Gaussian 16 GINC-G4NODEN7 G1JESUS TEXT EM64L-G16RevB.01 10-May-2023 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 26 26 (5D, 7F) TZVP RB3LYP TZVP FOpt #p opt freq b3lyp/TZVP scrf=(smd,solvent=1,4-dioxane) nosymm pop=fullcphf=conver=7 empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) 187.237 0 1 AuxInfo=1/0/N:2;5;8;14;15;18;19;12;13;24;1;3;4;6;7;9;10;11;16;17;20;21;22;23;25;26/rA:26nS0C0H0H0C0H0H0C0H0H0H0K0O0C0C0H0H0C0C0H0H0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:9.3343,7.0479,4.4056;9.8176,8.7052,3.7104;8.9381,9.3566,3.657;10.536,9.1936,4.3781;10.4364,8.6023,2.3173;11.3098,7.9455,2.3683;9.7215,8.1119,1.65;10.8385,9.9627,1.7429;9.9745,10.6293,1.6575;11.577,10.4603,2.3794;11.2771,9.8626,.7459;8.2069,7.6868,7.1556;7.2093,8.2521,9.589;7.7942,7.1707,10.3114;5.797,8.2763,9.7853;8.8757,7.2269,10.1472;7.4267,6.2077,9.9182;7.4605,7.2737,11.7949;5.4632,8.3792,11.2688;5.3395,7.3632,9.3681;5.4145,9.1431,9.2357;7.8431,6.407,12.3447;7.9179,8.1869,12.2118;6.0482,7.2978,11.9912;5.8304,9.3423,11.6621;4.3817,8.3227,11.4327; g16 /aplic/Gaussian/g16b01_iqtc04/g16/l1.exe "/scratch/2803903.1.iqtc04.q/Gau-25144.inp" -scrdir="/scratch/2803903.1.iqtc04.q/" mem=3GB nprocshared=12 #p opt freq b3lyp/TZVP scrf=(smd,solvent=1,4-dioxane) nosymm pop=full 1/18=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=19,7=101,11=2,25=1,27=11,30=1,70=32201,71=1,72=31,74=-5,75=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=31,87=11/2 6/7=3,28=1,87=11/1 7/30=1,87=11/1,2,3,16 1/18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=19,7=101,11=2,25=1,27=11,30=1,70=32205,71=1,72=31,74=-5,75=-5,124=31/1,2,3 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 1/18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,87=11/1 99/9=1/99 TEXT 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 32 12 1 1 12 1 1 12 1 1 1 39 16 12 12 1 1 12 12 1 1 1 1 16 1 1 31.9720718 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 38.9637079 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 0 1 1 0 1 1 0 1 1 1 3 0 0 0 1 1 0 0 1 1 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 R25 R26 R27 1 1 2 2 2 5 5 5 8 8 8 12 12 13 13 14 14 14 15 15 15 18 18 18 19 19 19 2 12 3 4 5 6 7 8 9 10 11 13 14 14 15 16 17 18 19 20 21 22 23 24 24 25 26 1.8611 3.04 1.0957 1.0957 1.5278 1.094 1.094 1.5305 1.0946 1.0946 1.0938 2.69 3.2242 1.4261 1.4261 1.0953 1.1032 1.524 1.5241 1.1031 1.0953 1.0953 1.1031 1.4261 1.426 1.1032 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 2 1 1 1 3 3 4 2 2 2 6 6 7 5 5 5 9 9 10 1 12 14 12 12 13 13 13 16 16 17 13 13 13 19 19 20 14 14 14 22 22 23 15 15 15 24 24 25 18 1 2 2 2 2 2 2 5 5 5 5 5 5 8 8 8 8 8 8 12 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 24 12 3 4 5 4 5 5 6 7 8 7 8 8 9 10 11 10 11 11 14 15 15 16 17 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 24 25 26 25 26 26 19 104.3038 109.8244 109.8476 112.6927 106.9246 108.7046 108.6701 108.7408 108.7666 112.8751 106.3212 109.9596 109.9542 111.2961 111.2911 111.4707 107.5215 107.5288 107.5277 154.0551 119.6921 110.4455 73.6615 80.4165 106.8641 110.1701 110.611 108.682 111.0157 109.4524 110.6094 110.1622 106.8671 109.4613 111.0039 108.6912 111.0156 109.4543 110.6078 108.6914 106.8685 110.1576 110.6127 109.4588 111.0043 110.1743 106.8633 108.6815 110.4464 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A50 A51 A52 A53 1 12 1 12 12 14 12 14 13 18 13 18 16 16 16 16 -1 -1 -2 -2 180.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 184.6772 180.0 165.9644 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 12 12 12 2 2 1 1 1 3 3 3 4 4 4 2 2 2 6 6 6 7 7 7 1 1 1 1 1 15 15 15 12 12 12 14 14 14 13 13 13 16 16 16 17 17 17 13 13 13 20 20 20 21 21 21 14 22 23 15 25 26 1 1 1 1 1 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 19 19 19 2 2 2 12 13 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 14 14 18 18 18 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 24 24 24 24 24 24 3 4 5 14 15 6 7 8 6 7 8 6 7 8 9 10 11 9 10 11 9 10 11 16 17 22 23 24 16 17 18 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 24 25 26 24 25 26 24 25 26 19 19 19 18 18 18 -59.5269 57.8036 179.1245 -138.856 101.7304 -57.5595 57.8253 -179.8613 -179.5426 -64.1578 58.1556 64.4288 179.8136 -57.8731 -59.8789 60.0356 -179.924 178.5053 -61.5802 58.4602 61.7661 -178.3194 -58.279 55.4644 -57.3667 -7.7088 113.9013 -129.7804 -178.1687 63.9312 -57.2131 170.3405 49.1912 -68.7172 57.2075 -63.9417 178.1498 175.7693 -64.2443 57.308 -65.7727 54.2137 175.766 54.2008 174.1871 -64.2606 -57.3021 64.2772 -175.7529 64.2615 -174.1592 -54.1893 -175.7553 -54.176 65.7939 -57.2094 -178.1658 63.9271 57.2076 -63.9488 178.1499 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 26 1.00e+00 60 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=131 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. NBasis= 301 RedAO= T EigKep= 1.45D-04 NBF= 301 NBsUse= 301 1.00D-06 EigRej= -1.00D+00 NBFU= 301 Berny optimization. local minimum Step number 90 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00059 0.00186 0.00242 0.00311 0.00368 0.00493 0.00634 0.00779 0.01106 0.01680 0.01789 0.02633 0.03073 0.03527 0.03744 0.04104 0.04410 0.04719 0.04819 0.05164 0.05309 0.05425 0.05457 0.05617 0.05833 0.05944 0.06702 0.07798 0.08011 0.08453 0.09073 0.09408 0.10432 0.11005 0.11365 0.11676 0.12234 0.12603 0.13271 0.15838 0.15999 0.16058 0.16109 0.17118 0.20138 0.21197 0.21736 0.22587 0.25675 0.27714 0.27967 0.29295 0.30422 0.32277 0.33030 0.33400 0.33690 0.33928 0.34149 0.34171 0.34221 0.34287 0.34306 0.34385 0.34395 0.34452 0.34694 0.35352 0.36111 0.39639 0.42288 -1.32971370e-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 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 3.51638 5.74946 2.07118 2.07077 2.88783 2.06755 2.06758 2.89264 2.06860 2.06851 2.06709 5.18079 7.08413 2.72143 2.72159 2.06266 2.07224 2.86722 2.86739 2.07206 2.06243 2.06110 2.07686 2.69602 2.69608 2.07707 2.06126 1.81512 1.91838 1.91481 1.97115 1.86461 1.89547 1.89621 1.89805 1.89883 1.97012 1.85524 1.91905 1.91884 1.94230 1.94215 1.94636 1.87623 1.87665 1.87673 2.83215 2.17744 1.92867 1.23132 2.03466 1.87150 1.90678 1.92793 1.90027 1.93183 1.92448 1.92793 1.90613 1.87131 1.92418 1.93327 1.89995 1.92594 1.91598 1.93366 1.89668 1.86965 1.92115 1.93395 1.91612 1.92514 1.92159 1.86949 1.89674 1.93022 3.15311 3.16315 3.09713 2.20374 -0.96037 1.08504 -3.08006 -1.47550 1.70358 -0.99900 1.01471 -3.13360 -3.13159 -1.11789 1.01700 1.12958 -3.13990 -1.00501 -1.04645 1.04569 3.14121 3.11396 -1.07708 1.01844 1.07718 -3.11386 -1.01835 0.07863 -1.70067 -1.16999 0.64036 2.50894 -3.09422 1.13215 -0.98770 -2.26365 1.90047 -0.15551 0.98721 -1.13185 3.09536 3.06548 -1.12768 0.99779 -1.14760 0.94242 3.06789 0.95614 3.04616 -1.11156 -0.99693 1.12939 -3.06410 1.11140 -3.04547 -0.95577 -3.06771 -0.94139 1.14830 -1.00580 -3.10732 1.11664 1.00547 -1.11764 3.10610 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00006 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00011 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00004 0.00001 -0.00005 0.00015 -0.00000 0.00001 -0.00003 -0.00001 -0.00000 0.00003 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00005 0.00055 -0.00019 0.00030 0.00030 0.00030 -0.00129 -0.00046 0.00020 0.00019 0.00019 0.00019 0.00018 0.00018 0.00019 0.00018 0.00018 0.00005 0.00004 0.00004 0.00004 0.00003 0.00003 0.00005 0.00005 0.00004 0.00078 0.00085 0.00066 0.00050 0.00045 -0.00001 -0.00001 -0.00004 0.00025 0.00025 0.00024 0.00003 0.00003 0.00002 0.00003 0.00004 0.00003 0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00006 0.00011 0.00004 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00013 -0.00003 0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00034 -0.00002 -0.00001 0.00003 -0.00009 0.00001 -0.00001 0.00005 0.00001 -0.00001 -0.00004 -0.00000 -0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00001 0.00004 -0.00002 -0.00001 -0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00035 0.00002 -0.00003 0.00015 -0.00041 -0.00042 -0.00040 0.00026 0.00033 -0.00018 -0.00017 -0.00019 -0.00016 -0.00014 -0.00016 -0.00014 -0.00013 -0.00015 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00005 0.00001 0.00064 0.00079 0.00083 0.00003 0.00003 0.00005 -0.00017 -0.00016 -0.00016 -0.00006 -0.00005 -0.00005 -0.00006 -0.00005 -0.00003 -0.00003 -0.00002 -0.00000 -0.00005 -0.00004 -0.00003 -0.00000 0.00001 0.00001 -0.00002 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00004 0.00005 0.00003 0.00003 0.00003 0.00002 0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00006 0.00006 0.00002 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00024 -0.00002 0.00001 0.00003 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00035 0.00002 0.00000 -0.00002 0.00006 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00003 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00033 -0.00003 0.00052 -0.00004 -0.00011 -0.00012 -0.00010 -0.00104 -0.00013 0.00002 0.00002 0.00000 0.00003 0.00003 0.00002 0.00004 0.00005 0.00003 0.00004 0.00004 0.00004 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00083 0.00085 0.00130 0.00129 0.00128 0.00002 0.00002 0.00001 0.00008 0.00009 0.00009 -0.00003 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00004 -0.00002 -0.00002 0.00001 0.00002 0.00003 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00001 0.00000 3.51640 5.74950 2.07119 2.07077 2.88783 2.06755 2.06758 2.89264 2.06860 2.06851 2.06709 5.18085 7.08419 2.72145 2.72159 2.06265 2.07224 2.86721 2.86740 2.07205 2.06242 2.06110 2.07686 2.69602 2.69610 2.07707 2.06125 1.81488 1.91836 1.91482 1.97118 1.86461 1.89545 1.89620 1.89806 1.89882 1.97012 1.85524 1.91905 1.91882 1.94230 1.94215 1.94636 1.87623 1.87665 1.87673 2.83180 2.17746 1.92868 1.23131 2.03472 1.87150 1.90678 1.92795 1.90027 1.93181 1.92447 1.92793 1.90612 1.87134 1.92418 1.93326 1.89995 1.92594 1.91600 1.93364 1.89668 1.86964 1.92114 1.93396 1.91613 1.92514 1.92159 1.86947 1.89674 1.93022 3.15278 3.16312 3.09765 2.20370 -0.96048 1.08492 -3.08016 -1.47654 1.70345 -0.99898 1.01473 -3.13359 -3.13156 -1.11785 1.01701 1.12962 -3.13985 -1.00498 -1.04641 1.04573 3.14125 3.11398 -1.07706 1.01846 1.07720 -3.11384 -1.01832 0.07946 -1.69982 -1.16869 0.64165 2.51022 -3.09420 1.13217 -0.98769 -2.26357 1.90056 -0.15542 0.98718 -1.13187 3.09533 3.06545 -1.12769 0.99778 -1.14762 0.94241 3.06789 0.95610 3.04614 -1.11157 -0.99692 1.12941 -3.06408 1.11140 -3.04546 -0.95576 -3.06772 -0.94139 1.14831 -1.00579 -3.10730 1.11666 1.00548 -1.11765 3.10610 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000940 0.000307 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.097944e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 2 5 5 5 8 8 8 12 12 13 13 14 14 14 15 15 15 18 18 18 19 19 19 2 12 3 4 5 6 7 8 9 10 11 13 14 14 15 16 17 18 19 20 21 22 23 24 24 25 26 1.8608 3.0425 1.096 1.0958 1.5282 1.0941 1.0941 1.5307 1.0947 1.0946 1.0939 2.7416 3.7488 1.4401 1.4402 1.0915 1.0966 1.5173 1.5174 1.0965 1.0914 1.0907 1.099 1.4267 1.4267 1.0991 1.0908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 2 1 1 1 3 3 4 2 2 2 6 6 7 5 5 5 9 9 10 1 12 14 12 12 13 13 13 16 16 17 13 13 13 19 19 20 14 14 14 22 22 23 15 15 15 24 24 25 18 1 2 2 2 2 2 2 5 5 5 5 5 5 8 8 8 8 8 8 12 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 24 12 3 4 5 4 5 5 6 7 8 7 8 8 9 10 11 10 11 11 14 15 15 16 17 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 24 25 26 25 26 26 19 103.9987 109.9151 109.7106 112.9384 106.8343 108.6022 108.6448 108.7501 108.7948 112.8795 106.2975 109.9532 109.9412 111.2856 111.2771 111.5185 107.5003 107.5242 107.5286 162.2702 124.7583 110.5049 70.5496 116.5774 107.2293 109.2505 110.4625 108.8775 110.6856 110.2646 110.4623 109.2131 107.2183 110.2475 110.7683 108.8591 110.3481 109.7774 110.7903 108.6716 107.123 110.0736 110.8072 109.7857 110.3026 110.099 107.1139 108.675 110.5932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A50 A51 A52 1 12 1 12 14 12 13 18 13 16 16 16 -1 -1 -2 180.6598 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.2352 177.4527 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 12 12 12 2 2 1 1 1 3 3 3 4 4 4 2 2 2 6 6 6 7 7 7 1 1 1 1 1 15 15 15 12 12 12 14 14 14 13 13 13 16 16 16 17 17 17 13 13 13 20 20 20 21 21 21 14 22 23 15 25 1 1 1 1 1 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 19 19 2 2 2 12 13 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 14 14 18 18 18 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 24 24 24 24 24 3 4 5 14 15 6 7 8 6 7 8 6 7 8 9 10 11 9 10 11 9 10 11 16 17 22 23 24 16 17 18 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 24 25 26 24 25 26 24 25 26 19 19 19 18 18 -55.025 62.1681 -176.4743 -84.5399 97.608 -57.2385 58.1383 -179.5418 -179.4271 -64.0503 58.2696 64.7202 -179.903 -57.5831 -59.9573 59.9139 179.9782 178.4166 -61.7122 58.352 61.7176 -178.4112 -58.3469 4.5054 -97.4414 -67.0356 36.69 143.7514 -177.2857 64.8676 -56.5913 -129.6979 108.8889 -8.9099 56.563 -64.8502 177.351 175.6389 -64.6116 57.169 -65.7527 53.9968 175.7773 54.7825 174.532 -63.6875 -57.1197 64.7093 -175.5602 63.6786 -174.4923 -54.7618 -175.7666 -53.9376 65.793 -57.6279 -178.0364 63.9788 57.6091 -64.0362 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0207175558 PCM SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.237 AuxInfo=1/0/N:2;5;8;14;15;18;19;12;13;24;1;3;4;6;7;9;10;11;16;17;20;21;22;23;25;26/rA:26nS0C0H0H0C0H0H0C0H0H0H0K0O0C0C0H0H0C0C0H0H0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:9.3343,7.0479,4.4056;9.8176,8.7052,3.7104;8.9381,9.3566,3.657;10.536,9.1936,4.3781;10.4364,8.6023,2.3173;11.3098,7.9455,2.3683;9.7215,8.1119,1.65;10.8385,9.9627,1.7429;9.9745,10.6293,1.6575;11.577,10.4603,2.3794;11.2771,9.8626,.7459;8.2069,7.6868,7.1556;7.2093,8.2521,9.589;7.7942,7.1707,10.3114;5.797,8.2763,9.7853;8.8757,7.2269,10.1472;7.4267,6.2077,9.9182;7.4605,7.2737,11.7949;5.4632,8.3792,11.2688;5.3395,7.3632,9.3681;5.4145,9.1431,9.2357;7.8431,6.407,12.3447;7.9179,8.1869,12.2118;6.0482,7.2978,11.9912;5.8304,9.3423,11.6621;4.3817,8.3227,11.4327; 0.000000 1.861144 0.000000 2.459170 1.095676 0.000000 2.459496 1.095691 1.760687 0.000000 2.827023 1.527818 2.146718 2.146284 0.000000 2.976443 2.145953 3.045747 2.489102 1.094010 0.000000 2.979183 2.146278 2.488140 3.045681 1.094000 1.751106 0.000000 4.224858 2.548456 2.764528 2.761781 1.530511 2.163898 2.163822 0.000000 4.559484 2.817971 2.586857 3.127024 2.181156 3.080751 2.530158 1.094579 0.000000 4.558536 2.819104 3.132746 2.585141 2.181098 2.528989 3.080624 1.094585 1.765682 0.000000 5.009051 3.501090 3.768422 3.766890 2.182726 2.511631 2.510422 1.093776 1.765112 1.765105 0.000000 3.040000 3.937153 3.945043 3.925561 5.405381 5.710812 5.725944 6.434512 6.481670 6.470102 7.432654 0.000000 5.730000 6.447194 6.276730 6.253551 7.963299 8.309415 8.328153 8.812401 8.729574 8.713822 9.866111 2.690000 0.000000 6.104499 7.072646 7.097053 6.842066 8.540280 8.720809 8.923005 9.512241 9.571085 9.383371 10.529729 3.224234 1.426064 0.000000 6.554517 7.297476 6.970627 7.248272 8.797764 9.247251 9.033884 9.640573 9.436558 9.644943 10.689124 3.615258 1.426061 2.342666 0.000000 5.762635 6.671222 6.830994 6.317198 8.101539 8.182448 8.584923 9.053714 9.211866 8.836874 10.054722 3.099754 2.034634 1.095344 3.272718 0.000000 5.893478 7.105705 7.169582 7.019706 8.518575 8.665990 8.789484 9.621669 9.709847 9.599120 10.597847 3.229295 2.082199 1.103174 2.636821 1.786304 0.000000 7.626460 8.541899 8.529198 8.255505 10.022254 10.204343 10.427511 10.940024 10.970249 10.758754 11.972799 4.717045 2.426209 1.524036 2.794824 2.172509 2.158585 0.000000 7.991250 8.729012 8.424338 8.595222 10.242596 10.657799 10.522586 11.051844 10.853135 10.987694 12.113275 4.992507 2.426213 2.794756 1.524072 3.772367 3.224132 2.342678 0.000000 6.378408 7.339221 7.038513 7.433349 8.787926 9.218522 8.906833 9.754006 9.570997 9.866118 10.763084 3.636183 2.082075 2.636777 1.103143 3.623611 2.448386 3.224288 2.158707 0.000000 6.563862 7.078689 6.601792 7.058967 8.565980 9.129618 8.783873 9.286208 8.968344 9.312345 10.342329 3.774264 2.034664 3.272733 1.095338 4.059889 3.623784 3.772312 2.172389 1.786376 0.000000 8.103257 9.150489 9.239870 8.859077 10.587395 10.673011 10.991405 11.576420 11.687006 11.387612 12.580317 5.356919 3.376398 2.172498 3.772423 2.562701 2.470000 1.095332 3.272742 4.005291 4.801040 0.000000 8.014946 8.726462 8.694472 8.320731 10.218424 10.414278 10.714927 11.012771 11.026673 10.734651 12.064740 5.089056 2.717638 2.158583 3.224022 2.470099 3.069049 1.103138 2.636612 3.925958 4.004812 1.786370 0.000000 8.270511 9.206556 9.058105 9.038458 10.702429 10.986529 11.004353 11.622234 11.545540 11.530614 12.663933 5.309801 2.833630 2.426192 2.426232 3.376407 2.717723 1.426099 1.426023 2.717920 3.376310 2.034711 2.082048 0.000000 8.378393 8.918112 8.587193 8.673030 10.444499 10.878830 10.811851 11.129069 10.905099 10.974557 12.210629 5.356920 2.717991 3.224417 2.158704 4.005439 3.926224 2.637037 1.103180 3.069189 2.469811 3.623886 2.448430 2.082221 0.000000 8.690984 9.451427 9.071497 9.402235 10.946608 11.415100 11.147168 11.758940 11.495843 11.760261 12.811132 5.773221 3.376324 3.772251 2.172405 4.800994 4.004929 3.272731 1.095352 2.469924 2.562546 4.059897 3.623565 2.034594 1.786310 0.000000 2.5811245 0.1686182 0.1650331 -10.54504 -10.54497 -10.54347 -10.25167 -10.24679 -10.24031 -10.23822 -10.14730 -10.13709 -10.13268 -7.81457 -5.78033 -5.77289 -5.77201 -1.37404 -1.09176 -1.04901 -0.80752 -0.75704 -0.74339 -0.74290 -0.73749 -0.72222 -0.69270 -0.66884 -0.60561 -0.57414 -0.53836 -0.52490 -0.51441 -0.50306 -0.50156 -0.47523 -0.43374 -0.42747 -0.40701 -0.39792 -0.39154 -0.38882 -0.36198 -0.36074 -0.33572 -0.31914 -0.31389 -0.30274 -0.27400 -0.26294 -0.15749 -0.14859 -0.03098 0.01267 0.01733 0.02625 0.03797 0.05654 0.06020 0.06199 0.07556 0.07956 0.09015 0.09487 0.10460 0.10504 0.10994 0.11168 0.11471 0.12232 0.13046 0.13259 0.15034 0.15278 0.15718 0.16921 0.17278 0.17828 0.18538 0.18982 0.21376 0.21772 0.22713 0.24279 0.25792 0.26256 0.28423 0.29024 0.29932 0.30201 0.31106 0.32156 0.32453 0.33107 0.33881 0.34990 0.35458 0.35560 0.36198 0.37981 0.38866 0.39180 0.39760 0.41266 0.41721 0.41749 0.42173 0.42729 0.43304 0.43822 0.45376 0.45434 0.45716 0.46822 0.47458 0.49265 0.49518 0.50102 0.51094 0.51728 0.53410 0.54720 0.55041 0.56876 0.57654 0.58762 0.59807 0.60631 0.63982 0.64378 0.67220 0.68427 0.71601 0.74084 0.76462 0.76874 0.77923 0.80801 0.83465 0.85622 0.87631 0.90740 0.94520 1.01969 1.05071 1.15506 1.16095 1.16700 1.17417 1.20536 1.24066 1.24399 1.26831 1.27161 1.28259 1.28408 1.28698 1.29682 1.32852 1.33580 1.33605 1.33949 1.35849 1.36508 1.38626 1.38874 1.39804 1.40194 1.41247 1.43203 1.43788 1.44162 1.45927 1.47336 1.49493 1.49892 1.52599 1.54781 1.55636 1.56439 1.57674 1.57948 1.62190 1.63093 1.65334 1.67328 1.69579 1.70350 1.74264 1.74463 1.75421 1.76201 1.76522 1.78891 1.80046 1.80747 1.81617 1.82144 1.83651 1.85320 1.85508 1.86654 1.90023 1.90490 1.92468 1.93068 1.93908 1.95376 1.95833 1.96863 2.00188 2.03269 2.03448 2.06776 2.07777 2.10030 2.11364 2.15362 2.20595 2.21090 2.23285 2.25781 2.28171 2.29466 2.33065 2.34004 2.35188 2.36035 2.40324 2.42832 2.43777 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0.27889 0.48101 0.11744 0.00832 0.00608 0.00732 0.27863 0.47997 0.10076 0.00592 0.00434 0.01169 1.99977 2.00080 1.19808 0.79222 0.11880 -0.01068 1.99437 1.99436 1.99432 1.53665 1.53257 1.55691 0.46297 0.46600 0.44571 0.04329 0.01289 0.04372 0.79192 1.17840 0.58623 0.92981 0.29882 0.55384 0.65164 0.70590 0.57844 0.65261 0.68875 0.14836 0.25817 0.33732 0.00221 0.00267 0.00334 0.00563 0.00300 0.85368 1.11807 0.54774 0.56100 0.12657 0.45680 0.40427 0.44498 0.45274 0.38165 0.41558 0.16007 0.06818 0.08124 0.01568 0.00663 0.01355 0.01421 0.00833 0.85367 1.11810 0.54908 0.55711 0.13729 0.35499 0.48069 0.46968 0.31377 0.48476 0.45042 0.03227 0.15966 0.07585 0.01196 0.01280 0.00743 0.01437 0.01172 0.27949 0.47372 0.08228 0.01386 0.00301 0.00354 0.27901 0.46759 0.09337 0.00436 0.01067 0.00436 0.85362 1.11819 0.54794 0.55834 0.16050 0.36413 0.48191 0.45832 0.32962 0.48960 0.43911 0.04053 0.16329 0.05215 0.01245 0.01338 0.00684 0.01402 0.01236 0.85363 1.11818 0.54792 0.55880 0.14463 0.46126 0.40849 0.43485 0.46526 0.38912 0.40354 0.15652 0.06950 0.03111 0.01676 0.00645 0.01305 0.01415 0.00854 0.27880 0.46971 0.10514 0.00414 0.01046 0.00495 0.27867 0.47168 0.08099 0.00380 0.01026 0.00636 0.27826 0.47169 0.07818 0.00368 0.01025 0.00654 0.27855 0.46998 0.10999 0.00393 0.01048 0.00507 0.79209 1.17820 0.58880 0.94487 0.27404 0.54512 0.64876 0.70690 0.56959 0.64869 0.69668 0.11755 0.23312 0.31430 0.00233 0.00284 0.00359 0.00575 0.00289 0.27864 0.47075 0.11245 0.00433 0.01046 0.00468 0.27832 0.47224 0.08007 0.01382 0.00295 0.00371 -5.1444 2.9476 12.4691 13.8070 -169.8218 -41.6578 65.5039 -16.6791 79.1894 111.5255 -121.1632 7.0008 114.1624 -16.6791 79.1894 111.5255 -3194.7702 -1562.3014 -398.1625 -683.1840 -1135.3514 -116.2839 451.0877 582.8767 383.8651 704.5521 -49200.5070 -28518.0693 -20514.5768 -23527.8102 -10920.3440 -15933.5209 -5430.2094 -1688.7713 -2258.5983 -13942.7009 -2376.3339 -242.6911 -245.2580 1676.9594 3581.5240 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.237 AuxInfo=1/0/N:2;5;8;14;15;18;19;12;13;24;1;3;4;6;7;9;10;11;16;17;20;21;22;23;25;26/rA:26nS0C0H0H0C0H0H0C0H0H0H0K0O0C0C0H0H0C0C0H0H0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:8.8358,7.0123,3.9406;9.738,8.6269,3.7365;9.0762,9.4602,3.9992;10.5871,8.6658,4.4281;10.2553,8.8446,2.3151;10.9083,8.0088,2.0466;9.4091,8.808,1.6225;11.0069,10.168,2.1515;10.3642,11.0219,2.3881;11.8758,10.2161,2.8156;11.3673,10.3008,1.1273;7.8444,7.0815,6.8162;6.9455,7.2201,9.4024;7.6899,6.7656,10.5484;5.6167,7.6185,9.7896;8.6975,6.525,10.2047;7.2235,5.8558,10.9449;7.7307,7.8432,11.6158;5.6756,8.6882,10.8641;5.0696,6.7419,10.1564;5.119,7.9959,8.8947;8.2279,7.4704,12.5122;8.2856,8.7154,11.2426;6.4111,8.2287,11.997;6.1379,9.5988,10.4577;4.6706,8.9318,11.2112; 0.000000 1.860789 0.000000 2.460325 1.096023 0.000000 2.457387 1.095806 1.760030 0.000000 2.830971 1.528175 2.145965 2.146355 0.000000 2.979085 2.146452 3.045538 2.491274 1.094100 0.000000 2.987684 2.147040 2.486866 3.046173 1.094117 1.751000 0.000000 4.227643 2.548991 2.764498 2.759695 1.530718 2.164067 2.163926 0.000000 4.563236 2.818945 2.587174 3.124556 2.181266 3.080891 2.529789 1.094657 0.000000 4.557562 2.818461 3.132066 2.581582 2.181123 2.529775 3.080678 1.094608 1.765525 0.000000 5.013700 3.502069 3.768730 3.765303 2.183566 2.511856 2.511649 1.093859 1.765191 1.765200 0.000000 3.042485 3.931698 3.887270 3.966711 5.401882 5.744153 5.692334 6.425489 6.440803 6.487085 7.425482 0.000000 5.783476 6.471498 6.225228 6.332074 7.989007 8.392474 8.313704 8.818255 8.680016 8.756201 9.875294 2.741554 0.000000 6.711004 7.352645 7.216320 7.032947 8.870780 9.175164 9.316549 9.648166 9.584317 9.445885 10.713473 3.748762 1.440121 0.000000 6.703821 7.392023 6.992079 7.385575 8.881884 9.386497 9.082841 9.689933 9.428898 9.724232 10.737765 3.753986 1.440205 2.366681 0.000000 6.284582 6.880293 6.875146 6.443791 8.369764 8.581557 8.909091 9.135599 9.170614 8.850166 10.187450 3.538295 2.048544 1.091512 3.295372 0.000000 7.279934 8.121737 8.041590 7.853530 9.622769 9.868716 10.019889 10.499192 10.477200 10.331606 11.546183 4.351335 2.077922 1.096580 2.650195 1.780003 0.000000 7.798752 8.168635 7.901780 7.778034 9.689108 10.084288 10.179039 10.281582 10.108917 10.012807 11.369835 4.861000 2.429775 1.517267 2.802598 2.159516 2.158037 0.000000 7.793036 8.204280 7.699879 8.096007 9.699693 10.275742 9.967981 10.320985 9.963557 10.274062 11.393073 4.865328 2.429918 2.802394 1.517360 3.774464 3.228802 2.345793 0.000000 7.272809 8.158562 7.832842 8.182704 9.633194 10.072875 9.794209 10.538879 10.329452 10.596304 11.569411 4.355685 2.077456 2.649482 1.096486 3.634660 2.458827 3.228622 2.157832 0.000000 6.271011 6.952734 6.462970 7.092184 8.390052 8.967264 8.482258 9.211748 8.888451 9.356249 10.231638 3.547479 2.048386 3.295172 1.091389 4.084857 3.634917 3.774827 2.160540 1.779622 0.000000 8.605308 8.979405 8.783486 8.505629 10.487035 10.816696 11.034839 11.060855 10.939537 10.717711 12.144196 5.722095 3.373087 2.154661 3.775275 2.537466 2.464217 1.090686 3.273142 4.006877 4.798767 0.000000 7.518192 7.645866 7.324451 7.192820 9.143132 9.588749 9.685911 9.600219 9.383159 9.282091 10.692544 4.738937 2.723605 2.153701 3.230658 2.458662 3.064967 1.099027 2.637404 3.926399 4.007232 1.779034 0.000000 8.500858 8.914178 8.519668 8.655487 10.435321 10.921648 10.814472 11.037032 10.759191 10.867902 12.124684 5.496473 2.834506 2.423669 2.424019 3.367884 2.719831 1.426674 1.426706 2.719866 3.368705 2.035013 2.078362 0.000000 7.512758 7.686337 7.096873 7.551240 9.155512 9.799516 9.454426 9.644893 9.219826 9.576348 10.718943 4.744440 2.724698 3.231698 2.153971 4.008022 3.927607 2.638306 1.099139 3.064952 2.459782 3.622033 2.451322 2.078789 0.000000 8.596232 9.035628 8.467710 9.004738 10.504130 11.124275 10.696310 11.124524 10.706664 11.137804 12.182160 5.728256 3.372895 3.774594 2.154235 4.798112 4.006230 3.273115 1.090771 2.463211 2.538327 4.059899 3.621568 2.034986 1.779233 0.000000 1.7341417 0.1738393 0.1678673 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-11. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 297 297 297 297 297 MxSgAt= 26 MxSgA2= 26. 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. NBasis= 301 RedAO= T EigKep= 1.50D-04 NBF= 301 NBsUse= 301 1.00D-06 EigRej= -1.00D+00 NBFU= 301 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-11. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 298 298 298 298 298 MxSgAt= 26 MxSgA2= 26. 1 -2.02396343e+00 1.15966411e+00 4.90572943e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 6 1 1 6 1 1 6 1 1 1 19 8 6 6 1 1 6 6 1 1 1 1 8 1 1 -0.000108139 -0.000111817 0.000124615 0.000023384 -0.000495507 -0.000060510 -0.000001817 0.000033084 0.000032991 -0.000017691 0.000056384 0.000055776 0.000014733 0.000347073 0.000054898 0.000007306 -0.000021836 0.000019755 -0.000002684 -0.000025077 0.000004051 0.000056215 -0.000015926 -0.000121883 -0.000015374 0.000015436 0.000013836 -0.000012514 0.000023199 0.000022619 0.000037899 0.000062698 -0.000066258 0.001519616 0.001074585 -0.005971853 0.001453061 0.001123811 -0.003087611 0.005030085 -0.006601537 0.006491449 -0.011923423 0.002708138 0.000822188 -0.001189627 -0.000154747 0.003065504 -0.000175709 0.001615450 0.001322185 0.002732867 -0.000490300 0.001670688 -0.001532984 0.002817818 -0.000673948 0.001657121 0.001752107 0.000924694 0.000594018 -0.001878060 0.002222318 -0.000400684 0.002288158 -0.002517449 -0.001015907 -0.002271486 -0.001208001 0.001171009 0.000163407 -0.000680560 -0.000918757 -0.002398395 -0.000811388 0.003017992 0.000383339 -0.001648105 0.011923423 0.002281808 (Enter /aplic/Gaussian/g16b01_iqtc04/g16/l716.exe) Closed 1 1 1 -1424.58240498810 -1424.58240643659 -0.000001448485 -1424.58240645122 -0.000000014632 -1424.58240645307 -0.000000001845 -1424.58240645336 -0.000000000296 -1424.58240645342 -0.000000000057 -1424.58240645 6 1.420224440879e+03 -4.892741750039e+03 1.284215091616e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 402653184 LenX= 402453431 LenY= 402356269 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) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -129.785597 -88.759675 -19.169889 -19.149996 -13.200774 -10.543109 -10.543070 -10.541574 -10.244081 -10.243936 -10.236286 -10.236264 -10.147344 -10.137334 -10.132843 -7.814154 -5.779922 -5.772474 -5.771567 -1.371605 -1.081957 -1.043370 -0.805146 -0.757011 -0.740742 -0.740655 -0.735093 -0.721355 -0.687732 -0.668828 -0.602599 -0.574250 -0.533911 -0.524701 -0.507901 -0.501464 -0.499223 -0.471808 -0.433749 -0.425333 -0.403052 -0.396046 -0.391617 -0.387659 -0.361994 -0.360756 -0.333104 -0.315245 -0.313979 -0.302808 -0.271635 -0.262831 -0.157145 -0.148117 -0.031509 0.016257 0.016829 0.027985 0.039739 0.051701 0.056114 0.065073 0.073019 0.083304 0.094621 0.098322 0.104299 0.106608 0.110118 0.112128 0.112730 0.120897 0.123988 0.131274 0.150771 0.152940 0.162847 0.175990 0.176666 0.176977 0.182057 0.195280 0.206218 0.214854 0.223125 0.238676 0.257612 0.262588 0.276224 0.297292 0.297636 0.305600 0.309179 0.321663 0.322238 0.327968 0.342811 0.349917 0.356304 0.356406 0.359079 0.388467 0.389620 0.396907 0.401943 0.411744 0.416809 0.417734 0.421312 0.425099 0.435817 0.437783 0.453555 0.453697 0.458893 0.464821 0.473956 0.494067 0.497915 0.498095 0.510070 0.516272 0.530701 0.547384 0.555108 0.565647 0.582774 0.588068 0.597572 0.605523 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9D+1 9D-1 9D+2 9D-2 9 H 1S 2S 3S 4PX 4PY 4PZ 10 H 1S 2S 3S 4PX 4PY 4PZ 11 H 1S 2S 3S 4PX 4PY 4PZ 12 K 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 13 O 1S 2S 3S 4S 5S 6PX 6PY 6PZ 7PX 7PY 7PZ 8PX 8PY 8PZ 9D 0 9D+1 9D-1 9D+2 9D-2 14 C 1S 2S 3S 4S 5S 6PX 6PY 6PZ 7PX 7PY 7PZ 8PX 8PY 8PZ 9D 0 9D+1 9D-1 9D+2 9D-2 15 C 1S 2S 3S 4S 5S 6PX 6PY 6PZ 7PX 7PY 7PZ 8PX 8PY 8PZ 9D 0 9D+1 9D-1 9D+2 9D-2 16 H 1S 2S 3S 4PX 4PY 4PZ 17 H 1S 2S 3S 4PX 4PY 4PZ 18 C 1S 2S 3S 4S 5S 6PX 6PY 6PZ 7PX 7PY 7PZ 8PX 8PY 8PZ 9D 0 9D+1 9D-1 9D+2 9D-2 19 C 1S 2S 3S 4S 5S 6PX 6PY 6PZ 7PX 7PY 7PZ 8PX 8PY 8PZ 9D 0 9D+1 9D-1 9D+2 9D-2 20 H 1S 2S 3S 4PX 4PY 4PZ 21 H 1S 2S 3S 4PX 4PY 4PZ 22 H 1S 2S 3S 4PX 4PY 4PZ 23 H 1S 2S 3S 4PX 4PY 4PZ 24 O 1S 2S 3S 4S 5S 6PX 6PY 6PZ 7PX 7PY 7PZ 8PX 8PY 8PZ 9D 0 9D+1 9D-1 9D+2 9D-2 25 H 1S 2S 3S 4PX 4PY 4PZ 26 H 1S 2S 3S 4PX 4PY 4PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 1 S 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10D 0|10D+1|10D-1|10D+2|10D-2|2 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|3 H 1S|2S|3S|4PX|4PY|4PZ|4 H 1S|2S|3S|4PX|4PY|4PZ|5 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|6 H 1S|2S|3S|4PX|4PY|4PZ|7 H 1S|2S|3S|4PX|4PY|4PZ|8 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|9 H 1S|2S|3S|4PX|4PY|4PZ|10 H 1S|2S|3S|4PX|4PY|4PZ|11 H 1S|2S|3S|4PX|4PY|4PZ|12 K 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|13 O 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|14 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|15 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|16 H 1S|2S|3S|4PX|4PY|4PZ|17 H 1S|2S|3S|4PX|4PY|4PZ|18 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|19 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|20 H 1S|2S|3S|4PX|4PY|4PZ|21 H 1S|2S|3S|4PX|4PY|4PZ|22 H 1S|2S|3S|4PX|4PY|4PZ|23 H 1S|2S|3S|4PX|4PY|4PZ|24 O 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|25 H 1S|2S|3S|4PX|4PY|4PZ|26 H 1S|2S|3S|4PX|4PY|4PZ 2.01007 0.47202 1.48739 1.07316 0.84785 1.95444 1.95072 1.95549 0.33917 0.28542 0.35126 0.75628 0.62347 0.81294 0.65566 0.40758 0.72466 0.00625 0.00149 0.00370 0.00808 0.01319 0.85363 1.11836 0.53596 0.60985 0.08596 0.43960 0.40708 0.44453 0.44975 0.45209 0.43019 0.13918 0.12497 0.13663 0.00849 0.01092 0.00568 0.00617 0.00884 0.28186 0.48095 0.12453 0.00772 0.00874 0.00465 0.28179 0.48001 0.12233 0.00914 0.00432 0.00763 0.85350 1.11817 0.54386 0.54565 0.07682 0.45132 0.44027 0.44318 0.44502 0.42890 0.43220 0.13400 0.08365 0.09096 0.00906 0.01048 0.00510 0.00574 0.01006 0.28077 0.47509 0.13110 0.00703 0.00962 0.00445 0.28080 0.47529 0.13190 0.00967 0.00400 0.00742 0.85342 1.11840 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0.55370 0.13802 0.37624 0.46176 0.47082 0.35019 0.45089 0.45543 0.05136 0.08066 0.12091 0.00738 0.01197 0.01203 0.01306 0.01484 0.85363 1.11816 0.54848 0.55371 0.13823 0.45148 0.45268 0.40458 0.45103 0.44141 0.36406 0.14810 0.05606 0.04874 0.01189 0.01236 0.01731 0.01018 0.00751 0.28008 0.46610 0.10123 0.00493 0.00989 0.00488 0.28042 0.47449 0.08611 0.00512 0.00521 0.01035 0.27981 0.47209 0.07924 0.00485 0.00500 0.01076 0.28011 0.47182 0.11566 0.00486 0.00982 0.00488 0.79208 1.17821 0.58857 0.94468 0.27345 0.55230 0.72818 0.62052 0.57573 0.71279 0.62678 0.12206 0.32205 0.22242 0.00414 0.00544 0.00268 0.00295 0.00210 0.28008 0.47193 0.11563 0.00490 0.01025 0.00440 0.27979 0.47213 0.07938 0.01234 0.00438 0.00388 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S C H H C H H C H H H K O C C H H C C H H H H O H H -0.740317 -0.267883 0.091550 0.094778 -0.127948 0.091945 0.090911 -0.377593 0.100320 0.101256 0.118902 0.811417 -0.408747 -0.092953 -0.093009 0.137635 0.132852 -0.089539 -0.089626 0.132892 0.138308 0.148244 0.112854 -0.277148 0.112809 0.148090 -0.00000 -1.71602162e+00 2.62603996e-01 5.15526822e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3617 0.6675 13.1034 13.8264 -151.5651 -74.8792 60.5678 -27.2082 85.9962 94.3901 -96.2729 -19.5870 115.8599 -27.2082 85.9962 94.3901 -2873.8151 -1907.9956 -545.1208 -869.1953 -1122.2659 -0.0966 416.0751 332.8391 108.1730 610.3768 -44181.0203 -31628.5720 -22531.6285 -22162.3567 -9051.9962 -17921.2262 -8393.2641 -2893.9237 -5692.6662 -14583.1706 -2143.4954 -3524.4979 -382.9916 29.6942 2023.5214 0 -1424.5824065 9.823E-9 4.542E-6 -71.5765516,-14.5624772,86.1390288,-20.2286023,63.9360612,70.1767379 C01 [X(C7H15K1O2S1)] -1.7160216 0.262604 5.1552682 -0.000010752 0.000001898 -0.000001671 -0.000003905 0.000001275 -0.000002991 -0.000002895 0.000002890 0.000000288 -0.000003764 -0.000000541 -0.000003999 -0.000005179 0.000002310 -0.000001218 -0.000009137 0.000001725 -0.000005120 -0.000006846 0.000007957 -0.000000563 -0.000002994 0.000001689 -0.000001255 -0.000001191 0.000003353 0.000001502 -0.000002573 -0.000001862 -0.000003301 -0.000004775 0.000002425 -0.000001822 -0.000003901 0.000002444 -0.000001955 0.000001393 -0.000003240 0.000000182 -0.000001342 -0.000005459 -0.000004117 -0.000001882 0.000004353 -0.000002128 -0.000000141 -0.000004344 -0.000001361 0.000001189 -0.000004038 -0.000000726 0.000008400 -0.000004651 0.000001259 0.000005351 0.000002002 0.000001138 0.000001623 0.000004189 0.000002275 0.000000082 0.000005409 0.000006827 0.000005045 -0.000009424 -0.000002243 0.000007274 -0.000005194 0.000002878 0.000012462 -0.000006447 0.000005646 0.000007669 -0.000000426 0.000005156 0.000010786 0.000001708 0.000007321 187.237 AuxInfo=1/0/N:2;5;8;14;15;18;19;12;13;24;1;3;4;6;7;9;10;11;16;17;20;21;22;23;25;26/rA:26nS0C0H0H0C0H0H0C0H0H0H0K0O0C0C0H0H0C0C0H0H0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:8.8358,7.0123,3.9406;9.738,8.6269,3.7365;9.0762,9.4602,3.9992;10.5871,8.6658,4.4281;10.2553,8.8446,2.3151;10.9083,8.0088,2.0466;9.4091,8.808,1.6225;11.0069,10.168,2.1515;10.3642,11.0219,2.3881;11.8758,10.2161,2.8156;11.3673,10.3008,1.1273;7.8444,7.0815,6.8162;6.9455,7.2201,9.4024;7.6899,6.7656,10.5484;5.6167,7.6185,9.7896;8.6975,6.525,10.2047;7.2235,5.8558,10.9449;7.7307,7.8432,11.6158;5.6756,8.6882,10.8641;5.0696,6.7419,10.1564;5.119,7.9959,8.8947;8.2279,7.4704,12.5122;8.2856,8.7154,11.2426;6.4111,8.2287,11.997;6.1379,9.5988,10.4577;4.6706,8.9318,11.2112; Gaussian 16 GINC-G4NODEN7 G1JESUS TEXT EM64L-G16RevB.01 RB3LYP TZVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/TZVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 187.237 AuxInfo=1/0/N:2;5;8;14;15;18;19;12;13;24;1;3;4;6;7;9;10;11;16;17;20;21;22;23;25;26/rA:26nS0C0H0H0C0H0H0C0H0H0H0K0O0C0C0H0H0C0C0H0H0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:8.8358,7.0123,3.9406;9.738,8.6269,3.7365;9.0762,9.4602,3.9992;10.5871,8.6658,4.4281;10.2553,8.8446,2.3151;10.9083,8.0088,2.0466;9.4091,8.808,1.6225;11.0069,10.168,2.1515;10.3642,11.0219,2.3881;11.8758,10.2161,2.8156;11.3673,10.3008,1.1273;7.8444,7.0815,6.8162;6.9455,7.2201,9.4024;7.6899,6.7656,10.5484;5.6167,7.6185,9.7896;8.6975,6.525,10.2047;7.2235,5.8558,10.9449;7.7307,7.8432,11.6158;5.6756,8.6882,10.8641;5.0696,6.7419,10.1564;5.119,7.9959,8.8947;8.2279,7.4704,12.5122;8.2856,8.7154,11.2426;6.4111,8.2287,11.997;6.1379,9.5988,10.4577;4.6706,8.9318,11.2112; TEXT Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 32 12 1 1 12 1 1 12 1 1 1 39 16 12 12 1 1 12 12 1 1 1 1 16 1 1 31.9720718 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 38.9637079 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 0 1 1 0 1 1 0 1 1 1 3 0 0 0 1 1 0 0 1 1 1 1 0 1 1 13.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 22.4200000 5.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /aplic/Gaussian/g16b01_iqtc04/g16/l101.exe) Structure from the checkpoint file: "/scratch/2803903.1.iqtc04.q/Gau-25145.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 2 5 5 5 8 8 8 12 12 13 13 14 14 14 15 15 15 18 18 18 19 19 19 2 12 3 4 5 6 7 8 9 10 11 13 14 14 15 16 17 18 19 20 21 22 23 24 24 25 26 1.8608 3.0425 1.096 1.0958 1.5282 1.0941 1.0941 1.5307 1.0947 1.0946 1.0939 2.7416 3.7488 1.4401 1.4402 1.0915 1.0966 1.5173 1.5174 1.0965 1.0914 1.0907 1.099 1.4267 1.4267 1.0991 1.0908 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 2 1 1 1 3 3 4 2 2 2 6 6 7 5 5 5 9 9 10 1 12 14 12 12 13 13 13 16 16 17 13 13 13 19 19 20 14 14 14 22 22 23 15 15 15 24 24 25 18 1 2 2 2 2 2 2 5 5 5 5 5 5 8 8 8 8 8 8 12 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 24 12 3 4 5 4 5 5 6 7 8 7 8 8 9 10 11 10 11 11 14 15 15 16 17 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 24 25 26 25 26 26 19 103.9987 109.9151 109.7106 112.9384 106.8343 108.6022 108.6448 108.7501 108.7948 112.8795 106.2975 109.9532 109.9412 111.2856 111.2771 111.5185 107.5003 107.5242 107.5286 162.2702 124.7583 110.5049 70.5496 116.5774 107.2293 109.2505 110.4625 108.8775 110.6856 110.2646 110.4623 109.2131 107.2183 110.2475 110.7683 108.8591 110.3481 109.7774 110.7903 108.6716 107.123 110.0736 110.8072 109.7857 110.3026 110.099 107.1139 108.675 110.5932 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A50 A51 A52 A53 1 12 1 12 12 14 12 14 13 18 13 18 16 16 16 16 -1 -1 -2 -2 180.6598 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.2352 177.4527 126.265 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 12 12 12 2 2 1 1 1 3 3 3 4 4 4 2 2 2 6 6 6 7 7 7 1 1 1 1 1 15 15 15 12 12 12 14 14 14 13 13 13 16 16 16 17 17 17 13 13 13 20 20 20 21 21 21 14 22 23 15 25 26 1 1 1 1 1 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 19 19 19 2 2 2 12 13 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 14 14 18 18 18 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 24 24 24 24 24 24 3 4 5 14 15 6 7 8 6 7 8 6 7 8 9 10 11 9 10 11 9 10 11 16 17 22 23 24 16 17 18 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 24 25 26 24 25 26 24 25 26 19 19 19 18 18 18 -55.025 62.1681 -176.4743 -84.5399 97.608 -57.2385 58.1383 -179.5418 -179.4271 -64.0503 58.2696 64.7202 -179.903 -57.5831 -59.9573 59.9139 179.9782 178.4166 -61.7122 58.352 61.7176 -178.4112 -58.3469 4.5054 -97.4414 -67.0356 36.69 143.7514 -177.2857 64.8676 -56.5913 -129.6979 108.8889 -8.9099 56.563 -64.8502 177.351 175.6389 -64.6116 57.169 -65.7527 53.9968 175.7773 54.7825 174.532 -63.6875 -57.1197 64.7093 -175.5602 63.6786 -174.4923 -54.7618 -175.7666 -53.9376 65.793 -57.6279 -178.0364 63.9788 57.6091 -64.0362 177.9664 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00018 0.00072 0.00133 0.00197 0.00227 0.00357 0.00523 0.00602 0.00736 0.00904 0.01409 0.01969 0.02489 0.02866 0.03541 0.03645 0.03784 0.03859 0.04075 0.04263 0.04389 0.04543 0.04578 0.04589 0.04874 0.04993 0.05410 0.06643 0.07057 0.07079 0.07681 0.08132 0.08672 0.09184 0.09714 0.10098 0.10167 0.10357 0.11757 0.12008 0.13210 0.13618 0.15750 0.16600 0.17350 0.17828 0.19173 0.21708 0.22968 0.24277 0.24832 0.27098 0.27628 0.27672 0.29724 0.29894 0.31014 0.31437 0.32457 0.32473 0.32539 0.32613 0.32760 0.32891 0.32940 0.33484 0.33571 0.33990 0.34026 0.34226 0.34637 0.35793 Angle between quadratic step and forces= 83.90 degrees. 1 2 0.00043247 0.00000020 0.00000016 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 3.51638 5.74946 2.07118 2.07077 2.88783 2.06755 2.06758 2.89264 2.06860 2.06851 2.06709 5.18079 7.08413 2.72143 2.72159 2.06266 2.07224 2.86722 2.86739 2.07206 2.06243 2.06110 2.07686 2.69602 2.69608 2.07707 2.06126 1.81512 1.91838 1.91481 1.97115 1.86461 1.89547 1.89621 1.89805 1.89883 1.97012 1.85524 1.91905 1.91884 1.94230 1.94215 1.94636 1.87623 1.87665 1.87673 2.83215 2.17744 1.92867 1.23132 2.03466 1.87150 1.90678 1.92793 1.90027 1.93183 1.92448 1.92793 1.90613 1.87131 1.92418 1.93327 1.89995 1.92594 1.91598 1.93366 1.89668 1.86965 1.92115 1.93395 1.91612 1.92514 1.92159 1.86949 1.89674 1.93022 3.15311 3.16315 3.09713 2.20374 -0.96037 1.08504 -3.08006 -1.47550 1.70358 -0.99900 1.01471 -3.13360 -3.13159 -1.11789 1.01700 1.12958 -3.13990 -1.00501 -1.04645 1.04569 3.14121 3.11396 -1.07708 1.01844 1.07718 -3.11386 -1.01835 0.07863 -1.70067 -1.16999 0.64036 2.50894 -3.09422 1.13215 -0.98770 -2.26365 1.90047 -0.15551 0.98721 -1.13185 3.09536 3.06548 -1.12768 0.99779 -1.14760 0.94242 3.06789 0.95614 3.04616 -1.11156 -0.99693 1.12939 -3.06410 1.11140 -3.04547 -0.95577 -3.06771 -0.94139 1.14830 -1.00580 -3.10732 1.11664 1.00547 -1.11764 3.10610 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00003 -0.00005 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00016 -0.00002 0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 0.00003 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00003 -0.00000 -0.00003 -0.00002 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00002 0.00004 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00031 -0.00005 0.00030 0.00007 -0.00033 -0.00034 -0.00032 -0.00096 -0.00037 0.00005 0.00006 0.00004 0.00007 0.00008 0.00006 0.00008 0.00009 0.00007 0.00007 0.00008 0.00008 0.00005 0.00006 0.00006 0.00006 0.00006 0.00006 0.00058 0.00059 0.00100 0.00109 0.00111 0.00007 0.00006 0.00005 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00006 -0.00005 -0.00004 -0.00006 -0.00005 -0.00003 -0.00009 -0.00008 -0.00007 -0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00000 0.00001 0.00004 0.00005 0.00003 0.00002 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00003 -0.00005 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00016 -0.00002 0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 0.00003 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00003 -0.00000 -0.00003 -0.00002 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00002 0.00004 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00031 -0.00005 0.00030 0.00007 -0.00033 -0.00034 -0.00032 -0.00096 -0.00037 0.00005 0.00006 0.00004 0.00007 0.00008 0.00006 0.00008 0.00009 0.00007 0.00007 0.00008 0.00008 0.00005 0.00006 0.00006 0.00006 0.00006 0.00006 0.00058 0.00059 0.00100 0.00109 0.00111 0.00007 0.00006 0.00005 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00006 -0.00005 -0.00004 -0.00006 -0.00005 -0.00003 -0.00009 -0.00008 -0.00007 -0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00000 0.00001 0.00004 0.00005 0.00003 0.00002 0.00002 3.51639 5.74948 2.07118 2.07077 2.88783 2.06755 2.06758 2.89264 2.06860 2.06851 2.06709 5.18082 7.08409 2.72143 2.72160 2.06265 2.07224 2.86723 2.86739 2.07205 2.06242 2.06110 2.07686 2.69601 2.69610 2.07707 2.06125 1.81496 1.91836 1.91483 1.97118 1.86461 1.89545 1.89620 1.89806 1.89882 1.97011 1.85525 1.91905 1.91882 1.94230 1.94216 1.94636 1.87624 1.87665 1.87673 2.83182 2.17747 1.92869 1.23130 2.03464 1.87151 1.90680 1.92796 1.90027 1.93180 1.92446 1.92793 1.90612 1.87133 1.92418 1.93327 1.89995 1.92591 1.91602 1.93365 1.89668 1.86964 1.92114 1.93395 1.91613 1.92515 1.92159 1.86947 1.89674 1.93022 3.15279 3.16310 3.09743 2.20381 -0.96070 1.08470 -3.08038 -1.47646 1.70322 -0.99895 1.01477 -3.13356 -3.13152 -1.11781 1.01705 1.12966 -3.13981 -1.00495 -1.04638 1.04577 3.14129 3.11401 -1.07703 1.01849 1.07723 -3.11381 -1.01829 0.07922 -1.70008 -1.16899 0.64145 2.51004 -3.09415 1.13221 -0.98766 -2.26370 1.90044 -0.15554 0.98717 -1.13188 3.09533 3.06542 -1.12774 0.99775 -1.14766 0.94238 3.06786 0.95605 3.04608 -1.11162 -0.99693 1.12940 -3.06409 1.11138 -3.04547 -0.95577 -3.06773 -0.94140 1.14830 -1.00579 -3.10728 1.11669 1.00550 -1.11762 3.10612 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001514 0.000432 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.058763e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 2 2 5 5 5 8 8 8 12 12 13 13 14 14 14 15 15 15 18 18 18 19 19 19 2 12 3 4 5 6 7 8 9 10 11 13 14 14 15 16 17 18 19 20 21 22 23 24 24 25 26 1.8608 3.0425 1.096 1.0958 1.5282 1.0941 1.0941 1.5307 1.0947 1.0946 1.0939 2.7416 3.7488 1.4401 1.4402 1.0915 1.0966 1.5173 1.5174 1.0965 1.0914 1.0907 1.099 1.4267 1.4267 1.0991 1.0908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 2 1 1 1 3 3 4 2 2 2 6 6 7 5 5 5 9 9 10 1 12 14 12 12 13 13 13 16 16 17 13 13 13 19 19 20 14 14 14 22 22 23 15 15 15 24 24 25 18 1 2 2 2 2 2 2 5 5 5 5 5 5 8 8 8 8 8 8 12 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 24 12 3 4 5 4 5 5 6 7 8 7 8 8 9 10 11 10 11 11 14 15 15 16 17 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 24 25 26 25 26 26 19 103.9987 109.9151 109.7106 112.9384 106.8343 108.6022 108.6448 108.7501 108.7948 112.8795 106.2975 109.9532 109.9412 111.2856 111.2771 111.5185 107.5003 107.5242 107.5286 162.2702 124.7583 110.5049 70.5496 116.5774 107.2293 109.2505 110.4625 108.8775 110.6856 110.2646 110.4623 109.2131 107.2183 110.2475 110.7683 108.8591 110.3481 109.7774 110.7903 108.6716 107.123 110.0736 110.8072 109.7857 110.3026 110.099 107.1139 108.675 110.5932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A50 A51 A52 1 12 1 12 14 12 13 18 13 16 16 16 -1 -1 -2 180.6598 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.2352 177.4527 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 12 12 12 2 2 1 1 1 3 3 3 4 4 4 2 2 2 6 6 6 7 7 7 1 1 1 1 1 15 15 15 12 12 12 14 14 14 13 13 13 16 16 16 17 17 17 13 13 13 20 20 20 21 21 21 14 22 23 15 25 1 1 1 1 1 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 19 19 2 2 2 12 13 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 14 14 18 18 18 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 24 24 24 24 24 3 4 5 14 15 6 7 8 6 7 8 6 7 8 9 10 11 9 10 11 9 10 11 16 17 22 23 24 16 17 18 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 24 25 26 24 25 26 24 25 26 19 19 19 18 18 -55.025 62.1681 -176.4743 -84.5399 97.608 -57.2385 58.1383 -179.5418 -179.4271 -64.0503 58.2696 64.7202 -179.903 -57.5831 -59.9573 59.9139 179.9782 178.4166 -61.7122 58.352 61.7176 -178.4112 -58.3469 4.5054 -97.4414 -67.0356 36.69 143.7514 -177.2857 64.8676 -56.5913 -129.6979 108.8889 -8.9099 56.563 -64.8502 177.351 175.6389 -64.6116 57.169 -65.7527 53.9968 175.7773 54.7825 174.532 -63.6875 -57.1197 64.7093 -175.5602 63.6786 -174.4923 -54.7618 -175.7666 -53.9376 65.793 -57.6279 -178.0364 63.9788 57.6091 -64.0362 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 26 26 26 1.00e+00 60 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=131 Grimme-D3 -0.0211170961 PCM SMD-Coulomb. Total charges None Matrix inversion 1,4-Dioxane 2.209900 2.023222 0.000000 1.860789 0.000000 2.460325 1.096023 0.000000 2.457387 1.095806 1.760030 0.000000 2.830971 1.528175 2.145965 2.146355 0.000000 2.979085 2.146452 3.045538 2.491274 1.094100 0.000000 2.987684 2.147040 2.486866 3.046173 1.094117 1.751000 0.000000 4.227643 2.548991 2.764498 2.759695 1.530718 2.164067 2.163926 0.000000 4.563236 2.818945 2.587174 3.124556 2.181266 3.080891 2.529789 1.094657 0.000000 4.557562 2.818461 3.132066 2.581582 2.181123 2.529775 3.080678 1.094608 1.765525 0.000000 5.013700 3.502069 3.768730 3.765303 2.183566 2.511856 2.511649 1.093859 1.765191 1.765200 0.000000 3.042485 3.931698 3.887270 3.966711 5.401882 5.744153 5.692334 6.425489 6.440803 6.487085 7.425482 0.000000 5.783476 6.471498 6.225228 6.332074 7.989007 8.392474 8.313704 8.818255 8.680016 8.756201 9.875294 2.741554 0.000000 6.711004 7.352645 7.216320 7.032947 8.870780 9.175164 9.316549 9.648166 9.584317 9.445885 10.713473 3.748762 1.440121 0.000000 6.703821 7.392023 6.992079 7.385575 8.881884 9.386497 9.082841 9.689933 9.428898 9.724232 10.737765 3.753986 1.440205 2.366681 0.000000 6.284582 6.880293 6.875146 6.443791 8.369764 8.581557 8.909091 9.135599 9.170614 8.850166 10.187450 3.538295 2.048544 1.091512 3.295372 0.000000 7.279934 8.121737 8.041590 7.853530 9.622769 9.868716 10.019889 10.499192 10.477200 10.331606 11.546183 4.351335 2.077922 1.096580 2.650195 1.780003 0.000000 7.798752 8.168635 7.901780 7.778034 9.689108 10.084288 10.179039 10.281582 10.108917 10.012807 11.369835 4.861000 2.429775 1.517267 2.802598 2.159516 2.158037 0.000000 7.793036 8.204280 7.699879 8.096007 9.699693 10.275742 9.967981 10.320985 9.963557 10.274062 11.393073 4.865328 2.429918 2.802394 1.517360 3.774464 3.228802 2.345793 0.000000 7.272809 8.158562 7.832842 8.182704 9.633194 10.072875 9.794209 10.538879 10.329452 10.596304 11.569411 4.355685 2.077456 2.649482 1.096486 3.634660 2.458827 3.228622 2.157832 0.000000 6.271011 6.952734 6.462970 7.092184 8.390052 8.967264 8.482258 9.211748 8.888451 9.356249 10.231638 3.547479 2.048386 3.295172 1.091389 4.084857 3.634917 3.774827 2.160540 1.779622 0.000000 8.605308 8.979405 8.783486 8.505629 10.487035 10.816696 11.034839 11.060855 10.939537 10.717711 12.144196 5.722095 3.373087 2.154661 3.775275 2.537466 2.464217 1.090686 3.273142 4.006877 4.798767 0.000000 7.518192 7.645866 7.324451 7.192820 9.143132 9.588749 9.685911 9.600219 9.383159 9.282091 10.692544 4.738937 2.723605 2.153701 3.230658 2.458662 3.064967 1.099027 2.637404 3.926399 4.007232 1.779034 0.000000 8.500858 8.914178 8.519668 8.655487 10.435321 10.921648 10.814472 11.037032 10.759191 10.867902 12.124684 5.496473 2.834506 2.423669 2.424019 3.367884 2.719831 1.426674 1.426706 2.719866 3.368705 2.035013 2.078362 0.000000 7.512758 7.686337 7.096873 7.551240 9.155512 9.799516 9.454426 9.644893 9.219826 9.576348 10.718943 4.744440 2.724698 3.231698 2.153971 4.008022 3.927607 2.638306 1.099139 3.064952 2.459782 3.622033 2.451322 2.078789 0.000000 8.596232 9.035628 8.467710 9.004738 10.504130 11.124275 10.696310 11.124524 10.706664 11.137804 12.182160 5.728256 3.372895 3.774594 2.154235 4.798112 4.006230 3.273115 1.090771 2.463211 2.538327 4.059899 3.621568 2.034986 1.779233 0.000000 1.7341417 0.1738393 0.1678673 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. NBasis= 301 RedAO= T EigKep= 1.50D-04 NBF= 301 NBsUse= 301 1.00D-06 EigRej= -1.00D+00 NBFU= 301 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-11. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 298 298 298 298 298 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -1424.58240645343 -1424.58240645 1 1.420224443638e+03 -4.892741728306e+03 1.284215067123e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 402653184 LenX= 402453431 LenY= 402356269 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= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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. 8127 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 402653184 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= 710000000 NMat= 78 IRICut= 195 DoRegI=T DoRafI=T ISym2E= 0 IDoP0=3 IntGTp=3. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.65D-12 1.23D-08 XBig12= 1.23D+02 5.88D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.65D-12 1.23D-08 XBig12= 1.16D+01 9.48D-01. 78 vectors produced by pass 2 Test12= 1.65D-12 1.23D-08 XBig12= 1.82D-01 1.45D-01. 78 vectors produced by pass 3 Test12= 1.65D-12 1.23D-08 XBig12= 7.74D-04 5.13D-03. 77 vectors produced by pass 4 Test12= 1.65D-12 1.23D-08 XBig12= 1.61D-06 1.46D-04. 22 vectors produced by pass 5 Test12= 1.65D-12 1.23D-08 XBig12= 1.48D-09 4.42D-06. 3 vectors produced by pass 6 Test12= 1.65D-12 1.23D-08 XBig12= 1.38D-12 1.28D-07. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 414 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 147.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -129.785597 -88.759676 -19.169889 -19.149996 -13.200774 -10.543109 -10.543070 -10.541574 -10.244081 -10.243936 -10.236287 -10.236264 -10.147344 -10.137334 -10.132843 -7.814155 -5.779922 -5.772474 -5.771567 -1.371605 -1.081957 -1.043370 -0.805146 -0.757011 -0.740742 -0.740655 -0.735093 -0.721355 -0.687732 -0.668828 -0.602599 -0.574250 -0.533911 -0.524701 -0.507901 -0.501464 -0.499223 -0.471808 -0.433749 -0.425333 -0.403052 -0.396046 -0.391617 -0.387659 -0.361994 -0.360756 -0.333104 -0.315245 -0.313978 -0.302807 -0.271635 -0.262831 -0.157145 -0.148117 -0.031509 0.016257 0.016829 0.027985 0.039739 0.051701 0.056114 0.065073 0.073019 0.083304 0.094621 0.098322 0.104299 0.106608 0.110118 0.112128 0.112730 0.120897 0.123988 0.131274 0.150771 0.152940 0.162847 0.175990 0.176666 0.176977 0.182057 0.195280 0.206218 0.214854 0.223125 0.238676 0.257612 0.262588 0.276224 0.297292 0.297636 0.305600 0.309179 0.321663 0.322238 0.327968 0.342811 0.349917 0.356303 0.356406 0.359079 0.388467 0.389620 0.396907 0.401943 0.411744 0.416808 0.417734 0.421312 0.425099 0.435817 0.437783 0.453555 0.453697 0.458893 0.464821 0.473956 0.494067 0.497915 0.498095 0.510070 0.516272 0.530701 0.547384 0.555108 0.565647 0.582774 0.588068 0.597572 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-0.00236 -0.00072 0.04745 0.05649 -0.00122 0.00114 -0.00818 0.05003 -0.16766 0.01547 -0.08405 -0.06574 0.00047 0.15034 -0.28389 0.00563 -0.00169 0.08571 -0.20317 -0.01354 -0.00268 -0.09746 -0.01890 0.00567 0.00226 0.01750 -0.04448 -0.03616 -0.16584 -0.04312 0.00362 0.03003 -0.15280 -0.15175 0.05707 -0.03025 -0.00009 -0.07123 0.20581 -0.00214 0.00287 0.00166 0.17599 -0.15327 0.00906 -0.00024 0.00036 -0.00367 -0.14016 0.12896 -0.06687 0.00570 -0.03451 0.00894 -0.04815 0.37967 -0.05043 0.22283 -0.00337 0.04439 -0.00875 0.32154 -0.00233 0.00412 -0.28108 -0.00790 0.32841 -0.02930 0.00006 0.11036 0.09370 -0.00658 0.09590 -0.01237 -0.11941 -0.00562 -0.01750 0.22204 -0.03066 -0.00074 0.04988 0.10761 0.04449 -0.05919 -0.00875 -0.01006 0.00392 -0.24129 0.19598 -0.14348 -0.14027 0.00100 0.00032 0.09909 -0.01763 0.02944 0.00409 -0.00567 -0.00650 0.02842 -0.06907 0.16333 -0.00166 0.25093 0.14983 -0.19468 0.05641 -0.11947 -0.12675 -0.00791 -0.01570 -0.01055 0.00016 -0.13153 -0.05833 -0.23911 0.18067 0.02293 -0.00007 0.16798 0.07904 -0.13285 -0.02365 -0.01406 -0.01167 -0.08665 0.00772 0.12378 -0.16729 -0.07265 0.01775 0.15404 0.00464 -0.21390 0.00021 -0.02822 0.01687 0.00104 0.03016 -0.00013 -0.00066 -0.01819 -0.00959 0.01046 1 S 1S 2S 3S 4S 5S 6PX 6PY 6PZ 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10D 0 10D+1 10D-1 10D+2 10D-2 2 C 1S 2S 3S 4S 5S 6PX 6PY 6PZ 7PX 7PY 7PZ 8PX 8PY 8PZ 9D 0 9D+1 9D-1 9D+2 9D-2 3 H 1S 2S 3S 4PX 4PY 4PZ 4 H 1S 2S 3S 4PX 4PY 4PZ 5 C 1S 2S 3S 4S 5S 6PX 6PY 6PZ 7PX 7PY 7PZ 8PX 8PY 8PZ 9D 0 9D+1 9D-1 9D+2 9D-2 6 H 1S 2S 3S 4PX 4PY 4PZ 7 H 1S 2S 3S 4PX 4PY 4PZ 8 C 1S 2S 3S 4S 5S 6PX 6PY 6PZ 7PX 7PY 7PZ 8PX 8PY 8PZ 9D 0 9D+1 9D-1 9D+2 9D-2 9 H 1S 2S 3S 4PX 4PY 4PZ 10 H 1S 2S 3S 4PX 4PY 4PZ 11 H 1S 2S 3S 4PX 4PY 4PZ 12 K 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 13 O 1S 2S 3S 4S 5S 6PX 6PY 6PZ 7PX 7PY 7PZ 8PX 8PY 8PZ 9D 0 9D+1 9D-1 9D+2 9D-2 14 C 1S 2S 3S 4S 5S 6PX 6PY 6PZ 7PX 7PY 7PZ 8PX 8PY 8PZ 9D 0 9D+1 9D-1 9D+2 9D-2 15 C 1S 2S 3S 4S 5S 6PX 6PY 6PZ 7PX 7PY 7PZ 8PX 8PY 8PZ 9D 0 9D+1 9D-1 9D+2 9D-2 16 H 1S 2S 3S 4PX 4PY 4PZ 17 H 1S 2S 3S 4PX 4PY 4PZ 18 C 1S 2S 3S 4S 5S 6PX 6PY 6PZ 7PX 7PY 7PZ 8PX 8PY 8PZ 9D 0 9D+1 9D-1 9D+2 9D-2 19 C 1S 2S 3S 4S 5S 6PX 6PY 6PZ 7PX 7PY 7PZ 8PX 8PY 8PZ 9D 0 9D+1 9D-1 9D+2 9D-2 20 H 1S 2S 3S 4PX 4PY 4PZ 21 H 1S 2S 3S 4PX 4PY 4PZ 22 H 1S 2S 3S 4PX 4PY 4PZ 23 H 1S 2S 3S 4PX 4PY 4PZ 24 O 1S 2S 3S 4S 5S 6PX 6PY 6PZ 7PX 7PY 7PZ 8PX 8PY 8PZ 9D 0 9D+1 9D-1 9D+2 9D-2 25 H 1S 2S 3S 4PX 4PY 4PZ 26 H 1S 2S 3S 4PX 4PY 4PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 1 S 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10D 0|10D+1|10D-1|10D+2|10D-2|2 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|3 H 1S|2S|3S|4PX|4PY|4PZ|4 H 1S|2S|3S|4PX|4PY|4PZ|5 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|6 H 1S|2S|3S|4PX|4PY|4PZ|7 H 1S|2S|3S|4PX|4PY|4PZ|8 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|9 H 1S|2S|3S|4PX|4PY|4PZ|10 H 1S|2S|3S|4PX|4PY|4PZ|11 H 1S|2S|3S|4PX|4PY|4PZ|12 K 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|13 O 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|14 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|15 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|16 H 1S|2S|3S|4PX|4PY|4PZ|17 H 1S|2S|3S|4PX|4PY|4PZ|18 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|19 C 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|20 H 1S|2S|3S|4PX|4PY|4PZ|21 H 1S|2S|3S|4PX|4PY|4PZ|22 H 1S|2S|3S|4PX|4PY|4PZ|23 H 1S|2S|3S|4PX|4PY|4PZ|24 O 1S|2S|3S|4S|5S|6PX|6PY|6PZ|7PX|7PY|7PZ|8PX|8PY|8PZ|9D 0|9D+1|9D-1|9D+2|9D-2|25 H 1S|2S|3S|4PX|4PY|4PZ|26 H 1S|2S|3S|4PX|4PY|4PZ 2.01007 0.47202 1.48739 1.07316 0.84785 1.95444 1.95072 1.95549 0.33917 0.28542 0.35126 0.75628 0.62347 0.81294 0.65566 0.40758 0.72466 0.00625 0.00149 0.00370 0.00808 0.01319 0.85363 1.11836 0.53596 0.60985 0.08596 0.43960 0.40708 0.44453 0.44975 0.45209 0.43019 0.13918 0.12497 0.13663 0.00849 0.01092 0.00568 0.00617 0.00884 0.28186 0.48095 0.12453 0.00772 0.00874 0.00465 0.28179 0.48001 0.12233 0.00914 0.00432 0.00763 0.85350 1.11817 0.54386 0.54565 0.07682 0.45132 0.44027 0.44318 0.44502 0.42890 0.43220 0.13400 0.08365 0.09096 0.00906 0.01048 0.00510 0.00574 0.01006 0.28077 0.47509 0.13110 0.00703 0.00962 0.00445 0.28080 0.47529 0.13190 0.00967 0.00400 0.00742 0.85342 1.11840 0.54207 0.53424 0.21266 0.44916 0.44623 0.45080 0.43937 0.43120 0.44301 0.14118 0.10655 0.17775 0.00702 0.00748 0.00280 0.00572 0.00853 0.27889 0.48116 0.11791 0.00733 0.00950 0.00488 0.27887 0.48089 0.11726 0.00978 0.00430 0.00764 0.27859 0.47993 0.10063 0.00541 0.00443 0.01210 1.99977 2.00077 1.19790 0.79240 0.12686 -0.01628 1.99437 1.99438 1.99437 1.53516 1.53139 1.55830 0.46410 0.46729 0.44595 0.03759 0.01872 0.04555 0.79189 1.17847 0.58505 0.93582 0.27992 0.55766 0.72963 0.61986 0.58254 0.70972 0.62517 0.16175 0.35369 0.28190 0.00362 0.00491 0.00232 0.00277 0.00205 0.85370 1.11806 0.54953 0.55937 0.13553 0.44597 0.45879 0.40050 0.44047 0.44677 0.36050 0.14321 0.07301 0.05025 0.01143 0.01232 0.01622 0.00998 0.00735 0.85370 1.11806 0.54954 0.55947 0.13549 0.36490 0.46786 0.47251 0.33852 0.45669 0.45259 0.04606 0.09422 0.12612 0.00751 0.01144 0.01149 0.01258 0.01425 0.28043 0.47471 0.08656 0.01260 0.00443 0.00364 0.28004 0.46619 0.10122 0.00496 0.01036 0.00438 0.85363 1.11816 0.54849 0.55370 0.13802 0.37624 0.46176 0.47082 0.35019 0.45089 0.45543 0.05136 0.08066 0.12091 0.00738 0.01197 0.01203 0.01306 0.01484 0.85363 1.11816 0.54848 0.55371 0.13823 0.45148 0.45268 0.40458 0.45103 0.44141 0.36406 0.14810 0.05606 0.04874 0.01189 0.01236 0.01731 0.01018 0.00751 0.28008 0.46610 0.10123 0.00493 0.00989 0.00488 0.28042 0.47449 0.08611 0.00512 0.00521 0.01035 0.27981 0.47209 0.07924 0.00485 0.00500 0.01076 0.28011 0.47182 0.11566 0.00486 0.00982 0.00488 0.79208 1.17821 0.58857 0.94468 0.27345 0.55230 0.72818 0.62052 0.57573 0.71279 0.62678 0.12206 0.32205 0.22242 0.00414 0.00544 0.00268 0.00295 0.00210 0.28008 0.47193 0.11563 0.00490 0.01025 0.00440 0.27979 0.47213 0.07938 0.01234 0.00438 0.00388 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 S C H H C H H C H H H K O C C H H C C H H H H O H H -0.740317 -0.267883 0.091550 0.094778 -0.127948 0.091945 0.090911 -0.377593 0.100320 0.101256 0.118902 0.811417 -0.408747 -0.092953 -0.093010 0.137635 0.132852 -0.089539 -0.089626 0.132893 0.138308 0.148244 0.112854 -0.277148 0.112809 0.148090 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 5 8 12 13 14 15 18 19 24 S C C C K O C C C C O -0.740317 -0.081555 0.054908 -0.057116 0.811417 -0.408747 0.177534 0.178191 0.171559 0.171273 -0.277148 -0.00000 -1.71602296e+00 2.62605678e-01 5.15526838e+00 1.44347537e+02 7.88414855e+00 1.40238693e+02 -1.40547444e+01 -1.29054068e+01 1.58012692e+02 -8.6898 -0.0016 0.0016 0.0025 7.5029 14.8125 21.1149 31.4531 35.2695 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.3550 24.4510 34.8422 35.8085 45.3344 48.9063 88.7671 99.8249 121.4840 191.5536 244.0290 262.0406 265.5537 286.5533 370.3017 435.2209 453.1497 487.7837 629.4963 718.9396 757.7160 835.4003 863.4178 867.2405 877.1403 898.6367 902.6592 1020.9257 1032.0413 1050.3331 1066.0535 1091.8997 1103.9306 1110.0549 1124.9597 1149.6101 1249.0752 1249.1464 1257.0999 1291.1504 1324.1501 1327.8995 1343.4912 1361.1462 1374.0021 1406.5258 1410.5958 1421.2605 1435.7448 1482.6395 1486.3216 1489.2263 1491.0035 1497.6604 1499.8989 1504.7854 1505.1004 2981.5550 2983.3232 2990.1599 3008.4863 3010.7891 3014.2298 3018.9330 3026.5058 3051.8062 3073.1924 3077.3712 3094.6294 3098.2309 3100.4850 3104.2353 2.1307 6.1503 3.3396 5.1288 4.7552 8.2778 5.3411 7.3242 2.4488 10.5838 1.0996 3.8774 1.7595 3.0066 4.7207 2.0863 5.6772 2.6877 1.6679 4.3431 1.0914 4.1318 1.2101 1.6951 3.4937 2.1307 2.5491 2.4467 2.9526 1.1632 2.2211 4.0544 1.9266 2.1901 5.3485 2.1207 1.3862 1.0642 1.2432 1.1396 1.1026 1.2290 1.1519 1.3902 1.2081 1.2800 1.2311 1.2860 1.3892 1.0724 1.0818 1.0824 1.0690 1.0403 1.1059 1.0984 1.0774 1.0554 1.0709 1.0712 1.1052 1.0356 1.0652 1.0660 1.0601 1.1029 1.1003 1.1043 1.0993 1.0984 1.0963 1.0950 0.0004 0.0022 0.0024 0.0039 0.0058 0.0117 0.0248 0.0430 0.0213 0.2288 0.0386 0.1569 0.0731 0.1455 0.3814 0.2328 0.6869 0.3768 0.3894 1.3226 0.3692 1.6989 0.5315 0.7511 1.5837 1.0138 1.2238 1.5025 1.8529 0.7561 1.4873 2.8480 1.3833 1.5900 3.9880 1.6514 1.2743 0.9784 1.1575 1.1193 1.1390 1.2768 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