Gaussian 16 GINC-G8NODEN7 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) 324.9727628 0 1 AuxInfo=1/0/N:3,8,2,16,12,13,11,23,25,22,24,20,1;19/E:(5,6)(8,9,10,11);/CRV:13-1;/rA:25nOCCHHHHCHHCCCHHCHHCsOHFFFF/rB:;s2;s2;s2;s3;s3;s3;s8;s8;s1s2;s11;s11;s12;s13;s8;s16;s16;s1;s16;s20;s13;s12;s13;s12;/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;-3.8851,-1.0354,-1.0986;-3.6135,.9408,-3.5092;1.7455,.4845,-5.3914;1.3175,1.3928,-5.8247;2.3026,.7882,-4.5014;.253,.5804,.7848;2.6752,-.0602,-6.3315;3.3274,.6061,-6.56;-3.6895,1.4138,-1.5794;-4.1746,-1.5738,-2.9914;-2.05,1.9953,-2.8842;-2.7198,-2.5335,-1.6609;/R:/0/N:3,8,2,16,12,13,11,19,23,25,22,24,20,1/E:(5,6)(9,10,11,12) g16 /aplic/Gaussian/g16b01_iqtc04/g16/l1.exe "/scratch/3191767.1.iqtc04.q/Gau-23726.inp" -scrdir="/scratch/3191767.1.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 25 16 12 12 1 1 1 1 12 1 1 12 12 12 1 1 12 1 1 133 16 1 19 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 12.0000000 1.0078250 1.0078250 132.9054290 15.9949146 1.0078250 18.9984033 18.9984033 18.9984033 18.9984033 0 0 0 1 1 1 1 0 1 1 0 0 0 1 1 0 1 1 0 0 1 1 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 -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 R24 1 1 2 2 2 2 3 3 3 8 8 8 11 11 12 12 12 13 13 13 16 16 16 20 11 19 3 4 5 11 6 7 8 9 10 16 12 13 14 23 25 15 22 24 17 18 20 21 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 1.35 1.35 1.0948 1.35 1.35 1.0936 1.093 1.43 0.96 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 14 14 23 11 11 11 15 15 22 8 8 8 17 17 18 16 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 16 16 16 16 16 16 20 4 5 11 5 11 11 6 7 8 7 8 8 9 10 16 10 16 16 2 12 13 12 13 13 14 23 25 23 25 25 15 22 24 22 24 24 17 18 20 18 20 20 21 109.7679 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 108.719 109.561 112.397 109.7816 108.5763 107.8023 108.6055 112.3712 109.5261 110.8535 108.3847 108.2501 107.2931 110.3653 109.9651 113.2246 106.9337 108.0779 108.046 109.5 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A44 A45 11 11 1 1 19 19 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 D55 D56 D57 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 8 17 18 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 16 16 16 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 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 20 20 20 6 7 8 6 7 8 6 7 8 1 12 13 1 12 13 1 12 13 9 10 16 9 10 16 9 10 16 17 18 20 17 18 20 17 18 20 14 23 25 14 23 25 14 23 25 15 22 24 15 22 24 15 22 24 21 21 21 171.0212 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 -59.2994 58.437 179.4036 62.8783 -179.3854 -58.4188 179.4177 -62.846 58.1206 60.4667 -178.73 -57.7365 179.1024 -60.0943 60.8992 -60.8174 59.9859 -179.0206 179.3916 -60.0886 58.1146 57.0248 177.5446 -64.2523 -61.7022 58.8176 177.0208 178.0 55.4234 -59.9549 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00135 0.00167 0.00261 0.00358 0.00395 0.00496 0.00680 0.01428 0.02300 0.03434 0.03507 0.03658 0.04694 0.04802 0.04845 0.04889 0.05126 0.05292 0.05666 0.05767 0.05807 0.07184 0.07453 0.07837 0.08331 0.08425 0.08892 0.10381 0.11790 0.11926 0.12238 0.12297 0.13683 0.15603 0.16169 0.16294 0.17395 0.17972 0.20549 0.21734 0.22251 0.22805 0.23334 0.23672 0.25681 0.25994 0.27733 0.28786 0.28918 0.29960 0.30568 0.32519 0.34033 0.34185 0.34341 0.34389 0.34419 0.34426 0.34456 0.34571 0.34683 0.35014 0.38302 0.41006 0.42904 0.48724 0.51789 0.55260 0.55774 -1.51965995e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.54659 5.14596 2.88983 2.07104 2.06409 2.95239 2.06653 2.06764 2.89364 2.06903 2.06815 2.86652 2.93630 2.94571 2.05777 2.63801 2.59193 2.05983 2.62769 2.61828 2.07544 2.07568 2.71069 1.82105 1.92040 1.89018 2.01064 1.86160 1.92696 1.84647 1.88631 1.92782 1.96080 1.86365 1.91792 1.90479 1.92229 1.91724 1.96650 1.86441 1.89358 1.89676 2.00265 1.89739 1.94094 1.88435 1.90016 1.82953 1.95231 1.96929 1.93884 1.87631 1.87787 1.84332 2.03468 1.93002 1.92525 1.86608 1.87225 1.82247 1.91908 1.91782 1.89903 1.87958 1.92402 1.92439 1.88898 3.15132 2.36384 3.02040 0.98745 -1.14386 -1.23415 3.01608 0.88477 0.82874 -1.20421 2.94767 -0.92050 -3.03907 1.26716 -3.10877 1.05584 -0.92111 1.16669 -0.95189 -2.92884 1.01503 -1.03390 3.13191 3.11577 1.06685 -1.05053 -1.12930 3.10496 0.98758 -1.03562 1.03028 3.13876 1.09752 -3.11976 -1.01128 3.11858 -1.09871 1.00977 0.89823 3.01650 -1.20052 3.08088 -1.08402 0.98214 -1.17864 0.93964 3.00580 3.03726 -1.11008 0.89704 0.81406 2.94991 -1.32615 -1.19863 0.93722 2.94434 3.13006 1.02430 -1.04869 -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 0.00001 -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 0.00006 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00000 0.00001 -0.00003 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00003 -0.00001 -0.00002 0.00002 -0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00022 -0.00010 -0.00004 -0.00005 -0.00004 -0.00005 -0.00006 -0.00005 -0.00005 -0.00005 -0.00005 0.00002 0.00002 0.00005 0.00002 0.00002 0.00005 0.00002 0.00002 0.00005 -0.00012 -0.00012 -0.00012 -0.00012 -0.00011 -0.00011 -0.00012 -0.00011 -0.00011 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00006 -0.00004 -0.00004 -0.00005 -0.00003 -0.00004 -0.00005 -0.00003 0.00009 0.00013 0.00009 0.00006 0.00010 0.00006 0.00007 0.00011 0.00007 -0.00017 -0.00017 -0.00017 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00003 0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00004 -0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00011 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00010 0.00007 0.00004 0.00009 0.00007 0.00004 0.00010 0.00007 0.00004 -0.00004 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00004 0.00008 0.00003 0.00005 0.00009 0.00004 0.00005 0.00008 0.00004 -0.00005 -0.00008 -0.00004 -0.00001 -0.00003 0.00000 -0.00003 -0.00005 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00003 -0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00002 0.00000 -0.00004 0.00003 -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 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00020 0.00001 -0.00005 -0.00005 -0.00005 -0.00005 -0.00006 -0.00005 -0.00005 -0.00005 -0.00005 0.00012 0.00009 0.00009 0.00011 0.00009 0.00009 0.00012 0.00009 0.00009 -0.00016 -0.00015 -0.00015 -0.00016 -0.00015 -0.00015 -0.00015 -0.00015 -0.00015 -0.00007 -0.00007 -0.00007 -0.00007 -0.00006 -0.00006 -0.00007 -0.00006 -0.00006 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00001 0.00003 0.00001 0.00004 0.00006 0.00005 0.00005 0.00006 0.00006 0.00004 0.00006 0.00005 -0.00019 -0.00019 -0.00019 2.54659 5.14600 2.88983 2.07104 2.06409 2.95237 2.06653 2.06764 2.89364 2.06903 2.06815 2.86652 2.93630 2.94572 2.05777 2.63802 2.59195 2.05984 2.62765 2.61831 2.07544 2.07568 2.71069 1.82105 1.92040 1.89018 2.01064 1.86160 1.92696 1.84647 1.88632 1.92782 1.96079 1.86365 1.91792 1.90480 1.92229 1.91724 1.96651 1.86441 1.89358 1.89676 2.00265 1.89740 1.94092 1.88436 1.90016 1.82953 1.95233 1.96929 1.93884 1.87631 1.87786 1.84330 2.03469 1.93001 1.92524 1.86609 1.87224 1.82248 1.91908 1.91782 1.89903 1.87958 1.92402 1.92438 1.88898 3.15152 2.36385 3.02035 0.98740 -1.14391 -1.23421 3.01603 0.88472 0.82869 -1.20426 2.94762 -0.92038 -3.03898 1.26725 -3.10865 1.05593 -0.92103 1.16681 -0.95180 -2.92875 1.01487 -1.03405 3.13176 3.11561 1.06669 -1.05068 -1.12946 3.10481 0.98744 -1.03569 1.03021 3.13869 1.09746 -3.11982 -1.01135 3.11851 -1.09877 1.00971 0.89821 3.01651 -1.20053 3.08090 -1.08399 0.98215 -1.17863 0.93967 3.00581 3.03730 -1.11003 0.89709 0.81411 2.94997 -1.32610 -1.19858 0.93728 2.94439 3.12987 1.02410 -1.04888 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.000559 0.000109 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.469085e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 2 2 3 3 3 8 8 8 11 11 12 12 12 13 13 13 16 16 16 20 11 19 3 4 5 11 6 7 8 9 10 16 12 13 14 23 25 15 22 24 17 18 20 21 1.3476 2.7231 1.5292 1.0959 1.0923 1.5623 1.0936 1.0941 1.5312 1.0949 1.0944 1.5169 1.5538 1.5588 1.0889 1.396 1.3716 1.09 1.3905 1.3855 1.0983 1.0984 1.4344 0.9637 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 14 14 23 11 11 11 15 15 22 8 8 8 17 17 18 16 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 16 16 16 16 16 16 20 4 5 11 5 11 11 6 7 8 7 8 8 9 10 16 10 16 16 2 12 13 12 13 13 14 23 25 23 25 25 15 22 24 22 24 24 17 18 20 18 20 20 21 110.0309 108.2992 115.2011 106.6618 110.4065 105.795 108.0777 110.4561 112.3457 106.7796 109.8887 109.1364 110.139 109.8497 112.6722 106.8229 108.494 108.6764 114.7432 108.7126 111.2077 107.9651 108.8712 104.8245 111.8594 112.8318 111.0872 107.5047 107.5942 105.6145 116.5787 110.582 110.3086 106.9186 107.2718 104.4201 109.955 109.8827 108.8067 107.6923 110.2385 110.2592 108.2307 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A44 11 1 19 6 -1 180.5573 -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 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 8 17 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 16 16 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 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 20 20 6 7 8 6 7 8 6 7 8 1 12 13 1 12 13 1 12 13 9 10 16 9 10 16 9 10 16 17 18 20 17 18 20 17 18 20 14 23 25 14 23 25 14 23 25 15 22 24 15 22 24 15 22 24 21 21 173.0563 56.5768 -65.5382 -70.7117 172.8088 50.6938 47.4835 -68.9961 168.889 -52.7405 -174.1259 72.6029 -178.1192 60.4954 -52.7759 66.8463 -54.5391 -167.8103 58.1567 -59.2382 179.4453 178.5206 61.1257 -60.1908 -64.7043 177.9009 56.5843 -59.3367 59.0304 179.8374 62.8835 -178.7493 -57.9423 178.6815 -62.9514 57.8556 51.4645 172.8328 -68.7847 176.5217 -62.1101 56.2724 -67.531 53.8373 172.2198 174.0221 -63.603 51.3967 46.6424 169.0173 -75.9831 -68.6762 53.6987 168.6984 179.3392 58.6878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 1 20 22 23 24 25 4 5 6 7 9 10 14 15 17 18 21 TZVP 19 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 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 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 20 8 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 9 No pseudopotential on this center. 23 9 No pseudopotential on this center. 24 9 No pseudopotential on this center. 25 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 25 25 25 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 0 324.9727628 AuxInfo=1/0/N:3,8,2,16,12,13,11,23,25,22,24,20,1;19/E:(5,6)(8,9,10,11);/CRV:13-1;/rA:25nOCCHHHHCHHCCCHHCHHCsOHFFFF/rB:;s2;s2;s2;s3;s3;s3;s8;s8;s1s2;s11;s11;s12;s13;s8;s16;s16;s1;s16;s20;s13;s12;s13;s12;/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;-3.8851,-1.0354,-1.0986;-3.6135,.9408,-3.5092;1.7455,.4845,-5.3913;1.3175,1.3928,-5.8247;2.3026,.7882,-4.5014;.253,.5804,.7848;2.6752,-.0602,-6.3315;3.3274,.6062,-6.56;-3.6895,1.4138,-1.5794;-4.1747,-1.5738,-2.9914;-2.05,1.9953,-2.8842;-2.7198,-2.5335,-1.6609;/R:/0/N:3,8,2,16,12,13,11,19,23,25,22,24,20,1/E:(5,6)(9,10,11,12) 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 2.631228 3.462671 4.728777 3.726953 3.675910 4.811647 5.012520 5.990450 6.235123 6.074684 2.164081 1.092676 2.734370 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 3.128978 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 7.241648 5.698154 0.000000 5.582229 4.206356 2.771798 4.434085 4.692521 3.085456 2.527541 2.177391 2.521722 3.070402 5.285661 6.625785 5.339530 7.436324 5.466234 1.093611 0.000000 5.046870 4.184271 2.758636 4.775243 4.364978 2.520403 3.063674 2.171883 3.068520 2.512215 5.167056 6.525897 5.579710 7.293309 6.000612 1.093035 1.756997 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 4.825127 5.789449 6.354617 6.743713 5.673381 0.000000 6.544226 5.029734 3.812501 5.263227 5.091907 4.075884 4.076164 2.480865 2.729321 2.723954 6.359321 7.522730 6.816537 8.448199 6.965242 1.430000 2.052181 2.051346 7.544436 0.000000 7.181274 5.819748 4.493868 6.085320 5.944678 4.641180 4.627668 3.307931 3.597208 3.607675 7.067777 8.309956 7.414372 9.194678 7.589117 1.970533 2.280182 2.306812 7.962308 0.960000 0.000000 2.821227 3.723935 4.332757 4.020844 4.494944 4.326814 4.100814 5.832523 6.152234 6.299615 2.364258 2.828756 1.350000 2.503594 1.988341 6.703202 6.564440 6.695797 4.671931 8.078586 8.642600 0.000000 3.579376 2.889429 4.323815 2.543982 3.188770 4.846985 4.536681 5.315649 5.215439 5.491154 2.401791 1.350000 2.889975 1.989041 2.628026 6.711498 6.855039 7.057893 6.205133 7.769668 8.588820 3.339839 0.000000 2.827931 2.948824 2.772530 3.354918 3.931614 2.783634 2.223728 4.229404 4.637527 4.921840 2.383318 3.702634 1.350000 3.967562 1.986683 4.793133 4.511007 4.797644 4.557140 6.199712 6.660146 2.174514 4.155022 0.000000 2.730507 2.851156 4.267642 3.176973 2.463298 4.425659 4.921686 5.147433 5.369155 4.922380 2.364699 1.350000 3.694585 1.979501 4.035596 6.554602 7.003712 6.657789 4.951205 7.552308 8.392070 4.065428 2.192701 4.738701 0.000000 0.3373119 0.2427769 0.1716204 -19.00068 -10.30182 -10.29663 -10.20534 -10.19426 -10.15195 -10.14326 -10.14045 -1.24609 -1.24205 -1.18591 -1.18377 -1.03494 -1.01089 -0.89710 -0.78056 -0.73711 -0.69680 -0.67598 -0.62479 -0.57790 -0.56872 -0.53934 -0.53720 -0.53350 -0.52826 -0.51309 -0.51279 -0.50932 -0.50613 -0.49624 -0.46951 -0.44066 -0.42791 -0.41931 -0.41247 -0.40536 -0.40235 -0.39851 -0.38500 -0.38249 -0.35907 -0.35159 -0.34695 -0.31994 -0.31802 -0.31100 -0.30271 -0.29840 -0.26588 -0.18733 -0.18332 -0.02985 -0.00403 -0.00037 0.00051 0.01530 0.01842 0.01928 0.02895 0.03920 0.04217 0.04773 0.04957 0.05582 0.07016 0.08215 0.09456 0.09653 0.10382 0.11658 0.12664 0.13384 0.14194 0.14507 0.14957 0.16190 0.16430 0.16970 0.17214 0.17791 0.18089 0.18676 0.19119 0.19592 0.19958 0.20600 0.22035 0.23430 0.24584 0.25290 0.25782 0.27224 0.28245 0.28766 0.29443 0.29848 0.30481 0.31078 0.32307 0.32663 0.33626 0.34901 0.35694 0.36306 0.37722 0.38004 0.38710 0.40448 0.41048 0.42390 0.42664 0.43585 0.44125 0.44355 0.45378 0.46054 0.46997 0.47459 0.48162 0.48585 0.49165 0.49892 0.50749 0.51143 0.52328 0.53011 0.53805 0.55790 0.57203 0.57817 0.58731 0.59303 0.59810 0.60690 0.62336 0.64602 0.65638 0.66412 0.67970 0.70050 0.71382 0.72101 0.74971 0.75610 0.79142 0.81497 0.82003 0.82735 0.84423 0.86361 0.89072 0.89521 0.91045 0.93061 1.03621 1.05092 1.11381 1.12702 1.17135 1.18429 1.20874 1.24117 1.26476 1.27621 1.30245 1.30579 1.31168 1.31978 1.32386 1.33553 1.34068 1.35631 1.37643 1.39535 1.40752 1.42137 1.44407 1.44751 1.46214 1.47027 1.48323 1.48634 1.50054 1.51007 1.51870 1.54514 1.55743 1.59069 1.59813 1.63712 1.64870 1.66123 1.67456 1.71355 1.72262 1.73219 1.73795 1.77095 1.79427 1.80429 1.80868 1.81462 1.84687 1.86546 1.86663 1.88547 1.89732 1.90549 1.92279 1.93053 1.93319 1.95740 2.00283 2.01210 2.01334 2.05706 2.07215 2.09797 2.12642 2.13521 2.15256 2.16407 2.18847 2.22125 2.23901 2.25011 2.27257 2.30225 2.30489 2.33176 2.35611 2.38802 2.43527 2.45491 2.47386 2.50861 2.53520 2.55921 2.57048 2.59536 2.60166 2.61633 2.64294 2.65981 2.66451 2.68955 2.69762 2.71316 2.72558 2.74035 2.74409 2.77253 2.80003 2.83351 2.85464 2.86892 2.90115 2.93340 2.95452 2.96317 2.97775 3.00231 3.01495 3.05090 3.05592 3.06127 3.07445 3.08189 3.10452 3.12403 3.13382 3.14300 3.14576 3.15345 3.15994 3.17806 3.21071 3.21263 3.21545 3.23229 3.25212 3.27234 3.27973 3.30127 3.31662 3.32968 3.33358 3.34486 3.36434 3.36817 3.37604 3.39489 3.40005 3.41319 3.42229 3.42994 3.43502 3.44022 3.46822 3.47465 3.48648 3.50182 3.52079 3.53929 3.58267 3.67381 3.68951 3.71833 3.75133 3.96443 3.99179 4.07537 4.10192 4.13639 4.21099 4.32621 4.44629 4.46377 4.59918 4.67945 19.61782 21.92226 21.94182 21.99590 22.06495 22.13021 22.14941 22.20699 43.50605 43.89182 56.93629 57.00243 57.07654 57.11892 7.2251 4.6896 9.2540 12.6424 -108.4962 -104.4718 -110.7881 2.8314 -6.6541 -11.4393 -0.5775 3.4469 -2.8694 2.8314 -6.6541 -11.4393 360.1677 18.4220 822.5954 132.7280 31.5967 257.9747 98.0057 83.8364 262.6436 -19.7129 -3049.9756 -847.7068 -7005.7497 -143.4084 -617.8450 -179.3803 -109.3891 -325.3136 -597.8619 -705.6172 -1514.7180 -1219.2159 -214.4326 -212.3962 117.4231 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.9727628 AuxInfo=1/0/N:3,8,2,16,12,13,11,23,25,22,24,20,1;19/E:(5,6)(8,9,10,11);/CRV:13-1;/rA:25nOCCHHHHCHHCCCHHCHHCsOHFFFF/rB:;s2;s2;s2;s3;s3;s3;s8;s8;s1s2;s11;s11;s12;s13;s8;s16;s16;s1;s16;s20;s13;s12;s13;s12;/rC:-1.3382,-.3047,-1.1678;-1.406,-.7501,-3.5795;-.2021,.1275,-3.9244;-2.1146,-.7608,-4.4155;-1.0564,-1.7771,-3.452;.4201,.2169,-3.0296;-.5284,1.139,-4.1846;.6247,-.4458,-5.0787;-.0012,-.5617,-5.9695;.9886,-1.4438,-4.8153;-2.1383,-.3821,-2.2494;-3.2273,-1.4592,-1.9879;-2.931,.9435,-2.4604;-3.7387,-1.297,-1.0403;-3.5299,1.0143,-3.3683;1.8134,.4261,-5.4359;1.4696,1.4277,-5.7269;2.4697,.5391,-4.5624;-.6745,1.6129,.6481;2.528,-.1871,-6.518;3.2747,.3783,-6.7449;-3.7885,1.1758,-1.3907;-4.2,-1.5,-2.9884;-2.0673,2.0268,-2.4518;-2.6798,-2.7163,-1.9538;/R:/0/N:3,8,2,16,12,13,11,19,23,25,22,24,20,1/E:(5,6)(9,10,11,12) 0.000000 2.453441 0.000000 3.012730 1.529231 0.000000 3.370236 1.095946 2.165125 0.000000 2.732261 1.092269 2.140210 1.755165 0.000000 2.613469 2.138288 1.093562 3.049815 2.516894 0.000000 3.441164 2.169156 1.094147 2.485704 3.052700 1.756098 0.000000 4.378149 2.542404 1.531249 2.835918 2.691529 2.163313 2.154146 0.000000 4.991046 2.778708 2.167476 2.630753 2.988040 3.070353 2.521099 1.094883 0.000000 4.473926 2.782513 2.163455 3.202458 2.480245 2.503977 3.060956 1.094417 1.757869 0.000000 1.347598 1.562340 2.610375 2.199102 2.136109 2.740980 2.941198 3.955123 4.294040 4.181933 0.000000 2.360920 2.520476 3.926695 2.760217 2.637675 4.147018 4.342807 5.041539 5.202496 5.076195 1.553823 0.000000 2.401185 2.538930 3.202413 2.719115 3.449445 3.475838 2.963723 4.629031 4.812761 5.158222 1.558800 2.466507 0.000000 2.600574 3.491085 4.780598 3.783762 3.638858 4.852269 5.111426 6.005955 6.229454 6.051349 2.204561 1.088925 2.772851 0.000000 3.374297 2.769265 3.488492 2.500170 3.730542 4.043910 3.113067 4.724151 4.658466 5.343456 2.266816 2.848701 1.090017 3.287146 0.000000 5.355758 3.898018 2.536994 4.228376 4.126231 2.788468 2.749152 1.516896 2.133866 2.135869 5.140354 6.391515 5.624097 7.288067 5.759511 0.000000 5.627728 4.198063 2.781076 4.399541 4.671916 3.137390 2.540447 2.155067 2.485944 3.050910 5.327815 6.661449 5.501774 7.517605 5.543356 1.098275 0.000000 5.170672 4.201102 2.777607 4.767268 4.362483 2.579558 3.080698 2.154245 3.049132 2.487884 5.237574 6.563267 5.809366 7.370210 6.135680 1.098402 1.773675 0.000000 2.723126 4.898134 4.830852 5.774830 5.333807 4.083162 4.858089 6.222718 6.998219 6.477498 3.810289 4.785753 3.899053 4.550606 4.964241 6.679322 6.728456 6.179639 0.000000 6.602057 4.942543 3.778860 5.128707 4.977627 4.095832 4.067517 2.400308 2.615035 2.616965 6.327247 7.433953 6.895145 8.396944 6.932708 1.434433 2.086566 2.086920 8.052904 0.000000 7.269832 5.762151 4.484054 5.980643 5.852135 4.688134 4.647253 3.237009 3.495215 3.502830 7.077336 8.263236 7.562188 9.194370 7.622884 1.962429 2.322934 2.331817 8.472130 0.963659 0.000000 2.871516 3.765122 4.514450 3.962538 4.520261 4.617111 4.293683 5.975498 6.190913 6.435084 2.426389 2.759450 1.390512 2.497997 2.000956 6.950330 6.820086 7.044835 3.747710 8.248948 8.898997 0.000000 3.596259 2.952639 4.416758 2.632860 3.189635 4.928981 4.677186 5.362642 5.234232 5.501097 2.458954 1.395976 2.803523 2.012202 2.629640 6.772099 6.943728 7.149833 5.945066 7.710285 8.573831 3.143493 0.000000 2.759778 3.069289 3.042130 3.410207 4.061048 3.129951 2.481777 4.501219 4.831484 5.193210 2.418425 3.703097 1.385534 3.979154 2.001161 5.150441 4.857443 5.220317 3.423502 6.523217 7.048769 2.193807 4.156314 0.000000 2.869371 2.851522 4.255515 3.194245 2.400468 4.401198 4.946557 5.083267 5.286145 4.823343 2.414372 1.371590 3.703178 1.992471 4.079323 6.495298 6.973312 6.627210 5.434477 7.372305 8.245470 4.085889 2.204710 4.808361 0.000000 0.3953869 0.2316464 0.1698348 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= 348 348 348 348 348 MxSgAt= 25 MxSgA2= 25. 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= 348 348 348 348 348 MxSgAt= 25 MxSgA2= 25. 1 2.84256331e+00 1.84502942e+00 3.64081046e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 6 6 1 1 1 1 6 1 1 6 6 6 1 1 6 1 1 55 8 1 9 9 9 9 -0.017693627 0.004283122 -0.012706308 -0.004446336 0.000681257 -0.005739096 0.002953307 0.001982001 -0.002511705 0.001042065 -0.000745721 -0.001776472 -0.002034029 0.001869563 0.000532916 -0.000733565 0.000297645 0.000228721 0.002129671 -0.002195826 -0.000261743 0.011428079 0.003997096 -0.006344401 0.000232302 0.000321621 -0.001024290 0.001266378 -0.000785803 -0.000104226 0.036876559 -0.005142568 0.018297413 0.009263127 0.030129247 0.023158678 -0.001417055 -0.029627882 -0.012021574 -0.002003483 -0.002888623 -0.000079278 -0.001129856 0.003768100 0.000444739 -0.000536570 0.003744012 0.000996236 -0.005364767 0.001634774 0.001277512 -0.001815327 0.000354786 0.005691429 -0.002401824 -0.001064212 -0.002239559 -0.004529419 -0.015306081 -0.003006677 0.000267509 0.003629748 0.001094069 -0.014086010 0.010910270 0.015630150 -0.016710024 -0.009291370 -0.018987521 0.007263673 0.017806110 0.000310711 0.002179222 -0.018361265 -0.000859724 0.036876559 0.009970781 (Enter /aplic/Gaussian/g16b01_iqtc04/g16/l716.exe) Closed 1 1 1 -843.724161296726 -843.724161604692 -0.000000307965 -843.724161605323 -0.000000000632 -843.724161608732 -0.000000003409 -843.724161608840 -0.000000000108 -843.724161608836 0.000000000004 -843.724161609 6 8.257527134840e+02 -3.992836597750e+03 1.320595368406e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1073484928 LenY= 1073358462 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) PT27149.600S Thu Jun 20 11:28:58 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 25 O C C H H H H C H H C C C H H C H H Cs O H F F F F -0.677981 -0.308952 -0.230387 0.108456 0.123448 0.085496 0.112528 -0.147775 0.105970 0.109531 0.150702 0.213287 0.210866 0.113103 0.112011 -0.137297 0.102270 0.088498 0.840695 -0.395569 0.272750 -0.215123 -0.214648 -0.211882 -0.209997 -0.00000 -19.00579 -10.30906 -10.29958 -10.20595 -10.20538 -10.14977 -10.14724 -10.14253 -1.23847 -1.22593 -1.18188 -1.17008 -1.03497 -1.01088 -0.92127 -0.78317 -0.74062 -0.69899 -0.67774 -0.62500 -0.57639 -0.56421 -0.53737 -0.53383 -0.52513 -0.52058 -0.51317 -0.51210 -0.50783 -0.50270 -0.49270 -0.47112 -0.44248 -0.42923 -0.42071 -0.41060 -0.40446 -0.40160 -0.39792 -0.38784 -0.38018 -0.36156 -0.35508 -0.35088 -0.32801 -0.32700 -0.31769 -0.30934 -0.30679 -0.26907 -0.19418 -0.19090 -0.02901 -0.00400 -0.00100 0.00088 0.01497 0.01824 0.01908 0.02875 0.04032 0.04244 0.04611 0.04735 0.05650 0.06528 0.08296 0.08843 0.09122 0.09825 0.11182 0.12109 0.13410 0.14038 0.14209 0.14821 0.15796 0.16300 0.16573 0.16793 0.17097 0.17530 0.18082 0.18373 0.18968 0.19392 0.19841 0.22016 0.23578 0.24005 0.24733 0.25209 0.26184 0.27285 0.27732 0.29217 0.29861 0.30129 0.30511 0.32198 0.33367 0.34252 0.34637 0.35288 0.36236 0.37186 0.38297 0.38926 0.39598 0.41040 0.42259 0.42925 0.43738 0.43904 0.45134 0.46082 0.46739 0.47715 0.47782 0.48158 0.48784 0.49120 0.49909 0.51172 0.51423 0.52267 0.53517 0.54311 0.55660 0.56605 0.57517 0.58104 0.58683 0.60206 0.61318 0.62407 0.63069 0.63899 0.67290 0.68035 0.68267 0.71533 0.73060 0.74042 0.75775 0.77789 0.79828 0.81081 0.83469 0.83623 0.85673 0.87395 0.89175 0.92433 0.93248 1.02373 1.05391 1.11284 1.12991 1.16420 1.19054 1.21894 1.22733 1.26325 1.29310 1.29649 1.30250 1.31990 1.32504 1.32718 1.33392 1.35004 1.35432 1.38393 1.38880 1.40747 1.41160 1.42741 1.43967 1.44632 1.46182 1.47028 1.48999 1.50254 1.51160 1.53055 1.55589 1.56626 1.59702 1.61315 1.63674 1.64412 1.65477 1.67887 1.70623 1.71291 1.72911 1.73389 1.76520 1.78166 1.79438 1.79636 1.80858 1.83175 1.85852 1.85923 1.88002 1.88845 1.90152 1.91103 1.91945 1.93629 1.95459 1.98486 1.99628 2.01180 2.04586 2.06991 2.07634 2.09749 2.13067 2.14646 2.14910 2.18453 2.19741 2.21096 2.22572 2.25895 2.27988 2.29839 2.31421 2.36046 2.37168 2.41892 2.44408 2.47536 2.50403 2.53539 2.55991 2.57047 2.58998 2.59817 2.61130 2.63817 2.64745 2.66026 2.68108 2.69537 2.71290 2.72445 2.73512 2.74233 2.77648 2.78873 2.82577 2.84087 2.85245 2.87454 2.90696 2.96048 2.96660 2.99086 2.99994 3.00519 3.05073 3.05707 3.06255 3.07194 3.09483 3.10321 3.10945 3.13167 3.13995 3.14303 3.15125 3.16018 3.17342 3.19519 3.20539 3.21046 3.23571 3.25315 3.25796 3.27329 3.29312 3.30807 3.32784 3.33232 3.34181 3.35212 3.36099 3.37160 3.37639 3.38490 3.39760 3.40807 3.41629 3.42591 3.42995 3.44067 3.44715 3.45772 3.48360 3.51824 3.52871 3.57235 3.62321 3.65414 3.67905 3.70626 3.94714 3.98387 4.04545 4.08776 4.13536 4.26438 4.31527 4.41415 4.46414 4.53668 4.61278 19.61548 21.88513 21.92623 21.95239 22.06215 22.12140 22.17280 22.19677 43.50016 43.88869 56.90196 56.96857 57.06760 57.17652 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 O C C H H H H C H H C C C H H C H H Cs O H F F F F -0.656438 -0.295358 -0.233490 0.113234 0.129795 0.101391 0.104777 -0.151115 0.104370 0.112960 0.143556 0.229959 0.202937 0.120356 0.140859 -0.135047 0.099333 0.094097 0.845125 -0.389677 0.269443 -0.245252 -0.241761 -0.244930 -0.219122 -0.00000 1.78881589e+00 3.50139311e+00 3.39276510e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5467 8.8997 8.6235 13.2001 -108.5128 -97.1058 -112.1383 -3.4223 -13.2945 -10.2728 -2.5938 8.8132 -6.2193 -3.4223 -13.2945 -10.2728 432.2407 -7.3540 836.6543 138.1344 18.5101 257.4153 131.7458 72.7644 272.7349 -12.6556 -3132.3505 -1086.7090 -7146.0397 -116.5138 -638.9457 -149.9254 -206.1990 -351.8544 -696.9966 -745.4918 -1455.4238 -1287.1645 -237.5957 -183.5996 86.3947 0 -843.7241616 9.646E-9 5.411E-6 -1.9284351,6.5523662,-4.623931,-2.544413,-9.8841169,-7.6376037 C01 [X(C7H11Cs1F4O2)] 1.7888159 3.5013931 3.3927651 -0.000002372 0.000010295 -0.000002215 -0.000000848 0.000002421 0.000005473 0.000000385 0.000000743 0.000000139 0.000001748 -0.000005887 0.000001546 0.000003136 -0.000001030 0.000005344 -0.000001165 0.000004049 -0.000000487 -0.000002178 -0.000001546 -0.000003510 0.000001484 -0.000002784 0.000001453 0.000001761 -0.000007256 0.000002444 0.000003947 -0.000000798 0.000005792 0.000004393 -0.000005808 -0.000002588 -0.000001064 0.000012869 0.000005341 -0.000018646 -0.000002472 0.000007563 0.000000631 0.000001365 0.000002846 -0.000002314 -0.000004617 -0.000006094 -0.000000338 -0.000000610 0.000000412 -0.000001524 -0.000002950 -0.000004307 -0.000000317 0.000003175 -0.000000072 -0.000005793 0.000015363 -0.000004934 0.000001439 -0.000005077 0.000002645 0.000001327 -0.000001725 0.000000090 0.000004935 -0.000002283 -0.000016849 0.000003106 -0.000007693 0.000002618 0.000002309 0.000008979 -0.000009333 0.000005959 -0.000006720 0.000006682 324.9727628 AuxInfo=1/0/N:3,8,2,16,12,13,11,23,25,22,24,20,1;19/E:(5,6)(8,9,10,11);/CRV:13-1;/rA:25nOCCHHHHCHHCCCHHCHHCsOHFFFF/rB:;s2;s2;s2;s3;s3;s3;s8;s8;s1s2;s11;s11;s12;s13;s8;s16;s16;s1;s16;s20;s13;s12;s13;s12;/rC:-1.3382,-.3047,-1.1677;-1.406,-.7501,-3.5795;-.2021,.1275,-3.9244;-2.1146,-.7608,-4.4155;-1.0564,-1.7771,-3.452;.4201,.2169,-3.0296;-.5284,1.139,-4.1846;.6246,-.4458,-5.0787;-.0012,-.5617,-5.9695;.9886,-1.4438,-4.8153;-2.1383,-.3821,-2.2494;-3.2273,-1.4592,-1.9879;-2.931,.9435,-2.4604;-3.7387,-1.297,-1.0403;-3.5299,1.0143,-3.3683;1.8134,.4261,-5.4359;1.4696,1.4277,-5.7269;2.4697,.5391,-4.5624;-.6745,1.6129,.6481;2.528,-.1871,-6.518;3.2747,.3783,-6.7449;-3.7885,1.1758,-1.3907;-4.2,-1.5,-2.9884;-2.0673,2.0268,-2.4518;-2.6798,-2.7163,-1.9538;/R:/0/N:3,8,2,16,12,13,11,19,23,25,22,24,20,1/E:(5,6)(9,10,11,12) Gaussian 16 GINC-G8NODEN7 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 0 324.9727628 AuxInfo=1/0/N:3,8,2,16,12,13,11,23,25,22,24,20,1;19/E:(5,6)(8,9,10,11);/CRV:13-1;/rA:25nOCCHHHHCHHCCCHHCHHCsOHFFFF/rB:;s2;s2;s2;s3;s3;s3;s8;s8;s1s2;s11;s11;s12;s13;s8;s16;s16;s1;s16;s20;s13;s12;s13;s12;/rC:-1.3382,-.3047,-1.1678;-1.406,-.7501,-3.5795;-.2021,.1275,-3.9244;-2.1146,-.7608,-4.4155;-1.0564,-1.7771,-3.452;.4201,.2169,-3.0296;-.5284,1.139,-4.1846;.6247,-.4458,-5.0787;-.0012,-.5617,-5.9695;.9886,-1.4438,-4.8153;-2.1383,-.3821,-2.2494;-3.2273,-1.4592,-1.9879;-2.931,.9435,-2.4604;-3.7387,-1.297,-1.0403;-3.5299,1.0143,-3.3683;1.8134,.4261,-5.4359;1.4696,1.4277,-5.7269;2.4697,.5391,-4.5624;-.6745,1.6129,.6481;2.528,-.1871,-6.518;3.2747,.3783,-6.7449;-3.7885,1.1758,-1.3907;-4.2,-1.5,-2.9884;-2.0673,2.0268,-2.4518;-2.6798,-2.7163,-1.9538;/R:/0/N:3,8,2,16,12,13,11,19,23,25,22,24,20,1/E:(5,6)(9,10,11,12) 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 25 16 12 12 1 1 1 1 12 1 1 12 12 12 1 1 12 1 1 133 16 1 19 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 12.0000000 1.0078250 1.0078250 132.9054290 15.9949146 1.0078250 18.9984033 18.9984033 18.9984033 18.9984033 0 0 0 1 1 1 1 0 1 1 0 0 0 1 1 0 1 1 0 0 1 1 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 3.6000000 1.0000000 1.0000000 0.0000000 5.6000000 1.0000000 6.7500000 6.7500000 6.7500000 6.7500000 (Enter /aplic/Gaussian/g16b01_iqtc04/g16/l101.exe) Structure from the checkpoint file: "/scratch/3191767.1.iqtc04.q/Gau-23727.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 1 1 2 2 2 2 3 3 3 8 8 8 11 11 12 12 12 13 13 13 16 16 16 20 11 19 3 4 5 11 6 7 8 9 10 16 12 13 14 23 25 15 22 24 17 18 20 21 1.3476 2.7231 1.5292 1.0959 1.0923 1.5623 1.0936 1.0941 1.5312 1.0949 1.0944 1.5169 1.5538 1.5588 1.0889 1.396 1.3716 1.09 1.3905 1.3855 1.0983 1.0984 1.4344 0.9637 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 14 14 23 11 11 11 15 15 22 8 8 8 17 17 18 16 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 16 16 16 16 16 16 20 4 5 11 5 11 11 6 7 8 7 8 8 9 10 16 10 16 16 2 12 13 12 13 13 14 23 25 23 25 25 15 22 24 22 24 24 17 18 20 18 20 20 21 110.0309 108.2992 115.2011 106.6618 110.4065 105.795 108.0777 110.4561 112.3457 106.7796 109.8887 109.1364 110.139 109.8497 112.6722 106.8229 108.494 108.6764 114.7432 108.7126 111.2077 107.9651 108.8712 104.8245 111.8594 112.8318 111.0872 107.5047 107.5942 105.6145 116.5787 110.582 110.3086 106.9186 107.2718 104.4201 109.955 109.8827 108.8067 107.6923 110.2385 110.2592 108.2307 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A44 A45 11 11 1 1 19 19 6 6 -1 -2 180.5573 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 135.438 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 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 8 17 18 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 16 16 16 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 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 20 20 20 6 7 8 6 7 8 6 7 8 1 12 13 1 12 13 1 12 13 9 10 16 9 10 16 9 10 16 17 18 20 17 18 20 17 18 20 14 23 25 14 23 25 14 23 25 15 22 24 15 22 24 15 22 24 21 21 21 173.0563 56.5768 -65.5382 -70.7117 172.8088 50.6938 47.4835 -68.9961 168.889 -52.7405 -174.1259 72.6029 -178.1192 60.4954 -52.7759 66.8463 -54.5391 -167.8103 58.1567 -59.2382 179.4453 178.5206 61.1257 -60.1908 -64.7043 177.9009 56.5843 -59.3367 59.0304 179.8374 62.8835 -178.7493 -57.9423 178.6815 -62.9514 57.8556 51.4645 172.8328 -68.7847 176.5217 -62.1101 56.2724 -67.531 53.8373 172.2198 174.0221 -63.603 51.3967 46.6424 169.0173 -75.9831 -68.6762 53.6987 168.6984 179.3392 58.6878 -60.0855 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00133 0.00150 0.00198 0.00249 0.00327 0.00443 0.00540 0.01320 0.02236 0.03319 0.03500 0.03804 0.03850 0.03904 0.04059 0.04881 0.05013 0.05109 0.05824 0.05992 0.06323 0.06795 0.07004 0.07367 0.07443 0.07666 0.09591 0.10203 0.10258 0.10679 0.11324 0.12890 0.13684 0.14260 0.14368 0.15213 0.15644 0.16587 0.17426 0.18794 0.19469 0.20555 0.20967 0.22985 0.23675 0.24109 0.26562 0.27041 0.27614 0.27929 0.29442 0.30284 0.31226 0.31409 0.32002 0.32428 0.32488 0.32746 0.33197 0.33496 0.33652 0.33898 0.33991 0.34395 0.36447 0.40061 0.40264 0.45459 0.52017 Angle between quadratic step and forces= 78.61 degrees. 1 2 0.00009357 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.54659 5.14596 2.88983 2.07104 2.06409 2.95239 2.06653 2.06764 2.89364 2.06903 2.06815 2.86652 2.93630 2.94571 2.05777 2.63801 2.59193 2.05983 2.62769 2.61828 2.07544 2.07568 2.71069 1.82105 1.92040 1.89018 2.01064 1.86160 1.92696 1.84647 1.88631 1.92782 1.96080 1.86365 1.91792 1.90479 1.92229 1.91724 1.96650 1.86441 1.89358 1.89676 2.00265 1.89739 1.94094 1.88435 1.90016 1.82953 1.95231 1.96929 1.93884 1.87631 1.87787 1.84332 2.03468 1.93002 1.92525 1.86608 1.87225 1.82247 1.91908 1.91782 1.89903 1.87958 1.92402 1.92439 1.88898 3.15132 2.36384 3.02040 0.98745 -1.14386 -1.23415 3.01608 0.88477 0.82874 -1.20421 2.94767 -0.92050 -3.03907 1.26716 -3.10877 1.05584 -0.92111 1.16669 -0.95189 -2.92884 1.01503 -1.03390 3.13191 3.11577 1.06685 -1.05053 -1.12930 3.10496 0.98758 -1.03562 1.03028 3.13876 1.09752 -3.11976 -1.01128 3.11858 -1.09871 1.00977 0.89823 3.01650 -1.20052 3.08088 -1.08402 0.98214 -1.17864 0.93964 3.00580 3.03726 -1.11008 0.89704 0.81406 2.94991 -1.32615 -1.19863 0.93722 2.94434 3.13006 1.02430 -1.04869 -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 0.00001 -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 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00000 0.00003 0.00000 -0.00006 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00000 0.00001 -0.00002 -0.00002 0.00000 -0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00015 0.00003 -0.00002 -0.00002 -0.00003 -0.00004 -0.00004 -0.00004 -0.00002 -0.00002 -0.00003 0.00017 0.00014 0.00015 0.00017 0.00014 0.00014 0.00017 0.00015 0.00015 -0.00015 -0.00014 -0.00014 -0.00015 -0.00015 -0.00014 -0.00014 -0.00014 -0.00013 -0.00008 -0.00007 -0.00008 -0.00007 -0.00007 -0.00007 -0.00008 -0.00007 -0.00007 -0.00002 0.00001 -0.00001 0.00001 0.00004 0.00002 0.00001 0.00004 0.00002 0.00005 0.00008 0.00008 0.00005 0.00008 0.00008 0.00004 0.00007 0.00008 -0.00022 -0.00022 -0.00022 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00000 0.00003 0.00000 -0.00006 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00000 0.00001 -0.00002 -0.00002 0.00000 -0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00015 0.00003 -0.00002 -0.00002 -0.00003 -0.00004 -0.00004 -0.00004 -0.00002 -0.00002 -0.00003 0.00017 0.00014 0.00015 0.00017 0.00014 0.00014 0.00017 0.00015 0.00015 -0.00015 -0.00014 -0.00014 -0.00015 -0.00015 -0.00014 -0.00014 -0.00014 -0.00013 -0.00008 -0.00007 -0.00008 -0.00007 -0.00007 -0.00007 -0.00008 -0.00007 -0.00007 -0.00002 0.00001 -0.00001 0.00001 0.00004 0.00002 0.00001 0.00004 0.00002 0.00005 0.00008 0.00008 0.00005 0.00008 0.00008 0.00004 0.00007 0.00008 -0.00022 -0.00022 -0.00022 2.54659 5.14598 2.88983 2.07104 2.06409 2.95237 2.06653 2.06764 2.89364 2.06903 2.06815 2.86652 2.93630 2.94572 2.05777 2.63801 2.59196 2.05984 2.62762 2.61833 2.07544 2.07568 2.71069 1.82105 1.92040 1.89017 2.01064 1.86159 1.92696 1.84649 1.88631 1.92782 1.96079 1.86366 1.91793 1.90480 1.92229 1.91724 1.96651 1.86441 1.89358 1.89676 2.00266 1.89740 1.94092 1.88436 1.90016 1.82953 1.95233 1.96929 1.93884 1.87632 1.87786 1.84330 2.03469 1.93002 1.92523 1.86610 1.87223 1.82249 1.91908 1.91782 1.89903 1.87959 1.92402 1.92438 1.88898 3.15147 2.36387 3.02038 0.98743 -1.14388 -1.23419 3.01604 0.88473 0.82872 -1.20423 2.94764 -0.92033 -3.03893 1.26731 -3.10860 1.05598 -0.92097 1.16686 -0.95174 -2.92869 1.01488 -1.03404 3.13177 3.11562 1.06670 -1.05067 -1.12944 3.10482 0.98745 -1.03570 1.03020 3.13868 1.09745 -3.11983 -1.01136 3.11850 -1.09878 1.00970 0.89821 3.01651 -1.20053 3.08090 -1.08399 0.98216 -1.17863 0.93968 3.00582 3.03731 -1.11000 0.89712 0.81411 2.94999 -1.32607 -1.19859 0.93729 2.94442 3.12984 1.02407 -1.04891 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.000387 0.000094 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.803706e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 2 2 2 3 3 3 8 8 8 11 11 12 12 12 13 13 13 16 16 16 20 11 19 3 4 5 11 6 7 8 9 10 16 12 13 14 23 25 15 22 24 17 18 20 21 1.3476 2.7231 1.5292 1.0959 1.0923 1.5623 1.0936 1.0941 1.5312 1.0949 1.0944 1.5169 1.5538 1.5588 1.0889 1.396 1.3716 1.09 1.3905 1.3855 1.0983 1.0984 1.4344 0.9637 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 14 14 23 11 11 11 15 15 22 8 8 8 17 17 18 16 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 16 16 16 16 16 16 20 4 5 11 5 11 11 6 7 8 7 8 8 9 10 16 10 16 16 2 12 13 12 13 13 14 23 25 23 25 25 15 22 24 22 24 24 17 18 20 18 20 20 21 110.0309 108.2992 115.2011 106.6618 110.4065 105.795 108.0777 110.4561 112.3457 106.7796 109.8887 109.1364 110.139 109.8497 112.6722 106.8229 108.494 108.6764 114.7432 108.7126 111.2077 107.9651 108.8712 104.8245 111.8594 112.8318 111.0872 107.5047 107.5942 105.6145 116.5787 110.582 110.3086 106.9186 107.2718 104.4201 109.955 109.8827 108.8067 107.6923 110.2385 110.2592 108.2307 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A44 11 1 19 6 -1 180.5573 -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 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 8 17 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 16 16 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 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 20 20 6 7 8 6 7 8 6 7 8 1 12 13 1 12 13 1 12 13 9 10 16 9 10 16 9 10 16 17 18 20 17 18 20 17 18 20 14 23 25 14 23 25 14 23 25 15 22 24 15 22 24 15 22 24 21 21 173.0563 56.5768 -65.5382 -70.7117 172.8088 50.6938 47.4835 -68.9961 168.889 -52.7405 -174.1259 72.6029 -178.1192 60.4954 -52.7759 66.8463 -54.5391 -167.8103 58.1567 -59.2382 179.4453 178.5206 61.1257 -60.1908 -64.7043 177.9009 56.5843 -59.3367 59.0304 179.8374 62.8835 -178.7493 -57.9423 178.6815 -62.9514 57.8556 51.4645 172.8328 -68.7847 176.5217 -62.1101 56.2724 -67.531 53.8373 172.2198 174.0221 -63.603 51.3967 46.6424 169.0173 -75.9831 -68.6762 53.6987 168.6984 179.3392 58.6878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2.453441 0.000000 3.012730 1.529231 0.000000 3.370236 1.095946 2.165125 0.000000 2.732261 1.092269 2.140210 1.755165 0.000000 2.613469 2.138288 1.093562 3.049815 2.516894 0.000000 3.441164 2.169156 1.094147 2.485704 3.052700 1.756098 0.000000 4.378149 2.542404 1.531249 2.835918 2.691529 2.163313 2.154146 0.000000 4.991046 2.778708 2.167476 2.630753 2.988040 3.070353 2.521099 1.094883 0.000000 4.473926 2.782513 2.163455 3.202458 2.480245 2.503977 3.060956 1.094417 1.757869 0.000000 1.347598 1.562340 2.610375 2.199102 2.136109 2.740980 2.941198 3.955123 4.294040 4.181933 0.000000 2.360920 2.520476 3.926695 2.760217 2.637675 4.147018 4.342807 5.041539 5.202496 5.076195 1.553823 0.000000 2.401185 2.538930 3.202413 2.719115 3.449445 3.475838 2.963723 4.629031 4.812761 5.158222 1.558800 2.466507 0.000000 2.600574 3.491085 4.780598 3.783762 3.638858 4.852269 5.111426 6.005955 6.229454 6.051349 2.204561 1.088925 2.772851 0.000000 3.374297 2.769265 3.488492 2.500170 3.730542 4.043910 3.113067 4.724151 4.658466 5.343456 2.266816 2.848701 1.090017 3.287146 0.000000 5.355758 3.898018 2.536994 4.228376 4.126231 2.788468 2.749152 1.516896 2.133866 2.135869 5.140354 6.391515 5.624097 7.288067 5.759511 0.000000 5.627728 4.198063 2.781076 4.399541 4.671916 3.137390 2.540447 2.155067 2.485944 3.050910 5.327815 6.661449 5.501774 7.517605 5.543356 1.098275 0.000000 5.170672 4.201102 2.777607 4.767268 4.362483 2.579558 3.080698 2.154245 3.049132 2.487884 5.237574 6.563267 5.809366 7.370210 6.135680 1.098402 1.773675 0.000000 2.723126 4.898134 4.830852 5.774830 5.333807 4.083162 4.858089 6.222718 6.998219 6.477498 3.810289 4.785753 3.899053 4.550606 4.964241 6.679322 6.728456 6.179639 0.000000 6.602057 4.942543 3.778860 5.128707 4.977627 4.095832 4.067517 2.400308 2.615035 2.616965 6.327247 7.433953 6.895145 8.396944 6.932708 1.434433 2.086566 2.086920 8.052904 0.000000 7.269832 5.762151 4.484054 5.980643 5.852135 4.688134 4.647253 3.237009 3.495215 3.502830 7.077336 8.263236 7.562188 9.194370 7.622884 1.962429 2.322934 2.331817 8.472130 0.963659 0.000000 2.871516 3.765122 4.514450 3.962538 4.520261 4.617111 4.293683 5.975498 6.190913 6.435084 2.426389 2.759450 1.390512 2.497997 2.000956 6.950330 6.820086 7.044835 3.747710 8.248948 8.898997 0.000000 3.596259 2.952639 4.416758 2.632860 3.189635 4.928981 4.677186 5.362642 5.234232 5.501097 2.458954 1.395976 2.803523 2.012202 2.629640 6.772099 6.943728 7.149833 5.945066 7.710285 8.573831 3.143493 0.000000 2.759778 3.069289 3.042130 3.410207 4.061048 3.129951 2.481777 4.501219 4.831484 5.193210 2.418425 3.703097 1.385534 3.979154 2.001161 5.150441 4.857443 5.220317 3.423502 6.523217 7.048769 2.193807 4.156314 0.000000 2.869371 2.851522 4.255515 3.194245 2.400468 4.401198 4.946557 5.083267 5.286145 4.823343 2.414372 1.371590 3.703178 1.992471 4.079323 6.495298 6.973312 6.627210 5.434477 7.372305 8.245470 4.085889 2.204710 4.808361 0.000000 0.3953869 0.2316464 0.1698348 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= 348 348 348 348 348 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -843.724161608839 -843.724161609 1 8.257527142559e+02 -3.992836608317e+03 1.320595378201e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1073484928 LenY= 1073358462 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= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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. 8144 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= 850000000 NMat= 75 IRICut= 187 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 2.07D-12 1.28D-08 XBig12= 7.75D+01 1.39D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 2.07D-12 1.28D-08 XBig12= 7.92D+00 4.23D-01. 75 vectors produced by pass 2 Test12= 2.07D-12 1.28D-08 XBig12= 1.13D-01 5.80D-02. 75 vectors produced by pass 3 Test12= 2.07D-12 1.28D-08 XBig12= 8.65D-04 4.35D-03. 73 vectors produced by pass 4 Test12= 2.07D-12 1.28D-08 XBig12= 1.38D-06 1.31D-04. 31 vectors produced by pass 5 Test12= 2.07D-12 1.28D-08 XBig12= 1.94D-09 4.89D-06. 3 vectors produced by pass 6 Test12= 2.07D-12 1.28D-08 XBig12= 3.01D-12 1.49D-07. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 407 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.373 6.495 122.037 -5.676 8.091 139.518 155.533 2.856 151.175 3.807 5.462 161.110 (Enter /aplic/Gaussian/g16b01_iqtc04/g16/l716.exe) PT9840.900S Thu Jun 20 11:56:21 2024 -19.00579 -10.30906 -10.29958 -10.20595 -10.20538 -10.14977 -10.14724 -10.14253 -1.23847 -1.22593 -1.18188 -1.17008 -1.03497 -1.01088 -0.92127 -0.78317 -0.74062 -0.69899 -0.67774 -0.62500 -0.57639 -0.56421 -0.53737 -0.53383 -0.52513 -0.52058 -0.51317 -0.51210 -0.50783 -0.50270 -0.49270 -0.47112 -0.44248 -0.42923 -0.42071 -0.41060 -0.40446 -0.40160 -0.39792 -0.38784 -0.38018 -0.36156 -0.35508 -0.35088 -0.32801 -0.32700 -0.31769 -0.30934 -0.30679 -0.26907 -0.19418 -0.19090 -0.02901 -0.00400 -0.00100 0.00088 0.01497 0.01824 0.01908 0.02875 0.04032 0.04244 0.04611 0.04735 0.05650 0.06528 0.08296 0.08843 0.09122 0.09825 0.11182 0.12109 0.13410 0.14038 0.14209 0.14821 0.15796 0.16300 0.16573 0.16793 0.17097 0.17530 0.18082 0.18373 0.18968 0.19392 0.19841 0.22016 0.23578 0.24005 0.24733 0.25209 0.26184 0.27285 0.27732 0.29217 0.29861 0.30129 0.30511 0.32198 0.33367 0.34252 0.34637 0.35288 0.36236 0.37186 0.38297 0.38926 0.39598 0.41040 0.42259 0.42925 0.43738 0.43904 0.45134 0.46082 0.46739 0.47715 0.47782 0.48158 0.48784 0.49120 0.49909 0.51172 0.51423 0.52267 0.53517 0.54311 0.55660 0.56605 0.57517 0.58104 0.58683 0.60206 0.61318 0.62407 0.63069 0.63899 0.67290 0.68035 0.68267 0.71533 0.73060 0.74042 0.75775 0.77789 0.79828 0.81081 0.83469 0.83623 0.85673 0.87395 0.89175 0.92433 0.93248 1.02373 1.05391 1.11284 1.12991 1.16420 1.19054 1.21894 1.22733 1.26325 1.29310 1.29649 1.30250 1.31990 1.32504 1.32718 1.33392 1.35004 1.35432 1.38393 1.38880 1.40747 1.41160 1.42741 1.43967 1.44632 1.46182 1.47028 1.48999 1.50254 1.51160 1.53055 1.55589 1.56626 1.59702 1.61315 1.63674 1.64412 1.65477 1.67887 1.70623 1.71291 1.72911 1.73389 1.76520 1.78166 1.79438 1.79636 1.80858 1.83175 1.85852 1.85923 1.88002 1.88845 1.90152 1.91103 1.91945 1.93629 1.95459 1.98486 1.99628 2.01180 2.04586 2.06991 2.07634 2.09749 2.13067 2.14646 2.14910 2.18453 2.19741 2.21096 2.22572 2.25895 2.27988 2.29839 2.31421 2.36046 2.37168 2.41892 2.44408 2.47536 2.50403 2.53539 2.55991 2.57047 2.58998 2.59817 2.61130 2.63817 2.64745 2.66026 2.68108 2.69537 2.71290 2.72445 2.73512 2.74233 2.77648 2.78873 2.82577 2.84087 2.85245 2.87454 2.90696 2.96048 2.96660 2.99086 2.99994 3.00519 3.05073 3.05707 3.06255 3.07194 3.09483 3.10321 3.10945 3.13167 3.13995 3.14303 3.15125 3.16018 3.17342 3.19519 3.20539 3.21046 3.23571 3.25315 3.25796 3.27329 3.29312 3.30807 3.32784 3.33232 3.34181 3.35212 3.36099 3.37160 3.37639 3.38490 3.39760 3.40807 3.41629 3.42591 3.42995 3.44067 3.44715 3.45772 3.48360 3.51824 3.52871 3.57235 3.62321 3.65414 3.67905 3.70626 3.94714 3.98387 4.04545 4.08776 4.13536 4.26438 4.31527 4.41415 4.46414 4.53668 4.61278 19.61548 21.88513 21.92623 21.95239 22.06215 22.12140 22.17280 22.19677 43.50016 43.88869 56.90196 56.96857 57.06760 57.17652 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 O C C H H H H C H H C C C H H C H H Cs O H F F F F -0.656438 -0.295359 -0.233490 0.113234 0.129795 0.101391 0.104777 -0.151115 0.104370 0.112960 0.143556 0.229959 0.202936 0.120356 0.140860 -0.135047 0.099333 0.094097 0.845125 -0.389677 0.269443 -0.245252 -0.241761 -0.244930 -0.219122 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 8 11 12 13 16 19 20 22 23 24 25 O C C C C C C C Cs O F F F F -0.656438 -0.052330 -0.027323 0.066216 0.143556 0.350314 0.343796 0.058383 0.845125 -0.120234 -0.245252 -0.241761 -0.244930 -0.219122 -0.00000 1.78881714e+00 3.50139209e+00 3.39276639e+00 1.33373081e+02 6.49512604e+00 1.22036695e+02 -5.67607421e+00 8.09131377e+00 1.39517588e+02 -7.0417 -4.9825 -0.0008 -0.0004 -0.0003 6.6816 15.6804 31.4412 41.4627 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.2983 31.0161 41.4211 48.2287 65.3245 81.0026 85.5395 110.5648 134.3134 141.3031 161.7118 194.8073 215.0402 244.8261 264.3267 307.8129 324.6219 356.8118 389.6528 451.1386 469.6628 544.3090 560.1266 647.0780 711.8484 748.9652 792.5270 837.2444 904.2419 952.7972 978.0775 988.1653 1001.4772 1031.6660 1055.5510 1062.9334 1079.4094 1089.2850 1140.3316 1153.7765 1200.9492 1229.4571 1235.2141 1286.1519 1302.8097 1324.4421 1342.4329 1350.0731 1354.1210 1371.3060 1376.9913 1397.2052 1401.2607 1456.5647 1480.4718 1492.3764 1510.1643 1530.8905 2974.6028 3000.1294 3018.1574 3021.3126 3029.7438 3050.7205 3068.1423 3083.2126 3107.0511 3121.4389 3801.7657 11.0329 4.6355 6.2172 2.8314 9.0933 5.6776 10.6852 5.0775 2.3884 3.5625 7.9659 6.0461 6.5072 1.0852 6.8666 14.8550 8.6620 4.7701 4.8327 6.2639 4.9089 8.4767 10.0464 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