 0.000002473 -0.000017554 -0.000005344 0.000017891 -0.000018273 0.000001067 -0.000015673 0.000011972 -0.000008174 -0.000018130 0.000009119 0.000001891 -0.000018861 0.000016993 -0.000009995 -0.000009477 0.000008855 -0.000002170 -0.000021287 0.000020882 -0.000006571 -0.000018873 0.000016608 -0.000006247 0.000007748 -0.000000788 -0.000012337 -0.000008874 0.000005462 -0.000000369 -0.000027816 0.000026146 -0.000010172 -0.000022334 0.000018858 0.000008616 0.000001713 -0.000000328 0.000020591 0.000006140 0.000000699 0.000026132 0.000001296 0.000004013 0.000020173 0.000012260 -0.000008423 0.000023525 0.000016757 -0.000010592 0.000012031 0.000013776 -0.000009389 0.000007751 0.000020229 -0.000017411 0.000015132 0.000002410 0.000001907 0.000011166 -0.000004633 0.000006747 0.000003414 0.000005856 -0.000009030 -0.000000275 0.000006795 -0.000007086 -0.000023635 0.000015793 -0.000015374 -0.000023762 0.000017401 -0.000022323 -0.000027665 0.000011347 -0.000016504 -0.000015522 0.000019039 -0.000021154 0.000002690 -0.000007259 0.000002992 0.000006985 -0.000017532 0.000012691 0.000006135 0.000024397 -0.000002446 0.000006924 -0.000019709 0.000020205 337.0488999999999 AuxInfo=1/0/N:9,7,8,5,6,4,31,29,30;15,17,21,19,23;25,2,1,3;14/E:(2,3)(4,5)(8,9);(1,2,3,4,5);(3,4);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8-1,9.1;1.3,2.3,3.3,4.3,5.3;2.3,3.1,4-1;/rA:32O1C3OC3CC3C3C3C3HHHHRhCHCHCHCHCHCHHHOO1NH/rB:s1;s2;;s4;s4;s5;s6;s7s8;s5;s7;s8;s9;s3s5;s14;s15;s14s15;s17;s14s17;s19;s14s15;s21;s14s19s21;s23;s2;s25;s25;s25;s14;;s4s29s30;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK6002 CGARCIA Opt freq EM64L-G09RevD.01 90 C1[X(C13H13NO4Rh)] RwB97XD GenECP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.0488999999999 AuxInfo=1/0/N:9,7,8,5,6,4,31,29,30;15,17,21,19,23;25,2,1,3;14/E:(2,3)(4,5)(8,9);(1,2,3,4,5);(3,4);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8-1,9.1;1.3,2.3,3.3,4.3,5.3;2.3,3.1,4-1;/rA:32O1C3OC3CC3C3C3C3HHHHRhCHCHCHCHCHCHHHOO1NH/rB:s1;s2;;s4;s4;s5;s6;s7s8;s5;s7;s8;s9;s3s5;s14;s15;s14s15;s17;s14s17;s19;s14s15;s21;s14s19s21;s23;s2;s25;s25;s25;s14;;s4s29s30;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Opt freq Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 12 16 12 12 12 12 12 12 2 2 2 2 103 12 1 12 1 12 1 12 1 12 1 12 1 1 1 16 16 14 2 15.9949146 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 2.0141018 2.0141018 2.0141018 2.0141018 102.9048000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 14.0030740 2.0141018 0 0 0 0 0 0 0 0 0 2 2 2 2 1 0 1 0 1 0 1 0 1 0 1 0 1 1 1 0 0 2 2 -5.6000000 -3.6000000 -5.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -229.5000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -5.6000000 -4.5500000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "CGET_0016_TS_CH_C6H5NO2_110.chk" Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 14 14 14 14 14 15 15 15 17 17 19 19 21 21 23 25 25 25 29 30 2 3 25 14 5 6 31 7 10 14 8 32 9 11 9 12 13 15 17 19 21 23 16 17 21 18 19 20 23 22 23 24 26 27 28 31 31 1.2546 1.2769 1.5026 2.0758 1.402 1.3846 1.4498 1.3985 1.2719 2.2506 1.3928 1.0837 1.3947 1.0852 1.3944 1.0843 1.0848 2.1749 2.154 2.1604 2.1789 2.1233 1.0815 1.4462 1.4104 1.0815 1.4172 1.0818 1.4314 1.0815 1.442 1.0812 1.0938 1.0894 1.0923 1.2551 1.2065 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 1 1 3 2 5 5 6 4 4 4 7 7 10 4 4 8 5 5 9 6 6 9 7 7 8 3 3 3 3 3 3 5 5 5 5 5 15 15 17 17 19 14 16 16 17 14 15 15 18 14 17 17 20 14 15 15 22 14 19 19 21 2 2 2 26 26 27 4 4 29 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 21 23 23 23 23 25 25 25 25 25 25 31 31 31 3 25 25 14 6 31 31 7 10 14 10 14 14 8 32 32 9 11 11 9 12 12 8 13 13 5 15 17 19 21 23 15 17 19 21 23 19 23 21 23 21 16 17 21 21 18 18 19 19 20 20 23 23 22 22 23 23 24 21 24 24 26 27 28 27 28 28 29 30 30 123.6459 120.0326 116.3153 122.1632 124.5777 116.5956 118.8168 116.2919 118.393 104.9254 112.9516 124.6568 72.9346 117.295 121.018 121.6742 120.8033 119.1519 120.0235 120.4344 119.4615 120.104 120.5867 119.8118 119.5989 99.692 149.2024 110.283 92.0153 148.8829 109.8434 110.8089 149.7845 147.2679 91.6646 108.4515 64.5363 64.9801 64.5039 65.294 64.5957 122.8921 125.8355 126.0452 108.079 122.8441 126.0152 107.8595 126.1233 120.4882 125.7767 108.2048 125.6338 122.2919 125.9587 108.0971 125.7393 123.3699 107.5916 126.1333 126.2133 108.7712 110.7831 109.623 109.5231 107.7292 110.3434 117.323 120.8837 121.7932 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 1 25 1 1 1 3 3 3 2 2 2 2 2 2 6 6 6 31 31 31 5 5 31 31 5 5 6 6 4 4 10 10 14 14 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 4 4 32 32 5 5 11 11 6 6 12 12 3 5 19 23 3 5 21 23 3 5 15 21 3 5 17 19 3 5 15 17 16 16 21 21 16 16 17 17 15 15 18 18 17 17 20 20 15 15 22 22 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 8 8 8 8 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 21 3 3 25 25 25 25 25 25 14 14 14 14 14 14 5 5 5 5 5 5 6 6 6 6 31 31 31 31 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 8 8 8 8 9 9 9 9 9 9 9 9 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 21 23 23 23 23 17 17 17 17 21 21 21 21 19 19 19 19 23 23 23 23 23 23 23 23 14 14 26 27 28 26 27 28 5 15 17 19 21 23 7 10 14 7 10 14 8 32 8 32 29 30 29 30 9 11 9 11 9 11 3 15 17 19 21 23 3 15 17 19 21 23 3 15 17 19 21 23 9 12 9 12 8 13 8 13 7 13 7 13 16 16 16 16 18 18 18 18 20 20 20 20 22 22 22 22 24 24 24 24 18 19 18 19 22 23 22 23 20 23 20 23 21 24 21 24 19 24 19 24 0.193 -178.8961 -110.6418 9.7901 131.8012 68.4823 -171.0858 -49.0747 -4.948 -177.0101 178.9189 144.3603 104.926 108.8171 -0.6699 138.9251 -142.6796 178.1684 -42.2366 36.1587 1.1958 179.917 -177.6186 1.1027 -20.5566 159.318 158.3517 -21.7737 -0.3158 178.0058 -142.0554 36.2662 133.3773 -48.3011 -109.2731 66.3888 63.5059 141.3559 99.819 135.8914 112.8622 -71.4759 -74.3587 3.4913 -38.0457 -1.9732 6.3824 -177.9557 179.1614 -102.9886 -144.5256 -108.4531 -0.7381 179.3877 -179.4504 0.6754 0.7259 -179.8588 -177.5811 1.8341 -0.1776 -179.5941 179.6958 0.2793 114.2086 -57.4178 157.9199 -158.7369 55.3526 -117.0569 -158.0382 158.5509 0.1841 111.6709 -159.082 158.875 -113.7037 -1.7385 158.9818 -158.3521 -54.5269 53.4773 158.4027 -158.3923 0.9228 -178.5761 178.7186 -0.7803 0.9381 175.9619 -176.8518 -1.828 176.2868 3.1015 -3.2114 -176.3967 -4.2149 178.5093 -177.4124 5.3118 3.7294 -178.9977 178.767 -3.96 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 Red2BG is reusing G-inverse. 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. -0.10285 0.00048 0.00143 0.00529 0.00623 0.00667 0.01177 0.01258 0.01288 0.01346 0.01588 0.01669 0.01681 0.01700 0.01777 0.01869 0.02043 0.02244 0.02311 0.02380 0.02565 0.02614 0.02634 0.02813 0.02849 0.03206 0.03470 0.03530 0.03720 0.03840 0.04454 0.04795 0.05438 0.05543 0.05715 0.06681 0.07786 0.08604 0.09872 0.09986 0.10860 0.11397 0.11834 0.12234 0.12506 0.12632 0.12745 0.14064 0.14326 0.17030 0.17380 0.17932 0.18604 0.19646 0.21350 0.21796 0.25007 0.25340 0.26714 0.26825 0.28385 0.28736 0.29169 0.29373 0.31907 0.34995 0.35298 0.36055 0.36709 0.37113 0.37300 0.37453 0.38175 0.38200 0.38303 0.38393 0.38433 0.39239 0.40051 0.42390 0.43563 0.47675 0.48393 0.52351 0.53809 0.57796 0.77258 0.84813 1.19331 1.38313 Angle between quadratic step and forces= 69.72 degrees. 1 2 0.00010876 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 2.37081 2.41293 2.83951 3.92275 2.64936 2.61660 2.73965 2.64273 2.40349 4.25306 2.63207 2.04788 2.63551 2.05077 2.63500 2.04900 2.05005 4.10993 4.07045 4.08256 4.11749 4.01244 2.04368 2.73292 2.66530 2.04372 2.67818 2.04424 2.70490 2.04365 2.72508 2.04315 2.06705 2.05862 2.06411 2.37178 2.27989 2.15803 2.09496 2.03008 2.13215 2.17429 2.03498 2.07374 2.02968 2.06635 1.83129 1.97138 2.17567 1.27295 2.04718 2.11216 2.12362 2.10841 2.07959 2.09481 2.10198 2.08500 2.09621 2.10463 2.09111 2.08740 1.73995 2.60407 1.92480 1.60597 2.59850 1.91713 1.93398 2.61423 2.57031 1.59985 1.89284 1.12637 1.13412 1.12581 1.13959 1.12741 2.14487 2.19624 2.19990 1.88633 2.14403 2.19938 1.88250 2.20127 2.10292 2.19522 1.88853 2.19272 2.13440 2.19839 1.88665 2.19456 2.15321 1.87783 2.20144 2.20284 1.89841 1.93353 1.91328 1.91154 1.88023 1.92585 2.04767 2.10982 2.12569 0.00337 -3.12233 -1.93106 0.17087 2.30036 1.19524 -2.98601 -0.85652 -0.08636 -3.08941 3.12272 2.51956 1.83130 1.89922 -0.01169 2.42470 -2.49023 3.10963 -0.73717 0.63109 0.02087 3.14014 -3.10003 0.01924 -0.35878 2.78062 2.76376 -0.38002 -0.00551 3.10679 -2.47933 0.63297 2.32787 -0.84301 -1.90718 1.15870 1.10839 2.46713 1.74217 2.37175 1.96982 -1.24749 -1.29780 0.06094 -0.66402 -0.03444 0.11139 -3.10591 3.12696 -1.79749 -2.52245 -1.89286 -0.01288 3.13091 -3.13200 0.01179 0.01267 -3.13913 -3.09938 0.03201 -0.00310 -3.13451 3.13628 0.00487 1.99332 -1.00213 2.75622 -2.77048 0.96609 -2.04303 -2.75829 2.76724 0.00321 1.94903 -2.77650 2.77289 -1.98450 -0.03034 2.77476 -2.76377 -0.95167 0.93336 2.76465 -2.76447 0.01611 -3.11674 3.11923 -0.01362 0.01637 3.07111 -3.08665 -0.03190 3.07679 0.05413 -0.05605 -3.07870 -0.07356 3.11558 -3.09643 0.09271 0.06509 -3.12410 3.12007 -0.06912 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00004 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00000 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 -0.00002 -0.00002 -0.00002 0.00003 0.00003 -0.00003 0.00000 -0.00003 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 0.00000 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 -0.00001 0.00001 0.00000 -0.00005 -0.00012 0.00001 0.00001 0.00000 0.00007 0.00007 0.00007 0.00014 0.00007 0.00009 0.00009 0.00011 0.00010 0.00002 0.00001 0.00005 0.00002 0.00001 0.00005 -0.00002 -0.00001 -0.00002 0.00000 -0.00004 0.00015 -0.00004 0.00015 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00016 -0.00012 -0.00007 -0.00008 -0.00013 -0.00012 -0.00014 -0.00010 -0.00005 -0.00006 -0.00012 -0.00010 -0.00015 -0.00012 -0.00006 -0.00007 -0.00013 -0.00012 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00004 0.00000 0.00000 0.00002 -0.00008 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00002 -0.00005 0.00000 0.00000 -0.00001 -0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00004 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00000 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 -0.00002 -0.00002 -0.00002 0.00003 0.00003 -0.00003 0.00000 -0.00003 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 0.00000 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 -0.00001 0.00001 0.00000 -0.00005 -0.00012 0.00001 0.00001 0.00000 0.00007 0.00007 0.00007 0.00014 0.00007 0.00009 0.00009 0.00011 0.00010 0.00002 0.00001 0.00005 0.00002 0.00001 0.00005 -0.00002 -0.00001 -0.00002 0.00000 -0.00004 0.00015 -0.00004 0.00015 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00016 -0.00012 -0.00007 -0.00008 -0.00013 -0.00012 -0.00014 -0.00010 -0.00005 -0.00006 -0.00012 -0.00010 -0.00015 -0.00012 -0.00006 -0.00007 -0.00013 -0.00012 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00004 0.00000 0.00000 0.00002 -0.00008 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.00002 -0.00005 0.00000 0.00000 -0.00001 -0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 2.37082 2.41292 2.83951 3.92277 2.64936 2.61660 2.73965 2.64273 2.40353 4.25311 2.63207 2.04788 2.63551 2.05077 2.63500 2.04900 2.05005 4.10992 4.07044 4.08256 4.11750 4.01245 2.04368 2.73292 2.66530 2.04372 2.67818 2.04424 2.70491 2.04365 2.72508 2.04315 2.06705 2.05862 2.06411 2.37178 2.27989 2.15803 2.09495 2.03009 2.13218 2.17429 2.03497 2.07375 2.02967 2.06635 1.83131 1.97137 2.17564 1.27298 2.04718 2.11217 2.12361 2.10842 2.07959 2.09481 2.10198 2.08500 2.09621 2.10463 2.09111 2.08740 1.73994 2.60406 1.92479 1.60595 2.59848 1.91711 1.93401 2.61426 2.57028 1.59985 1.89281 1.12637 1.13412 1.12581 1.13960 1.12741 2.14488 2.19624 2.19990 1.88633 2.14403 2.19938 1.88250 2.20127 2.10291 2.19522 1.88853 2.19272 2.13440 2.19839 1.88665 2.19456 2.15321 1.87782 2.20144 2.20284 1.89841 1.93353 1.91329 1.91154 1.88023 1.92585 2.04766 2.10983 2.12569 0.00332 -3.12244 -1.93106 0.17087 2.30037 1.19532 -2.98594 -0.85645 -0.08622 -3.08934 3.12281 2.51966 1.83142 1.89931 -0.01167 2.42471 -2.49018 3.10965 -0.73716 0.63114 0.02085 3.14014 -3.10005 0.01924 -0.35882 2.78077 2.76371 -0.37988 -0.00552 3.10677 -2.47934 0.63296 2.32785 -0.84304 -1.90733 1.15858 1.10832 2.46705 1.74203 2.37163 1.96968 -1.24759 -1.29785 0.06088 -0.66414 -0.03454 0.11124 -3.10603 3.12689 -1.79756 -2.52258 -1.89298 -0.01287 3.13092 -3.13201 0.01179 0.01267 -3.13914 -3.09937 0.03200 -0.00310 -3.13450 3.13628 0.00488 1.99335 -1.00217 2.75622 -2.77048 0.96610 -2.04311 -2.75829 2.76724 0.00322 1.94895 -2.77650 2.77289 -1.98453 -0.03040 2.77475 -2.76377 -0.95168 0.93331 2.76465 -2.76447 0.01609 -3.11675 3.11923 -0.01361 0.01638 3.07112 -3.08666 -0.03191 3.07678 0.05413 -0.05605 -3.07870 -0.07356 3.11558 -3.09643 0.09271 0.06509 -3.12409 3.12008 -0.06911 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000003 0.000447 0.000109 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.623520e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 14 14 14 14 14 15 15 15 17 17 19 19 21 21 23 25 25 25 29 30 2 3 25 14 5 6 31 7 10 14 8 32 9 11 9 12 13 15 17 19 21 23 16 17 21 18 19 20 23 22 23 24 26 27 28 31 31 1.2546 1.2769 1.5026 2.0758 1.402 1.3846 1.4498 1.3985 1.2719 2.2506 1.3928 1.0837 1.3947 1.0852 1.3944 1.0843 1.0848 2.1749 2.154 2.1604 2.1789 2.1233 1.0815 1.4462 1.4104 1.0815 1.4172 1.0818 1.4314 1.0815 1.442 1.0812 1.0938 1.0894 1.0923 1.2551 1.2065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 1 1 3 2 5 5 6 4 4 4 7 7 10 4 4 8 5 5 9 6 6 9 7 7 8 3 3 3 3 3 3 5 5 5 5 5 15 15 17 17 19 14 16 16 17 14 15 15 18 14 17 17 20 14 15 15 22 14 19 19 21 2 2 2 26 26 27 4 4 29 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 21 23 23 23 23 25 25 25 25 25 25 31 31 31 3 25 25 14 6 31 31 7 10 14 10 14 14 8 32 32 9 11 11 9 12 12 8 13 13 5 15 17 19 21 23 15 17 19 21 23 19 23 21 23 21 16 17 21 21 18 18 19 19 20 20 23 23 22 22 23 23 24 21 24 24 26 27 28 27 28 28 29 30 30 123.6459 120.0326 116.3153 122.1632 124.5777 116.5956 118.8168 116.2919 118.393 104.9254 112.9516 124.6568 72.9346 117.295 121.018 121.6742 120.8033 119.1519 120.0235 120.4344 119.4615 120.104 120.5867 119.8118 119.5989 99.692 149.2024 110.283 92.0153 148.8829 109.8434 110.8089 149.7845 147.2679 91.6646 108.4515 64.5363 64.9801 64.5039 65.294 64.5957 122.8921 125.8355 126.0452 108.079 122.8441 126.0152 107.8595 126.1233 120.4882 125.7767 108.2048 125.6338 122.2919 125.9587 108.0971 125.7393 123.3699 107.5916 126.1333 126.2133 108.7712 110.7831 109.623 109.5231 107.7292 110.3434 117.323 120.8837 121.7932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 1 25 1 1 1 3 3 3 2 2 2 2 2 2 6 6 6 31 31 31 5 5 31 31 5 5 6 6 4 4 10 10 14 14 4 4 4 4 4 4 7 7 7 7 7 7 10 10 10 10 10 10 4 4 32 32 5 5 11 11 6 6 12 12 3 5 19 23 3 5 21 23 3 5 15 21 3 5 17 19 3 5 15 17 16 16 21 21 16 16 17 17 15 15 18 18 17 17 20 20 15 15 22 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 7 8 8 8 8 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 3 3 25 25 25 25 25 25 14 14 14 14 14 14 5 5 5 5 5 5 6 6 6 6 31 31 31 31 7 7 7 7 7 7 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 8 8 8 8 9 9 9 9 9 9 9 9 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 21 23 23 23 23 17 17 17 17 21 21 21 21 19 19 19 19 23 23 23 23 23 23 23 14 14 26 27 28 26 27 28 5 15 17 19 21 23 7 10 14 7 10 14 8 32 8 32 29 30 29 30 9 11 9 11 9 11 3 15 17 19 21 23 3 15 17 19 21 23 3 15 17 19 21 23 9 12 9 12 8 13 8 13 7 13 7 13 16 16 16 16 18 18 18 18 20 20 20 20 22 22 22 22 24 24 24 24 18 19 18 19 22 23 22 23 20 23 20 23 21 24 21 24 19 24 19 0.193 -178.8961 -110.6418 9.7901 131.8012 68.4823 -171.0858 -49.0747 -4.948 -177.0101 178.9189 144.3603 104.926 108.8171 -0.6699 138.9251 -142.6796 178.1684 -42.2366 36.1587 1.1958 179.917 -177.6186 1.1027 -20.5566 159.318 158.3517 -21.7737 -0.3158 178.0058 -142.0554 36.2662 133.3773 -48.3011 -109.2731 66.3888 63.5059 141.3559 99.819 135.8914 112.8622 -71.4759 -74.3587 3.4913 -38.0457 -1.9732 6.3824 -177.9557 179.1614 -102.9886 -144.5256 -108.4531 -0.7381 179.3877 -179.4504 0.6754 0.7259 -179.8588 -177.5811 1.8341 -0.1776 -179.5941 179.6958 0.2793 114.2086 -57.4178 157.9199 -158.7369 55.3526 -117.0569 -158.0382 158.5509 0.1841 111.6709 -159.082 158.875 -113.7037 -1.7385 158.9818 -158.3521 -54.5269 53.4773 158.4027 -158.3923 0.9228 -178.5761 178.7186 -0.7803 0.9381 175.9619 -176.8518 -1.828 176.2868 3.1015 -3.2114 -176.3967 -4.2149 178.5093 -177.4124 5.3118 3.7294 -178.9977 178.767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0266638182 PCM (using non-symmetric T matrix) SMD-Coulomb. Total charges None Matrix inversion DiChloroEthane 10.125000 2.087447 0.000000 1.254580 0.000000 2.231479 1.276869 0.000000 3.460974 4.138319 4.076837 0.000000 2.627118 3.337172 3.308687 1.401980 0.000000 4.628254 5.445033 5.452493 1.384646 2.467022 0.000000 3.386752 4.256041 4.343688 2.378691 1.398473 2.809582 0.000000 5.077350 6.026976 6.108404 2.371921 2.820360 1.392831 2.422483 0.000000 4.565182 5.531520 5.649331 2.734308 2.428650 2.419063 1.394654 1.394381 0.000000 1.377180 2.119636 2.383088 2.297615 1.271874 3.503342 2.227239 3.931604 3.438667 0.000000 3.431973 4.227233 4.356983 3.369294 2.147559 3.894284 1.085222 3.403673 2.153451 2.520183 0.000000 6.105128 7.088609 7.189686 3.359713 3.904618 2.145047 3.403676 1.084284 2.153282 5.001227 4.296686 0.000000 5.341003 6.334021 6.493188 3.819141 3.407837 3.397744 2.150883 2.148367 1.084840 4.310923 2.477166 2.474066 0.000000 3.158510 2.959971 2.075830 2.942145 2.250621 4.198955 3.255866 4.787327 4.406540 2.236711 3.503675 5.832738 5.277789 0.000000 5.294343 5.117746 4.098200 3.900762 3.643242 4.735613 4.307139 5.241413 5.052754 4.192214 4.646831 6.096805 5.812536 2.174882 0.000000 5.881095 5.797564 4.837916 3.867599 3.984837 4.483192 4.680057 5.096126 5.181277 4.710477 5.210920 5.839745 5.976275 2.907630 1.081469 0.000000 5.191730 4.677951 3.471131 4.659216 4.252448 5.731350 5.089869 6.350709 6.071840 4.389435 5.271050 7.288919 6.859668 2.153987 1.446202 2.256639 0.000000 5.717743 5.063268 3.818082 5.220305 4.999754 6.306880 5.982402 7.086010 6.943504 5.046608 6.232326 8.010271 7.791153 2.887236 2.258417 2.715311 1.081491 0.000000 4.775178 4.200087 3.048247 5.028744 4.232366 6.175282 4.863766 6.592178 6.021131 4.139120 4.752705 7.582875 6.692393 2.160399 2.314564 3.357551 1.417232 2.232785 0.000000 4.936277 4.144828 3.007635 5.804718 4.936658 7.031487 5.590091 7.470826 6.838669 4.588854 5.361582 8.492460 7.493088 2.865131 3.360370 4.369338 2.229653 2.687677 1.081763 0.000000 4.938066 4.941276 4.098901 3.839358 3.177692 4.612604 3.433313 4.766588 4.241921 3.781692 3.551515 5.638278 4.842640 2.178884 1.410417 2.225740 2.312305 3.355228 2.318621 3.363697 0.000000 5.246302 5.488037 4.830137 3.734917 3.122359 4.219174 2.992969 4.102687 3.525090 3.982120 3.162985 4.874877 3.997812 2.904268 2.224890 2.681848 3.358707 4.367918 3.362845 4.374081 1.081454 0.000000 4.538285 4.316780 3.436534 4.537966 3.549454 5.531773 3.817288 5.675641 4.923588 3.685763 3.585796 6.630257 5.465199 2.123293 2.309187 3.355341 2.307573 3.353033 1.431372 2.241260 1.442049 2.251857 0.000000 4.577442 4.442361 3.781005 5.040311 3.853019 5.984805 3.815988 5.927622 4.957089 3.868246 3.285372 6.864916 5.331705 2.864050 3.352888 4.365798 3.351710 4.363629 2.245643 2.700379 2.256261 2.713161 1.081189 0.000000 2.391399 1.502605 2.364173 5.543161 4.808251 6.820438 5.657371 7.418147 6.915722 3.559909 5.528535 8.458144 7.667949 4.350323 6.449983 7.152799 5.801647 6.031806 5.237329 4.907030 6.325406 6.928033 5.536941 5.565922 0.000000 3.034498 2.124169 2.715237 6.251185 5.339599 7.540388 6.037077 8.020313 7.361746 4.112303 5.722839 9.073200 8.024243 4.683587 6.703170 7.520714 5.950265 6.228138 5.159538 4.657640 6.463262 7.101604 5.467803 5.347690 1.093837 0.000000 2.524357 2.146207 3.267806 5.802299 5.129124 6.971357 5.877398 7.517017 7.038065 3.869551 5.761334 8.506415 7.746778 5.103663 7.257427 7.907445 6.738163 7.003115 6.196504 5.930456 7.061439 7.551443 6.350294 6.307292 1.089374 1.783156 0.000000 3.156673 2.133838 2.599473 5.903171 5.354855 7.211659 6.370229 7.970137 7.605998 4.178939 6.353058 9.010031 8.435847 4.623350 6.597382 7.234647 5.808355 5.839553 5.416636 5.026095 6.697964 7.398806 5.960173 6.144306 1.092279 1.765564 1.790847 0.000000 3.410875 3.355247 2.857308 2.312460 2.690416 3.533214 4.071643 4.659616 4.871914 2.707934 4.742534 5.617040 5.931646 2.211483 3.369358 3.437849 3.460102 3.616757 4.080599 4.650653 3.938588 4.430916 4.298929 5.060745 4.575118 5.324532 5.120383 4.540802 0.000000 4.545360 4.905787 4.799111 2.313652 3.513480 2.774709 4.673030 4.156340 4.928123 3.863858 5.616861 4.844176 5.994366 4.132520 4.895837 4.563717 5.366480 5.480230 6.113570 6.771495 5.424533 5.574019 6.107535 6.814662 6.013797 6.932171 6.243884 5.986832 2.150902 0.000000 3.656060 3.999068 3.795906 1.449763 2.426366 2.440131 3.692299 3.701001 4.183493 2.799651 4.569140 4.579996 5.268286 2.962778 3.927162 3.788419 4.393671 4.664163 5.009393 5.688484 4.324898 4.525590 4.931388 5.613289 5.263652 6.085893 5.603866 5.355792 1.255092 1.206468 0.000000 5.419234 6.176310 6.159232 2.153622 3.440900 1.083689 3.893071 2.167832 3.410678 4.384492 4.977818 2.495277 4.304759 4.939887 5.288653 4.843599 6.286020 6.727343 6.907798 7.773206 5.388250 5.035982 6.391428 6.935994 7.491891 8.290349 7.619930 7.770639 3.867214 2.520265 2.663942 0.000000 C13H13NO4Rh(1+) 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 0 0 0 0 0 0 337.0488999999999 AuxInfo=1/0/N:9,7,8,5,6,4,31,29,30;15,17,21,19,23;25,2,1,3;14/E:(2,3)(4,5)(8,9);(1,2,3,4,5);(3,4);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8-1,9.1;1.3,2.3,3.3,4.3,5.3;2.3,3.1,4-1;/rA:32O1C3OC3CC3C3C3C3HHHHRhCHCHCHCHCHCHHHOO1NH/rB:s1;s2;;s4;s4;s5;s6;s7s8;s5;s7;s8;s9;s3s5;s14;s15;s14s15;s17;s14s17;s19;s14s15;s21;s14s19s21;s23;s2;s25;s25;s25;s14;;s4s29s30;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4281662 0.3166857 0.2639928 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 39997 LenC2= 6516 LenP2D= 22461. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 346 RedAO= T EigKep= 4.95D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 45. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 368 368 368 368 368 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -967.855494056207 -967.855494056 1 8.915539866865e+02 -5.608384348438e+03 2.050618324674e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 432729 IEndB= 432729 NGot= 1048576000 MDV= 1048296442 LenX= 1048296442 LenY= 1048159840 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 10.1250, EpsInf= 2.0874) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 1048575330 using IRadAn= 2. Defaulting to unpruned grid for atomic number 45. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 99 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. Defaulting to unpruned grid for atomic number 45. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 2.01D-14 1.01D-09 XBig12= 1.29D+02 4.55D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.01D-14 1.01D-09 XBig12= 2.59D+01 1.06D+00. 96 vectors produced by pass 2 Test12= 2.01D-14 1.01D-09 XBig12= 1.40D+00 1.27D-01. 96 vectors produced by pass 3 Test12= 2.01D-14 1.01D-09 XBig12= 2.74D-02 1.96D-02. 96 vectors produced by pass 4 Test12= 2.01D-14 1.01D-09 XBig12= 2.79D-04 1.50D-03. 96 vectors produced by pass 5 Test12= 2.01D-14 1.01D-09 XBig12= 2.26D-06 1.49D-04. 96 vectors produced by pass 6 Test12= 2.01D-14 1.01D-09 XBig12= 1.37D-08 1.02D-05. 56 vectors produced by pass 7 Test12= 2.01D-14 1.01D-09 XBig12= 7.58D-11 6.62D-07. 4 vectors produced by pass 8 Test12= 2.01D-14 1.01D-09 XBig12= 3.92D-13 5.54D-08. 3 vectors produced by pass 9 Test12= 2.01D-14 1.01D-09 XBig12= 2.07D-15 4.23D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 735 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 317.876 -9.650 237.074 8.738 8.467 228.657 255.175 -6.038 207.095 2.490 12.885 214.624 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12142.700S 2019-06-27T17:54:20.000+02:00 -19.36353 -19.35657 -19.29416 -19.28068 -14.73768 -10.44020 -10.38736 -10.37855 -10.37847 -10.37593 -10.37543 -10.37531 -10.34512 -10.33976 -10.33812 -10.33696 -10.33506 -10.29920 -3.30706 -2.12629 -2.09081 -2.08921 -1.38630 -1.20721 -1.20126 -1.10599 -1.05925 -1.01649 -0.93695 -0.88820 -0.88272 -0.87481 -0.84734 -0.82398 -0.74433 -0.72922 -0.69445 -0.69326 -0.68958 -0.67894 -0.67103 -0.66109 -0.65332 -0.62816 -0.59710 -0.57762 -0.57187 -0.56237 -0.55669 -0.55273 -0.54636 -0.54555 -0.52361 -0.51972 -0.51951 -0.50444 -0.49137 -0.48521 -0.47857 -0.47310 -0.46415 -0.45859 -0.45270 -0.44057 -0.42774 -0.42011 -0.40980 -0.40820 -0.38331 -0.37816 -0.36851 -0.35298 -0.34836 -0.07085 -0.05207 -0.03873 0.02713 0.05137 0.07378 0.08113 0.08421 0.08699 0.08880 0.09366 0.12948 0.16924 0.18325 0.20019 0.21922 0.21993 0.22452 0.22943 0.23605 0.24245 0.24499 0.24556 0.25780 0.25962 0.26585 0.27516 0.28606 0.29019 0.30481 0.31720 0.32079 0.32612 0.34239 0.35188 0.36937 0.37638 0.37906 0.39040 0.40149 0.41855 0.45306 0.47039 0.48517 0.49780 0.52590 0.53680 0.54450 0.56149 0.57237 0.58338 0.59016 0.61952 0.62209 0.63360 0.63761 0.64621 0.65336 0.65684 0.66454 0.66870 0.67641 0.68263 0.68947 0.70226 0.70402 0.71412 0.71745 0.72314 0.76179 0.76590 0.77165 0.77691 0.79119 0.80701 0.81989 0.84420 0.85069 0.85841 0.86846 0.87266 0.87963 0.88811 0.89512 0.90087 0.90312 0.90738 0.91221 0.91975 0.92295 0.93290 0.94280 0.96003 0.96626 0.97145 0.99140 0.99826 1.00834 1.02065 1.02433 1.03729 1.04688 1.05254 1.07675 1.09427 1.10340 1.10934 1.12703 1.15357 1.16515 1.17212 1.19111 1.20203 1.20912 1.24606 1.24732 1.25061 1.26796 1.28011 1.30639 1.31418 1.32962 1.34033 1.34621 1.37429 1.37847 1.38600 1.40058 1.40531 1.42621 1.43405 1.45088 1.46033 1.47073 1.47782 1.49838 1.51545 1.53082 1.53358 1.54428 1.57085 1.58382 1.61749 1.66147 1.67888 1.68942 1.70792 1.72460 1.75639 1.77862 1.78511 1.79706 1.82408 1.83405 1.84937 1.85984 1.86524 1.88118 1.88845 1.90242 1.90433 1.91616 1.93816 1.94193 1.95499 1.97046 1.98099 1.98242 1.99056 2.00017 2.02214 2.03627 2.04129 2.05494 2.07180 2.08204 2.10641 2.10953 2.11754 2.12668 2.13822 2.14195 2.14887 2.15368 2.16297 2.17077 2.17465 2.19258 2.19869 2.20630 2.22359 2.27955 2.29095 2.32142 2.34717 2.36173 2.38335 2.39091 2.39795 2.42779 2.44400 2.44644 2.45410 2.45812 2.46161 2.46701 2.47313 2.47594 2.48520 2.48584 2.49216 2.49471 2.50861 2.51217 2.52132 2.52786 2.53964 2.55020 2.56767 2.57265 2.58113 2.58415 2.60235 2.61303 2.62058 2.64082 2.64395 2.64803 2.65373 2.68619 2.69954 2.72465 2.74617 2.76147 2.76876 2.77920 2.79033 2.79512 2.80261 2.82663 2.83565 2.84162 2.87469 2.90075 2.93336 2.95725 2.96163 2.99209 3.00615 3.02366 3.03817 3.06491 3.11194 3.13586 3.19449 3.20322 3.26559 3.29299 3.31421 3.32232 3.32868 3.34320 3.34686 3.40070 3.40456 3.51649 3.54332 3.56241 3.68580 3.84737 3.85207 3.94988 7.24767 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O C O C C C C C C H H H H Rh C H C H C H C H C H C H H H O O N H -0.539511 0.644870 -0.546596 0.273979 -0.381830 -0.103854 -0.116713 -0.140707 -0.102001 0.415641 0.189377 0.194683 0.187882 0.309405 -0.098795 0.239789 -0.122203 0.243326 -0.056619 0.246805 -0.055559 0.233428 -0.152090 0.236484 -0.458404 0.188258 0.171792 0.184271 -0.400171 -0.344095 0.452333 0.206823 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 14 15 17 19 21 23 25 29 30 31 O C O C C C C C C Rh C C C C C C O O N -0.539511 0.644870 -0.546596 0.273979 0.033812 0.102969 0.072663 0.053976 0.085881 0.309405 0.140994 0.121122 0.190187 0.177868 0.084394 0.085918 -0.400171 -0.344095 0.452333 1.00000 -2.88965450e-02 -3.25981653e+00 -1.38408011e+00 3.17876381e+02 -9.64964402e+00 2.37073960e+02 8.73777343e+00 8.46706503e+00 2.28656990e+02 -708.1158 -39.6063 -0.0009 -0.0005 -0.0005 20.0726 22.5795 48.6856 53.1253 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -708.1139 45.4096 51.2040 56.0062 81.7979 88.7595 99.6927 127.6195 150.1449 157.3765 177.8927 193.4700 215.3725 230.2283 259.5034 288.1087 319.3734 371.2660 384.2950 387.7657 421.4618 430.8206 440.4587 540.1897 554.1037 559.3964 581.0307 600.5228 621.3026 631.9025 666.2614 695.1678 697.4771 736.5710 794.2874 828.2592 830.7132 835.0050 839.6738 857.5750 866.2605 875.1802 878.7562 895.6436 905.5037 907.5694 926.8277 944.5782 960.5174 972.5784 1023.2937 1027.4363 1044.1409 1048.7979 1057.9220 1072.9163 1084.8468 1091.3351 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0.294931e+00 -0.530280 -1.221015 32 0.293458e+00 -0.532454 -1.226020 33 0.269869e+00 -0.568847 -1.309819 34 0.239127e+00 -0.621371 -1.430759 0.177309e+09 8.248730 18.993402 1 0.640920e+01 0.806804 1.857735 2 0.574390e+01 0.759207 1.748139 3 0.529712e+01 0.724040 1.667163 4 0.379804e+01 0.579560 1.334485 5 0.354352e+01 0.549434 1.265120 6 0.321614e+01 0.507335 1.168183 7 0.263717e+01 0.421137 0.969705 8 0.232939e+01 0.367243 0.845608 9 0.224968e+01 0.352121 0.810789 10 0.205978e+01 0.313820 0.722597 11 0.194335e+01 0.288551 0.664413 12 0.180926e+01 0.257502 0.592920 13 0.173353e+01 0.238932 0.550160 14 0.161111e+01 0.207124 0.476920 15 0.151714e+01 0.181026 0.416829 16 0.143532e+01 0.156949 0.361389 17 0.133306e+01 0.124850 0.287477 18 0.131230e+01 0.118032 0.271779 19 0.130704e+01 0.116288 0.267764 20 0.126124e+01 0.100796 0.232092 21 0.125002e+01 0.096916 0.223157 22 0.123906e+01 0.093093 0.214354 23 0.115331e+01 0.061945 0.142634 24 0.114442e+01 0.058586 0.134899 25 0.114119e+01 0.057360 0.132075 26 0.112882e+01 0.052625 0.121173 27 0.111870e+01 0.048713 0.112167 28 0.110887e+01 0.044880 0.103340 29 0.110420e+01 0.043048 0.099123 30 0.109051e+01 0.037631 0.086649 31 0.108050e+01 0.033626 0.077427 32 0.107976e+01 0.033326 0.076736 33 0.106818e+01 0.028645 0.065957 34 0.105424e+01 0.022939 0.052820 0.100000e+01 0.000000 0.000000 0.498682e+09 8.697823 20.027478 0.673511e+07 6.828345 15.722845 Opt freq ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0734 -8.2856 -3.5180 9.0018 -79.9870 -101.8296 -109.0960 2.5377 4.2759 -1.0936 16.9839 -4.8587 -12.1251 2.5377 4.2759 -1.0936 -13.0995 -15.3033 -19.8769 54.5717 -18.7202 -19.8539 14.4540 -36.4260 11.9460 -9.3707 -2213.0477 -1821.3507 -1025.2200 33.0808 37.1389 88.0549 -7.5907 52.7690 -7.7462 -721.7011 -560.4838 -481.5884 -5.1515 -14.0555 12.3505 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -967.8554941 3.626E-9 1.405E-5 0.2244197 0.2530242 C01 [X(C13H13N1O4Rh1)] -0.0292663 -3.2598132 -1.3840801 -1.7875764 -0.3300156 -0.2905687 -0.6376645 -1.5287412 0.1693326 -0.2349411 0.3498991 -0.5415779 1.6580562 -0.3390632 0.4728087 0.1416555 1.9736945 -0.4642289 0.4034694 -0.7665711 0.6890508 -0.6216594 -0.266838 -0.0995541 -0.2934876 -2.2644273 0.4433635 0.0166635 0.5537466 -0.4837077 0.2952229 -0.0535693 -0.3062701 -0.0495469 0.0280952 -0.2022118 -0.5982025 -0.1343415 -0.6476161 -1.0506746 -0.1032782 -0.174062 -0.0322197 -0.8629636 0.3369625 0.238799 0.4552634 0.0636827 -0.3723602 0.0840132 0.1709287 -0.1806071 0.0150764 0.0009269 -0.3046892 0.0189625 0.1051649 -0.3463608 0.0919694 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