Gaussian 16 GINC-GM-HPC2-COMP001 JC1351B@STAFF.GRE-AD.GRE.AC.UK Title Card Required ES64L-G16RevB.01 8-Dec-2023 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 105 105 C1[X(C13H14ClNNaO6Rh)] C1[X(C13H14ClNNaO6Rh)] RwB97XD Gen FOpt #p opt freq wb97xd gen scrf=(smd,solvent=1,4-dioxane) pseudo=read 427.49046999999985 0 1 AuxInfo=1/0/N:26,30,3,2,35,1,23,25,24,34,22;6,7,8,10,12;18,17,19,20;16;21;5/E:(1,2);(1,2,3,4,5);(2,3,4);;;/CRV:3.3,4.3,5.3,6.3,7.3,9.1;1.3,2.3,3.3,4.3,5.3;1.3,2-1,3-1,4-1;;;/rA:37C3C3C3HRhCCCHCHCHHHCl2OCOONa4OC3O1NCHHHCHHHOC3HH/rB:s1;s2;s2;;s5;s5s6;s5s6;s6;s5s7;s7;s5s8s10;s8;s10;s12;s5;s5;s17;s18;s18;s16s18s19s20;s1;s22;s23;s23;s25;s26;s26;s26;s25;s30;s30;s30;s1;s3s34;s35;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /opt/software/eb/software/Gaussian/16.A.03-AVX2/g16/l1.exe "/scratch/jc1351b/gaussian/203153/Gau-44342.inp" -scrdir="/scratch/jc1351b/gaussian/203153/" chk=c3a-iso-s29.chk cpu= 0,2,4,6,8,10,12,14,16,18,20,22,24,26,28,30 mem=50GB #p opt freq wb97xd gen scrf=(smd,solvent=1,4-dioxane) pseudo=read 1/18=20,19=15,26=3,38=1/1,3 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=31,74=-58/1,2,3 4//1 5/5=2,38=5,53=31/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 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=31,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=31/2 7//1,2,3,16 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 Title Card Required 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 12 12 12 1 103 12 12 12 1 12 1 12 1 1 1 35 16 12 16 16 23 16 12 16 14 12 1 1 1 12 1 1 1 16 12 1 1 12.0000000 12.0000000 12.0000000 1.0078250 102.9048000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 34.9688527 15.9949146 12.0000000 15.9949146 15.9949146 22.9897697 15.9949146 12.0000000 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 0 0 0 1 1 0 0 0 1 0 1 0 1 1 1 3 0 0 0 0 3 0 0 0 2 0 1 1 1 0 1 1 1 0 0 1 1 -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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /opt/software/eb/software/Gaussian/16.A.03-AVX2/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 2 3 3 5 5 5 5 5 5 5 6 6 6 7 7 8 8 10 10 12 15 16 17 18 18 18 19 20 22 23 23 25 25 26 26 26 30 30 30 34 35 2 22 34 3 4 5 35 37 6 7 8 10 12 16 17 7 8 9 10 11 12 13 12 14 15 24 21 18 19 20 21 21 21 23 24 25 26 30 27 28 29 31 32 33 35 36 1.3889 1.3403 1.3174 1.452 1.0779 2.4316 1.3418 1.0775 2.1509 2.1261 2.1536 2.2004 2.207 2.4946 2.017 1.4229 1.4256 1.0801 1.4478 1.0798 1.4474 1.0808 1.4053 1.0805 1.0817 2.4308 2.8078 1.3419 1.2744 1.2626 2.3904 2.2672 2.3045 1.3788 1.2142 1.3477 1.4525 1.456 1.0882 1.0946 1.0954 1.0878 1.0958 1.0934 1.3776 1.0765 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 2 2 22 1 1 1 3 3 4 2 2 35 2 2 2 2 2 2 2 6 6 6 6 7 7 7 7 8 8 8 10 10 12 12 16 5 7 7 8 5 6 6 10 5 6 6 12 5 7 7 12 5 8 8 10 12 5 5 17 17 17 19 16 16 16 19 1 22 22 24 15 23 23 26 25 25 25 27 27 28 25 25 25 31 31 32 1 3 3 34 1 1 1 2 2 2 2 2 2 3 3 3 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 10 10 10 10 12 12 12 12 15 16 17 18 18 18 18 21 21 21 21 22 23 23 23 24 25 25 25 26 26 26 26 26 26 30 30 30 30 30 30 34 35 35 35 22 34 34 3 4 5 4 5 5 35 37 37 6 7 8 10 12 16 17 10 12 16 17 8 12 16 17 10 16 17 16 17 16 17 17 9 8 9 9 11 10 11 11 13 12 13 13 14 12 14 14 15 10 15 15 24 21 18 19 20 21 20 18 19 20 20 23 24 25 25 23 26 30 30 27 28 29 28 29 29 31 32 33 32 33 33 35 34 36 36 136.2104 112.2326 111.5196 103.3619 124.7536 92.487 126.9298 105.4978 94.3327 106.8906 126.0118 126.8958 146.0885 154.5383 108.5226 115.492 95.0065 88.7296 87.2838 64.6352 64.2988 124.9793 94.5567 65.0738 64.1553 91.6655 118.1417 64.2388 155.2591 106.3776 92.6136 156.9013 124.6763 143.6032 91.6476 118.2435 107.8258 124.8611 126.7172 120.2145 108.284 125.4501 126.256 124.9734 107.6697 126.0221 126.2202 123.0834 107.5846 125.8858 126.4238 122.6399 108.4984 125.1128 126.2452 126.8886 100.5611 114.218 119.168 117.0143 133.5709 123.6975 77.3933 82.8985 95.052 58.5804 120.5023 123.0877 110.083 126.8259 101.0493 118.5924 124.4057 116.3956 109.5065 109.8321 110.2363 109.3332 109.173 108.7392 111.0443 110.881 108.5037 108.9886 108.7624 108.602 106.9568 110.3727 134.3651 115.2002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 22 22 22 34 34 34 2 34 2 22 1 1 4 4 5 5 1 1 1 1 1 1 1 3 3 3 3 3 3 3 4 4 4 4 4 4 4 2 2 37 37 2 10 12 16 17 2 8 12 16 17 2 7 10 16 17 2 6 8 16 17 2 6 7 16 17 2 6 7 8 10 12 17 2 6 7 8 10 12 16 8 8 9 9 7 7 9 9 6 6 11 11 6 6 13 13 7 7 14 14 5 8 10 12 5 5 5 5 5 5 17 1 1 22 25 22 22 24 24 23 23 23 30 30 30 23 23 23 26 26 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 15 16 16 16 17 17 17 18 22 22 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 25 25 25 34 34 2 2 2 2 2 2 22 22 34 34 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 35 35 35 35 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 10 10 10 10 10 12 12 12 12 12 16 16 16 16 16 16 16 17 17 17 17 17 17 17 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 24 21 21 21 18 18 18 21 23 23 24 24 25 25 25 25 26 26 26 26 26 26 30 30 30 30 30 30 35 35 3 4 5 3 4 5 23 23 35 35 35 37 35 37 35 37 6 7 8 10 12 16 17 6 7 8 10 12 16 17 6 7 8 10 12 16 17 34 36 34 36 9 9 9 9 9 11 11 11 11 11 13 13 13 13 13 14 14 14 14 14 15 15 15 15 15 21 21 21 21 21 21 21 18 18 18 18 18 18 18 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 24 24 24 23 18 19 20 19 20 21 16 24 25 15 15 26 30 26 30 27 28 29 27 28 29 31 32 33 31 32 33 3 36 173.9438 17.5327 -79.4847 -3.562 -159.9731 103.0095 -15.3206 162.1976 1.4702 -176.6747 4.2921 179.4061 160.0052 -24.8807 -92.1469 82.9671 42.421 125.3765 54.6611 124.2926 91.8801 -143.4174 -51.7072 147.0222 -130.0223 159.2623 -131.1062 -163.5187 -38.8162 52.894 -82.7145 0.241 -70.4744 -0.8429 -33.2554 91.4471 -176.8427 -3.6818 173.2194 -178.7396 -1.8385 -103.3333 158.1257 -160.4906 83.7965 -11.4226 121.0884 -158.1869 158.7415 30.5457 -62.2156 -48.1485 158.4327 -158.1658 179.6932 44.5093 59.9871 -157.6914 159.2337 -29.8512 -130.2438 5.2729 157.2042 -159.4417 -86.6493 97.4888 121.9048 -62.0669 -83.5623 -102.7687 -122.6323 -142.8855 34.6594 -137.5437 76.3897 43.8777 113.9419 51.6925 127.7022 -48.8942 -3.744 175.1646 -175.3812 3.5274 3.5526 -179.695 174.9907 -8.2569 2.4889 178.9338 -176.4086 0.0364 -2.0278 -177.8925 -178.772 5.3632 -0.2745 175.5311 -176.6949 -0.8894 -44.1593 41.333 -133.8029 -33.8674 -17.8261 13.8001 -43.6255 -39.9177 136.2452 47.8326 -13.7008 -11.4607 167.9126 91.8953 -87.3694 174.1673 3.4335 -6.4887 -177.2225 5.9745 126.0488 -114.1535 177.4452 -62.4804 57.3173 -25.1251 96.2015 -144.6091 163.9564 -74.7169 44.4724 1.5076 -176.0445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 25 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00172 0.00398 0.00670 0.00932 0.01062 0.01191 0.01500 0.01922 0.02099 0.02294 0.02321 0.02438 0.02658 0.02787 0.02865 0.02892 0.03040 0.03125 0.03201 0.03322 0.03418 0.03444 0.03605 0.03666 0.03781 0.04050 0.04308 0.04497 0.04790 0.05194 0.05540 0.06088 0.06280 0.06544 0.06999 0.07230 0.07388 0.07565 0.07608 0.07677 0.07758 0.08480 0.08936 0.10138 0.10549 0.11193 0.12447 0.12925 0.13876 0.14981 0.15728 0.15947 0.15981 0.15996 0.16000 0.16015 0.16071 0.16250 0.17203 0.17878 0.18582 0.18785 0.19554 0.20915 0.22218 0.23512 0.24438 0.24887 0.26084 0.26919 0.28722 0.30983 0.31406 0.32390 0.34147 0.34197 0.34285 0.34435 0.34759 0.35030 0.35161 0.35294 0.35499 0.35718 0.35935 0.35996 0.36025 0.36106 0.36324 0.36450 0.36632 0.37980 0.38675 0.40613 0.47017 0.49053 0.53250 0.55060 0.55729 0.56901 0.60200 0.68205 0.74916 0.95128 -2.10918000e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 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 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 2.62404 2.53394 2.49096 2.74301 2.03699 4.59736 2.53586 2.03596 4.06427 4.01728 4.06775 4.15679 4.17018 4.71402 3.81189 2.68885 2.69408 2.04108 2.73593 2.04047 2.73602 2.04255 2.65539 2.04195 2.04402 4.57770 5.29623 2.53637 2.40823 2.38590 4.51969 4.28333 4.35216 2.60572 2.29445 2.54712 2.74494 2.75099 2.05638 2.06813 2.07033 2.05556 2.07098 2.06622 2.60288 2.03423 2.37723 1.95842 1.94663 1.80471 2.17772 1.60617 2.21682 1.84142 1.64755 1.86528 2.19983 2.21443 2.55113 2.70143 1.89602 2.01979 1.66186 1.53901 1.52529 1.12816 1.12249 2.18947 1.64732 1.13632 1.12013 1.60484 2.05597 1.12162 2.71187 1.85774 1.61449 2.73315 2.17050 2.50940 1.60204 2.06447 1.88226 2.17943 2.21107 2.09840 1.88945 2.18952 2.20404 2.17835 1.87902 2.19835 2.20442 2.14753 1.87835 2.19707 2.20587 2.14084 1.89322 2.18584 2.20158 2.23170 1.75630 1.99017 2.07921 2.04294 2.33702 2.15900 1.35018 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2.21442 2.55120 2.70135 1.89606 2.01972 1.66184 1.53908 1.52527 1.12815 1.12248 2.18933 1.64736 1.13631 1.12011 1.60477 2.05607 1.12162 2.71186 1.85769 1.61454 2.73323 2.17062 2.50932 1.60201 2.06444 1.88226 2.17940 2.21109 2.09839 1.88946 2.18952 2.20404 2.17834 1.87901 2.19836 2.20441 2.14754 1.87834 2.19708 2.20588 2.14075 1.89323 2.18586 2.20154 2.23181 1.75627 1.99019 2.07921 2.04294 2.33701 2.15899 1.35016 1.44843 1.65513 1.02293 2.10297 2.14835 1.92192 2.21283 1.73587 2.06917 2.17106 2.03012 1.91153 1.91591 1.92496 1.90842 1.90499 1.89787 1.93845 1.93494 1.89419 1.90173 1.89834 1.89536 1.86632 1.92680 2.34452 2.01070 3.02826 0.29243 -1.39671 -0.06236 -2.79819 1.79585 -0.27467 2.81619 0.02570 -3.07798 0.07517 3.12998 2.79863 -0.42974 -1.59975 1.45506 0.70945 2.16552 0.92735 2.14464 1.57842 -2.53446 -0.93096 2.53348 -2.29364 2.75138 -2.31452 -2.88074 -0.71044 0.89307 -1.47405 -0.01798 -1.25615 -0.03886 -0.60508 1.56522 -3.11446 -0.06449 3.02099 -3.11836 -0.03288 -1.79618 2.76017 -2.80069 1.47105 -0.19290 2.11099 -2.76052 2.77064 0.54249 -1.08156 -0.83817 2.76354 -2.76215 -3.12385 0.78206 1.04564 -2.75253 2.77869 -0.51101 -2.26261 0.09604 2.74636 -2.78020 -1.49862 1.71414 2.12997 -1.08147 -1.45210 -1.80958 -2.13433 -2.49379 0.60574 -2.38295 1.34938 0.78038 2.00363 0.90881 2.23749 -0.84534 -0.06620 3.05643 -3.06158 0.06105 0.06334 -3.13238 3.05532 -0.14040 0.04347 3.12230 -3.07896 -0.00013 -0.03670 -3.10531 -3.12393 0.09064 -0.00401 3.06378 -3.08243 -0.01465 -0.74755 0.74511 -2.31073 -0.63634 -0.31339 0.23799 -0.76586 -0.70827 2.36722 0.82367 -0.23257 -0.18041 2.94763 1.60067 -1.52503 3.04063 0.07716 -0.11514 -3.07860 0.13268 2.22816 -1.96419 3.11043 -1.07729 1.01356 -0.43878 1.67820 -2.52476 2.87733 -1.28888 0.79134 0.02644 -3.07080 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001342 0.000228 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.049496e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 2 3 3 5 5 5 5 5 5 5 6 6 6 7 7 8 8 10 10 12 15 16 17 18 18 18 19 20 22 23 23 25 25 26 26 26 30 30 30 34 35 2 22 34 3 4 5 35 37 6 7 8 10 12 16 17 7 8 9 10 11 12 13 12 14 15 24 21 18 19 20 21 21 21 23 24 25 26 30 27 28 29 31 32 33 35 36 1.3886 1.3409 1.3182 1.4515 1.0779 2.4328 1.3419 1.0774 2.1507 2.1259 2.1526 2.1997 2.2068 2.4946 2.0172 1.4229 1.4256 1.0801 1.4478 1.0798 1.4478 1.0809 1.4052 1.0806 1.0816 2.4224 2.8026 1.3422 1.2744 1.2626 2.3917 2.2666 2.3031 1.3789 1.2142 1.3479 1.4526 1.4558 1.0882 1.0944 1.0956 1.0878 1.0959 1.0934 1.3774 1.0765 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 2 2 22 1 1 1 3 3 4 2 2 35 2 2 2 2 2 2 2 6 6 6 6 7 7 7 7 8 8 8 10 10 12 12 16 5 7 7 8 5 6 6 10 5 6 6 12 5 7 7 12 5 8 8 10 12 5 5 17 17 17 19 16 16 16 19 1 22 22 24 15 23 23 26 25 25 25 27 27 28 25 25 25 31 31 32 1 3 3 34 1 1 1 2 2 2 2 2 2 3 3 3 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 10 10 10 10 12 12 12 12 15 16 17 18 18 18 18 21 21 21 21 22 23 23 23 24 25 25 25 26 26 26 26 26 26 30 30 30 30 30 30 34 35 35 35 22 34 34 3 4 5 4 5 5 35 37 37 6 7 8 10 12 16 17 10 12 16 17 8 12 16 17 10 16 17 16 17 16 17 17 9 8 9 9 11 10 11 11 13 12 13 13 14 12 14 14 15 10 15 15 24 21 18 19 20 21 20 18 19 20 20 23 24 25 25 23 26 30 30 27 28 29 28 29 29 31 32 33 32 33 33 35 34 36 36 136.2054 112.2092 111.5339 103.402 124.7739 92.0268 127.0143 105.5053 94.3975 106.8728 126.0411 126.8773 146.1691 154.7807 108.6338 115.7257 95.2178 88.1785 87.3928 64.6386 64.3138 125.4474 94.3845 65.1061 64.1784 91.9508 117.7984 64.2641 155.3788 106.4405 92.5032 156.5978 124.3607 143.7781 91.7904 118.2856 107.8455 124.872 126.6851 120.2292 108.2575 125.4504 126.2823 124.8104 107.6598 125.9561 126.3037 123.0446 107.6214 125.883 126.3872 122.6609 108.4736 125.2392 126.1412 127.8671 100.6283 114.0282 119.1297 117.0516 133.9017 123.7015 77.3596 82.99 94.8319 58.6093 120.4911 123.0913 110.1179 126.7856 99.4611 118.5554 124.393 116.3172 109.5224 109.7746 110.2908 109.3443 109.148 108.74 111.0653 110.8637 108.5289 108.9614 108.7669 108.596 106.9316 110.3978 134.3304 115.2049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 22 22 22 34 34 34 2 34 2 22 1 1 4 4 5 5 1 1 1 1 1 1 1 3 3 3 3 3 3 3 4 4 4 4 4 4 4 2 2 37 37 2 10 12 16 17 2 8 12 16 17 2 7 10 16 17 2 6 8 16 17 2 6 7 16 17 2 6 7 8 10 12 17 2 6 7 8 10 12 16 8 8 9 9 7 7 9 9 6 6 11 11 6 6 13 13 7 7 14 14 5 8 10 12 5 5 5 5 5 5 17 1 1 22 25 22 22 24 24 23 23 23 30 30 30 23 23 23 26 26 26 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 15 16 16 16 17 17 17 18 22 22 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 25 25 25 34 2 2 2 2 2 2 22 22 34 34 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 35 35 35 35 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 10 10 10 10 10 12 12 12 12 12 16 16 16 16 16 16 16 17 17 17 17 17 17 17 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 24 21 21 21 18 18 18 21 23 23 24 24 25 25 25 25 26 26 26 26 26 26 30 30 30 30 30 30 35 3 4 5 3 4 5 23 23 35 35 35 37 35 37 35 37 6 7 8 10 12 16 17 6 7 8 10 12 16 17 6 7 8 10 12 16 17 34 36 34 36 9 9 9 9 9 11 11 11 11 11 13 13 13 13 13 14 14 14 14 14 15 15 15 15 15 21 21 21 21 21 21 21 18 18 18 18 18 18 18 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 24 24 24 23 18 19 20 19 20 21 16 24 25 15 15 26 30 26 30 27 28 29 27 28 29 31 32 33 31 32 33 3 173.5036 16.7431 -80.0322 -3.5713 -160.3317 102.8929 -15.7371 161.3515 1.47 -176.354 4.3063 179.3335 160.3585 -24.6143 -91.6536 83.3736 40.641 124.0675 53.1318 122.877 90.4365 -145.2215 -53.3453 145.1483 -131.4251 157.6392 -132.6157 -165.0561 -40.7141 51.1621 -84.4659 -1.0393 -71.9751 -2.2299 -34.6704 89.6717 -178.4521 -3.6958 173.0874 -178.6689 -1.8857 -102.9032 158.1477 -160.4662 84.2958 -11.0432 120.9594 -158.1662 158.7462 31.0926 -61.9626 -48.0184 158.3387 -158.2598 -178.9575 44.816 59.9152 -157.7087 159.2075 -29.2682 -129.6235 5.5058 157.3523 -159.296 -85.8563 98.2211 122.0381 -61.9646 -83.1947 -103.701 -122.2842 -142.8858 34.7049 -136.5235 77.3269 44.7223 114.8107 52.0711 128.2039 -48.4294 -3.7936 175.1215 -175.418 3.4972 3.6296 -179.4713 175.0593 -8.0416 2.4916 178.8946 -176.4121 -0.0091 -2.1028 -177.9264 -178.9882 5.1882 -0.2303 175.5457 -176.6101 -0.8341 -42.8264 42.6994 -132.3938 -36.4693 -17.955 13.6363 -43.8801 -40.5865 135.6252 47.1876 -13.324 -10.3218 168.9021 91.7042 -87.3857 174.2234 4.4225 -6.5886 -176.3894 7.5734 127.6358 -112.5678 178.1917 -61.7459 58.0505 -25.1403 96.1541 -144.6584 164.852 -73.8536 45.3338 1.5165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 5 sdd 1 2 3 6 7 8 10 12 18 23 26 30 35 4 9 11 13 14 15 27 28 29 31 32 33 36 37 17 19 20 22 24 34 25 16 21 6-31G(d,p) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 1 No pseudopotential on this center. 5 45 17 G and up 2 1.0000000 0.00000000 0.00000000 S - G 2 2 11.7200000 5.8200000 225.34775400 32.82318900 0.00000000 0.00000000 P - G 2 2 10.4200000 5.4500000 158.70941200 26.44410000 0.00000000 0.00000000 D - G 2 2 8.8200000 3.8700000 62.75862600 10.97871900 0.00000000 0.00000000 F - G 2 2 12.3100000 6.1600000 -30.09345600 -5.21848200 0.00000000 0.00000000 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 17 No pseudopotential on this center. 17 8 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 8 No pseudopotential on this center. 20 8 No pseudopotential on this center. 21 11 No pseudopotential on this center. 22 8 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 8 No pseudopotential on this center. 25 7 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 8 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 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= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 37 37 37 1.00e+00 60 F Grimme-D2 -0.0396515746 PCM SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 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 0 0 0 0 0 427.49046999999985 AuxInfo=1/0/N:26,30,3,2,35,1,23,25,24,34,22;6,7,8,10,12;18,17,19,20;16;21;5/E:(1,2);(1,2,3,4,5);(2,3,4);;;/CRV:3.3,4.3,5.3,6.3,7.3,9.1;1.3,2.3,3.3,4.3,5.3;1.3,2-1,3-1,4-1;;;/rA:37C3C3C3HRhCCCHCHCHHHCl2OCOONa4OC3O1NCHHHCHHHOC3HH/rB:s1;s2;s2;;s5;s5s6;s5s6;s6;s5s7;s7;s5s8s10;s8;s10;s12;s5;s5;s17;s18;s18;s16s18s19s20;s1;s22;s23;s23;s25;s26;s26;s26;s25;s30;s30;s30;s1;s3s34;s35;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.388882 0.000000 2.229178 1.451954 0.000000 2.190378 1.077923 2.269541 0.000000 2.852187 2.431643 3.147672 2.733284 0.000000 4.381714 4.384129 5.236185 4.554353 2.150925 0.000000 4.867317 4.446210 5.186334 4.435598 2.126105 1.422875 0.000000 3.592338 3.725347 4.873205 3.752387 2.153617 1.425622 2.301934 0.000000 4.831622 5.024361 5.718134 5.366646 2.826980 1.080085 2.224415 2.245030 0.000000 4.560886 3.919181 4.872760 3.578135 2.200356 2.326621 1.447770 2.315283 3.365434 0.000000 5.668275 5.161271 5.677550 5.205602 2.827878 2.229963 1.079792 3.342575 2.667073 2.260758 0.000000 3.763786 3.423537 4.665262 3.059020 2.207041 2.319486 2.302218 1.447406 3.366617 1.405292 3.344508 0.000000 3.491744 3.993375 5.187468 4.107272 2.911117 2.238939 3.346822 1.080807 2.709897 3.357146 4.353404 2.260943 0.000000 5.169849 4.285992 5.130148 3.768222 2.933379 3.368264 2.257772 3.362048 4.370897 1.080527 2.719729 2.223862 4.371172 0.000000 3.735544 3.364414 4.733627 2.744393 2.935344 3.360317 3.350778 2.250787 4.374073 2.223129 4.360545 1.081670 2.709486 2.686422 0.000000 4.431731 3.444861 3.222003 3.681224 2.494624 4.123322 3.324421 4.540910 4.626956 3.400782 3.255677 4.166417 5.395632 3.398388 4.747827 0.000000 2.874380 3.084830 3.167925 3.922110 2.016962 3.063321 3.554380 3.340028 3.027002 4.132091 3.949289 4.013160 3.640416 4.894026 4.693523 3.252788 0.000000 4.174727 4.218617 4.018924 5.017569 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4.511501 5.281350 5.544718 6.278421 4.887772 4.354536 6.168341 4.985119 4.764472 2.795939 3.939530 5.035771 4.159190 5.705232 2.198432 3.471114 3.974367 4.423026 5.779480 5.929692 6.451893 6.265437 4.556328 3.835585 4.883969 5.494412 0.000000 2.166161 2.244642 1.341918 3.266754 3.677691 5.517265 5.769828 5.186028 5.775695 5.700482 6.266640 5.341340 5.279671 6.147278 5.484962 4.097078 2.926248 3.775416 4.928822 3.725401 5.028932 3.385726 4.504004 4.721575 5.608975 6.895577 6.894570 7.580394 7.431348 5.884835 5.173467 6.239490 6.803112 1.377387 0.000000 3.148985 3.312636 2.231232 4.324415 4.508778 6.247936 6.525575 6.058007 6.363988 6.603931 6.914853 6.320452 6.124911 7.054137 6.527946 4.653021 3.375901 3.943274 5.180518 3.546272 5.061165 4.258126 5.463278 5.756941 6.490826 7.821990 7.885324 8.502012 8.302811 6.604490 5.813462 6.880250 7.521521 2.078180 1.076469 0.000000 3.275947 2.260079 1.077383 2.759186 3.642496 5.780858 5.493809 5.559423 6.289685 5.154840 5.834917 5.192874 6.006489 5.220902 5.279545 2.918906 3.791494 4.368272 5.219690 4.406240 4.668647 4.600513 5.292920 5.020524 6.581245 7.639981 7.342839 8.304762 8.308298 7.232593 6.673583 7.723738 8.084485 3.275325 2.167189 2.742357 0.000000 C13H14ClNNaO6Rh 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 0 0 0 0 0 427.49046999999985 AuxInfo=1/0/N:26,30,3,2,35,1,23,25,24,34,22;6,7,8,10,12;18,17,19,20;16;21;5/E:(1,2);(1,2,3,4,5);(2,3,4);;;/CRV:3.3,4.3,5.3,6.3,7.3,9.1;1.3,2.3,3.3,4.3,5.3;1.3,2-1,3-1,4-1;;;/rA:37C3C3C3HRhCCCHCHCHHHCl2OCOONa4OC3O1NCHHHCHHHOC3HH/rB:s1;s2;s2;;s5;s5s6;s5s6;s6;s5s7;s7;s5s8s10;s8;s10;s12;s5;s5;s17;s18;s18;s16s18s19s20;s1;s22;s23;s23;s25;s26;s26;s26;s25;s30;s30;s30;s1;s3s34;s35;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3826480 0.1702661 0.1513354 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 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= 442 441 442 442 442 MxSgAt= 37 MxSgA2= 37. 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 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= 443 442 442 442 443 MxSgAt= 37 MxSgA2= 37. 1 -2.30167502e+00 -1.83709490e+00 -4.25634372e-01 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 6 6 6 1 45 6 6 6 1 6 1 6 1 1 1 17 8 6 8 8 11 8 6 8 7 6 1 1 1 6 1 1 1 8 6 1 1 0.000142846 0.000104880 -0.000050822 -0.000134289 -0.000104915 0.000047951 0.000001284 -0.000009980 0.000001390 0.000000627 0.000003054 0.000000093 0.000094741 0.000013575 0.000058727 -0.000001479 -0.000003380 0.000006150 -0.000017503 -0.000001105 0.000006142 0.000008786 -0.000000589 0.000005364 -0.000001677 -0.000004490 0.000004208 -0.000001451 0.000000404 -0.000004702 -0.000005571 -0.000005710 0.000007940 0.000000361 0.000001257 0.000001361 0.000006624 -0.000005616 0.000001062 -0.000006786 0.000001488 0.000003312 -0.000009285 0.000004059 0.000002201 -0.000006302 -0.000002572 0.000007191 -0.000099802 -0.000020416 -0.000055250 0.000004812 -0.000010160 -0.000003552 0.000004699 -0.000003346 0.000007325 0.000003586 -0.000013517 0.000005229 -0.000000951 -0.000010815 0.000004473 0.000002495 0.000001188 -0.000003527 -0.000011038 0.000006818 -0.000011722 -0.000000812 0.000003664 0.000000973 0.000003293 0.000006164 0.000001708 -0.000000642 0.000012392 -0.000004900 -0.000001663 0.000008944 -0.000007271 -0.000002803 0.000007101 -0.000003723 -0.000000550 0.000007035 -0.000007919 -0.000000782 0.000001490 -0.000007724 0.000006968 0.000000150 0.000001797 0.000003035 0.000003374 -0.000006957 0.000002607 0.000007843 -0.000002161 0.000006644 0.000001224 0.000001167 0.000002515 0.000005033 -0.000003431 0.000006804 -0.000005344 -0.000001540 0.000000660 0.000000818 -0.000000564 0.000142846 0.000029166 (Enter /opt/software/eb/software/Gaussian/16.A.03-AVX2/g16/l716.exe) Closed 1 1 1 -1742.76185392150 -1742.76185523232 -0.000001310820 -1742.76185531143 -0.000000079108 -1742.76185531784 -0.000000006407 -1742.76185532482 -0.000000006980 -1742.76185532626 -0.000000001438 -1742.76185532685 -0.000000000593 -1742.76185532707 -0.000000000218 -1742.76185532714 -0.000000000068 -1742.76185532716 -0.000000000023 -1742.76185533 10 1.664804721176e+03 -9.339931413126e+03 3.303584026441e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710474771 LenY= 6710274515 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 /opt/software/eb/software/Gaussian/16.A.03-AVX2/g16/l716.exe) PT36437S Fri Dec 8 12:22:29 2023 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 33 34 35 36 37 C C C H Rh C C C H C H C H H H Cl O C O O Na O C O N C H H H C H H H O C H H 0.663286 -0.295863 -0.118271 0.214582 0.137065 -0.070042 -0.125138 -0.184110 0.220824 -0.126362 0.207510 -0.118306 0.169473 0.202648 0.200979 -0.443347 -0.561842 0.774012 -0.592651 -0.597006 0.545262 -0.514486 0.771287 -0.485738 -0.469855 -0.236346 0.178480 0.151312 0.154960 -0.240977 0.191045 0.160180 0.151929 -0.401938 0.121001 0.186550 0.179889 -0.00000 -101.62256 -38.58078 -19.35556 -19.34875 -19.26541 -19.21194 -19.16747 -19.16643 -14.50553 -10.47352 -10.44254 -10.37365 -10.34724 -10.34328 -10.34260 -10.34203 -10.34047 -10.33988 -10.33535 -10.33326 -10.30962 -10.29183 -9.50498 -7.24929 -7.24569 -7.24510 -3.37896 -2.29894 -2.14679 -2.11375 -2.10971 -1.27403 -1.22454 -1.21943 -1.21690 -1.21645 -1.14750 -1.11767 -1.06716 -1.02647 -0.99894 -0.99045 -0.91138 -0.87937 -0.85079 -0.84355 -0.83392 -0.82669 -0.81275 -0.74226 -0.70268 -0.66718 -0.66488 -0.65285 -0.64873 -0.63843 -0.61188 -0.60034 -0.58313 -0.58175 -0.56081 -0.54858 -0.53320 -0.52342 -0.52229 -0.51915 -0.51284 -0.50207 -0.49879 -0.49744 -0.49385 -0.49136 -0.48946 -0.48209 -0.47916 -0.47693 -0.46971 -0.46479 -0.44419 -0.41584 -0.41334 -0.39806 -0.38801 -0.38557 -0.38085 -0.37205 -0.35164 -0.34422 -0.33036 -0.32384 -0.31906 -0.30964 -0.29934 -0.29449 -0.29446 -0.25482 -0.01745 0.00603 0.03751 0.06072 0.07490 0.08072 0.08599 0.09503 0.10770 0.11055 0.11353 0.11578 0.11859 0.12800 0.14103 0.17023 0.18055 0.18650 0.19791 0.20929 0.21151 0.21408 0.22150 0.22707 0.23480 0.23832 0.24097 0.24561 0.24868 0.25149 0.25763 0.26208 0.26668 0.26814 0.26956 0.27745 0.28131 0.28434 0.29268 0.30602 0.31284 0.31650 0.32615 0.32956 0.33372 0.34224 0.35027 0.35978 0.37943 0.39223 0.39677 0.40167 0.42802 0.43968 0.44984 0.45948 0.46742 0.48009 0.49460 0.50568 0.50701 0.51710 0.52520 0.54978 0.56469 0.57712 0.57882 0.58467 0.59900 0.61280 0.62127 0.63188 0.63687 0.64163 0.65167 0.65923 0.66248 0.66950 0.67118 0.67751 0.69119 0.69464 0.70062 0.71077 0.71760 0.72398 0.73440 0.74070 0.74957 0.75744 0.76525 0.77678 0.78151 0.78869 0.80808 0.81465 0.82993 0.84586 0.84923 0.85698 0.86294 0.86668 0.86955 0.87487 0.88065 0.89042 0.89461 0.91549 0.91692 0.92411 0.93569 0.94040 0.94130 0.94834 0.94906 0.96085 0.96910 0.96986 0.98545 0.99048 0.99619 0.99974 1.00847 1.01927 1.02448 1.03392 1.03705 1.05501 1.06374 1.06739 1.07609 1.07763 1.09506 1.11146 1.12467 1.13273 1.14450 1.15157 1.16038 1.16759 1.18580 1.18937 1.21634 1.22947 1.24568 1.24954 1.25910 1.26989 1.28253 1.30058 1.30246 1.31377 1.32925 1.33936 1.34964 1.35192 1.36661 1.37052 1.38158 1.38731 1.39381 1.39648 1.41934 1.42613 1.44096 1.44520 1.46255 1.47738 1.48662 1.49909 1.51937 1.52320 1.54202 1.54611 1.55976 1.58043 1.59715 1.61160 1.62969 1.63773 1.64662 1.65560 1.68986 1.70285 1.73167 1.75780 1.76676 1.78212 1.80362 1.82147 1.83150 1.84037 1.85974 1.87289 1.88660 1.89445 1.90489 1.91002 1.92592 1.93810 1.94462 1.95632 1.96347 1.96929 1.98646 1.99166 1.99978 2.02088 2.02485 2.03045 2.03541 2.04245 2.05373 2.05686 2.07238 2.08412 2.09344 2.10559 2.10890 2.11686 2.12090 2.12485 2.12806 2.13464 2.13980 2.14576 2.15839 2.16210 2.17339 2.18172 2.18929 2.19617 2.20197 2.21813 2.23018 2.23227 2.25318 2.25468 2.25993 2.30876 2.33435 2.34364 2.34925 2.36407 2.37226 2.38422 2.41527 2.42640 2.45962 2.46866 2.48429 2.49541 2.50223 2.51417 2.51987 2.52361 2.52931 2.53643 2.53862 2.55625 2.56337 2.58588 2.59459 2.59759 2.61844 2.62311 2.63065 2.64409 2.64541 2.65271 2.68047 2.70323 2.73486 2.74641 2.75173 2.75905 2.76871 2.78185 2.79297 2.79789 2.80762 2.82390 2.84417 2.85140 2.86533 2.88245 2.90197 2.92503 2.94428 2.97323 2.97671 2.98895 3.00386 3.02416 3.02598 3.03498 3.06255 3.08449 3.09723 3.13744 3.17884 3.18588 3.23549 3.26322 3.27795 3.29588 3.30257 3.34190 3.36119 3.37892 3.38848 3.39502 3.40416 3.48607 3.49546 3.51436 3.53739 3.58405 3.63864 3.87917 3.88849 3.94735 37.57094 37.70039 38.12634 49.65876 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 33 34 35 36 37 C C C H Rh C C C H C H C H H H Cl O C O O Na O C O N C H H H C H H H O C H H 0.660726 -0.292951 -0.118714 0.215496 0.136437 -0.070498 -0.124715 -0.184299 0.220945 -0.126063 0.207765 -0.118876 0.170692 0.203030 0.200337 -0.443049 -0.561759 0.774487 -0.592422 -0.596872 0.544538 -0.515866 0.772068 -0.485813 -0.470149 -0.236338 0.178418 0.151338 0.154838 -0.240346 0.189679 0.159943 0.151955 -0.402780 0.122529 0.186784 0.179505 -0.00000 -2.36595701e+00 -1.84305336e+00 -4.21392032e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.0137 -4.6846 -1.0711 7.6978 -104.9206 -145.3681 -163.3005 -0.9330 -19.5894 -5.7650 32.9425 -7.5051 -25.4374 -0.9330 -19.5894 -5.7650 108.5366 -15.2587 4.7701 18.5161 -24.2086 29.1387 -32.1660 -18.3467 -20.4953 -22.9752 -3702.5913 -2125.3649 -1331.8892 22.5694 -181.5608 -33.0787 20.1810 -55.4515 13.2882 -1327.2532 -1294.9657 -588.6188 -33.4495 -39.0029 -6.6296 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1742.7618553 9.514E-9 8.61E-6 24.361232,-5.6217846,-18.7394473,-0.7849013,14.7534841,4.3468211 C01 [X(C13H14Cl1N1Na1O6Rh1)] 2.3678343 1.8450009 -0.4018729 0.000004657 0.000010542 0.000001532 -0.000004323 0.000009796 0.000002668 0.000000762 0.000003536 -0.000001123 0.000000854 0.000000836 -0.000005457 0.000012362 -0.000030502 0.000008697 -0.000009641 -0.000001998 0.000000941 -0.000010198 -0.000000554 0.000013206 -0.000002596 0.000006106 -0.000006477 -0.000002347 -0.000011025 0.000008100 -0.000012440 -0.000001236 0.000010414 -0.000008034 -0.000009511 0.000012933 0.000002221 0.000004542 0.000015224 -0.000007892 -0.000004035 0.000007369 -0.000009652 0.000001796 0.000008827 -0.000007354 -0.000001058 0.000001772 -0.000000088 0.000007193 0.000001939 -0.000009766 0.000000977 -0.000009502 0.000011315 -0.000008977 0.000006304 0.000004253 -0.000018543 0.000001393 0.000009273 -0.000026633 0.000008538 -0.000006133 -0.000018348 0.000012403 0.000009747 -0.000007734 -0.000005122 -0.000003597 0.000014549 -0.000002002 -0.000002134 0.000011918 -0.000012923 -0.000001238 0.000007228 -0.000002980 0.000000164 0.000011751 -0.000004585 -0.000004724 0.000015723 -0.000003042 -0.000004051 0.000009659 -0.000001261 0.000000373 0.000013841 -0.000007990 0.000004867 0.000009270 -0.000012499 0.000005955 0.000000036 -0.000004369 0.000006246 0.000004647 -0.000008024 0.000002014 0.000003406 -0.000003407 0.000006890 0.000002467 -0.000010551 0.000009998 -0.000003690 -0.000009550 0.000010401 -0.000003759 -0.000008180 0.000003854 -0.000002214 -0.000003216 427.49046999999985 AuxInfo=1/0/N:26,30,3,2,35,1,23,25,24,34,22;6,7,8,10,12;18,17,19,20;16;21;5/E:(1,2);(1,2,3,4,5);(2,3,4);;;/CRV:3.3,4.3,5.3,6.3,7.3,9.1;1.3,2.3,3.3,4.3,5.3;1.3,2-1,3-1,4-1;;;/rA:37C3C3C3HRhCCCHCHCHHHCl2OCOONa4OC3O1NCHHHCHHHOC3HH/rB:s1;s2;s2;;s5;s5s6;s5s6;s6;s5s7;s7;s5s8s10;s8;s10;s12;s5;s5;s17;s18;s18;s16s18s19s20;s1;s22;s23;s23;s25;s26;s26;s26;s25;s30;s30;s30;s1;s3s34;s35;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-GM-HPC2-COMP001 JC1351B@STAFF.GRE-AD.GRE.AC.UK Title Card Required ES64L-G16RevB.01 105 C1[X(C13H14ClNNaO6Rh)] RwB97XD Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/ChkBas 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 0 0 0 0 0 427.49046999999985 AuxInfo=1/0/N:26,30,3,2,35,1,23,25,24,34,22;6,7,8,10,12;18,17,19,20;16;21;5/E:(1,2);(1,2,3,4,5);(2,3,4);;;/CRV:3.3,4.3,5.3,6.3,7.3,9.1;1.3,2.3,3.3,4.3,5.3;1.3,2-1,3-1,4-1;;;/rA:37C3C3C3HRhCCCHCHCHHHCl2OCOONa4OC3O1NCHHHCHHHOC3HH/rB:s1;s2;s2;;s5;s5s6;s5s6;s6;s5s7;s7;s5s8s10;s8;s10;s12;s5;s5;s17;s18;s18;s16s18s19s20;s1;s22;s23;s23;s25;s26;s26;s26;s25;s30;s30;s30;s1;s3s34;s35;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Title Card Required Redundant internal coordinates found in file. (old form). 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 12 12 12 1 103 12 12 12 1 12 1 12 1 1 1 35 16 12 16 16 23 16 12 16 14 12 1 1 1 12 1 1 1 16 12 1 1 12.0000000 12.0000000 12.0000000 1.0078250 102.9048000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 34.9688527 15.9949146 12.0000000 15.9949146 15.9949146 22.9897697 15.9949146 12.0000000 15.9949146 14.0030740 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 0 0 0 1 1 0 0 0 1 0 1 0 1 1 1 3 0 0 0 0 3 0 0 0 2 0 1 1 1 0 1 1 1 0 0 1 1 3.6000000 3.6000000 3.6000000 1.0000000 229.5000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 14.2400000 5.6000000 3.6000000 5.6000000 5.6000000 10.0400000 5.6000000 3.6000000 5.6000000 4.5500000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 (Enter /opt/software/eb/software/Gaussian/16.A.03-AVX2/g16/l101.exe) Structure from the checkpoint file: "c3a-iso-s29.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 1 2 2 2 3 3 5 5 5 5 5 5 5 6 6 6 7 7 8 8 10 10 12 15 16 17 18 18 18 19 20 22 23 23 25 25 26 26 26 30 30 30 34 35 2 22 34 3 4 5 35 37 6 7 8 10 12 16 17 7 8 9 10 11 12 13 12 14 15 24 21 18 19 20 21 21 21 23 24 25 26 30 27 28 29 31 32 33 35 36 1.3886 1.3409 1.3182 1.4515 1.0779 2.4328 1.3419 1.0774 2.1507 2.1259 2.1526 2.1997 2.2068 2.4946 2.0172 1.4229 1.4256 1.0801 1.4478 1.0798 1.4478 1.0809 1.4052 1.0806 1.0816 2.4224 2.8026 1.3422 1.2744 1.2626 2.3917 2.2666 2.3031 1.3789 1.2142 1.3479 1.4526 1.4558 1.0882 1.0944 1.0956 1.0878 1.0959 1.0934 1.3774 1.0765 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 2 2 22 1 1 1 3 3 4 2 2 35 2 2 2 2 2 2 2 6 6 6 6 7 7 7 7 8 8 8 10 10 12 12 16 5 7 7 8 5 6 6 10 5 6 6 12 5 7 7 12 5 8 8 10 12 5 5 17 17 17 19 16 16 16 19 1 22 22 24 15 23 23 26 25 25 25 27 27 28 25 25 25 31 31 32 1 3 3 34 1 1 1 2 2 2 2 2 2 3 3 3 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 10 10 10 10 12 12 12 12 15 16 17 18 18 18 18 21 21 21 21 22 23 23 23 24 25 25 25 26 26 26 26 26 26 30 30 30 30 30 30 34 35 35 35 22 34 34 3 4 5 4 5 5 35 37 37 6 7 8 10 12 16 17 10 12 16 17 8 12 16 17 10 16 17 16 17 16 17 17 9 8 9 9 11 10 11 11 13 12 13 13 14 12 14 14 15 10 15 15 24 21 18 19 20 21 20 18 19 20 20 23 24 25 25 23 26 30 30 27 28 29 28 29 29 31 32 33 32 33 33 35 34 36 36 136.2054 112.2092 111.5339 103.402 124.7739 92.0268 127.0143 105.5053 94.3975 106.8728 126.0411 126.8773 146.1691 154.7807 108.6338 115.7257 95.2178 88.1785 87.3928 64.6386 64.3138 125.4474 94.3845 65.1061 64.1784 91.9508 117.7984 64.2641 155.3788 106.4405 92.5032 156.5978 124.3607 143.7781 91.7904 118.2856 107.8455 124.872 126.6851 120.2292 108.2575 125.4504 126.2823 124.8104 107.6598 125.9561 126.3037 123.0446 107.6214 125.883 126.3872 122.6609 108.4736 125.2392 126.1412 127.8671 100.6283 114.0282 119.1297 117.0516 133.9017 123.7015 77.3596 82.99 94.8319 58.6093 120.4911 123.0913 110.1179 126.7856 99.4611 118.5554 124.393 116.3172 109.5224 109.7746 110.2908 109.3443 109.148 108.74 111.0653 110.8637 108.5289 108.9614 108.7669 108.596 106.9316 110.3978 134.3304 115.2049 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 22 22 22 34 34 34 2 34 2 22 1 1 4 4 5 5 1 1 1 1 1 1 1 3 3 3 3 3 3 3 4 4 4 4 4 4 4 2 2 37 37 2 10 12 16 17 2 8 12 16 17 2 7 10 16 17 2 6 8 16 17 2 6 7 16 17 2 6 7 8 10 12 17 2 6 7 8 10 12 16 8 8 9 9 7 7 9 9 6 6 11 11 6 6 13 13 7 7 14 14 5 8 10 12 5 5 5 5 5 5 17 1 1 22 25 22 22 24 24 23 23 23 30 30 30 23 23 23 26 26 26 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 15 16 16 16 17 17 17 18 22 22 23 23 23 23 23 23 25 25 25 25 25 25 25 25 25 25 25 25 34 34 2 2 2 2 2 2 22 22 34 34 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 35 35 35 35 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 10 10 10 10 10 12 12 12 12 12 16 16 16 16 16 16 16 17 17 17 17 17 17 17 7 7 7 7 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 15 15 15 24 21 21 21 18 18 18 21 23 23 24 24 25 25 25 25 26 26 26 26 26 26 30 30 30 30 30 30 35 35 3 4 5 3 4 5 23 23 35 35 35 37 35 37 35 37 6 7 8 10 12 16 17 6 7 8 10 12 16 17 6 7 8 10 12 16 17 34 36 34 36 9 9 9 9 9 11 11 11 11 11 13 13 13 13 13 14 14 14 14 14 15 15 15 15 15 21 21 21 21 21 21 21 18 18 18 18 18 18 18 10 11 10 11 12 13 12 13 12 14 12 14 10 15 10 15 8 15 8 15 24 24 24 23 18 19 20 19 20 21 16 24 25 15 15 26 30 26 30 27 28 29 27 28 29 31 32 33 31 32 33 3 36 173.5036 16.7431 -80.0322 -3.5713 -160.3317 102.8929 -15.7371 161.3515 1.47 -176.354 4.3063 179.3335 160.3585 -24.6143 -91.6536 83.3736 40.641 124.0675 53.1318 122.877 90.4365 -145.2215 -53.3453 145.1483 -131.4251 157.6392 -132.6157 -165.0561 -40.7141 51.1621 -84.4659 -1.0393 -71.9751 -2.2299 -34.6704 89.6717 -178.4521 -3.6958 173.0874 -178.6689 -1.8857 -102.9032 158.1477 -160.4662 84.2958 -11.0432 120.9594 -158.1662 158.7462 31.0926 -61.9626 -48.0184 158.3387 -158.2598 -178.9575 44.816 59.9152 -157.7087 159.2075 -29.2682 -129.6235 5.5058 157.3523 -159.296 -85.8563 98.2211 122.0381 -61.9646 -83.1947 -103.701 -122.2842 -142.8858 34.7049 -136.5235 77.3269 44.7223 114.8107 52.0711 128.2039 -48.4294 -3.7936 175.1215 -175.418 3.4972 3.6296 -179.4713 175.0593 -8.0416 2.4916 178.8946 -176.4121 -0.0091 -2.1028 -177.9264 -178.9882 5.1882 -0.2303 175.5457 -176.6101 -0.8341 -42.8264 42.6994 -132.3938 -36.4693 -17.955 13.6363 -43.8801 -40.5865 135.6252 47.1876 -13.324 -10.3218 168.9021 91.7042 -87.3857 174.2234 4.4225 -6.5886 -176.3894 7.5734 127.6358 -112.5678 178.1917 -61.7459 58.0505 -25.1403 96.1541 -144.6584 164.852 -73.8536 45.3338 1.5165 -175.9408 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.00026 0.00049 0.00094 0.00123 0.00241 0.00273 0.00420 0.00448 0.00514 0.00539 0.00615 0.00697 0.00838 0.00991 0.01138 0.01245 0.01291 0.01377 0.01506 0.01578 0.01590 0.01651 0.01737 0.01956 0.02082 0.02180 0.02292 0.02330 0.02550 0.02665 0.02820 0.02991 0.03251 0.03414 0.03482 0.03760 0.03874 0.04341 0.04424 0.04979 0.05563 0.06041 0.06156 0.06274 0.06301 0.06376 0.06835 0.07063 0.08098 0.09349 0.09649 0.09777 0.11002 0.13132 0.13666 0.14582 0.15030 0.15863 0.16539 0.16669 0.17016 0.17395 0.17665 0.18281 0.18409 0.19913 0.20715 0.21939 0.22688 0.24515 0.25258 0.25453 0.26171 0.27430 0.27831 0.28866 0.30004 0.31116 0.33846 0.33941 0.34278 0.34631 0.36138 0.36312 0.36942 0.37680 0.38198 0.38218 0.38462 0.38558 0.38574 0.38841 0.38937 0.39128 0.39468 0.40507 0.41156 0.42426 0.43766 0.52156 0.53210 0.56720 0.59235 0.65810 0.84619 Angle between quadratic step and forces= 72.98 degrees. 1 2 3 0.00369090 0.00000882 0.00000000 0.00000499 0.00000044 0.00000044 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 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 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 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 2.62404 2.53394 2.49096 2.74301 2.03699 4.59736 2.53586 2.03596 4.06427 4.01728 4.06775 4.15679 4.17018 4.71402 3.81189 2.68885 2.69408 2.04108 2.73593 2.04047 2.73602 2.04255 2.65539 2.04195 2.04402 4.57770 5.29623 2.53637 2.40823 2.38590 4.51969 4.28333 4.35216 2.60572 2.29445 2.54712 2.74494 2.75099 2.05638 2.06813 2.07033 2.05556 2.07098 2.06622 2.60288 2.03423 2.37723 1.95842 1.94663 1.80471 2.17772 1.60617 2.21682 1.84142 1.64755 1.86528 2.19983 2.21443 2.55113 2.70143 1.89602 2.01979 1.66186 1.53901 1.52529 1.12816 1.12249 2.18947 1.64732 1.13632 1.12013 1.60484 2.05597 1.12162 2.71187 1.85774 1.61449 2.73315 2.17050 2.50940 1.60204 2.06447 1.88226 2.17943 2.21107 2.09840 1.88945 2.18952 2.20404 2.17835 1.87902 2.19835 2.20442 2.14753 1.87835 2.19707 2.20587 2.14084 1.89322 2.18584 2.20158 2.23170 1.75630 1.99017 2.07921 2.04294 2.33702 2.15900 1.35018 1.44845 1.65513 1.02293 2.10297 2.14835 1.92192 2.21283 1.73592 2.06918 2.17107 2.03012 1.91153 1.91593 1.92494 1.90842 1.90499 1.89787 1.93845 1.93494 1.89419 1.90173 1.89834 1.89536 1.86631 1.92680 2.34451 2.01071 3.02821 0.29222 -1.39683 -0.06233 -2.79832 1.79582 -0.27466 2.81612 0.02566 -3.07796 0.07516 3.12996 2.79878 -0.42960 -1.59966 1.45514 0.70932 2.16539 0.92732 2.14461 1.57841 -2.53459 -0.93105 2.53332 -2.29380 2.75132 -2.31458 -2.88077 -0.71059 0.89295 -1.47421 -0.01814 -1.25620 -0.03892 -0.60511 1.56507 -3.11458 -0.06450 3.02095 -3.11836 -0.03291 -1.79600 2.76020 -2.80066 1.47124 -0.19274 2.11114 -2.76052 2.77064 0.54267 -1.08145 -0.83808 2.76353 -2.76216 -3.12340 0.78219 1.04572 -2.75254 2.77869 -0.51083 -2.26236 0.09609 2.74631 -2.78024 -1.49847 1.71428 2.12997 -1.08149 -1.45202 -1.80992 -2.13426 -2.49383 0.60571 -2.38279 1.34961 0.78055 2.00382 0.90881 2.23758 -0.84525 -0.06621 3.05645 -3.06162 0.06104 0.06335 -3.13237 3.05536 -0.14035 0.04349 3.12230 -3.07897 -0.00016 -0.03670 -3.10540 -3.12393 0.09055 -0.00402 3.06385 -3.08243 -0.01456 -0.74746 0.74524 -2.31071 -0.63651 -0.31337 0.23800 -0.76585 -0.70837 2.36711 0.82358 -0.23255 -0.18015 2.94790 1.60054 -1.52517 3.04077 0.07719 -0.11499 -3.07858 0.13218 2.22766 -1.96468 3.11003 -1.07767 1.01317 -0.43878 1.67821 -2.52477 2.87721 -1.28899 0.79122 0.02647 -3.07075 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 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -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 0.00001 -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 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00008 -0.00008 0.00005 0.00002 -0.00107 -0.00003 0.00001 0.00019 0.00025 0.00018 0.00005 0.00001 -0.00008 -0.00002 -0.00008 0.00005 0.00001 -0.00005 0.00000 -0.00006 -0.00001 0.00009 -0.00000 0.00003 0.00180 0.00165 -0.00007 0.00001 0.00002 -0.00005 -0.00009 -0.00010 0.00014 -0.00003 -0.00007 -0.00003 -0.00005 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00005 0.00010 -0.00000 -0.00015 0.00003 0.00014 -0.00004 -0.00011 0.00014 -0.00019 0.00020 0.00039 0.00001 -0.00005 0.00003 0.00092 -0.00063 0.00075 -0.00057 0.00006 -0.00001 0.00004 -0.00004 -0.00005 -0.00092 0.00019 -0.00007 -0.00005 -0.00048 0.00061 -0.00001 -0.00010 -0.00039 0.00033 0.00049 0.00077 -0.00059 -0.00018 -0.00016 0.00001 -0.00006 0.00003 -0.00004 0.00005 -0.00001 -0.00004 -0.00006 -0.00004 -0.00007 0.00011 0.00009 -0.00005 0.00007 0.00000 -0.00013 0.00003 0.00020 -0.00024 0.00161 -0.00003 0.00015 0.00004 -0.00001 0.00001 -0.00003 -0.00027 -0.00045 -0.00005 0.00002 -0.00023 -0.00005 0.00001 0.00005 -0.00499 0.00012 0.00017 0.00002 0.00000 0.00001 -0.00005 -0.00000 0.00006 -0.00001 -0.00005 -0.00004 0.00008 -0.00010 0.00011 0.00000 -0.00001 -0.00000 0.00002 -0.00002 0.00040 0.00121 0.00064 -0.00005 0.00076 0.00019 0.00015 0.00060 0.00009 -0.00024 -0.00000 -0.00015 -0.00081 -0.00096 -0.00020 -0.00035 0.00015 0.00102 -0.00066 -0.00049 -0.00089 -0.00012 -0.00030 0.00018 0.00104 -0.00064 -0.00046 -0.00086 -0.00009 -0.00027 0.00021 0.00108 -0.00060 -0.00043 -0.00083 -0.00006 -0.00024 0.00006 -0.00008 0.00021 0.00007 -0.00140 -0.00008 -0.00005 -0.00115 -0.00093 -0.00223 -0.00001 0.00000 -0.00118 -0.00077 -0.00107 -0.00010 -0.00013 -0.00320 -0.00092 -0.00115 -0.00004 -0.00003 -0.00128 -0.00182 -0.00089 0.00030 0.00025 -0.00101 -0.00083 -0.00000 -0.00004 -0.00063 0.00216 -0.00058 0.00009 -0.00005 -0.00042 -0.00135 -0.00102 -0.00120 0.00022 -0.00053 -0.00042 0.00011 -0.00002 0.00024 0.00011 -0.00008 0.00001 -0.00022 -0.00014 -0.00010 0.00011 0.00003 0.00025 0.00001 0.00012 -0.00006 0.00004 0.00006 -0.00003 -0.00016 -0.00025 0.00203 0.00217 0.00227 -0.00228 0.00013 0.00020 0.00025 0.00074 0.00070 0.00075 -0.00047 -0.00499 -0.00475 0.00392 0.00364 -0.00024 -0.00242 0.00001 -0.00217 -0.00169 -0.00169 -0.00173 0.00032 0.00033 0.00029 0.00338 0.00320 0.00323 0.00124 0.00106 0.00109 -0.00009 0.00002 0.00008 -0.00008 -0.00008 0.00005 0.00002 -0.00107 -0.00003 0.00001 0.00019 0.00025 0.00017 0.00005 0.00001 -0.00008 -0.00002 -0.00008 0.00005 0.00001 -0.00005 0.00000 -0.00006 -0.00001 0.00009 -0.00000 0.00003 0.00180 0.00165 -0.00007 0.00001 0.00002 -0.00005 -0.00009 -0.00010 0.00014 -0.00003 -0.00007 -0.00003 -0.00005 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00005 0.00010 -0.00000 -0.00015 0.00003 0.00014 -0.00004 -0.00011 0.00014 -0.00019 0.00020 0.00039 0.00001 -0.00005 0.00003 0.00092 -0.00063 0.00075 -0.00057 0.00006 -0.00001 0.00004 -0.00004 -0.00005 -0.00092 0.00019 -0.00007 -0.00005 -0.00048 0.00061 -0.00001 -0.00010 -0.00039 0.00033 0.00049 0.00077 -0.00059 -0.00018 -0.00016 0.00001 -0.00006 0.00003 -0.00004 0.00005 -0.00001 -0.00004 -0.00006 -0.00004 -0.00007 0.00011 0.00009 -0.00005 0.00007 0.00000 -0.00013 0.00003 0.00020 -0.00024 0.00160 -0.00002 0.00015 0.00004 -0.00001 0.00001 -0.00003 -0.00027 -0.00045 -0.00005 0.00002 -0.00023 -0.00005 0.00001 0.00005 -0.00499 0.00012 0.00017 0.00002 0.00000 0.00001 -0.00005 -0.00000 0.00006 -0.00001 -0.00005 -0.00004 0.00008 -0.00010 0.00011 0.00000 -0.00001 -0.00000 0.00002 -0.00002 0.00040 0.00121 0.00064 -0.00005 0.00076 0.00019 0.00015 0.00060 0.00009 -0.00024 -0.00000 -0.00015 -0.00081 -0.00096 -0.00020 -0.00035 0.00015 0.00101 -0.00066 -0.00049 -0.00089 -0.00012 -0.00030 0.00018 0.00104 -0.00064 -0.00046 -0.00086 -0.00009 -0.00027 0.00021 0.00107 -0.00060 -0.00043 -0.00083 -0.00006 -0.00024 0.00006 -0.00008 0.00021 0.00007 -0.00140 -0.00008 -0.00005 -0.00115 -0.00093 -0.00223 -0.00001 0.00000 -0.00119 -0.00077 -0.00107 -0.00010 -0.00013 -0.00320 -0.00092 -0.00115 -0.00004 -0.00003 -0.00128 -0.00182 -0.00089 0.00030 0.00025 -0.00101 -0.00083 -0.00000 -0.00004 -0.00063 0.00216 -0.00058 0.00009 -0.00005 -0.00042 -0.00135 -0.00102 -0.00120 0.00022 -0.00053 -0.00042 0.00011 -0.00002 0.00024 0.00011 -0.00008 0.00001 -0.00022 -0.00014 -0.00010 0.00011 0.00003 0.00024 0.00001 0.00012 -0.00006 0.00004 0.00006 -0.00003 -0.00016 -0.00025 0.00204 0.00217 0.00227 -0.00227 0.00013 0.00020 0.00025 0.00074 0.00070 0.00075 -0.00047 -0.00499 -0.00475 0.00392 0.00364 -0.00024 -0.00242 0.00001 -0.00217 -0.00169 -0.00169 -0.00173 0.00032 0.00033 0.00029 0.00338 0.00320 0.00323 0.00124 0.00106 0.00109 -0.00009 0.00002 2.62412 2.53386 2.49087 2.74306 2.03701 4.59629 2.53582 2.03597 4.06446 4.01754 4.06793 4.15683 4.17019 4.71394 3.81186 2.68877 2.69413 2.04108 2.73588 2.04047 2.73596 2.04254 2.65548 2.04195 2.04405 4.57950 5.29788 2.53630 2.40824 2.38591 4.51965 4.28324 4.35207 2.60586 2.29443 2.54705 2.74491 2.75094 2.05639 2.06815 2.07031 2.05557 2.07097 2.06627 2.60299 2.03423 2.37708 1.95845 1.94677 1.80467 2.17760 1.60632 2.21663 1.84162 1.64794 1.86530 2.19978 2.21445 2.55205 2.70081 1.89677 2.01923 1.66192 1.53900 1.52534 1.12811 1.12244 2.18855 1.64751 1.13625 1.12007 1.60437 2.05658 1.12161 2.71177 1.85734 1.61481 2.73364 2.17127 2.50881 1.60186 2.06432 1.88227 2.17936 2.21110 2.09835 1.88950 2.18951 2.20400 2.17830 1.87898 2.19828 2.20453 2.14762 1.87829 2.19714 2.20587 2.14071 1.89326 2.18604 2.20134 2.23331 1.75627 1.99032 2.07925 2.04292 2.33703 2.15897 1.34991 1.44800 1.65508 1.02295 2.10274 2.14830 1.92193 2.21288 1.73094 2.06931 2.17123 2.03014 1.91153 1.91593 1.92489 1.90842 1.90505 1.89786 1.93840 1.93490 1.89427 1.90164 1.89845 1.89536 1.86630 1.92680 2.34453 2.01068 3.02861 0.29343 -1.39618 -0.06238 -2.79756 1.79601 -0.27451 2.81672 0.02575 -3.07820 0.07515 3.12981 2.79797 -0.43056 -1.59986 1.45480 0.70947 2.16640 0.92666 2.14412 1.57752 -2.53471 -0.93135 2.53350 -2.29276 2.75069 -2.31504 -2.88164 -0.71069 0.89267 -1.47400 -0.01707 -1.25680 -0.03935 -0.60594 1.56501 -3.11482 -0.06445 3.02086 -3.11815 -0.03284 -1.79740 2.76011 -2.80071 1.47009 -0.19367 2.10891 -2.76053 2.77065 0.54148 -1.08222 -0.83914 2.76343 -2.76229 -3.12660 0.78126 1.04457 -2.75258 2.77866 -0.51210 -2.26418 0.09520 2.74661 -2.77999 -1.49948 1.71345 2.12997 -1.08153 -1.45265 -1.80776 -2.13484 -2.49374 0.60566 -2.38321 1.34826 0.77953 2.00263 0.90903 2.23705 -0.84567 -0.06610 3.05643 -3.06138 0.06114 0.06327 -3.13236 3.05514 -0.14049 0.04338 3.12241 -3.07894 0.00009 -0.03669 -3.10528 -3.12399 0.09059 -0.00396 3.06383 -3.08259 -0.01480 -0.74543 0.74741 -2.30843 -0.63878 -0.31325 0.23820 -0.76560 -0.70763 2.36781 0.82433 -0.23302 -0.18514 2.94315 1.60446 -1.52153 3.04053 0.07477 -0.11499 -3.08074 0.13049 2.22598 -1.96641 3.11035 -1.07734 1.01346 -0.43540 1.68140 -2.52154 2.87845 -1.28793 0.79231 0.02638 -3.07073 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.020671 0.003695 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.323669e-07 Grimme-D2 -0.0396196048 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 0.000000 1.388583 0.000000 2.229231 1.451537 0.000000 2.190309 1.077929 2.269974 0.000000 2.843538 2.432816 3.148586 2.735447 0.000000 4.365527 4.385997 5.231376 4.565977 2.150719 0.000000 4.853846 4.449221 5.192268 4.441943 2.125855 1.422876 0.000000 3.568858 3.728085 4.868707 3.770903 2.152563 1.425646 2.302244 0.000000 4.818602 5.024854 5.706862 5.376915 2.827323 1.080093 2.224530 2.244751 0.000000 4.544154 3.924650 4.887970 3.587259 2.199677 2.326249 1.447790 2.315179 3.365194 0.000000 5.658424 5.163400 5.684377 5.207229 2.827804 2.229946 1.079768 3.342799 2.667227 2.261012 0.000000 3.741413 3.429997 4.674973 3.078487 2.206766 2.319712 2.302679 1.447839 3.366805 1.405172 3.344971 0.000000 3.463197 3.993206 5.173885 4.127926 2.908299 2.238376 3.346878 1.080871 2.708329 3.357495 4.353162 2.262211 0.000000 5.154779 4.291484 5.152910 3.772008 2.932296 3.367959 2.257788 3.361880 4.370775 1.080555 2.720110 2.223424 4.371544 0.000000 3.712653 3.373044 4.747581 2.769291 2.935318 3.361060 3.350766 2.252421 4.374974 2.221999 4.360336 1.081649 2.713078 2.684164 0.000000 4.427043 3.428642 3.225267 3.643604 2.494554 4.131757 3.332132 4.540847 4.640721 3.397160 3.269422 4.160116 5.393218 3.389769 4.735561 0.000000 2.891434 3.088864 3.151158 3.926810 2.017164 3.059063 3.547944 3.340698 3.021393 4.129376 3.939915 4.015093 3.640545 4.890673 4.698669 3.256713 0.000000 4.190565 4.213106 3.992827 5.008077 2.841700 3.520005 3.794989 4.237512 3.230802 4.684862 3.817779 4.904130 4.665287 5.362251 5.718914 3.262116 1.342187 0.000000 5.061397 4.969238 4.939674 5.587776 3.044438 3.086329 3.195996 4.168999 2.679393 4.366600 2.955292 4.835171 4.756633 5.036000 5.793085 3.382587 2.256275 1.274381 0.000000 4.733882 4.758342 4.157887 5.655005 3.887862 4.780571 4.991546 5.428166 4.459231 5.811022 4.924089 6.038755 5.786220 6.393562 6.777921 3.774427 2.221916 1.262562 2.236885 0.000000 5.898107 5.405153 4.850610 5.998900 4.081242 4.925227 4.497187 5.852032 4.808979 5.342303 3.999552 6.085302 6.560882 5.621094 6.908950 2.802643 3.460310 2.391719 2.266642 2.303066 0.000000 1.340902 2.532626 3.565201 2.983271 3.457920 4.391394 5.153763 3.327182 4.809331 4.830183 6.085893 3.719467 2.842432 5.567926 3.578052 5.484077 3.587373 4.926204 5.670281 5.602718 6.877538 0.000000 2.361289 3.065336 4.367149 3.023962 3.915485 4.623076 5.285020 3.297155 5.235089 4.664335 6.313492 3.363948 2.791805 5.319051 2.882575 6.006516 4.612575 5.936801 6.501390 6.743951 7.750232 1.378887 0.000000 2.732652 2.886586 4.257268 2.437136 4.003898 4.966183 5.319179 3.649479 5.753972 4.406007 6.329912 3.202308 3.453303 4.838314 2.422413 5.789431 5.087129 6.371834 6.887500 7.177876 7.895116 2.281160 1.214172 0.000000 3.488832 4.348479 5.621897 4.331173 4.789196 4.950520 5.832455 3.599552 5.438233 5.336844 6.889572 3.949965 2.779820 6.091889 3.534617 7.083523 5.361305 6.644454 7.110121 7.513445 8.627770 2.235313 1.347877 2.291506 0.000000 4.753080 5.401574 6.755916 5.137105 5.818249 5.809731 6.573898 4.414129 6.393371 5.891801 7.652792 4.496375 3.691800 6.529862 3.867157 8.058402 6.667129 7.928571 8.284477 8.858135 9.806120 3.595000 2.408001 2.788804 1.452561 0.000000 4.778652 5.163630 6.557343 4.697198 5.725393 5.924666 6.466823 4.506565 6.655801 5.573068 7.539515 4.233929 4.012164 6.055437 3.403063 7.781434 6.833732 8.096044 8.432587 9.032734 9.782847 3.828044 2.469883 2.333948 2.085793 1.088191 0.000000 5.420961 6.047434 7.431559 5.781327 6.049371 5.647307 6.467547 4.331903 6.182877 5.882339 7.530004 4.529565 3.592004 6.570548 4.037463 8.378170 6.949040 8.131969 8.338120 9.148265 10.016360 4.258100 3.168288 3.584422 2.093637 1.094408 1.780691 0.000000 5.363673 6.116396 7.396816 5.897466 6.765447 6.822681 7.632916 5.439106 7.344849 6.962669 8.710364 5.564517 4.648155 7.586142 4.908497 8.979566 7.457679 8.744648 9.183068 9.602719 10.692535 4.156802 3.086396 3.493394 2.100940 1.095572 1.779476 1.780006 0.000000 3.970819 5.105325 6.198314 5.344453 5.326247 5.215313 6.344052 4.070508 5.421431 6.156111 7.343847 4.838312 3.046267 7.040809 4.678434 7.705110 5.413478 6.621859 7.120502 7.425236 8.822495 2.647860 2.480474 3.621373 1.455759 2.470653 3.389606 2.753748 2.734858 0.000000 3.446555 4.676139 5.623253 5.109678 4.747888 4.686694 5.880314 3.726690 4.756754 5.886151 6.813119 4.687527 2.738998 6.826252 4.729458 7.089217 4.522129 5.687079 6.243322 6.441001 7.957260 2.261641 2.650573 3.859032 2.107314 3.388306 4.180408 3.652248 3.769458 1.087755 0.000000 4.466400 5.677494 6.670389 5.948376 6.220397 6.267211 7.382678 5.126742 6.441857 7.156936 8.376851 5.827331 4.122379 8.004299 5.573997 8.512330 6.158471 7.379444 7.987491 8.066205 9.609625 3.164498 3.054293 4.137957 2.111077 2.864028 3.800081 3.307753 2.698585 1.095914 1.777338 0.000000 4.871121 5.926965 7.072659 6.102834 5.786120 5.263448 6.463164 4.192621 5.401817 6.355790 7.451605 5.059260 3.125716 7.279995 4.974575 8.248951 5.954822 7.073562 7.409524 7.965173 9.278190 3.584690 3.281798 4.328363 2.079999 2.619357 3.637578 2.452321 2.907356 1.093397 1.773132 1.777859 0.000000 1.318158 2.247093 2.233017 3.250591 3.552012 5.058892 5.611253 4.511501 5.281350 5.544718 6.278421 4.887772 4.354536 6.168341 4.985119 4.764472 2.795939 3.939530 5.035771 4.159190 5.705232 2.198432 3.471114 3.974367 4.423026 5.779480 5.929692 6.451893 6.265437 4.556328 3.835585 4.883969 5.494412 0.000000 2.166161 2.244642 1.341918 3.266754 3.677691 5.517265 5.769828 5.186028 5.775695 5.700482 6.266640 5.341340 5.279671 6.147278 5.484962 4.097078 2.926248 3.775416 4.928822 3.725401 5.028932 3.385726 4.504004 4.721575 5.608975 6.895577 6.894570 7.580394 7.431348 5.884835 5.173467 6.239490 6.803112 1.377387 0.000000 3.148985 3.312636 2.231232 4.324415 4.508778 6.247936 6.525575 6.058007 6.363988 6.603931 6.914853 6.320452 6.124911 7.054137 6.527946 4.653021 3.375901 3.943274 5.180518 3.546272 5.061165 4.258126 5.463278 5.756941 6.490826 7.821990 7.885324 8.502012 8.302811 6.604490 5.813462 6.880250 7.521521 2.078180 1.076469 0.000000 3.275947 2.260079 1.077383 2.759186 3.642496 5.780858 5.493809 5.559423 6.289685 5.154840 5.834917 5.192874 6.006489 5.220902 5.279545 2.918906 3.791494 4.368272 5.219690 4.406240 4.668647 4.600513 5.292920 5.020524 6.581245 7.639981 7.342839 8.304762 8.308298 7.232593 6.673583 7.723738 8.084485 3.275325 2.167189 2.742357 0.000000 C13H14ClNNaO6Rh 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 0 0 0 0 0 427.49046999999985 AuxInfo=1/0/N:26,30,3,2,35,1,23,25,24,34,22;6,7,8,10,12;18,17,19,20;16;21;5/E:(1,2);(1,2,3,4,5);(2,3,4);;;/CRV:3.3,4.3,5.3,6.3,7.3,9.1;1.3,2.3,3.3,4.3,5.3;1.3,2-1,3-1,4-1;;;/rA:37C3C3C3HRhCCCHCHCHHHCl2OCOONa4OC3O1NCHHHCHHHOC3HH/rB:s1;s2;s2;;s5;s5s6;s5s6;s6;s5s7;s7;s5s8s10;s8;s10;s12;s5;s5;s17;s18;s18;s16s18s19s20;s1;s22;s23;s23;s25;s26;s26;s26;s25;s30;s30;s30;s1;s3s34;s35;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3826480 0.1702661 0.1513354 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 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= 443 442 442 443 443 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1742.76185532718 -1742.76185533 1 1.664804719867e+03 -9.339931413978e+03 3.303584028601e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6710886400 LenX= 6710474771 LenY= 6710274515 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= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2099, EpsInf= 2.0232) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 45. 11566 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6710886400 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. 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. 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 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.13D-14 1.00D-09 XBig12= 1.24D+02 2.69D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.13D-14 1.00D-09 XBig12= 2.36D+01 1.11D+00. 111 vectors produced by pass 2 Test12= 3.13D-14 1.00D-09 XBig12= 1.11D+00 1.41D-01. 111 vectors produced by pass 3 Test12= 3.13D-14 1.00D-09 XBig12= 2.18D-02 2.33D-02. 111 vectors produced by pass 4 Test12= 3.13D-14 1.00D-09 XBig12= 2.81D-04 2.01D-03. 111 vectors produced by pass 5 Test12= 3.13D-14 1.00D-09 XBig12= 2.96D-06 1.46D-04. 108 vectors produced by pass 6 Test12= 3.13D-14 1.00D-09 XBig12= 2.17D-08 1.23D-05. 62 vectors produced by pass 7 Test12= 3.13D-14 1.00D-09 XBig12= 1.41D-10 8.90D-07. 6 vectors produced by pass 8 Test12= 3.13D-14 1.00D-09 XBig12= 8.63D-13 6.78D-08. 3 vectors produced by pass 9 Test12= 3.13D-14 1.00D-09 XBig12= 5.20D-15 5.26D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 845 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 271.498 26.333 246.646 -14.451 1.363 196.596 245.162 24.127 258.388 -15.522 10.116 221.855 (Enter /opt/software/eb/software/Gaussian/16.A.03-AVX2/g16/l716.exe) PT10600S Fri Dec 8 12:33:36 2023 -101.62256 -38.58078 -19.35556 -19.34875 -19.26541 -19.21194 -19.16747 -19.16643 -14.50553 -10.47352 -10.44254 -10.37365 -10.34724 -10.34328 -10.34260 -10.34203 -10.34047 -10.33988 -10.33535 -10.33326 -10.30962 -10.29183 -9.50498 -7.24929 -7.24569 -7.24510 -3.37896 -2.29894 -2.14679 -2.11375 -2.10971 -1.27403 -1.22454 -1.21943 -1.21690 -1.21645 -1.14750 -1.11767 -1.06716 -1.02647 -0.99894 -0.99045 -0.91138 -0.87937 -0.85079 -0.84355 -0.83392 -0.82669 -0.81275 -0.74226 -0.70268 -0.66718 -0.66488 -0.65285 -0.64873 -0.63843 -0.61188 -0.60034 -0.58313 -0.58175 -0.56081 -0.54858 -0.53320 -0.52342 -0.52229 -0.51915 -0.51284 -0.50207 -0.49879 -0.49744 -0.49385 -0.49136 -0.48946 -0.48209 -0.47916 -0.47693 -0.46971 -0.46479 -0.44419 -0.41584 -0.41334 -0.39806 -0.38801 -0.38557 -0.38085 -0.37205 -0.35164 -0.34422 -0.33036 -0.32384 -0.31906 -0.30964 -0.29934 -0.29449 -0.29446 -0.25482 -0.01745 0.00603 0.03751 0.06072 0.07490 0.08072 0.08599 0.09503 0.10770 0.11055 0.11353 0.11578 0.11859 0.12800 0.14103 0.17023 0.18055 0.18650 0.19791 0.20929 0.21151 0.21408 0.22150 0.22707 0.23480 0.23832 0.24097 0.24561 0.24868 0.25149 0.25763 0.26208 0.26668 0.26814 0.26956 0.27745 0.28131 0.28434 0.29268 0.30602 0.31284 0.31650 0.32615 0.32956 0.33372 0.34224 0.35027 0.35978 0.37943 0.39223 0.39677 0.40167 0.42802 0.43968 0.44984 0.45948 0.46742 0.48009 0.49460 0.50568 0.50701 0.51710 0.52520 0.54978 0.56469 0.57712 0.57882 0.58467 0.59900 0.61280 0.62127 0.63188 0.63687 0.64163 0.65167 0.65923 0.66248 0.66950 0.67118 0.67751 0.69119 0.69464 0.70062 0.71077 0.71760 0.72398 0.73440 0.74070 0.74957 0.75744 0.76525 0.77678 0.78151 0.78869 0.80808 0.81465 0.82993 0.84586 0.84923 0.85698 0.86294 0.86668 0.86955 0.87487 0.88065 0.89042 0.89461 0.91549 0.91692 0.92411 0.93569 0.94040 0.94130 0.94834 0.94906 0.96085 0.96910 0.96986 0.98545 0.99048 0.99619 0.99974 1.00847 1.01927 1.02448 1.03392 1.03705 1.05501 1.06374 1.06739 1.07609 1.07763 1.09506 1.11146 1.12467 1.13273 1.14450 1.15157 1.16038 1.16759 1.18580 1.18937 1.21634 1.22947 1.24568 1.24954 1.25910 1.26989 1.28253 1.30058 1.30246 1.31377 1.32925 1.33936 1.34964 1.35192 1.36661 1.37052 1.38158 1.38731 1.39381 1.39648 1.41934 1.42613 1.44096 1.44520 1.46255 1.47738 1.48662 1.49909 1.51937 1.52320 1.54202 1.54611 1.55976 1.58043 1.59715 1.61160 1.62969 1.63773 1.64662 1.65560 1.68986 1.70285 1.73167 1.75780 1.76676 1.78212 1.80362 1.82147 1.83150 1.84037 1.85974 1.87289 1.88660 1.89445 1.90489 1.91002 1.92592 1.93810 1.94462 1.95632 1.96347 1.96929 1.98646 1.99166 1.99978 2.02088 2.02485 2.03045 2.03541 2.04245 2.05373 2.05686 2.07238 2.08412 2.09344 2.10559 2.10890 2.11686 2.12090 2.12485 2.12806 2.13464 2.13980 2.14576 2.15839 2.16210 2.17339 2.18172 2.18929 2.19617 2.20197 2.21813 2.23018 2.23227 2.25318 2.25468 2.25993 2.30876 2.33435 2.34364 2.34925 2.36407 2.37226 2.38422 2.41527 2.42640 2.45962 2.46866 2.48429 2.49541 2.50223 2.51417 2.51987 2.52361 2.52931 2.53643 2.53862 2.55625 2.56337 2.58588 2.59459 2.59759 2.61844 2.62311 2.63065 2.64409 2.64541 2.65271 2.68047 2.70323 2.73486 2.74641 2.75173 2.75905 2.76871 2.78185 2.79297 2.79789 2.80762 2.82390 2.84417 2.85140 2.86533 2.88245 2.90197 2.92503 2.94428 2.97323 2.97671 2.98895 3.00386 3.02416 3.02598 3.03498 3.06255 3.08449 3.09723 3.13744 3.17884 3.18588 3.23549 3.26322 3.27795 3.29588 3.30257 3.34190 3.36119 3.37892 3.38848 3.39502 3.40416 3.48607 3.49546 3.51436 3.53739 3.58405 3.63864 3.87917 3.88849 3.94735 37.57094 37.70039 38.12634 49.65876 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 33 34 35 36 37 C C C H Rh C C C H C H C H H H Cl O C O O Na O C O N C H H H C H H H O C H H 0.660726 -0.292951 -0.118714 0.215496 0.136437 -0.070499 -0.124715 -0.184299 0.220945 -0.126063 0.207765 -0.118877 0.170692 0.203030 0.200337 -0.443049 -0.561759 0.774487 -0.592422 -0.596872 0.544538 -0.515865 0.772068 -0.485813 -0.470149 -0.236338 0.178418 0.151338 0.154838 -0.240345 0.189679 0.159943 0.151955 -0.402780 0.122529 0.186784 0.179505 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 5 6 7 8 10 12 16 17 18 19 20 21 22 23 24 25 26 30 34 35 C C C Rh C C C C C Cl O C O O Na O C O N C C O C 0.660726 -0.077456 0.060792 0.136437 0.150447 0.083050 -0.013607 0.076967 0.081460 -0.443049 -0.561759 0.774487 -0.592422 -0.596872 0.544538 -0.515865 0.772068 -0.485813 -0.470149 0.248256 0.261232 -0.402780 0.309313 -0.00000 -2.36595644e+00 -1.84305150e+00 -4.21391535e-01 2.71498381e+02 2.63330346e+01 2.46646446e+02 -1.44509284e+01 1.36279836e+00 1.96596202e+02 -17.7259 -16.7925 -8.9125 -0.0010 -0.0004 0.0012 9.4193 21.9809 51.8137 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -15.4101 20.8853 51.5647 55.6386 62.2922 71.2486 75.8288 85.6366 92.3867 106.7731 109.4485 116.0884 127.0427 134.8553 138.9045 154.9654 165.2314 173.7306 183.0226 198.7776 215.9593 231.4825 242.2968 275.2210 328.7212 337.1117 356.6242 370.2703 378.0533 399.7800 406.8316 425.1947 474.5930 589.0954 595.1763 607.5678 648.2933 672.5180 696.4798 722.1489 739.4711 748.9572 771.6987 822.4251 831.1015 841.0767 862.1936 863.7933 869.7375 880.7003 889.2893 901.3195 908.2315 955.3133 971.9802 990.1944 1019.4130 1043.1522 1053.0869 1070.3402 1074.9451 1087.5646 1093.1414 1096.1746 1111.9664 1138.5376 1150.9865 1185.5568 1196.0895 1219.4984 1262.8654 1299.5084 1322.9518 1343.7808 1404.6843 1410.8216 1424.8022 1446.6949 1461.4136 1462.3562 1484.8126 1494.5119 1501.3323 1503.9973 1509.5120 1519.3345 1552.6330 1597.4460 1644.8930 1647.6076 1857.1312 3063.2323 3068.9412 3132.3700 3142.8355 3213.8411 3215.8336 3287.7637 3294.8518 3303.4275 3308.9587 3319.3777 3321.9982 3330.7843 3352.7365 2.8261 7.2393 10.9887 4.0682 1.4254 13.3808 2.0659 1.7707 6.9252 10.7088 11.1934 10.0784 3.2683 5.7410 8.7406 14.0015 5.8135 7.2489 10.6517 9.9190 14.5632 21.3454 2.5697 4.2435 14.8309 6.0968 6.0051 5.0206 4.5052 11.4966 5.0451 5.9413 3.5686 3.4969 3.6145 3.4571 5.7026 3.6901 14.4111 14.8200 1.9243 4.5446 8.0690 1.3116 3.2057 4.0798 1.4772 1.3773 4.8587 1.2508 12.1529 5.6258 1.2366 1.2892 1.2531 3.1138 1.5477 1.3758 1.4290 9.3301 2.5074 1.1860 1.3400 1.3513 2.9480 1.2285 3.3458 1.4534 1.8139 2.7802 1.6741 1.2779 5.3415 3.6288 9.6580 4.1583 4.6299 2.0068 2.3697 1.3574 1.3810 2.4790 1.1273 2.6011 1.0439 1.0503 1.5961 5.9875 7.7978 6.8757 10.9418 1.0380 1.0401 1.1051 1.1035 1.1011 1.1001 1.0916 1.0938 1.1006 1.0954 1.1042 1.0916 1.0956 1.1090 0.0004 0.0019 0.0172 0.0074 0.0033 0.0400 0.0070 0.0077 0.0348 0.0719 0.0790 0.0800 0.0311 0.0615 0.0994 0.1981 0.0935 0.1289 0.2102 0.2309 0.4002 0.6739 0.0889 0.1894 0.9442 0.4082 0.4500 0.4055 0.3794 1.0826 0.4920 0.6329 0.4736 0.7150 0.7544 0.7519 1.4121 0.9833 4.1187 4.5536 0.6199 1.5020 2.8312 0.5227 1.3046 1.7004 0.6470 0.6055 2.1655 0.5716 5.6626 2.6927 0.6010 0.6932 0.6975 1.7988 0.9476 0.8821 0.9337 6.2977 1.7071 0.8265 0.9434 0.9566 2.1476 0.9382 2.6115 1.2036 1.5289 2.4360 1.5730 1.2714 5.5081 3.8607 11.2278 4.8766 5.5377 2.4747 2.9819 1.7103 1.7938 3.2623 1.4971 3.4665 1.4015 1.4284 2.2670 9.0022 12.4308 10.9970 22.2343 5.7384 5.7719 6.3886 6.4217 6.7007 6.7029 6.9522 6.9962 7.0763 7.0668 7.1681 7.0978 7.1616 7.3447 3.3623 1.0640 2.3689 0.3621 0.1641 9.0842 0.3201 0.9379 8.7152 4.2703 17.1028 14.7609 8.2977 4.1350 9.3745 7.8936 10.7196 15.8153 1.7201 27.6006 13.4518 36.8396 1.4697 13.6037 77.9944 19.2101 5.5842 2.1039 6.4267 51.3589 5.8851 6.5015 7.0167 4.6501 8.8656 4.4954 24.2842 84.9307 19.0538 2.3021 41.9043 1.6154 21.9757 169.4470 19.5291 1.1664 54.4487 57.5175 26.3429 10.1622 32.5968 3.1071 0.8023 2.0935 2.9032 13.8182 12.8420 24.1012 14.0176 77.9462 24.4157 0.8270 5.7022 9.1825 22.0620 1.9253 8.0958 105.6358 185.5131 364.4758 103.1693 0.9662 120.4033 92.0001 853.0342 1.0080 152.4560 267.6204 69.4170 67.0060 63.7858 44.3645 4.6306 14.9743 21.2789 15.7580 296.9507 134.4784 311.6366 246.0256 551.7162 37.4298 67.1837 30.6657 11.1267 3.2758 0.9237 1.0661 1.8912 6.5889 4.2344 4.3426 1.2185 13.8013 0.9817 -0.01 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