Gaussian 16 GINC-G9NODEN5 G1JESUS Title EM64L-G16RevB.01 20-Jun-2024 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 RB3LYP Gen FOpt #p opt=(Maxcyc=256) freq b3lyp/gen pseudo=cards scrf=(smd,solvent=1,4-dioxane) nosymm cphf=conver=7 int=(NoXCTest,acc2e=11,grid=ultrafine) 289.9749596 0 1 AuxInfo=1/0/N:12,13,3,2,8,11,20,22,23,24,1;21/E:(1,2)(8,9,10);/CRV:11-1;/rA:24nOCCHHHHCHHCCCHHHHHHCCsFFF/rB:;s2;s2;s2;s3;s3;s3;s8;s8;s1s2;s11;s11;s13;s12;s13;s12;s13;s12;s8;s1;s20;s20;s20;/rC:-1.3966,-.188,-1.2099;-1.4419,-.8141,-3.5423;-.3253,.1254,-3.9868;-2.1211,-1.0061,-4.3815;-1.0034,-1.776,-3.2572;.2391,.4263,-3.1001;-.7495,1.0391,-4.4137;.6281,-.5014,-5.0013;.0854,-.8062,-5.9006;1.0787,-1.4042,-4.5809;-2.2478,-.3102,-2.3137;-3.3154,-1.3626,-1.9717;-2.9524,1.0213,-2.6402;-3.5483,1.3386,-1.7826;-3.8851,-1.0354,-1.0986;-2.2225,1.8092,-2.8376;-2.8334,-2.3101,-1.7202;-3.6135,.9408,-3.5092;-4.0122,-1.5338,-2.7985;1.7455,.4845,-5.3914;.253,.5804,.7848;2.6232,-.0297,-6.2789;2.4336,.8596,-4.2921;1.2171,1.6057,-5.9262;/R:/0/N:12,13,3,2,8,11,20,21,22,23,24,1/E:(1,2)(9,10,11) g16 /aplic/Gaussian/g16b01_iqtc04/g16/l1.exe "/scratch/3191750.1.iqtc04.q/Gau-31087.inp" -scrdir="/scratch/3191750.1.iqtc04.q/" mem=8GB nprocshared=6 #p opt=(Maxcyc=256) freq b3lyp/gen pseudo=cards scrf=(smd,solvent=1,4- 1/6=256,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,27=11,30=1,47=8,70=32201,71=1,72=31,74=-5,75=-5/1,2,3 4//1 5/5=2,38=5,53=31,87=11/2 6/7=2,8=2,9=2,10=2,28=1,87=11/1 7/30=1,87=11/1,2,3,16 1/6=256,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,27=11,30=1,47=8,70=32205,71=1,72=31,74=-5,75=-5,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=31,87=11/2 7/30=1,87=11/1,2,3,16 1/6=256,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1,87=11/1 99/9=1/99 Title 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 12 12 1 1 1 1 12 1 1 12 12 12 1 1 1 1 1 1 12 133 19 19 19 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 132.9054290 18.9984033 18.9984033 18.9984033 0 0 0 1 1 1 1 0 1 1 0 0 0 1 1 1 1 1 1 0 0 1 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 (Enter /aplic/Gaussian/g16b01_iqtc04/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 1 1 2 2 2 2 3 3 3 8 8 8 11 11 12 12 12 13 13 13 20 20 20 11 21 3 4 5 11 6 7 8 9 10 20 12 13 15 17 19 14 16 18 22 23 24 1.3993 2.7 1.5254 1.0966 1.0949 1.5533 1.0933 1.0941 1.5268 1.0936 1.0931 1.5403 1.5376 1.5415 1.0927 1.0925 1.0947 1.0915 1.0919 1.0948 1.35 1.35 1.35 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 2 6 6 7 3 3 3 9 9 10 1 1 1 2 2 12 11 11 11 15 15 17 11 11 11 14 14 16 8 8 8 22 22 23 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 20 20 20 20 20 20 4 5 11 5 11 11 6 7 8 7 8 8 9 10 20 10 20 20 2 12 13 12 13 13 15 17 19 17 19 19 14 16 18 16 18 18 22 23 24 23 24 24 109.7679 108.8957 114.2366 107.0629 109.9217 106.6673 108.1228 110.1341 113.4466 106.6658 109.2388 109.0053 110.5439 109.9306 111.0086 106.8965 109.2759 109.085 109.6739 107.8632 111.6948 108.3111 110.4772 108.719 109.561 109.7816 112.397 107.8023 108.5763 108.6055 109.5261 110.8535 112.3712 107.2931 108.3847 108.2501 113.2246 109.9651 110.3653 108.046 108.0779 106.9337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 11 11 1 1 21 21 6 6 -1 -2 175.0563 estimate D2E/DX2|estimate D2E/DX2 169.3269 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 4 4 4 5 5 5 11 11 11 3 3 3 4 4 4 5 5 5 2 2 2 6 6 6 7 7 7 3 3 3 9 9 9 10 10 10 1 1 1 2 2 2 13 13 13 1 1 1 2 2 2 12 12 12 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 20 20 20 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 6 7 8 6 7 8 6 7 8 1 12 13 1 12 13 1 12 13 9 10 20 9 10 20 9 10 20 22 23 24 22 23 24 22 23 24 15 17 19 15 17 19 15 17 19 14 16 18 14 16 18 14 16 18 171.0212 54.8286 -67.6561 -72.0699 171.7374 49.2527 47.0441 -69.1486 168.3667 -61.6743 -179.1556 61.8695 174.431 56.9497 -62.0252 58.6907 -58.7906 -177.7654 59.5906 -58.1872 -178.9723 -179.7145 62.5076 -58.2774 -63.5168 178.7053 57.9203 179.4036 58.437 -59.2994 -58.4188 -179.3854 62.8783 58.1206 -62.846 179.4177 60.4667 -57.7365 -178.73 179.1024 60.8992 -60.0943 -60.8174 -179.0206 59.9859 -60.0886 58.1146 179.3916 177.5446 -64.2523 57.0248 58.8176 177.0208 -61.7022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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. Berny optimization. local minimum Step number 18 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00235 0.00243 0.00262 0.00357 0.00384 0.01545 0.02749 0.03423 0.03595 0.03675 0.04390 0.04529 0.04744 0.04843 0.04970 0.05220 0.05260 0.05659 0.05725 0.06512 0.06933 0.08124 0.08226 0.08390 0.08680 0.09073 0.11890 0.12250 0.12369 0.15421 0.15875 0.15983 0.15999 0.16026 0.16091 0.17015 0.17594 0.19612 0.20918 0.22012 0.23400 0.24596 0.24968 0.26591 0.27880 0.28551 0.29734 0.30185 0.33795 0.34096 0.34226 0.34303 0.34371 0.34404 0.34438 0.34485 0.34538 0.34603 0.34644 0.34738 0.35720 0.39224 0.49295 0.54939 0.55722 -4.25765707e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.59382 4.98575 2.88691 2.07406 2.07227 2.95641 2.06334 2.06508 2.89345 2.06534 2.06513 2.84491 2.92706 2.93138 2.06706 2.06731 2.07216 2.06698 2.06498 2.07190 2.56875 2.56919 2.56304 1.91736 1.89624 1.98954 1.86507 1.92933 1.86109 1.87897 1.92672 1.95938 1.87169 1.92116 1.90387 1.94171 1.93306 1.98932 1.87311 1.86152 1.85905 1.93816 1.93288 1.93402 1.86650 1.90983 1.88031 1.91066 1.91438 1.97807 1.88018 1.88804 1.88986 1.90506 1.92768 1.97804 1.87354 1.88589 1.89037 1.95348 1.96669 1.97157 1.85243 1.85546 1.85546 3.17631 3.09576 3.00334 0.96560 -1.16274 -1.24528 3.00018 0.87184 0.82714 -1.21059 2.94425 -0.97176 -3.08241 1.16874 -3.14155 1.03099 -1.00105 1.12057 -0.99008 -3.02212 1.09096 -0.99080 -3.08670 -3.09949 1.10193 -0.99397 -1.05034 -3.13210 1.05518 3.14000 1.05373 -1.04955 -0.99341 -3.07968 1.10023 1.00297 -1.08330 3.09662 1.03713 -1.02238 -3.13671 -3.13205 1.09162 -1.02271 -1.08053 -3.14004 1.02882 -1.07060 0.98532 3.10999 3.06962 -1.15764 0.96702 1.04635 3.10227 -1.05625 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -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 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00006 -0.00018 0.00013 0.00013 0.00013 0.00012 0.00012 0.00013 0.00012 0.00013 0.00013 0.00006 0.00005 0.00006 0.00006 0.00005 0.00006 0.00006 0.00005 0.00006 0.00009 0.00010 0.00009 0.00010 0.00011 0.00010 0.00009 0.00010 0.00009 0.00004 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00002 0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 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 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00009 -0.00006 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 -0.00005 -0.00005 -0.00004 -0.00005 -0.00005 -0.00004 -0.00006 -0.00005 -0.00004 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00014 -0.00024 0.00014 0.00015 0.00015 0.00014 0.00014 0.00014 0.00014 0.00014 0.00014 0.00001 0.00001 0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00009 0.00009 0.00009 0.00010 0.00011 0.00011 0.00009 0.00009 0.00009 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 2.59381 4.98574 2.88690 2.07406 2.07227 2.95640 2.06334 2.06508 2.89345 2.06535 2.06513 2.84491 2.92706 2.93138 2.06706 2.06731 2.07216 2.06698 2.06498 2.07190 2.56874 2.56920 2.56305 1.91735 1.89623 1.98955 1.86507 1.92933 1.86109 1.87898 1.92672 1.95938 1.87167 1.92116 1.90387 1.94172 1.93307 1.98932 1.87310 1.86152 1.85905 1.93817 1.93289 1.93403 1.86650 1.90983 1.88030 1.91066 1.91438 1.97807 1.88018 1.88805 1.88986 1.90505 1.92768 1.97804 1.87354 1.88589 1.89037 1.95348 1.96668 1.97157 1.85243 1.85547 1.85547 3.17616 3.09552 3.00348 0.96575 -1.16259 -1.24514 3.00032 0.87198 0.82728 -1.21045 2.94440 -0.97175 -3.08240 1.16876 -3.14154 1.03099 -1.00104 1.12057 -0.99008 -3.02211 1.09105 -0.99071 -3.08661 -3.09938 1.10204 -0.99386 -1.05025 -3.13201 1.05527 3.14001 1.05374 -1.04954 -0.99340 -3.07967 1.10024 1.00298 -1.08329 3.09662 1.03712 -1.02239 -3.13672 -3.13206 1.09161 -1.02272 -1.08054 -3.14005 1.02880 -1.07059 0.98533 3.11000 3.06963 -1.15764 0.96703 1.04636 3.10228 -1.05624 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.001157 0.000168 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.851436e-10 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 1 1 2 2 2 2 3 3 3 8 8 8 11 11 12 12 12 13 13 13 20 20 20 11 21 3 4 5 11 6 7 8 9 10 20 12 13 15 17 19 14 16 18 22 23 24 1.3726 2.6383 1.5277 1.0975 1.0966 1.5645 1.0919 1.0928 1.5311 1.0929 1.0928 1.5055 1.5489 1.5512 1.0938 1.094 1.0965 1.0938 1.0927 1.0964 1.3593 1.3596 1.3563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 2 2 2 6 6 7 3 3 3 9 9 10 1 1 1 2 2 12 11 11 11 15 15 17 11 11 11 14 14 16 8 8 8 22 22 23 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 20 20 20 20 20 20 4 5 11 5 11 11 6 7 8 7 8 8 9 10 20 10 20 20 2 12 13 12 13 13 15 17 19 17 19 19 14 16 18 16 18 18 22 23 24 23 24 24 109.8564 108.6467 113.9923 106.8608 110.5422 106.6327 107.657 110.3927 112.2642 107.2397 110.0742 109.0836 111.2521 110.7563 113.9796 107.3211 106.657 106.5158 111.0486 110.746 110.8112 106.9428 109.4249 107.7337 109.4729 109.6858 113.335 107.7263 108.1769 108.2808 109.1516 110.4478 113.3333 107.3459 108.0534 108.3104 111.9263 112.6828 112.9628 106.1362 106.3102 106.3102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 11 1 21 6 -1 181.9889 -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 4 4 4 5 5 5 11 11 11 3 3 3 4 4 4 5 5 5 2 2 2 6 6 6 7 7 7 3 3 3 9 9 9 10 10 10 1 1 1 2 2 2 13 13 13 1 1 1 2 2 2 12 12 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 20 20 20 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 6 7 8 6 7 8 6 7 8 1 12 13 1 12 13 1 12 13 9 10 20 9 10 20 9 10 20 22 23 24 22 23 24 22 23 24 15 17 19 15 17 19 15 17 19 14 16 18 14 16 18 14 16 172.0785 55.3249 -66.62 -71.3491 171.8974 49.9525 47.3916 -69.3619 168.6932 -55.6776 -176.6089 66.9638 -179.9973 59.0714 -57.356 64.2039 -56.7274 -173.1547 62.5075 -56.7688 -176.8552 -177.5875 63.1362 -56.9502 -60.18 -179.4563 60.4574 179.9087 60.3741 -60.1345 -56.9182 -176.4527 63.0386 57.4662 -62.0683 177.423 59.4232 -58.5782 -179.7204 -179.4534 62.5452 -58.597 -61.9097 -179.911 58.9468 -61.3409 56.4546 178.1892 175.8763 -66.3282 55.4064 59.9513 177.7468 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 2 3 8 11 12 13 20 1 22 23 24 4 5 6 7 9 10 14 15 16 17 18 19 TZVP 21 Def2SVP P 1 1.00 3.3986441258e-03 1.0000000000e+00 1 8 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 1 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 55 9 F and up 2 3.1232690 -28.88430900 0.00000000 S - F 2 2 2 4.0797500 2.4174060 3.1232690 84.54773000 16.65417300 28.88430900 0.00000000 0.00000000 0.00000000 P - F 2 2 2 5.5140800 2.1603160 3.1232690 157.04905900 26.42330700 28.88430900 0.00000000 0.00000000 0.00000000 D - F 2 2 2 1.8074100 0.8581820 3.1232690 13.17275300 3.34283300 28.88430900 0.00000000 0.00000000 0.00000000 22 9 No pseudopotential on this center. 23 9 No pseudopotential on this center. 24 9 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 24 24 24 1.00e+00 60 F 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 0 289.9749596 AuxInfo=1/0/N:12,13,3,2,8,11,20,22,23,24,1;21/E:(1,2)(8,9,10);/CRV:11-1;/rA:24nOCCHHHHCHHCCCHHHHHHCCsFFF/rB:;s2;s2;s2;s3;s3;s3;s8;s8;s1s2;s11;s11;s13;s12;s13;s12;s13;s12;s8;s1;s20;s20;s20;/rC:-1.3966,-.1879,-1.2099;-1.4419,-.8141,-3.5423;-.3253,.1254,-3.9868;-2.1211,-1.0061,-4.3815;-1.0034,-1.776,-3.2572;.2391,.4263,-3.1001;-.7495,1.0391,-4.4137;.6281,-.5014,-5.0013;.0854,-.8061,-5.9006;1.0787,-1.4042,-4.5809;-2.2478,-.3102,-2.3137;-3.3155,-1.3626,-1.9717;-2.9524,1.0213,-2.6402;-3.5483,1.3386,-1.7826;-3.8851,-1.0354,-1.0986;-2.2225,1.8092,-2.8376;-2.8334,-2.3101,-1.7202;-3.6135,.9408,-3.5092;-4.0122,-1.5338,-2.7985;1.7455,.4845,-5.3913;.253,.5804,.7848;2.6232,-.0297,-6.2789;2.4336,.8596,-4.2921;1.2171,1.6057,-5.9262;/R:/0/N:12,13,3,2,8,11,20,21,22,23,24,1/E:(1,2)(9,10,11) 0.000000 2.415412 0.000000 2.992849 1.525390 0.000000 3.354639 1.096605 2.158898 0.000000 2.620720 1.094928 2.146498 1.762395 0.000000 2.574088 2.135308 1.093275 3.043695 2.533499 0.000000 3.491260 2.161670 1.094098 2.462706 3.053968 1.754533 0.000000 4.309613 2.551715 1.526789 2.863010 2.707111 2.150896 2.148517 0.000000 4.957964 2.809669 2.167731 2.686295 3.018889 3.063491 2.512520 1.093641 0.000000 4.355479 2.789297 2.159612 3.230606 2.495096 2.499658 3.056163 1.093148 1.756689 0.000000 1.399275 1.553305 2.585512 2.185427 2.141781 2.710269 2.911249 3.940874 4.307604 4.171624 0.000000 2.375330 2.505549 3.900681 2.713034 2.677469 4.136191 4.279604 5.046924 5.226017 5.110556 1.537616 0.000000 2.434909 2.542471 3.085058 2.798881 3.464745 3.278919 2.828113 4.551197 4.816433 5.089139 1.541470 2.502340 0.000000 2.699690 3.488240 4.088805 3.780112 4.283937 4.112538 3.853032 5.584657 5.895940 6.063260 2.166144 2.717807 1.091487 0.000000 2.631228 3.462671 4.728777 3.726953 3.675910 4.811647 5.012520 5.990450 6.235123 6.074684 2.164081 1.092676 2.734370 2.493450 0.000000 2.705557 2.826173 2.784794 3.212419 3.809954 2.835631 2.290592 4.259833 4.642002 4.925735 2.183313 3.464690 1.091949 1.758486 3.725583 0.000000 2.613120 2.737627 4.166491 3.048041 2.448781 4.339626 4.776470 5.100909 5.315749 4.930379 2.166746 1.092478 3.458216 3.718646 1.765608 4.311637 0.000000 3.387583 2.792249 3.421250 2.603589 3.775875 3.908244 3.004965 4.721978 4.738376 5.353892 2.204420 2.785392 1.094839 1.773080 3.128978 1.771950 3.791832 0.000000 3.343120 2.770852 4.213990 2.521989 3.053112 4.691073 4.457952 5.239272 5.190587 5.395383 2.201194 1.094680 2.770765 3.081952 1.776051 3.792100 1.776216 2.605406 0.000000 5.273483 3.906968 2.527832 4.265199 4.149799 2.742662 2.736509 1.540327 2.163531 2.160715 5.103886 6.381088 5.470565 6.463534 7.241648 4.901163 6.500255 5.698154 6.629221 0.000000 2.700000 4.851831 4.827963 5.902843 4.844448 3.887990 5.314096 5.898288 6.829680 5.780201 4.080154 4.909900 4.711624 4.649312 4.825127 4.556254 4.914814 5.789449 5.958307 6.354617 0.000000 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AuxInfo=1/0/N:12,13,3,2,8,11,20,22,23,24,1;21/E:(1,2)(8,9,10);/CRV:11-1;/rA:24nOCCHHHHCHHCCCHHHHHHCCsFFF/rB:;s2;s2;s2;s3;s3;s3;s8;s8;s1s2;s11;s11;s13;s12;s13;s12;s13;s12;s8;s1;s20;s20;s20;/rC:-1.3956,-.0447,-1.2246;-1.4381,-.763,-3.539;-.3165,.1808,-3.9692;-2.1177,-.943,-4.3819;-.9985,-1.7316,-3.2724;.2524,.4477,-3.0763;-.7323,1.1055,-4.3767;.6083,-.4543,-5.0113;.0662,-.6905,-5.9304;1.0326,-1.3882,-4.6346;-2.2359,-.2732,-2.2855;-3.2632,-1.3808,-1.9432;-3.0282,1.0104,-2.6475;-3.6411,1.3071,-1.7915;-3.853,-1.0751,-1.0742;-2.343,1.835,-2.859;-2.7368,-2.3032,-1.6807;-3.6906,.8826,-3.5117;-3.9544,-1.6013,-2.7653;1.7717,.4152,-5.4076;.1163,.4881,.8709;2.5651,-.1888,-6.3314;2.5794,.7208,-4.3576;1.3879,1.5977,-5.9499;/R:/0/N:12,13,3,2,8,11,20,21,22,23,24,1/E:(1,2)(9,10,11) 0.000000 2.423641 0.000000 2.957659 1.527686 0.000000 3.361027 1.097544 2.162744 0.000000 2.682669 1.096599 2.146536 1.762190 0.000000 2.527239 2.130236 1.091873 3.042373 2.520416 0.000000 3.420366 2.165982 1.092796 2.473032 3.056080 1.758875 0.000000 4.303673 2.539828 1.531150 2.840065 2.690108 2.164317 2.152380 0.000000 4.969749 2.826195 2.179925 2.689128 3.046707 3.078352 2.505444 1.092933 0.000000 4.396450 2.774133 2.173630 3.191619 2.469523 2.531342 3.065996 1.092819 1.760668 0.000000 1.372588 1.564463 2.593259 2.203900 2.152253 2.708683 2.921484 3.943596 4.331214 4.176687 0.000000 2.406115 2.501816 3.902060 2.729656 2.649312 4.121500 4.302277 5.025911 5.240210 5.069256 1.548931 0.000000 2.408990 2.543228 3.128645 2.766397 3.468261 3.356022 2.875861 4.577843 4.821445 5.117825 1.551219 2.503834 0.000000 2.681658 3.491729 4.130850 3.754179 4.290737 4.189129 3.896837 5.614856 5.904709 6.098495 2.171626 2.718606 1.093799 0.000000 2.668957 3.464715 4.739728 3.737579 3.662185 4.814749 5.039940 5.982392 6.252323 6.053389 2.173773 1.093840 2.739516 2.496895 0.000000 2.664983 2.833841 2.841778 3.176011 3.833940 2.950953 2.330262 4.310809 4.649321 4.993672 2.187401 3.467945 1.092739 1.761581 3.732848 0.000000 2.666005 2.740819 4.155134 3.087043 2.425328 4.295410 4.786057 5.069600 5.340253 4.875548 2.176601 1.093975 3.464044 3.723505 1.766903 4.320643 0.000000 3.370194 2.789740 3.476592 2.562103 3.760223 3.990801 3.090265 4.745179 4.736991 5.359740 2.226128 2.786825 1.096401 1.772509 3.130630 1.774531 3.796350 0.000000 3.368148 2.762756 4.226022 2.533764 3.001930 4.689608 4.506172 5.213240 5.197393 5.330057 2.224215 1.096539 2.773598 3.083103 1.774040 3.796483 1.775313 2.607060 0.000000 5.266887 3.896483 2.546459 4.245444 4.103785 2.782848 2.794477 1.505461 2.098614 2.096677 5.126606 6.370034 5.568772 6.570380 7.255085 5.044009 6.450241 5.800832 6.620828 0.000000 2.638343 4.840336 4.869113 5.884759 4.830856 3.949754 5.351569 5.977460 6.902890 5.888203 4.009461 4.778342 4.747564 4.677287 4.688511 4.666310 4.737299 5.818562 5.844522 6.493503 0.000000 6.464275 4.914609 3.744397 5.128191 4.943336 4.043456 4.045872 2.375392 2.580096 2.581948 6.279048 7.392324 6.804021 7.833641 8.343631 6.343771 7.362754 6.945025 7.564130 1.359324 7.637303 0.000000 5.118802 4.360351 2.971348 4.983146 4.471374 2.670458 3.334045 2.386082 3.283521 2.630119 5.335670 6.661999 5.869728 6.754529 7.441928 5.264769 6.676284 6.328931 7.114656 1.359556 5.784364 2.173338 0.000000 5.724770 4.401319 2.972500 4.604669 4.893596 3.296846 2.685559 2.387293 2.642491 3.282043 5.482687 6.823310 5.545518 6.532047 7.640894 4.850763 7.103232 5.678704 6.993923 1.356303 7.026458 2.173213 2.173399 0.000000 0.6414257 0.2065631 0.1671278 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-11. Defaulting to unpruned grid for atomic number 55. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 318 318 318 318 318 MxSgAt= 24 MxSgA2= 24. 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-11. Defaulting to unpruned grid for atomic number 55. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 318 318 318 318 318 MxSgAt= 24 MxSgA2= 24. 1 1.72147583e+00 5.74948932e-01 3.70966206e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 6 6 1 1 1 1 6 1 1 6 6 6 1 1 1 1 1 1 6 55 9 9 9 -0.002246342 0.007753953 -0.006300591 -0.001422733 -0.000774201 -0.002961629 -0.001207917 0.003980836 0.002777076 0.000133731 -0.000470880 -0.001858551 -0.000351709 -0.000568369 0.000303444 -0.001607928 -0.000986472 0.000340095 -0.000070842 -0.001110218 -0.000078025 0.005252781 0.003827716 -0.003211802 0.003137831 0.002401133 -0.001806832 0.003603609 0.001798839 -0.001202631 0.013219378 -0.004271234 0.019682175 -0.002952241 -0.000581342 -0.004501395 0.000975930 0.000267691 -0.000544360 -0.001027611 -0.000085327 0.000836163 -0.000180064 0.000168366 -0.000036342 0.000321033 0.000229905 -0.000014365 0.000217601 -0.000207840 -0.000243799 -0.001069850 0.000844977 -0.000687322 -0.002601460 -0.001661673 -0.000466748 -0.026436734 -0.019536494 0.009137935 -0.003019210 -0.001695611 -0.003305074 0.002020754 0.002648834 -0.000199775 0.009976141 0.003429076 -0.000053392 0.005335851 0.004598335 -0.005604255 0.026436734 0.005596628 (Enter /aplic/Gaussian/g16b01_iqtc04/g16/l716.exe) Closed 1 1 1 -669.202590270812 -669.202591169360 -0.000000898547 -669.202591176889 -0.000000007529 -669.202591177201 -0.000000000312 -669.202591178120 -0.000000000919 -669.202591178136 -0.000000000016 -669.202591178 6 6.518259140884e+02 -3.074104161842e+03 1.001346919539e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1073531301 LenY= 1073427819 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 /aplic/Gaussian/g16b01_iqtc04/g16/l716.exe) PT17850.800S Thu Jun 20 11:02:22 2024 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 O C C H H H H C H H C C C H H H H H H C Cs F F F -0.695785 -0.194955 -0.290210 0.084031 0.082364 0.113865 0.131920 -0.282242 0.146277 0.148744 0.249238 -0.380108 -0.430951 0.105290 0.102390 0.110936 0.098783 0.087284 0.075866 0.454647 0.809907 -0.170277 -0.180991 -0.176023 -0.00000 -10.18155 -10.16978 -10.15130 -10.13167 -10.11898 -10.11864 -1.30561 -1.21848 -1.21780 -1.02847 -0.88531 -0.80423 -0.73235 -0.69836 -0.65584 -0.64878 -0.59871 -0.58904 -0.57632 -0.53345 -0.51057 -0.50705 -0.50698 -0.47427 -0.47215 -0.46633 -0.45617 -0.43148 -0.42368 -0.41420 -0.40751 -0.39971 -0.39606 -0.37998 -0.37110 -0.36265 -0.35030 -0.32914 -0.32207 -0.29685 -0.29609 -0.29080 -0.16866 -0.16719 -0.02784 -0.00137 -0.00030 -0.00007 0.01830 0.01906 0.01925 0.03109 0.04296 0.04395 0.05203 0.05471 0.06556 0.08038 0.09009 0.10283 0.10925 0.11536 0.12738 0.13224 0.13613 0.14234 0.15180 0.15445 0.15899 0.16698 0.17322 0.17504 0.18328 0.18624 0.19055 0.19212 0.19790 0.20031 0.20478 0.21271 0.22600 0.23277 0.23818 0.25370 0.26480 0.27082 0.28045 0.28948 0.29379 0.29866 0.30284 0.31251 0.31748 0.33314 0.34645 0.36015 0.37314 0.38304 0.40149 0.40830 0.41351 0.42676 0.43491 0.43806 0.44738 0.45985 0.47006 0.48005 0.48288 0.48557 0.49115 0.49545 0.50086 0.51008 0.51506 0.51933 0.53293 0.53557 0.54388 0.54953 0.56362 0.56930 0.58067 0.59553 0.60264 0.63516 0.65386 0.68326 0.69232 0.70091 0.71089 0.72046 0.74714 0.77943 0.79001 0.80484 0.82958 0.84118 0.88718 0.91990 0.97701 1.01065 1.01607 1.07393 1.16451 1.17720 1.21218 1.24029 1.25527 1.30077 1.31270 1.32004 1.32236 1.32901 1.33889 1.34003 1.35105 1.37590 1.38791 1.39177 1.40679 1.42009 1.43403 1.44239 1.47266 1.48362 1.49439 1.51274 1.51698 1.52665 1.54975 1.56959 1.58412 1.58746 1.60479 1.62476 1.64160 1.65095 1.66722 1.68622 1.70156 1.73614 1.74761 1.75800 1.76553 1.78857 1.80622 1.83967 1.84134 1.84583 1.85320 1.85817 1.87435 1.88866 1.91158 1.91399 1.99346 1.99631 1.99987 2.04728 2.09979 2.13821 2.14654 2.16667 2.18399 2.19411 2.20377 2.21705 2.23046 2.25265 2.25806 2.30884 2.33071 2.35821 2.37910 2.39762 2.41263 2.44452 2.45969 2.50827 2.52170 2.53687 2.54662 2.57753 2.60579 2.61519 2.64450 2.65386 2.66804 2.67623 2.69536 2.71741 2.72370 2.74026 2.74284 2.75732 2.82195 2.82382 2.84620 2.85937 2.88572 2.92348 2.94229 2.96093 3.00822 3.03124 3.03608 3.03969 3.04647 3.05610 3.06732 3.08221 3.14643 3.15928 3.17359 3.17630 3.18292 3.20090 3.21202 3.23560 3.25521 3.25910 3.27172 3.28514 3.28958 3.31327 3.34798 3.35396 3.36855 3.37861 3.38998 3.39782 3.41855 3.43468 3.43795 3.44520 3.47938 3.49761 3.53034 3.55525 3.56808 3.64760 3.65204 3.67365 3.94430 3.97249 4.03544 4.25462 4.28783 4.58805 4.60738 19.63376 21.78688 22.06472 22.10900 22.11923 22.14668 22.16748 22.20673 43.82448 56.83002 56.91939 57.01732 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 O C C H H H H C H H C C C H H H H H H C Cs F F F -0.683419 -0.219231 -0.266655 0.088042 0.083948 0.114725 0.127632 -0.275283 0.147943 0.148314 0.256685 -0.392939 -0.425161 0.102232 0.102841 0.109065 0.096597 0.084345 0.083310 0.452561 0.811189 -0.180221 -0.186352 -0.180169 -0.00000 1.34783038e+00 2.59889692e-01 3.94252072e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4258 0.6606 10.0209 10.6109 -104.7313 -89.1079 -107.3571 -2.7931 6.6465 9.0620 -4.3325 11.2909 -6.9584 -2.7931 6.6465 9.0620 116.3592 -28.8773 855.0563 41.6334 -9.9580 296.9483 -36.8479 -49.1598 255.0382 9.6208 -2171.1044 -472.9661 -7834.1942 -149.1262 202.4573 -143.3844 97.4338 641.3288 303.1944 -446.1402 -1752.7717 -1306.8082 41.8566 45.8220 -88.6833 0 -669.2025912 7.557E-9 2.615E-6 -3.2211336,8.3944967,-5.1733631,-2.0765736,4.9415073,6.7373518 C01 [X(C7H12Cs1F3O1)] 1.3478304 0.2598897 3.9425207 0.000000983 0.000001687 0.000000157 -0.000000080 0.000000702 0.000001760 -0.000001497 -0.000002595 -0.000000458 0.000000092 -0.000002374 0.000001285 0.000000421 0.000000499 0.000003715 0.000000613 0.000001660 -0.000002828 -0.000000881 -0.000001357 -0.000001644 -0.000001005 -0.000002551 -0.000000918 -0.000001594 -0.000004624 0.000000054 -0.000000570 -0.000002113 0.000000814 0.000004112 0.000004609 0.000001821 -0.000001102 0.000001143 0.000003390 -0.000001007 0.000000464 -0.000000861 0.000001127 0.000002538 -0.000001085 0.000002127 0.000004174 0.000003686 0.000000049 0.000000558 -0.000002579 0.000001612 0.000002749 0.000004986 -0.000000443 -0.000000901 -0.000000294 0.000000673 0.000000399 0.000004694 0.000000881 -0.000003801 -0.000004321 0.000002741 0.000008974 -0.000002378 -0.000004059 -0.000004051 -0.000000478 0.000000004 -0.000001846 -0.000002509 -0.000003198 -0.000003942 -0.000006007 289.9749596 AuxInfo=1/0/N:12,13,3,2,8,11,20,22,23,24,1;21/E:(1,2)(8,9,10);/CRV:11-1;/rA:24nOCCHHHHCHHCCCHHHHHHCCsFFF/rB:;s2;s2;s2;s3;s3;s3;s8;s8;s1s2;s11;s11;s13;s12;s13;s12;s13;s12;s8;s1;s20;s20;s20;/rC:-1.3956,-.0447,-1.2246;-1.4381,-.763,-3.539;-.3165,.1808,-3.9692;-2.1177,-.943,-4.3819;-.9985,-1.7316,-3.2724;.2524,.4477,-3.0763;-.7323,1.1055,-4.3767;.6083,-.4543,-5.0113;.0662,-.6905,-5.9304;1.0326,-1.3882,-4.6346;-2.2359,-.2732,-2.2855;-3.2632,-1.3808,-1.9432;-3.0282,1.0104,-2.6475;-3.6411,1.3071,-1.7915;-3.853,-1.0751,-1.0742;-2.343,1.835,-2.859;-2.7368,-2.3032,-1.6807;-3.6906,.8826,-3.5117;-3.9544,-1.6013,-2.7653;1.7717,.4152,-5.4076;.1163,.4881,.8709;2.5651,-.1888,-6.3314;2.5794,.7208,-4.3576;1.3879,1.5977,-5.9499;/R:/0/N:12,13,3,2,8,11,20,21,22,23,24,1/E:(1,2)(9,10,11) Gaussian 16 GINC-G9NODEN5 G1JESUS Title EM64L-G16RevB.01 RB3LYP Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/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 0 289.9749596 AuxInfo=1/0/N:12,13,3,2,8,11,20,22,23,24,1;21/E:(1,2)(8,9,10);/CRV:11-1;/rA:24nOCCHHHHCHHCCCHHHHHHCCsFFF/rB:;s2;s2;s2;s3;s3;s3;s8;s8;s1s2;s11;s11;s13;s12;s13;s12;s13;s12;s8;s1;s20;s20;s20;/rC:-1.3956,-.0447,-1.2246;-1.4381,-.763,-3.539;-.3165,.1808,-3.9692;-2.1177,-.943,-4.3819;-.9985,-1.7316,-3.2724;.2524,.4477,-3.0763;-.7323,1.1055,-4.3767;.6083,-.4543,-5.0113;.0662,-.6905,-5.9304;1.0326,-1.3882,-4.6346;-2.2359,-.2732,-2.2855;-3.2632,-1.3808,-1.9432;-3.0282,1.0104,-2.6475;-3.6411,1.3071,-1.7915;-3.853,-1.0751,-1.0742;-2.343,1.835,-2.859;-2.7368,-2.3032,-1.6807;-3.6906,.8826,-3.5117;-3.9544,-1.6013,-2.7653;1.7717,.4152,-5.4076;.1163,.4881,.8709;2.5651,-.1888,-6.3314;2.5794,.7208,-4.3576;1.3879,1.5977,-5.9499;/R:/0/N:12,13,3,2,8,11,20,21,22,23,24,1/E:(1,2)(9,10,11) Title 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 16 12 12 1 1 1 1 12 1 1 12 12 12 1 1 1 1 1 1 12 133 19 19 19 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 132.9054290 18.9984033 18.9984033 18.9984033 0 0 0 1 1 1 1 0 1 1 0 0 0 1 1 1 1 1 1 0 0 1 1 1 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 0.0000000 6.7500000 6.7500000 6.7500000 (Enter /aplic/Gaussian/g16b01_iqtc04/g16/l101.exe) Structure from the checkpoint file: "/scratch/3191750.1.iqtc04.q/Gau-31091.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 1 1 2 2 2 2 3 3 3 8 8 8 11 11 12 12 12 13 13 13 20 20 20 11 21 3 4 5 11 6 7 8 9 10 20 12 13 15 17 19 14 16 18 22 23 24 1.3726 2.6383 1.5277 1.0975 1.0966 1.5645 1.0919 1.0928 1.5311 1.0929 1.0928 1.5055 1.5489 1.5512 1.0938 1.094 1.0965 1.0938 1.0927 1.0964 1.3593 1.3596 1.3563 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 4 4 5 2 2 2 6 6 7 3 3 3 9 9 10 1 1 1 2 2 12 11 11 11 15 15 17 11 11 11 14 14 16 8 8 8 22 22 23 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 20 20 20 20 20 20 4 5 11 5 11 11 6 7 8 7 8 8 9 10 20 10 20 20 2 12 13 12 13 13 15 17 19 17 19 19 14 16 18 16 18 18 22 23 24 23 24 24 109.8564 108.6467 113.9923 106.8608 110.5422 106.6327 107.657 110.3927 112.2642 107.2397 110.0742 109.0836 111.2521 110.7563 113.9796 107.3211 106.657 106.5158 111.0486 110.746 110.8112 106.9428 109.4249 107.7337 109.4729 109.6858 113.335 107.7263 108.1769 108.2808 109.1516 110.4478 113.3333 107.3459 108.0534 108.3104 111.9263 112.6828 112.9628 106.1362 106.3102 106.3102 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A43 A44 11 11 1 1 21 21 6 6 -1 -2 181.9889 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.3739 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 4 4 4 5 5 5 11 11 11 3 3 3 4 4 4 5 5 5 2 2 2 6 6 6 7 7 7 3 3 3 9 9 9 10 10 10 1 1 1 2 2 2 13 13 13 1 1 1 2 2 2 12 12 12 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 20 20 20 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 6 7 8 6 7 8 6 7 8 1 12 13 1 12 13 1 12 13 9 10 20 9 10 20 9 10 20 22 23 24 22 23 24 22 23 24 15 17 19 15 17 19 15 17 19 14 16 18 14 16 18 14 16 18 172.0785 55.3249 -66.62 -71.3491 171.8974 49.9525 47.3916 -69.3619 168.6932 -55.6776 -176.6089 66.9638 -179.9973 59.0714 -57.356 64.2039 -56.7274 -173.1547 62.5075 -56.7688 -176.8552 -177.5875 63.1362 -56.9502 -60.18 -179.4563 60.4574 179.9087 60.3741 -60.1345 -56.9182 -176.4527 63.0386 57.4662 -62.0683 177.423 59.4232 -58.5782 -179.7204 -179.4534 62.5452 -58.597 -61.9097 -179.911 58.9468 -61.3409 56.4546 178.1892 175.8763 -66.3282 55.4064 59.9513 177.7468 -60.5186 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00175 0.00210 0.00225 0.00333 0.00359 0.00428 0.01578 0.02706 0.03332 0.03536 0.03757 0.03801 0.03872 0.04023 0.04345 0.04418 0.04514 0.04524 0.04629 0.04942 0.06741 0.07049 0.07115 0.07172 0.07289 0.09092 0.09869 0.09960 0.11407 0.11513 0.11803 0.12479 0.12746 0.13352 0.13655 0.14018 0.16824 0.17713 0.17886 0.19202 0.20948 0.24131 0.24224 0.24298 0.24458 0.24831 0.25850 0.27884 0.30029 0.31732 0.31863 0.32340 0.32421 0.32581 0.32671 0.32852 0.33019 0.33161 0.33451 0.33673 0.33862 0.33982 0.34155 0.38055 0.40390 0.50265 Angle between quadratic step and forces= 66.03 degrees. 1 2 0.00016794 0.00000002 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.59382 4.98575 2.88691 2.07406 2.07227 2.95641 2.06334 2.06508 2.89345 2.06534 2.06513 2.84491 2.92706 2.93138 2.06706 2.06731 2.07216 2.06698 2.06498 2.07190 2.56875 2.56919 2.56304 1.91736 1.89624 1.98954 1.86507 1.92933 1.86109 1.87897 1.92672 1.95938 1.87169 1.92116 1.90387 1.94171 1.93306 1.98932 1.87311 1.86152 1.85905 1.93816 1.93288 1.93402 1.86650 1.90983 1.88031 1.91066 1.91438 1.97807 1.88018 1.88804 1.88986 1.90506 1.92768 1.97804 1.87354 1.88589 1.89037 1.95348 1.96669 1.97157 1.85243 1.85546 1.85546 3.17631 3.09576 3.00334 0.96560 -1.16274 -1.24528 3.00018 0.87184 0.82714 -1.21059 2.94425 -0.97176 -3.08241 1.16874 -3.14155 1.03099 -1.00105 1.12057 -0.99008 -3.02212 1.09096 -0.99080 -3.08670 -3.09949 1.10193 -0.99397 -1.05034 -3.13210 1.05518 3.14000 1.05373 -1.04955 -0.99341 -3.07968 1.10023 1.00297 -1.08330 3.09662 1.03713 -1.02238 -3.13671 -3.13205 1.09162 -1.02271 -1.08053 -3.14004 1.02882 -1.07060 0.98532 3.10999 3.06962 -1.15764 0.96702 1.04635 3.10227 -1.05625 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00002 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 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00014 -0.00022 0.00017 0.00018 0.00017 0.00016 0.00017 0.00017 0.00016 0.00017 0.00016 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00008 0.00008 0.00008 0.00010 0.00010 0.00010 0.00008 0.00008 0.00008 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00002 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 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00014 -0.00022 0.00017 0.00018 0.00017 0.00016 0.00017 0.00017 0.00016 0.00017 0.00016 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00008 0.00008 0.00008 0.00010 0.00010 0.00010 0.00008 0.00008 0.00008 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 2.59381 4.98574 2.88690 2.07406 2.07227 2.95640 2.06334 2.06508 2.89345 2.06534 2.06513 2.84491 2.92707 2.93138 2.06706 2.06731 2.07216 2.06698 2.06498 2.07190 2.56874 2.56919 2.56305 1.91735 1.89624 1.98955 1.86507 1.92933 1.86109 1.87899 1.92672 1.95938 1.87167 1.92115 1.90387 1.94172 1.93306 1.98932 1.87310 1.86152 1.85905 1.93816 1.93289 1.93403 1.86650 1.90983 1.88030 1.91065 1.91438 1.97807 1.88018 1.88805 1.88986 1.90505 1.92768 1.97804 1.87354 1.88589 1.89037 1.95348 1.96668 1.97157 1.85243 1.85547 1.85547 3.17617 3.09554 3.00351 0.96578 -1.16256 -1.24512 3.00034 0.87200 0.82730 -1.21043 2.94442 -0.97175 -3.08240 1.16876 -3.14154 1.03099 -1.00103 1.12057 -0.99008 -3.02211 1.09104 -0.99072 -3.08662 -3.09939 1.10203 -0.99387 -1.05026 -3.13202 1.05526 3.14001 1.05374 -1.04953 -0.99339 -3.07967 1.10025 1.00299 -1.08328 3.09663 1.03711 -1.02240 -3.13673 -3.13207 1.09160 -1.02273 -1.08055 -3.14006 1.02879 -1.07059 0.98533 3.11000 3.06962 -1.15765 0.96703 1.04636 3.10227 -1.05624 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.001114 0.000168 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.572741e-10 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 1 1 2 2 2 2 3 3 3 8 8 8 11 11 12 12 12 13 13 13 20 20 20 11 21 3 4 5 11 6 7 8 9 10 20 12 13 15 17 19 14 16 18 22 23 24 1.3726 2.6383 1.5277 1.0975 1.0966 1.5645 1.0919 1.0928 1.5311 1.0929 1.0928 1.5055 1.5489 1.5512 1.0938 1.094 1.0965 1.0938 1.0927 1.0964 1.3593 1.3596 1.3563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 2 2 2 6 6 7 3 3 3 9 9 10 1 1 1 2 2 12 11 11 11 15 15 17 11 11 11 14 14 16 8 8 8 22 22 23 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 20 20 20 20 20 20 4 5 11 5 11 11 6 7 8 7 8 8 9 10 20 10 20 20 2 12 13 12 13 13 15 17 19 17 19 19 14 16 18 16 18 18 22 23 24 23 24 24 109.8564 108.6467 113.9923 106.8608 110.5422 106.6327 107.657 110.3927 112.2642 107.2397 110.0742 109.0836 111.2521 110.7563 113.9796 107.3211 106.657 106.5158 111.0486 110.746 110.8112 106.9428 109.4249 107.7337 109.4729 109.6858 113.335 107.7263 108.1769 108.2808 109.1516 110.4478 113.3333 107.3459 108.0534 108.3104 111.9263 112.6828 112.9628 106.1362 106.3102 106.3102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 11 1 21 6 -1 181.9889 -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 4 4 4 5 5 5 11 11 11 3 3 3 4 4 4 5 5 5 2 2 2 6 6 6 7 7 7 3 3 3 9 9 9 10 10 10 1 1 1 2 2 2 13 13 13 1 1 1 2 2 2 12 12 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 20 20 20 20 20 20 20 20 20 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 6 7 8 6 7 8 6 7 8 1 12 13 1 12 13 1 12 13 9 10 20 9 10 20 9 10 20 22 23 24 22 23 24 22 23 24 15 17 19 15 17 19 15 17 19 14 16 18 14 16 18 14 16 172.0785 55.3249 -66.62 -71.3491 171.8974 49.9525 47.3916 -69.3619 168.6932 -55.6776 -176.6089 66.9638 -179.9973 59.0714 -57.356 64.2039 -56.7274 -173.1547 62.5075 -56.7688 -176.8552 -177.5875 63.1362 -56.9502 -60.18 -179.4563 60.4574 179.9087 60.3741 -60.1345 -56.9182 -176.4527 63.0386 57.4662 -62.0683 177.423 59.4232 -58.5782 -179.7204 -179.4534 62.5452 -58.597 -61.9097 -179.911 58.9468 -61.3409 56.4546 178.1892 175.8763 -66.3282 55.4064 59.9513 177.7468 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 0.000000 2.423641 0.000000 2.957659 1.527686 0.000000 3.361027 1.097544 2.162744 0.000000 2.682669 1.096599 2.146536 1.762190 0.000000 2.527239 2.130236 1.091873 3.042373 2.520416 0.000000 3.420366 2.165982 1.092796 2.473032 3.056080 1.758875 0.000000 4.303673 2.539828 1.531150 2.840065 2.690108 2.164317 2.152380 0.000000 4.969749 2.826195 2.179925 2.689128 3.046707 3.078352 2.505444 1.092933 0.000000 4.396450 2.774133 2.173630 3.191619 2.469523 2.531342 3.065996 1.092819 1.760668 0.000000 1.372588 1.564463 2.593259 2.203900 2.152253 2.708683 2.921484 3.943596 4.331214 4.176687 0.000000 2.406115 2.501816 3.902060 2.729656 2.649312 4.121500 4.302277 5.025911 5.240210 5.069256 1.548931 0.000000 2.408990 2.543228 3.128645 2.766397 3.468261 3.356022 2.875861 4.577843 4.821445 5.117825 1.551219 2.503834 0.000000 2.681658 3.491729 4.130850 3.754179 4.290737 4.189129 3.896837 5.614856 5.904709 6.098495 2.171626 2.718606 1.093799 0.000000 2.668957 3.464715 4.739728 3.737579 3.662185 4.814749 5.039940 5.982392 6.252323 6.053389 2.173773 1.093840 2.739516 2.496895 0.000000 2.664983 2.833841 2.841778 3.176011 3.833940 2.950953 2.330262 4.310809 4.649321 4.993672 2.187401 3.467945 1.092739 1.761581 3.732848 0.000000 2.666005 2.740819 4.155134 3.087043 2.425328 4.295410 4.786057 5.069600 5.340253 4.875548 2.176601 1.093975 3.464044 3.723505 1.766903 4.320643 0.000000 3.370194 2.789740 3.476592 2.562103 3.760223 3.990801 3.090265 4.745179 4.736991 5.359740 2.226128 2.786825 1.096401 1.772509 3.130630 1.774531 3.796350 0.000000 3.368148 2.762756 4.226022 2.533764 3.001930 4.689608 4.506172 5.213240 5.197393 5.330057 2.224215 1.096539 2.773598 3.083103 1.774040 3.796483 1.775313 2.607060 0.000000 5.266887 3.896483 2.546459 4.245444 4.103785 2.782848 2.794477 1.505461 2.098614 2.096677 5.126606 6.370034 5.568772 6.570380 7.255085 5.044009 6.450241 5.800832 6.620828 0.000000 2.638343 4.840336 4.869113 5.884759 4.830856 3.949754 5.351569 5.977460 6.902890 5.888203 4.009461 4.778342 4.747564 4.677287 4.688511 4.666310 4.737299 5.818562 5.844522 6.493503 0.000000 6.464275 4.914609 3.744397 5.128191 4.943336 4.043456 4.045872 2.375392 2.580096 2.581948 6.279048 7.392324 6.804021 7.833641 8.343631 6.343771 7.362754 6.945025 7.564130 1.359324 7.637303 0.000000 5.118802 4.360351 2.971348 4.983146 4.471374 2.670458 3.334045 2.386082 3.283521 2.630119 5.335670 6.661999 5.869728 6.754529 7.441928 5.264769 6.676284 6.328931 7.114656 1.359556 5.784364 2.173338 0.000000 5.724770 4.401319 2.972500 4.604669 4.893596 3.296846 2.685559 2.387293 2.642491 3.282043 5.482687 6.823310 5.545518 6.532047 7.640894 4.850763 7.103232 5.678704 6.993923 1.356303 7.026458 2.173213 2.173399 0.000000 0.6414257 0.2065631 0.1671278 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-11. Defaulting to unpruned grid for atomic number 55. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 318 318 318 318 318 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -669.202591178148 -669.202591178 1 6.518259125143e+02 -3.074104165604e+03 1.001346924874e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1073531301 LenY= 1073427819 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= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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-07 RMS, and 1.0D-06 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 55. 7811 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 1073741824 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=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 72 IRICut= 180 DoRegI=T DoRafI=T ISym2E= 0 IDoP0=3 IntGTp=3. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. Defaulting to unpruned grid for atomic number 55. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.69D-12 1.33D-08 XBig12= 8.42D+01 1.71D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.69D-12 1.33D-08 XBig12= 5.79D+00 4.72D-01. 72 vectors produced by pass 2 Test12= 1.69D-12 1.33D-08 XBig12= 7.58D-02 6.69D-02. 72 vectors produced by pass 3 Test12= 1.69D-12 1.33D-08 XBig12= 4.57D-04 4.26D-03. 72 vectors produced by pass 4 Test12= 1.69D-12 1.33D-08 XBig12= 7.90D-07 1.43D-04. 27 vectors produced by pass 5 Test12= 1.69D-12 1.33D-08 XBig12= 8.89D-10 4.17D-06. 3 vectors produced by pass 6 Test12= 1.69D-12 1.33D-08 XBig12= 1.16D-12 1.17D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 390 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.425 2.699 124.120 0.807 2.641 144.050 157.326 -0.511 152.352 7.753 3.062 163.982 (Enter /aplic/Gaussian/g16b01_iqtc04/g16/l716.exe) PT7767.100S Thu Jun 20 11:23:59 2024 -10.18154 -10.16978 -10.15130 -10.13167 -10.11898 -10.11864 -1.30561 -1.21848 -1.21780 -1.02847 -0.88531 -0.80423 -0.73235 -0.69836 -0.65584 -0.64878 -0.59871 -0.58904 -0.57632 -0.53345 -0.51057 -0.50705 -0.50698 -0.47427 -0.47215 -0.46633 -0.45617 -0.43148 -0.42368 -0.41420 -0.40751 -0.39971 -0.39606 -0.37997 -0.37110 -0.36265 -0.35030 -0.32914 -0.32207 -0.29685 -0.29609 -0.29080 -0.16866 -0.16719 -0.02784 -0.00137 -0.00030 -0.00007 0.01830 0.01906 0.01925 0.03109 0.04296 0.04395 0.05203 0.05471 0.06556 0.08038 0.09009 0.10283 0.10925 0.11536 0.12738 0.13224 0.13613 0.14234 0.15180 0.15445 0.15899 0.16698 0.17322 0.17504 0.18328 0.18624 0.19055 0.19212 0.19790 0.20031 0.20478 0.21271 0.22600 0.23277 0.23818 0.25370 0.26480 0.27082 0.28045 0.28948 0.29379 0.29866 0.30284 0.31251 0.31748 0.33314 0.34645 0.36015 0.37314 0.38304 0.40149 0.40830 0.41351 0.42676 0.43491 0.43806 0.44738 0.45985 0.47006 0.48005 0.48288 0.48557 0.49115 0.49545 0.50086 0.51008 0.51506 0.51933 0.53293 0.53557 0.54388 0.54953 0.56362 0.56930 0.58067 0.59553 0.60264 0.63516 0.65386 0.68326 0.69232 0.70091 0.71089 0.72046 0.74714 0.77943 0.79001 0.80484 0.82958 0.84118 0.88718 0.91990 0.97701 1.01065 1.01607 1.07393 1.16451 1.17720 1.21218 1.24029 1.25527 1.30077 1.31270 1.32004 1.32236 1.32901 1.33889 1.34003 1.35105 1.37590 1.38791 1.39177 1.40679 1.42009 1.43403 1.44239 1.47266 1.48362 1.49439 1.51274 1.51698 1.52665 1.54975 1.56959 1.58412 1.58746 1.60479 1.62476 1.64160 1.65095 1.66722 1.68622 1.70156 1.73614 1.74761 1.75800 1.76553 1.78857 1.80622 1.83967 1.84134 1.84583 1.85320 1.85817 1.87435 1.88866 1.91158 1.91399 1.99346 1.99631 1.99987 2.04728 2.09979 2.13821 2.14654 2.16667 2.18399 2.19411 2.20377 2.21705 2.23046 2.25265 2.25806 2.30884 2.33071 2.35821 2.37910 2.39762 2.41263 2.44452 2.45969 2.50827 2.52170 2.53687 2.54662 2.57753 2.60579 2.61519 2.64450 2.65386 2.66804 2.67623 2.69536 2.71741 2.72370 2.74026 2.74284 2.75732 2.82195 2.82382 2.84620 2.85937 2.88572 2.92348 2.94229 2.96093 3.00822 3.03124 3.03608 3.03969 3.04647 3.05610 3.06732 3.08221 3.14643 3.15928 3.17359 3.17630 3.18292 3.20090 3.21202 3.23560 3.25521 3.25910 3.27172 3.28514 3.28958 3.31327 3.34798 3.35396 3.36855 3.37861 3.38998 3.39782 3.41855 3.43468 3.43795 3.44520 3.47938 3.49761 3.53034 3.55525 3.56808 3.64760 3.65204 3.67365 3.94430 3.97249 4.03544 4.25462 4.28783 4.58805 4.60738 19.63376 21.78688 22.06472 22.10900 22.11923 22.14668 22.16748 22.20673 43.82448 56.83002 56.91939 57.01732 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 O C C H H H H C H H C C C H H H H H H C Cs F F F -0.683419 -0.219230 -0.266656 0.088042 0.083948 0.114725 0.127632 -0.275282 0.147943 0.148314 0.256685 -0.392939 -0.425161 0.102232 0.102841 0.109065 0.096597 0.084345 0.083310 0.452562 0.811189 -0.180221 -0.186352 -0.180169 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 8 11 12 13 20 21 22 23 24 O C C C C C C C Cs F F F -0.683419 -0.047241 -0.024299 0.020974 0.256685 -0.110191 -0.129518 0.452562 0.811189 -0.180221 -0.186352 -0.180169 0.00000 1.34783160e+00 2.59887632e-01 3.94252019e+00 1.39425428e+02 2.69853606e+00 1.24120239e+02 8.06659635e-01 2.64149396e+00 1.44049521e+02 -4.2150 -0.0007 -0.0004 -0.0003 4.9307 6.4503 18.3094 22.4414 58.8254 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.1469 22.3939 58.8131 60.5269 84.6999 117.5992 133.6447 149.3264 210.4096 229.7963 242.1403 280.1012 343.6530 350.8315 364.8180 421.1734 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