Gaussian 16 GINC-G1NODEN9 G1JESUS Title EM64L-G16RevB.01 20-Jun-2024 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 RB3LYP Gen FOpt #popt=(Maxcyc=256) freq b3lyp/gen pseudo=cards scrf=(smd,solvent=1,4-dioxane) nosymm cphf=conver=7 int=(NoXCTest,acc2e=11,grid=ultrafine) 232.97975000000002 0 1 AuxInfo=1/0/N:20,12,13,8,3,2,11,1;23/E:(2,3);/CRV:8-1;/rA:24nOCCHHHHCHHCCCHHHHHHCHHCsH/rB:;s2;s2;s2;s3;s3;s3;s8;s8;s1s2;s11;s11;s13;s12;s13;s12;s13;s12;s8;s20;s20;s1;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;1.3175,1.3928,-5.8247;2.3026,.7882,-4.5014;.253,.5804,.7848;2.4411,.0769,-6.0948;/R:/0/N:20,12,13,8,3,2,11,23,1/E:(2,3) g16 /aplic/Gaussian/g16b01_iqtc04/g16/l1.exe "/scratch/3191746.1.iqtc04.q/Gau-1883.inp" -scrdir="/scratch/3191746.1.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 1 1 133 1 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 1.0078250 1.0078250 132.9054290 1.0078250 0 0 0 1 1 1 1 0 1 1 0 0 0 1 1 1 1 1 1 0 1 1 0 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 23 3 4 5 11 6 7 8 9 10 20 12 13 15 17 19 14 16 18 21 22 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 1.0936 1.093 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 22 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 21 22 24 22 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 110.3653 109.9651 113.2246 106.9337 108.0779 108.046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 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 21 22 24 21 22 24 21 22 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 -59.2994 58.437 179.4036 62.8783 -179.3854 -58.4188 179.4177 -62.846 58.1206 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 10 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00233 0.00234 0.00268 0.00312 0.00391 0.00408 0.01572 0.01982 0.03388 0.03427 0.03480 0.04510 0.04674 0.04806 0.04857 0.05119 0.05222 0.05265 0.05332 0.05566 0.05663 0.05710 0.06670 0.07417 0.08412 0.08585 0.08664 0.12317 0.12437 0.12592 0.14989 0.15617 0.15870 0.16001 0.16004 0.16013 0.16033 0.16176 0.16280 0.16975 0.17430 0.20373 0.21811 0.23016 0.24104 0.28258 0.28502 0.29019 0.29834 0.30917 0.33967 0.34124 0.34203 0.34283 0.34375 0.34380 0.34416 0.34435 0.34454 0.34493 0.34513 0.34592 0.34737 0.34852 0.36619 0.38876 -2.28501259e-09 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 2.59695 4.96769 2.88725 2.07543 2.07326 2.95345 2.06914 2.07116 2.89350 2.07150 2.07156 2.88883 2.92849 2.93107 2.06758 2.06777 2.07226 2.06751 2.06456 2.07225 2.06748 2.06812 2.06667 1.90838 1.89516 2.01250 1.86057 1.92238 1.85814 1.88710 1.92069 1.98491 1.85747 1.91372 1.89575 1.91036 1.90549 1.98063 1.84898 1.90569 1.90806 1.94344 1.92774 1.93150 1.86800 1.91210 1.87890 1.91094 1.91415 1.97862 1.88023 1.88848 1.88874 1.90648 1.92529 1.97775 1.87462 1.88621 1.89035 1.94168 1.94152 1.94930 1.87420 1.87658 1.87702 3.19110 3.14476 3.00705 0.98494 -1.14637 -1.25250 3.00857 0.87727 0.83008 -1.19203 2.95985 -1.02733 -3.13574 1.11507 3.08619 0.97779 -1.05459 1.07558 -1.03283 -3.06520 0.99535 -1.02128 3.12889 3.11031 1.09368 -1.03934 -1.14970 3.11686 0.98384 -1.05155 1.03719 3.13464 1.08458 -3.10987 -1.01242 3.10005 -1.09441 1.00304 1.02044 -1.03917 3.13091 3.13878 1.07918 -1.03393 -1.09016 3.13342 1.02031 -1.07445 0.98224 3.10493 3.05926 -1.16724 0.95545 1.03379 3.09048 -1.07002 -0.00000 0.00000 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 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00001 -0.00001 -0.00001 -0.00000 0.00006 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00005 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00004 0.00003 0.00003 -0.00006 0.00003 0.00000 -0.00002 -0.00002 0.00000 0.00003 0.00001 -0.00002 -0.00001 0.00004 0.00001 -0.00008 0.00003 0.00000 0.00001 -0.00000 -0.00001 0.00006 -0.00001 -0.00003 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00003 0.00003 -0.00001 0.00001 -0.00007 0.00000 0.00004 0.00002 -0.00003 -0.00005 0.00004 -0.00002 0.00003 0.00003 -0.00016 0.00020 -0.00031 -0.00032 -0.00033 -0.00024 -0.00025 -0.00026 -0.00029 -0.00030 -0.00031 -0.00007 -0.00006 -0.00002 -0.00006 -0.00005 -0.00001 -0.00009 -0.00007 -0.00004 -0.00000 -0.00006 -0.00002 -0.00002 -0.00008 -0.00004 -0.00002 -0.00007 -0.00004 0.00003 -0.00006 -0.00002 0.00003 -0.00005 -0.00002 0.00006 -0.00002 0.00002 0.00003 0.00006 0.00004 0.00001 0.00004 0.00003 -0.00003 0.00000 -0.00001 0.00007 0.00008 0.00007 0.00005 0.00006 0.00005 0.00009 0.00009 0.00008 0.00003 0.00009 0.00002 0.00001 -0.00000 -0.00003 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00002 -0.00000 -0.00006 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00007 -0.00000 -0.00000 0.00002 -0.00003 -0.00002 0.00003 -0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00004 -0.00001 0.00008 -0.00003 -0.00000 -0.00001 -0.00000 0.00004 -0.00005 0.00001 -0.00001 0.00002 0.00004 0.00001 0.00002 0.00000 -0.00004 -0.00003 0.00001 -0.00002 0.00007 0.00001 -0.00004 -0.00003 0.00002 0.00005 -0.00005 0.00004 -0.00003 -0.00003 -0.00006 0.00002 -0.00003 -0.00003 -0.00001 -0.00006 -0.00006 -0.00005 -0.00002 -0.00001 -0.00000 0.00002 -0.00003 -0.00005 0.00003 -0.00003 -0.00005 0.00005 -0.00000 -0.00002 -0.00006 -0.00000 -0.00004 -0.00005 0.00001 -0.00003 -0.00005 0.00001 -0.00002 -0.00006 0.00003 -0.00000 -0.00006 0.00003 -0.00000 -0.00010 -0.00001 -0.00004 -0.00002 -0.00005 -0.00003 0.00001 -0.00002 -0.00000 0.00001 -0.00002 -0.00000 -0.00004 -0.00004 -0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00002 0.00008 0.00001 -0.00000 -0.00000 0.00003 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00003 -0.00004 0.00000 -0.00002 0.00000 -0.00002 -0.00002 0.00004 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 0.00000 -0.00000 -0.00004 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00021 0.00022 -0.00034 -0.00034 -0.00034 -0.00031 -0.00031 -0.00031 -0.00031 -0.00031 -0.00031 -0.00005 -0.00009 -0.00007 -0.00003 -0.00008 -0.00006 -0.00003 -0.00007 -0.00006 -0.00006 -0.00006 -0.00006 -0.00007 -0.00007 -0.00007 -0.00006 -0.00006 -0.00006 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00004 -0.00003 -0.00003 0.00001 0.00000 0.00001 0.00002 0.00002 0.00003 -0.00002 -0.00002 -0.00002 0.00004 0.00004 0.00003 0.00006 0.00007 0.00006 0.00008 0.00009 0.00008 2.59693 4.96777 2.88726 2.07543 2.07326 2.95348 2.06914 2.07116 2.89351 2.07149 2.07156 2.88884 2.92851 2.93106 2.06758 2.06777 2.07226 2.06751 2.06456 2.07225 2.06747 2.06812 2.06669 1.90840 1.89519 2.01247 1.86058 1.92237 1.85814 1.88707 1.92068 1.98495 1.85749 1.91371 1.89573 1.91036 1.90550 1.98063 1.84898 1.90569 1.90806 1.94344 1.92778 1.93150 1.86799 1.91206 1.87891 1.91095 1.91414 1.97863 1.88023 1.88847 1.88874 1.90648 1.92529 1.97775 1.87463 1.88621 1.89035 1.94166 1.94152 1.94929 1.87422 1.87658 1.87703 3.19089 3.14499 3.00671 0.98460 -1.14671 -1.25281 3.00827 0.87696 0.82978 -1.19234 2.95954 -1.02738 -3.13583 1.11500 3.08616 0.97771 -1.05465 1.07555 -1.03290 -3.06526 0.99528 -1.02134 3.12883 3.11024 1.09361 -1.03941 -1.14976 3.11680 0.98378 -1.05158 1.03716 3.13462 1.08455 -3.10989 -1.01244 3.10001 -1.09443 1.00302 1.02044 -1.03916 3.13092 3.13881 1.07920 -1.03390 -1.09018 3.13340 1.02029 -1.07441 0.98228 3.10496 3.05933 -1.16717 0.95551 1.03388 3.09057 -1.06994 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001407 0.000277 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.778343e-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 1 1 2 2 2 2 3 3 3 8 8 8 11 11 12 12 12 13 13 13 20 20 20 11 23 3 4 5 11 6 7 8 9 10 20 12 13 15 17 19 14 16 18 21 22 24 1.3742 2.6288 1.5279 1.0983 1.0971 1.5629 1.0949 1.096 1.5312 1.0962 1.0962 1.5287 1.5497 1.5511 1.0941 1.0942 1.0966 1.0941 1.0925 1.0966 1.0941 1.0944 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 22 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 21 22 24 22 24 24 109.3421 108.5848 115.308 106.603 110.1445 106.4634 108.1227 110.0477 113.7267 106.4254 109.6482 108.6182 109.4558 109.1768 113.4816 105.9389 109.1881 109.3237 111.3508 110.4515 110.6667 107.0282 109.5553 107.6532 109.489 109.6727 113.3666 107.7291 108.2019 108.2171 109.2331 110.3112 113.3166 107.4078 108.0716 108.3093 111.2499 111.241 111.6866 107.3839 107.5202 107.5453 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 6 -1 182.8366 -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 21 22 24 21 22 24 21 22 24 15 17 19 15 17 19 15 17 19 14 16 18 14 16 18 14 16 172.2913 56.4328 -65.6821 -71.763 172.3786 50.2636 47.5602 -68.2983 169.5868 -58.8618 -179.6646 63.889 176.8258 56.023 -60.4234 61.6262 -59.1766 -175.6231 57.0291 -58.5151 179.272 178.2074 62.6632 -59.5497 -65.8729 178.5829 56.37 -60.2492 59.4264 179.6015 62.1421 -178.1823 -58.0072 177.6195 -62.7049 57.4702 58.4667 -59.54 179.3877 179.8391 61.8325 -59.2398 -62.4617 179.5317 58.4594 -61.5612 56.2784 177.8993 175.2828 -66.8777 54.7432 59.2321 177.0716 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 6 7 9 10 14 15 16 17 18 19 21 22 24 TZVP 23 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 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 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 24 1 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 0 232.97975000000002 AuxInfo=1/0/N:20,12,13,8,3,2,11,1;23/E:(2,3);/CRV:8-1;/rA:24nOCCHHHHCHHCCCHHHHHHCHHCsH/rB:;s2;s2;s2;s3;s3;s3;s8;s8;s1s2;s11;s11;s13;s12;s13;s12;s13;s12;s8;s20;s20;s1;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;1.3175,1.3928,-5.8247;2.3026,.7882,-4.5014;.253,.5804,.7848;2.4411,.0769,-6.0948;/R:/0/N:20,12,13,8,3,2,11,23,1/E:(2,3) 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 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 6.325940 7.436324 4.650532 6.912891 5.466234 6.791728 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 6.475184 7.293309 4.928178 6.611590 6.000612 6.940291 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 4.649312 4.825127 4.556254 4.914814 5.789449 5.958307 6.354617 6.743713 5.673381 0.000000 6.217807 4.731493 3.478422 4.992226 4.832228 3.733507 3.732600 2.194848 2.523305 2.518354 6.035957 7.225664 6.474298 7.487396 8.137636 5.946408 7.256456 6.640025 7.423275 1.070000 1.751316 1.750494 7.236716 0.000000 0.9793670 0.3732408 0.2909112 -10.11834 -10.11558 -10.11109 -1.02871 -0.86763 -0.77171 -0.71608 -0.68222 -0.64504 -0.60728 -0.55641 -0.50737 -0.50727 -0.50596 -0.47214 -0.44949 -0.41522 -0.40757 -0.40012 -0.37840 -0.37254 -0.35801 -0.34820 -0.33248 -0.32410 -0.31656 -0.30447 -0.28728 -0.28056 -0.27628 -0.15830 -0.15618 -0.02764 -0.00134 0.00016 0.00082 0.01815 0.01927 0.02009 0.03169 0.04211 0.04406 0.05298 0.05581 0.06913 0.07982 0.09254 0.09798 0.10880 0.12497 0.12890 0.13691 0.13817 0.14475 0.14945 0.15562 0.15944 0.17162 0.17573 0.17710 0.18190 0.18799 0.19169 0.19303 0.19880 0.19995 0.20092 0.21172 0.22541 0.22974 0.24429 0.25509 0.26122 0.26714 0.29239 0.29451 0.30422 0.31135 0.31951 0.32879 0.33211 0.35327 0.37308 0.38631 0.38800 0.41333 0.41895 0.42165 0.42850 0.43928 0.44362 0.45178 0.47463 0.47714 0.48390 0.48461 0.48783 0.49169 0.50052 0.50293 0.50835 0.51554 0.51860 0.52235 0.53697 0.54128 0.55677 0.56828 0.57754 0.58654 0.59802 0.61756 0.63239 0.64447 0.67199 0.69666 0.70804 0.72431 0.73908 0.80483 0.81300 0.92340 1.02178 1.14933 1.18403 1.21271 1.24929 1.26471 1.27315 1.29667 1.31157 1.31863 1.32674 1.33294 1.34436 1.34949 1.35683 1.37458 1.38751 1.39680 1.40618 1.42054 1.43334 1.44216 1.47587 1.49243 1.50111 1.50836 1.51527 1.52988 1.53856 1.56392 1.57425 1.58162 1.59253 1.60638 1.62193 1.65453 1.66798 1.68527 1.71353 1.72795 1.74944 1.75889 1.76588 1.77932 1.81384 1.81589 1.81942 1.83828 1.84479 1.85110 1.85590 1.86402 1.87077 1.87496 1.89731 1.91189 1.92065 1.93062 1.95841 2.01866 2.03313 2.05539 2.11621 2.13137 2.16023 2.18903 2.20319 2.22205 2.24423 2.25601 2.26135 2.29706 2.31937 2.34392 2.36117 2.37841 2.38323 2.39861 2.43912 2.45546 2.46533 2.49079 2.51312 2.53616 2.56802 2.56950 2.58797 2.59360 2.63435 2.65007 2.65258 2.67683 2.69112 2.70237 2.70872 2.71434 2.72619 2.74013 2.74545 2.75703 2.76876 2.78384 2.82954 2.83648 2.86165 2.87720 2.89545 2.92191 2.96734 3.00731 3.07228 3.14118 3.15035 3.16198 3.20510 3.21700 3.26056 3.33253 3.33777 3.36689 3.38132 3.39508 3.41711 3.43353 3.43800 3.44802 3.45417 3.49422 3.51729 3.55043 3.57566 3.61196 4.23434 19.62242 22.04446 22.07300 22.08654 22.13384 22.15913 22.16829 22.21764 43.82791 6.4860 2.9822 8.4730 11.0794 -86.3633 -75.5107 -83.4820 -1.5610 -5.8960 0.9756 -4.5780 6.2746 -1.6967 -1.5610 -5.8960 0.9756 216.3765 2.3121 553.3057 70.1461 3.4111 194.0867 65.6945 1.5853 180.2914 3.5182 -1736.8502 -405.0158 -4682.9660 -123.1630 -377.7203 -106.8423 -84.3120 -304.4073 -82.9844 -368.3992 -1079.4242 -846.9173 -22.6253 -124.5446 -49.1538 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.97975000000002 AuxInfo=1/0/N:20,12,13,8,3,2,11,1;23/E:(2,3);/CRV:8-1;/rA:24nOCCHHHHCHHCCCHHHHHHCHHCsH/rB:;s2;s2;s2;s3;s3;s3;s8;s8;s1s2;s11;s11;s13;s12;s13;s12;s13;s12;s8;s20;s20;s1;s20;/rC:-1.4208,-.0581,-1.1804;-1.4082,-.7776,-3.4993;-.2919,.1538,-3.9691;-2.0802,-.9934,-4.3408;-.9625,-1.7346,-3.2006;.2831,.4662,-3.0913;-.7202,1.0662,-4.3998;.6461,-.4798,-5.0003;.0629,-.8202,-5.8638;1.0994,-1.3801,-4.5694;-2.23,-.2691,-2.271;-3.2921,-1.3526,-1.9556;-2.9838,1.0314,-2.6531;-3.6223,1.3363,-1.8187;-3.8911,-1.0373,-1.096;-2.274,1.8418,-2.8346;-2.7943,-2.2899,-1.6891;-3.6158,.9214,-3.5425;-3.9722,-1.5516,-2.7925;1.7501,.4627,-5.4795;1.3314,1.355,-5.9543;2.3745,.7984,-4.6458;.0284,.3074,.9821;2.4061,-.0211,-6.2087;/R:/0/N:20,12,13,8,3,2,11,23,1/E:(2,3) 0.000000 2.427992 0.000000 3.016011 1.527868 0.000000 3.361177 1.098273 2.156879 0.000000 2.664943 1.097123 2.146285 1.760249 0.000000 2.613342 2.138693 1.094940 3.045785 2.531210 0.000000 3.481253 2.164187 1.096010 2.468789 3.056317 1.754653 0.000000 4.363599 2.561547 1.531172 2.851514 2.720451 2.161211 2.148785 0.000000 4.971529 2.785077 2.159684 2.634829 2.996688 3.064318 2.512945 1.096188 0.000000 4.425388 2.792125 2.156134 3.211135 2.500131 2.501961 3.053502 1.096223 1.750233 0.000000 1.374247 1.562899 2.611248 2.197985 2.149006 2.743899 2.931576 3.970495 4.297568 4.195393 0.000000 2.403823 2.502546 3.914680 2.699416 2.668869 4.168904 4.294077 5.053796 5.178160 5.110540 1.549692 0.000000 2.408088 2.543859 3.122237 2.786528 3.469331 3.344282 2.859361 4.579176 4.797838 5.114677 1.551053 2.503028 0.000000 2.682986 3.492240 4.136969 3.763920 4.291269 4.198700 3.893264 5.624952 5.881711 6.102453 2.172736 2.712594 1.094078 0.000000 2.658608 3.465256 4.756848 3.716156 3.673144 4.864700 5.039237 6.011625 6.197799 6.089863 2.174854 1.094115 2.743599 2.495708 0.000000 2.659700 2.837761 2.839899 3.216325 3.826849 2.914947 2.337853 4.313531 4.660807 4.976915 2.185356 3.466078 1.092517 1.762326 3.731921 0.000000 2.669462 2.735923 4.175214 3.036846 2.438964 4.362624 4.786748 5.106528 5.268015 4.927955 2.177282 1.094217 3.463572 3.721792 1.767353 4.319037 0.000000 3.369988 2.786047 3.437935 2.581077 3.769767 3.951244 3.023311 4.717202 4.685551 5.346437 2.225917 2.791793 1.096585 1.773089 3.146037 1.774489 3.797679 0.000000 3.367315 2.769946 4.223405 2.507659 3.042699 4.718901 4.473396 5.229824 5.123427 5.376557 2.225322 1.096594 2.769153 3.067710 1.774587 3.794862 1.774840 2.608664 0.000000 5.367380 3.928707 2.558661 4.253035 4.168953 2.802880 2.762740 1.528702 2.154088 2.155852 5.164458 6.413860 5.542791 6.559641 7.299912 5.009116 6.526591 5.723288 6.634931 0.000000 5.688699 4.252078 2.831732 4.444897 4.731844 3.175813 2.590159 2.178588 2.519635 3.074493 5.374721 6.685588 5.442731 6.453145 7.523297 4.792486 6.964090 5.520815 6.824418 1.094061 0.000000 5.210268 4.255239 2.825456 4.811221 4.431751 2.626957 3.116012 2.178736 3.073564 2.525375 5.289651 6.631314 5.721604 6.651633 7.431577 5.096820 6.707929 6.092321 7.016941 1.094404 1.763564 0.000000 2.628790 4.829547 4.963999 5.871271 4.758915 4.084427 5.486435 6.065476 6.938234 5.900310 4.001927 4.734129 4.776281 4.714983 4.635698 4.714128 4.674309 5.842060 5.805929 6.688918 7.135046 6.117061 0.000000 6.319077 4.739428 3.510803 4.955942 4.830384 3.803055 3.772043 2.183702 2.499620 2.498383 6.087734 7.234055 6.542282 7.580071 8.174788 6.062864 7.253906 6.652863 7.395636 1.093634 1.764483 1.765043 7.580879 0.000000 1.0329477 0.3536760 0.2831409 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= 277 277 277 277 277 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= 277 277 277 277 277 MxSgAt= 24 MxSgA2= 24. 1 2.55177536e+00 1.17329154e+00 3.33352616e+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 1 1 55 1 -0.002254747 0.008113946 -0.004611785 -0.002657350 0.002511683 -0.000042380 -0.001462871 -0.005035685 -0.001034128 0.000064269 -0.000480668 -0.001960517 -0.000149081 -0.000478138 0.000110763 -0.000115011 0.000036560 0.000998259 0.000061573 0.000607765 -0.000864444 0.007623460 0.008957295 -0.002405089 -0.001067675 -0.000916498 -0.000351713 -0.000477698 -0.001641126 0.000526426 0.012889234 -0.005877959 0.018019760 -0.003258855 -0.000155215 -0.003853864 0.000873384 0.000290468 -0.000194207 -0.001240256 0.000045750 0.000996120 -0.000485896 0.000055757 0.000237347 0.000366000 0.000096641 -0.000078198 0.000274551 -0.000192993 -0.000303716 -0.001063576 0.000815182 -0.000742056 -0.002570988 -0.001661373 -0.000539873 -0.013284033 0.003286992 0.010812750 0.000433337 0.000211895 -0.000984793 0.001538213 0.000243616 0.000221346 -0.003471537 -0.001990212 -0.003701842 0.009435551 -0.006843683 -0.010254167 0.018019760 0.004465293 (Enter /aplic/Gaussian/g16b01_iqtc04/g16/l716.exe) Closed 1 1 1 -371.340995936699 -371.340997026780 -0.000001090082 -371.340997034837 -0.000000008056 -371.340997037686 -0.000000002850 -371.340997038661 -0.000000000975 -371.340997038684 -0.000000000023 -371.340997039 6 3.549181592329e+02 -1.780348583279e+03 5.934437650634e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 414174393 LenY= 414096111 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. (Enter /aplic/Gaussian/g16b01_iqtc04/g16/l716.exe) PT5941.900S Thu Jun 20 10:31:10 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 H H Cs H -0.697189 -0.171175 -0.256790 0.076087 0.075821 0.082951 0.100009 -0.189701 0.101293 0.103663 0.251643 -0.379463 -0.432761 0.101961 0.097950 0.108637 0.097765 0.085766 0.074146 -0.370740 0.110652 0.099600 0.804013 0.125861 -0.00000 -10.11979 -10.11419 -10.11417 -1.02610 -0.87882 -0.77100 -0.71684 -0.68189 -0.64385 -0.60614 -0.55505 -0.50797 -0.50480 -0.50473 -0.46960 -0.44809 -0.41254 -0.40701 -0.40012 -0.37772 -0.37313 -0.35970 -0.34861 -0.33214 -0.32228 -0.31509 -0.30402 -0.28648 -0.28480 -0.28071 -0.16278 -0.16208 -0.02677 -0.00097 0.00048 0.00070 0.01887 0.01983 0.01998 0.03225 0.04335 0.04508 0.05263 0.05640 0.06954 0.07786 0.09157 0.09787 0.10886 0.12402 0.12715 0.13718 0.13861 0.14398 0.15029 0.15380 0.16288 0.17190 0.17479 0.17770 0.18207 0.18765 0.19128 0.19424 0.19904 0.20143 0.20207 0.21123 0.22577 0.23066 0.24424 0.25627 0.26027 0.26865 0.28788 0.29584 0.30409 0.30786 0.31723 0.32740 0.33047 0.34981 0.36918 0.38094 0.38594 0.41096 0.41502 0.41973 0.42736 0.43609 0.44392 0.45473 0.47086 0.47523 0.48090 0.48323 0.48981 0.49289 0.49824 0.50465 0.50774 0.51352 0.51776 0.52265 0.53702 0.54253 0.55638 0.56291 0.56762 0.58436 0.59495 0.61781 0.62901 0.63950 0.67178 0.69746 0.70918 0.72150 0.73571 0.80178 0.82543 0.92395 1.01839 1.15253 1.18027 1.21023 1.25064 1.26734 1.27323 1.29695 1.31202 1.32274 1.32641 1.33459 1.34194 1.34869 1.35378 1.37303 1.38658 1.39490 1.40511 1.41960 1.43369 1.44222 1.47457 1.49119 1.50067 1.50925 1.51348 1.53103 1.53641 1.56122 1.57304 1.58025 1.58948 1.60477 1.62201 1.65122 1.66119 1.68394 1.71119 1.72532 1.74397 1.75506 1.76105 1.77478 1.80737 1.81218 1.81636 1.83491 1.84354 1.84897 1.85355 1.86345 1.86931 1.87143 1.89375 1.90766 1.91840 1.92706 1.95563 2.00288 2.02739 2.04477 2.10603 2.14371 2.15721 2.19388 2.19860 2.21426 2.23456 2.24630 2.25476 2.28730 2.31700 2.32665 2.35684 2.37774 2.38482 2.39886 2.43636 2.45109 2.47623 2.48749 2.51085 2.52697 2.56587 2.56747 2.58244 2.59082 2.62712 2.63850 2.65266 2.67059 2.68515 2.69260 2.69726 2.70531 2.71690 2.73406 2.74122 2.74954 2.75781 2.77650 2.82742 2.83558 2.85628 2.86655 2.88752 2.93407 2.95672 3.01826 3.06150 3.14301 3.16505 3.17558 3.20388 3.21487 3.25528 3.32556 3.33529 3.35808 3.38026 3.39312 3.41298 3.43062 3.43669 3.44490 3.45513 3.49039 3.51718 3.54455 3.56627 3.59289 4.25542 19.63774 22.02673 22.06238 22.10987 22.12445 22.15100 22.17157 22.21289 43.82837 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 H H Cs H -0.682818 -0.187447 -0.250624 0.078047 0.073158 0.086212 0.098516 -0.185879 0.098642 0.099535 0.258108 -0.395291 -0.426462 0.098486 0.098742 0.108862 0.094310 0.082431 0.082035 -0.363909 0.111357 0.102120 0.802221 0.119647 -0.00000 2.23342555e+00 5.70897832e-01 3.58203973e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.6768 1.4511 9.1046 10.8271 -86.8070 -76.4651 -82.3354 -1.2142 -6.6731 0.8179 -4.9378 5.4041 -0.4663 -1.2142 -6.6731 0.8179 227.4240 11.5041 544.4394 73.7105 5.2856 191.0934 68.1691 4.4505 176.4469 1.8347 -1730.1410 -375.3061 -4752.7641 -99.1926 -352.9086 -88.7930 -65.9314 -277.0481 -63.0079 -362.1807 -1091.0332 -851.3959 -12.1687 -117.0438 -38.7871 0 -371.340997 9.029E-9 3.536E-6 -3.6711494,4.0177961,-0.3466468,-0.9027392,-4.9612751,0.6081226 C01 [X(C7H15Cs1O1)] 2.2334256 0.5708978 3.5820397 -0.000003291 0.000002771 -0.000005276 0.000001928 -0.000000771 -0.000005205 -0.000000445 -0.000000506 0.000003581 -0.000003717 0.000002892 0.000002111 -0.000004020 -0.000000139 -0.000002882 -0.000000972 -0.000004157 0.000000260 0.000000490 -0.000000555 -0.000002198 0.000001911 0.000001424 -0.000001033 -0.000002137 -0.000000799 -0.000000741 -0.000001880 -0.000002462 -0.000001806 0.000001013 0.000002664 0.000011310 -0.000002200 0.000002652 -0.000001635 0.000007078 -0.000002401 0.000002138 0.000001690 0.000003102 0.000001374 -0.000002892 0.000002481 0.000000421 0.000004170 0.000000865 0.000000645 -0.000003363 0.000002502 -0.000001748 0.000000149 0.000005437 0.000000465 -0.000003937 0.000003134 -0.000000612 -0.000001381 0.000006631 0.000007161 0.000001700 -0.000005363 0.000000244 0.000000415 -0.000006567 -0.000002332 0.000004642 -0.000004555 0.000002945 0.000005050 -0.000008281 -0.000007186 232.97975000000002 AuxInfo=1/0/N:20,12,13,8,3,2,11,1;23/E:(2,3);/CRV:8-1;/rA:24nOCCHHHHCHHCCCHHHHHHCHHCsH/rB:;s2;s2;s2;s3;s3;s3;s8;s8;s1s2;s11;s11;s13;s12;s13;s12;s13;s12;s8;s20;s20;s1;s20;/rC:-1.4208,-.0581,-1.1804;-1.4082,-.7776,-3.4993;-.2919,.1538,-3.9691;-2.0802,-.9934,-4.3408;-.9625,-1.7346,-3.2006;.2831,.4662,-3.0913;-.7202,1.0662,-4.3998;.6461,-.4798,-5.0003;.0629,-.8202,-5.8638;1.0994,-1.3801,-4.5694;-2.23,-.2691,-2.271;-3.2921,-1.3526,-1.9556;-2.9838,1.0314,-2.6531;-3.6223,1.3363,-1.8187;-3.8911,-1.0373,-1.096;-2.274,1.8418,-2.8346;-2.7943,-2.2899,-1.6891;-3.6158,.9214,-3.5425;-3.9722,-1.5516,-2.7925;1.7501,.4627,-5.4795;1.3314,1.355,-5.9543;2.3745,.7984,-4.6458;.0284,.3074,.9821;2.4061,-.0211,-6.2087;/R:/0/N:20,12,13,8,3,2,11,23,1/E:(2,3) Gaussian 16 GINC-G1NODEN9 G1JESUS Title EM64L-G16RevB.01 RB3LYP Gen Freq #PGeom=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 0 232.97975000000002 AuxInfo=1/0/N:20,12,13,8,3,2,11,1;23/E:(2,3);/CRV:8-1;/rA:24nOCCHHHHCHHCCCHHHHHHCHHCsH/rB:;s2;s2;s2;s3;s3;s3;s8;s8;s1s2;s11;s11;s13;s12;s13;s12;s13;s12;s8;s20;s20;s1;s20;/rC:-1.4208,-.0581,-1.1804;-1.4082,-.7776,-3.4993;-.2919,.1538,-3.9691;-2.0802,-.9934,-4.3408;-.9625,-1.7346,-3.2006;.2831,.4662,-3.0913;-.7202,1.0662,-4.3998;.6461,-.4798,-5.0003;.0629,-.8202,-5.8638;1.0994,-1.3801,-4.5694;-2.23,-.2691,-2.271;-3.2921,-1.3526,-1.9556;-2.9838,1.0314,-2.6531;-3.6223,1.3363,-1.8187;-3.8911,-1.0373,-1.096;-2.274,1.8418,-2.8346;-2.7943,-2.2899,-1.6891;-3.6158,.9214,-3.5425;-3.9722,-1.5516,-2.7925;1.7501,.4627,-5.4795;1.3314,1.355,-5.9543;2.3745,.7984,-4.6458;.0284,.3074,.9821;2.4061,-.0211,-6.2087;/R:/0/N:20,12,13,8,3,2,11,23,1/E:(2,3) 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 1 1 133 1 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 1.0078250 1.0078250 132.9054290 1.0078250 0 0 0 1 1 1 1 0 1 1 0 0 0 1 1 1 1 1 1 0 1 1 0 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 1.0000000 1.0000000 0.0000000 1.0000000 (Enter /aplic/Gaussian/g16b01_iqtc04/g16/l101.exe) Structure from the checkpoint file: "/scratch/3191746.1.iqtc04.q/Gau-1887.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 23 3 4 5 11 6 7 8 9 10 20 12 13 15 17 19 14 16 18 21 22 24 1.3742 2.6288 1.5279 1.0983 1.0971 1.5629 1.0949 1.096 1.5312 1.0962 1.0962 1.5287 1.5497 1.5511 1.0941 1.0942 1.0966 1.0941 1.0925 1.0966 1.0941 1.0944 1.0936 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 21 21 22 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 21 22 24 22 24 24 109.3421 108.5848 115.308 106.603 110.1445 106.4634 108.1227 110.0477 113.7267 106.4254 109.6482 108.6182 109.4558 109.1768 113.4816 105.9389 109.1881 109.3237 111.3508 110.4515 110.6667 107.0282 109.5553 107.6532 109.489 109.6727 113.3666 107.7291 108.2019 108.2171 109.2331 110.3112 113.3166 107.4078 108.0716 108.3093 111.2499 111.241 111.6866 107.3839 107.5202 107.5453 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 23 23 6 6 -1 -2 182.8366 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.1816 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 21 22 24 21 22 24 21 22 24 15 17 19 15 17 19 15 17 19 14 16 18 14 16 18 14 16 18 172.2913 56.4328 -65.6821 -71.763 172.3786 50.2636 47.5602 -68.2983 169.5868 -58.8618 -179.6646 63.889 176.8258 56.023 -60.4234 61.6262 -59.1766 -175.6231 57.0291 -58.5151 179.272 178.2074 62.6632 -59.5497 -65.8729 178.5829 56.37 -60.2492 59.4264 179.6015 62.1421 -178.1823 -58.0072 177.6195 -62.7049 57.4702 58.4667 -59.54 179.3877 179.8391 61.8325 -59.2398 -62.4617 179.5317 58.4594 -61.5612 56.2784 177.8993 175.2828 -66.8777 54.7432 59.2321 177.0716 -61.3075 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00183 0.00218 0.00232 0.00288 0.00360 0.00425 0.01801 0.02207 0.03203 0.03514 0.03784 0.03840 0.03873 0.03979 0.04412 0.04467 0.04519 0.04537 0.04561 0.04573 0.04629 0.04980 0.06760 0.07041 0.07115 0.07220 0.07267 0.09417 0.11043 0.11464 0.11771 0.12044 0.12453 0.12538 0.13245 0.13361 0.13583 0.14006 0.15685 0.16869 0.17771 0.17889 0.19682 0.22113 0.24269 0.24677 0.25712 0.27337 0.28595 0.30564 0.31624 0.31893 0.32189 0.32358 0.32437 0.32548 0.32795 0.32815 0.32921 0.33022 0.33130 0.33456 0.33618 0.33950 0.34053 0.40184 Angle between quadratic step and forces= 75.54 degrees. 1 2 0.00034918 0.00000008 0.00000007 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 2.59695 4.96769 2.88725 2.07543 2.07326 2.95345 2.06914 2.07116 2.89350 2.07150 2.07156 2.88883 2.92849 2.93107 2.06758 2.06777 2.07226 2.06751 2.06456 2.07225 2.06748 2.06812 2.06667 1.90838 1.89516 2.01250 1.86057 1.92238 1.85814 1.88710 1.92069 1.98491 1.85747 1.91372 1.89575 1.91036 1.90549 1.98063 1.84898 1.90569 1.90806 1.94344 1.92774 1.93150 1.86800 1.91210 1.87890 1.91094 1.91415 1.97862 1.88023 1.88848 1.88874 1.90648 1.92529 1.97775 1.87462 1.88621 1.89035 1.94168 1.94152 1.94930 1.87420 1.87658 1.87702 3.19110 3.14476 3.00705 0.98494 -1.14637 -1.25250 3.00857 0.87727 0.83008 -1.19203 2.95985 -1.02733 -3.13574 1.11507 3.08619 0.97779 -1.05459 1.07558 -1.03283 -3.06520 0.99535 -1.02128 3.12889 3.11031 1.09368 -1.03934 -1.14970 3.11686 0.98384 -1.05155 1.03719 3.13464 1.08458 -3.10987 -1.01242 3.10005 -1.09441 1.00304 1.02044 -1.03917 3.13091 3.13878 1.07918 -1.03393 -1.09016 3.13342 1.02031 -1.07445 0.98224 3.10493 3.05926 -1.16724 0.95545 1.03379 3.09048 -1.07002 -0.00000 0.00000 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 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00009 0.00001 -0.00000 -0.00000 0.00004 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00003 -0.00004 0.00000 -0.00002 0.00000 -0.00004 -0.00002 0.00004 0.00003 -0.00000 -0.00002 -0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00001 0.00003 -0.00001 -0.00000 -0.00004 0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00000 -0.00013 0.00017 -0.00050 -0.00051 -0.00051 -0.00047 -0.00048 -0.00047 -0.00047 -0.00048 -0.00047 -0.00005 -0.00009 -0.00008 -0.00004 -0.00008 -0.00007 -0.00003 -0.00008 -0.00006 -0.00017 -0.00015 -0.00016 -0.00019 -0.00017 -0.00018 -0.00016 -0.00015 -0.00015 -0.00007 -0.00004 -0.00005 -0.00006 -0.00003 -0.00004 -0.00008 -0.00005 -0.00006 0.00000 -0.00000 0.00000 0.00003 0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00003 0.00004 0.00003 0.00005 0.00006 0.00005 -0.00002 0.00009 0.00001 -0.00000 -0.00000 0.00004 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00003 -0.00004 0.00000 -0.00002 0.00000 -0.00004 -0.00002 0.00004 0.00003 -0.00000 -0.00002 -0.00000 -0.00000 0.00002 -0.00001 -0.00000 -0.00000 0.00001 0.00003 -0.00001 -0.00000 -0.00004 0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00000 -0.00013 0.00017 -0.00050 -0.00051 -0.00051 -0.00047 -0.00048 -0.00047 -0.00047 -0.00048 -0.00047 -0.00005 -0.00009 -0.00008 -0.00004 -0.00008 -0.00007 -0.00003 -0.00008 -0.00006 -0.00017 -0.00015 -0.00016 -0.00019 -0.00017 -0.00018 -0.00016 -0.00015 -0.00015 -0.00007 -0.00004 -0.00005 -0.00006 -0.00003 -0.00004 -0.00008 -0.00005 -0.00006 0.00000 -0.00000 0.00000 0.00003 0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00003 0.00004 0.00003 0.00005 0.00006 0.00005 2.59693 4.96778 2.88726 2.07543 2.07326 2.95350 2.06913 2.07116 2.89351 2.07150 2.07156 2.88884 2.92850 2.93105 2.06758 2.06777 2.07227 2.06751 2.06456 2.07225 2.06747 2.06811 2.06670 1.90841 1.89519 2.01246 1.86057 1.92236 1.85814 1.88706 1.92068 1.98495 1.85751 1.91372 1.89573 1.91036 1.90549 1.98065 1.84897 1.90569 1.90805 1.94345 1.92778 1.93149 1.86799 1.91206 1.87891 1.91096 1.91415 1.97862 1.88023 1.88847 1.88874 1.90649 1.92528 1.97776 1.87463 1.88619 1.89035 1.94167 1.94153 1.94928 1.87423 1.87658 1.87702 3.19097 3.14493 3.00655 0.98443 -1.14688 -1.25297 3.00810 0.87679 0.82961 -1.19251 2.95938 -1.02738 -3.13583 1.11500 3.08615 0.97770 -1.05466 1.07555 -1.03290 -3.06526 0.99518 -1.02143 3.12873 3.11012 1.09351 -1.03952 -1.14986 3.11671 0.98369 -1.05162 1.03715 3.13459 1.08452 -3.10990 -1.01246 3.09997 -1.09445 1.00299 1.02044 -1.03917 3.13091 3.13882 1.07920 -1.03390 -1.09017 3.13340 1.02030 -1.07443 0.98226 3.10494 3.05929 -1.16720 0.95548 1.03385 3.09054 -1.06997 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001214 0.000349 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.408331e-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 1 1 2 2 2 2 3 3 3 8 8 8 11 11 12 12 12 13 13 13 20 20 20 11 23 3 4 5 11 6 7 8 9 10 20 12 13 15 17 19 14 16 18 21 22 24 1.3742 2.6288 1.5279 1.0983 1.0971 1.5629 1.0949 1.096 1.5312 1.0962 1.0962 1.5287 1.5497 1.5511 1.0941 1.0942 1.0966 1.0941 1.0925 1.0966 1.0941 1.0944 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 22 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 21 22 24 22 24 24 109.3421 108.5848 115.308 106.603 110.1445 106.4634 108.1227 110.0477 113.7267 106.4254 109.6482 108.6182 109.4558 109.1768 113.4816 105.9389 109.1881 109.3237 111.3508 110.4515 110.6667 107.0282 109.5553 107.6532 109.489 109.6727 113.3666 107.7291 108.2019 108.2171 109.2331 110.3112 113.3166 107.4078 108.0716 108.3093 111.2499 111.241 111.6866 107.3839 107.5202 107.5453 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 6 -1 182.8366 -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 21 22 24 21 22 24 21 22 24 15 17 19 15 17 19 15 17 19 14 16 18 14 16 18 14 16 172.2913 56.4328 -65.6821 -71.763 172.3786 50.2636 47.5602 -68.2983 169.5868 -58.8618 -179.6646 63.889 176.8258 56.023 -60.4234 61.6262 -59.1766 -175.6231 57.0291 -58.5151 179.272 178.2074 62.6632 -59.5497 -65.8729 178.5829 56.37 -60.2492 59.4264 179.6015 62.1421 -178.1823 -58.0072 177.6195 -62.7049 57.4702 58.4667 -59.54 179.3877 179.8391 61.8325 -59.2398 -62.4617 179.5317 58.4594 -61.5612 56.2784 177.8993 175.2828 -66.8777 54.7432 59.2321 177.0716 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2.427992 0.000000 3.016011 1.527868 0.000000 3.361177 1.098273 2.156879 0.000000 2.664943 1.097123 2.146285 1.760249 0.000000 2.613342 2.138693 1.094940 3.045785 2.531210 0.000000 3.481253 2.164187 1.096010 2.468789 3.056317 1.754653 0.000000 4.363599 2.561547 1.531172 2.851514 2.720451 2.161211 2.148785 0.000000 4.971529 2.785077 2.159684 2.634829 2.996688 3.064318 2.512945 1.096188 0.000000 4.425388 2.792125 2.156134 3.211135 2.500131 2.501961 3.053502 1.096223 1.750233 0.000000 1.374247 1.562899 2.611248 2.197985 2.149006 2.743899 2.931576 3.970495 4.297568 4.195393 0.000000 2.403823 2.502546 3.914680 2.699416 2.668869 4.168904 4.294077 5.053796 5.178160 5.110540 1.549692 0.000000 2.408088 2.543859 3.122237 2.786528 3.469331 3.344282 2.859361 4.579176 4.797838 5.114677 1.551053 2.503028 0.000000 2.682986 3.492240 4.136969 3.763920 4.291269 4.198700 3.893264 5.624952 5.881711 6.102453 2.172736 2.712594 1.094078 0.000000 2.658608 3.465256 4.756848 3.716156 3.673144 4.864700 5.039237 6.011625 6.197799 6.089863 2.174854 1.094115 2.743599 2.495708 0.000000 2.659700 2.837761 2.839899 3.216325 3.826849 2.914947 2.337853 4.313531 4.660807 4.976915 2.185356 3.466078 1.092517 1.762326 3.731921 0.000000 2.669462 2.735923 4.175214 3.036846 2.438964 4.362624 4.786748 5.106528 5.268015 4.927955 2.177282 1.094217 3.463572 3.721792 1.767353 4.319037 0.000000 3.369988 2.786047 3.437935 2.581077 3.769767 3.951244 3.023311 4.717202 4.685551 5.346437 2.225917 2.791793 1.096585 1.773089 3.146037 1.774489 3.797679 0.000000 3.367315 2.769946 4.223405 2.507659 3.042699 4.718901 4.473396 5.229824 5.123427 5.376557 2.225322 1.096594 2.769153 3.067710 1.774587 3.794862 1.774840 2.608664 0.000000 5.367380 3.928707 2.558661 4.253035 4.168953 2.802880 2.762740 1.528702 2.154088 2.155852 5.164458 6.413860 5.542791 6.559641 7.299912 5.009116 6.526591 5.723288 6.634931 0.000000 5.688699 4.252078 2.831732 4.444897 4.731844 3.175813 2.590159 2.178588 2.519635 3.074493 5.374721 6.685588 5.442731 6.453145 7.523297 4.792486 6.964090 5.520815 6.824418 1.094061 0.000000 5.210268 4.255239 2.825456 4.811221 4.431751 2.626957 3.116012 2.178736 3.073564 2.525375 5.289651 6.631314 5.721604 6.651633 7.431577 5.096820 6.707929 6.092321 7.016941 1.094404 1.763564 0.000000 2.628790 4.829547 4.963999 5.871271 4.758915 4.084427 5.486435 6.065476 6.938234 5.900310 4.001927 4.734129 4.776281 4.714983 4.635698 4.714128 4.674309 5.842060 5.805929 6.688918 7.135046 6.117061 0.000000 6.319077 4.739428 3.510803 4.955942 4.830384 3.803055 3.772043 2.183702 2.499620 2.498383 6.087734 7.234055 6.542282 7.580071 8.174788 6.062864 7.253906 6.652863 7.395636 1.093634 1.764483 1.765043 7.580879 0.000000 1.0329477 0.3536760 0.2831409 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= 277 277 277 277 277 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -371.340997038690 -371.340997039 1 3.549181578016e+02 -1.780348589656e+03 5.934437728721e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 414174393 LenY= 414096111 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. 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. 7790 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=670395521. FoFCou: FMM=F IPFlag= 8 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36315 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1073741824 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. 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= 1.14D-12 1.33D-08 XBig12= 8.85D+01 1.69D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.14D-12 1.33D-08 XBig12= 4.06D+00 3.55D-01. 72 vectors produced by pass 2 Test12= 1.14D-12 1.33D-08 XBig12= 3.92D-02 4.66D-02. 72 vectors produced by pass 3 Test12= 1.14D-12 1.33D-08 XBig12= 1.88D-04 1.70D-03. 66 vectors produced by pass 4 Test12= 1.14D-12 1.33D-08 XBig12= 2.81D-07 1.09D-04. 21 vectors produced by pass 5 Test12= 1.14D-12 1.33D-08 XBig12= 3.42D-10 4.19D-06. 3 vectors produced by pass 6 Test12= 1.14D-12 1.33D-08 XBig12= 4.49D-13 1.26D-07. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 378 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.467 3.438 126.938 0.481 1.253 147.699 159.489 0.758 154.282 8.087 1.935 165.584 (Enter /aplic/Gaussian/g16b01_iqtc04/g16/l716.exe) PT5521.200S Thu Jun 20 10:46:35 2024 -10.11979 -10.11419 -10.11417 -1.02610 -0.87882 -0.77100 -0.71684 -0.68189 -0.64385 -0.60614 -0.55505 -0.50797 -0.50480 -0.50473 -0.46960 -0.44809 -0.41254 -0.40701 -0.40012 -0.37772 -0.37313 -0.35970 -0.34861 -0.33214 -0.32228 -0.31509 -0.30402 -0.28648 -0.28480 -0.28071 -0.16278 -0.16208 -0.02677 -0.00097 0.00048 0.00070 0.01887 0.01983 0.01998 0.03225 0.04335 0.04508 0.05263 0.05640 0.06954 0.07786 0.09157 0.09787 0.10886 0.12402 0.12715 0.13718 0.13861 0.14398 0.15029 0.15380 0.16288 0.17190 0.17479 0.17770 0.18207 0.18765 0.19128 0.19424 0.19904 0.20143 0.20207 0.21123 0.22577 0.23066 0.24424 0.25627 0.26027 0.26865 0.28788 0.29584 0.30409 0.30786 0.31723 0.32740 0.33047 0.34981 0.36918 0.38094 0.38594 0.41096 0.41502 0.41973 0.42736 0.43609 0.44392 0.45473 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2.70531 2.71690 2.73406 2.74122 2.74954 2.75781 2.77650 2.82742 2.83558 2.85628 2.86655 2.88752 2.93407 2.95672 3.01826 3.06150 3.14301 3.16505 3.17558 3.20388 3.21487 3.25528 3.32556 3.33529 3.35808 3.38026 3.39312 3.41298 3.43062 3.43669 3.44490 3.45513 3.49039 3.51718 3.54455 3.56627 3.59289 4.25542 19.63774 22.02673 22.06238 22.10987 22.12445 22.15100 22.17157 22.21289 43.82837 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 H H Cs H -0.682818 -0.187447 -0.250624 0.078047 0.073158 0.086212 0.098516 -0.185879 0.098642 0.099535 0.258109 -0.395291 -0.426462 0.098486 0.098742 0.108862 0.094310 0.082431 0.082035 -0.363909 0.111357 0.102120 0.802221 0.119647 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 8 11 12 13 20 23 O C C C C C C C Cs -0.682818 -0.036242 -0.065896 0.012298 0.258109 -0.120204 -0.136683 -0.030785 0.802221 -0.00000 2.23342705e+00 5.70897544e-01 3.58204156e+00 1.42466739e+02 3.43780850e+00 1.26937947e+02 4.80933573e-01 1.25317634e+00 1.47698636e+02 -2.9168 -0.0005 0.0001 0.0005 7.4450 12.6817 25.6164 47.4322 70.8568 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 25.4224 47.3934 70.8004 84.3994 122.3615 134.5082 165.1289 241.8149 243.9601 276.4627 284.0865 298.6699 349.3911 406.7633 456.5254 499.2204 546.5077 738.8859 756.8242 792.6630 866.6670 876.7029 904.1633 940.9897 989.4650 1007.5360 1027.2086 1065.2327 1079.6224 1106.3816 1174.9263 1205.0188 1217.4948 1250.9958 1279.1993 1320.4935 1326.8521 1356.2184 1370.2096 1384.6449 1390.5055 1413.6156 1467.9579 1478.0071 1483.1803 1485.0918 1489.3592 1497.5881 1498.2661 1500.4219 1511.1704 2979.5691 2993.4398 3000.0946 3004.2480 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