Gaussian 16 GINC-FUENTIDUENYA ALCAMI Optimization CONF21 water EM64L-G16RevC.01 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 29 29 44 44 350 (5D, 7F) 6-311+G(d,p) 81 81 C1[X(C9H18O2)] C1[X(C9H18O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 140.0951 0 1 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;1;2;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.3902,-2.0055,.104;-2.4731,-2.4636,-.9386;.5337,1.7751,.0285;1.7136,.8703,.3645;-.811,1.2711,.5426;3.0505,1.4489,-.0797;-1.2672,-.0261,-.1135;4.237,.5523,.2491;-2.6532,-.4373,.3539;5.5658,1.143,-.1967;-3.1313,-1.7305,-.2376;.7213,2.769,.4463;.4771,1.9106,-1.0573;1.7354,.6932,1.4458;1.5786,-.1118,-.0993;-.7562,1.1316,1.6279;-1.5686,2.0426,.3751;3.0256,1.6338,-1.1594;3.1971,2.428,.3898;-.5554,-.8247,.1059;-1.267,.1015,-1.2;4.0942,-.4247,-.2227;4.2623,.3663,1.3272;-3.3878,.3396,.1231;-2.6753,-.5445,1.4438;5.5832,1.309,-1.2757;6.402,.4863,.0472;5.754,2.1049,.2846;-4.6605,-2.8524,-.2834; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6484838/Gau-619237.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6484838/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization CONF21 water 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 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 29 11 4 5 12 13 6 14 15 7 16 17 8 18 19 9 20 21 10 22 23 11 24 25 26 27 28 1.3332 0.9697 1.2092 1.5243 1.5252 1.0944 1.0957 1.523 1.0959 1.0945 1.5236 1.0956 1.0943 1.523 1.0957 1.0957 1.5194 1.0921 1.094 1.521 1.0943 1.0943 1.5003 1.0939 1.0953 1.0919 1.0909 1.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 11 4 4 4 5 5 12 3 3 3 6 6 14 3 3 3 7 7 16 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 8 8 8 26 26 27 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 29 5 12 13 12 13 13 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 26 27 28 27 28 28 2 9 9 109.9372 114.3286 108.7996 109.3782 108.8204 109.2273 105.9506 112.9356 109.1994 110.1071 109.3686 108.9976 105.9949 113.593 109.382 109.0162 109.4628 109.091 106.0165 113.4063 109.3622 109.3916 109.2519 109.225 105.9325 111.7844 109.9312 109.1643 109.5658 109.7129 106.5419 112.8736 109.3253 109.3175 109.5321 109.5437 106.0174 113.7448 110.8198 110.5502 108.3589 107.551 105.4233 111.2608 111.7377 111.3173 107.4732 107.3929 107.4357 122.5154 112.1926 125.2904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 29 29 5 5 5 12 12 12 13 13 13 4 4 4 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 24 24 25 25 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 2 9 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 26 27 28 26 27 28 26 27 28 1 2 1 2 1 2 0.4366 -179.1199 -176.0795 -54.1636 61.8255 -54.2154 67.7004 -176.3104 61.0912 -176.9929 -61.0038 -65.7082 56.9127 172.4197 172.4392 -64.9399 50.5671 57.2029 179.8238 -64.6692 -179.9174 -57.713 57.8912 58.2619 -179.5337 -63.9294 -57.2017 65.0028 -179.393 -175.8894 62.2037 -54.325 61.5342 -60.3727 -176.9014 -54.0588 -175.9658 67.5055 -179.8658 57.9608 -57.6832 57.8685 -64.3049 -179.9489 -57.582 -179.7553 64.6006 -178.4435 59.1847 -57.3294 -56.3267 -178.6986 64.7874 60.3093 -62.0626 -178.5766 -59.845 -179.9768 59.9004 62.2121 -57.9196 -178.0425 178.0995 57.9677 -62.1551 -174.7616 5.6967 -51.0433 129.4149 62.4631 -117.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 361 A 350 A 540 361 602.5814356930 29 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. One-electron integral symmetry used in STVInt NBasis= 350 RedAO= T EigKep= 4.88D-06 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 Berny optimization. local minimum Step number 11 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00413 0.00447 0.00461 0.00463 0.00469 0.00488 0.00496 0.02453 0.03438 0.03523 0.03554 0.03578 0.03684 0.03705 0.03789 0.04655 0.04855 0.04881 0.04894 0.04921 0.04957 0.05274 0.05339 0.05535 0.05610 0.08270 0.08456 0.08487 0.08534 0.08644 0.08764 0.09765 0.12145 0.12280 0.12292 0.12338 0.12401 0.12501 0.13356 0.14978 0.15823 0.16000 0.16058 0.21498 0.21864 0.21910 0.21912 0.21919 0.22075 0.22651 0.23858 0.26979 0.29938 0.30002 0.30071 0.30189 0.30221 0.31594 0.32446 0.33913 0.34143 0.34147 0.34160 0.34165 0.34176 0.34265 0.34316 0.34316 0.34321 0.34350 0.34424 0.34498 0.34576 0.34597 0.34756 0.35123 0.37326 0.40720 0.53535 0.88683 -6.05806266e-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 R28 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2.55806 1.83718 2.29998 2.89659 2.89988 2.07256 2.07468 2.89365 2.07511 2.07101 2.89561 2.07427 2.07235 2.89415 2.07494 2.07485 2.88458 2.06613 2.07019 2.89174 2.07287 2.07291 2.83867 2.07055 2.07085 2.06963 2.06787 2.06963 1.89951 1.99877 1.89625 1.90634 1.89724 1.90506 1.85475 1.97371 1.90342 1.91946 1.90747 1.90027 1.85578 1.98945 1.90786 1.90150 1.90693 1.89744 1.85595 1.98083 1.90634 1.90835 1.90461 1.90519 1.85426 1.95241 1.92531 1.90951 1.90336 1.90936 1.86162 1.97210 1.90479 1.90466 1.91157 1.91173 1.85532 1.98969 1.94211 1.94021 1.86950 1.86862 1.84600 1.93732 1.94718 1.93766 1.88044 1.87792 1.88045 2.12649 1.95684 2.19985 0.00050 -3.14098 -3.08712 -0.96104 1.06766 -0.96252 1.16356 -3.09093 1.05367 -3.10344 -1.07473 -1.14339 0.99603 3.01737 3.01573 -1.12803 0.89331 0.99969 3.13911 -1.12273 -3.14121 -1.01187 1.01042 1.01818 -3.13567 -1.11338 -1.00207 1.12726 -3.13363 -3.08393 1.07735 -0.96534 1.05933 -1.06258 -3.10527 -0.95926 -3.08117 1.15933 3.13863 1.00742 -1.01324 1.00833 -1.12288 3.13965 -1.01125 3.14073 1.12008 3.14069 1.02415 -1.02855 -1.00800 -3.12453 1.10595 1.02201 -1.09453 3.13596 -1.04454 3.14116 1.04343 1.08287 -1.01462 -3.11235 3.11129 1.01381 -1.08393 -3.13483 0.00688 -0.97846 2.16324 0.99507 -2.14641 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00013 0.00001 0.00010 -0.00000 0.00000 -0.00003 -0.00003 -0.00001 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 -0.00000 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 0.00001 -0.00003 -0.00003 -0.00005 -0.00001 -0.00000 -0.00003 -0.00003 -0.00003 -0.00003 -0.00000 -0.00003 0.00001 -0.00005 0.00001 0.00007 -0.00004 -0.00001 0.00000 -0.00002 -0.00000 0.00007 0.00002 0.00001 -0.00003 -0.00001 -0.00004 0.00007 -0.00006 0.00000 -0.00000 0.00000 -0.00000 0.00007 -0.00006 0.00002 0.00001 -0.00002 -0.00000 0.00007 -0.00003 -0.00001 -0.00000 -0.00000 -0.00001 0.00007 -0.00002 0.00003 -0.00000 -0.00001 -0.00004 0.00004 -0.00004 -0.00003 -0.00004 0.00004 0.00004 0.00004 -0.00009 0.00011 -0.00002 0.00012 0.00014 0.00012 0.00007 0.00016 0.00004 -0.00001 0.00007 0.00011 0.00005 0.00014 0.00016 0.00016 0.00023 0.00024 0.00024 0.00031 0.00018 0.00018 0.00025 0.00007 0.00003 0.00011 0.00012 0.00008 0.00016 0.00004 0.00001 0.00009 0.00020 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-0.00006 0.00001 0.00007 -0.00001 0.00006 0.00009 0.00006 0.00010 0.00013 0.00010 0.00006 0.00009 0.00007 0.00005 0.00008 0.00004 0.00002 0.00004 0.00000 0.00005 0.00007 0.00003 0.00004 0.00005 0.00002 0.00001 0.00001 -0.00002 0.00004 0.00005 0.00001 0.00006 0.00002 0.00007 0.00005 0.00001 0.00006 0.00007 0.00003 0.00008 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00000 0.00001 0.00000 0.00003 -0.00008 -0.00007 0.00001 -0.00005 -0.00005 0.00003 -0.00008 -0.00007 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00003 -0.00003 -0.00002 0.00006 -0.00002 0.00002 -0.00006 0.00001 -0.00008 -0.00002 -0.00000 0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00002 -0.00003 -0.00001 -0.00002 -0.00002 0.00001 -0.00002 -0.00002 -0.00000 -0.00002 -0.00002 0.00002 -0.00002 -0.00002 -0.00007 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00003 0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00003 -0.00002 0.00000 -0.00000 -0.00001 -0.00001 0.00005 0.00002 0.00001 -0.00003 0.00001 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2.07492 2.07483 2.88457 2.06611 2.07017 2.89177 2.07284 2.07289 2.83860 2.07055 2.07085 2.06961 2.06785 2.06960 1.89947 1.99879 1.89623 1.90634 1.89721 1.90506 1.85478 1.97369 1.90342 1.91946 1.90747 1.90025 1.85583 1.98947 1.90786 1.90146 1.90694 1.89741 1.85598 1.98081 1.90634 1.90835 1.90460 1.90519 1.85430 1.95238 1.92532 1.90951 1.90336 1.90936 1.86166 1.97208 1.90479 1.90466 1.91156 1.91172 1.85536 1.98970 1.94210 1.94020 1.86949 1.86863 1.84599 1.93729 1.94716 1.93764 1.88046 1.87796 1.88047 2.12645 1.95689 2.19985 0.00070 -3.14085 -3.08694 -0.96088 1.06787 -0.96238 1.16368 -3.09075 1.05384 -3.10329 -1.07453 -1.14317 0.99628 3.01764 3.01599 -1.12775 0.89362 0.99992 3.13937 -1.12245 -3.14110 -1.01179 1.01055 1.01831 -3.13557 -1.11323 -1.00199 1.12731 -3.13353 -3.08366 1.07764 -0.96510 1.05957 -1.06232 -3.10506 -0.95905 -3.08093 1.15951 3.13863 1.00744 -1.01326 1.00836 -1.12282 3.13966 -1.01127 3.14073 1.12003 3.14086 1.02433 -1.02836 -1.00784 -3.12437 1.10613 1.02220 -1.09432 3.13618 -1.04454 3.14116 1.04343 1.08284 -1.01465 -3.11238 3.11131 1.01383 -1.08391 -3.13493 0.00671 -0.97858 2.16306 0.99495 -2.14659 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.001202 0.000292 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.643771e-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 R28 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 29 11 4 5 12 13 6 14 15 7 16 17 8 18 19 9 20 21 10 22 23 11 24 25 26 27 28 1.3537 0.9722 1.2171 1.5328 1.5346 1.0968 1.0979 1.5313 1.0981 1.0959 1.5323 1.0977 1.0966 1.5315 1.098 1.098 1.5265 1.0933 1.0955 1.5302 1.0969 1.0969 1.5022 1.0957 1.0958 1.0952 1.0943 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 11 4 4 4 5 5 12 3 3 3 6 6 14 3 3 3 7 7 16 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 8 8 8 26 26 27 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 29 5 12 13 12 13 13 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 26 27 28 27 28 28 2 9 9 108.8337 114.5212 108.6472 109.2251 108.7037 109.1518 106.2692 113.0853 109.0579 109.9768 109.2902 108.8772 106.3285 113.9872 109.3122 108.9477 109.2591 108.7152 106.3378 113.4933 109.2252 109.3405 109.126 109.1595 106.2411 111.8647 110.3119 109.4071 109.0547 109.3983 106.6629 112.9928 109.1365 109.1291 109.525 109.5342 106.3018 114.0007 111.2745 111.1656 107.1142 107.0639 105.7679 111.0 111.5649 111.0199 107.7411 107.5972 107.7418 121.8391 112.1185 126.0424 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 29 29 5 5 5 12 12 12 13 13 13 4 4 4 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 24 24 25 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 2 9 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 26 27 28 26 27 28 26 27 28 1 2 1 2 1 0.0288 -179.9651 -176.879 -55.0638 61.1721 -55.1482 66.667 -177.0971 60.3711 -177.8137 -61.5778 -65.5114 57.0685 172.8828 172.7887 -64.6314 51.1829 57.2782 179.858 -64.3277 -179.9779 -57.9761 57.8928 58.3375 -179.6607 -63.7918 -57.4145 64.5872 -179.5438 -176.696 61.7277 -55.3097 60.695 -60.8813 -177.9186 -54.9617 -176.5379 66.4247 179.83 57.7207 -58.0541 57.7731 -64.3362 179.889 -57.9402 179.9504 64.1756 179.9482 58.6796 -58.9314 -57.754 -179.0226 63.3663 58.5569 -62.7117 179.6772 -59.8475 179.9755 59.7841 62.0437 -58.1333 -178.3247 178.264 58.087 -62.1044 -179.6123 0.3941 -56.0617 123.9447 57.0134 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0229287760 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;1;2;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.3903,-2.0055,.104;-2.4731,-2.4636,-.9386;.5337,1.7751,.0285;1.7136,.8703,.3645;-.811,1.2711,.5426;3.0505,1.4489,-.0797;-1.2672,-.0261,-.1135;4.237,.5523,.2491;-2.6532,-.4373,.354;5.5658,1.143,-.1967;-3.1313,-1.7305,-.2376;.7213,2.769,.4463;.4771,1.9106,-1.0573;1.7354,.6932,1.4458;1.5786,-.1118,-.0993;-.7562,1.1316,1.6278;-1.5686,2.0426,.3751;3.0256,1.6338,-1.1594;3.1971,2.428,.3898;-.5554,-.8247,.1059;-1.267,.1015,-1.2;4.0942,-.4247,-.2227;4.2623,.3663,1.3272;-3.3878,.3396,.1231;-2.6753,-.5445,1.4438;5.5832,1.309,-1.2757;6.402,.4863,.0472;5.754,2.1049,.2846;-4.6605,-2.8524,-.2834; 0.000000 2.229925 0.000000 6.208359 5.286075 0.000000 6.752396 5.508296 1.524324 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4.212815 2.783756 5.271526 2.156433 5.407961 1.096914 6.803689 2.160293 7.393997 4.715866 4.403919 3.108606 2.548779 5.446737 6.232372 2.507057 3.060758 4.710136 5.522173 0.000000 9.101986 7.787382 4.214616 2.786227 5.248930 2.156355 5.773101 1.096936 7.076055 2.160427 7.912694 4.388049 4.750678 2.566211 3.095726 5.126192 6.178500 3.060451 2.506347 5.163326 6.143370 1.755558 0.000000 2.579099 3.109853 4.211371 5.171208 2.789009 6.582439 2.178141 7.678800 1.095690 9.054961 2.103739 4.815988 4.380892 5.338941 5.023600 3.133636 2.523551 6.712437 6.962417 3.069734 2.525297 7.571006 7.795209 0.000000 2.585418 3.104701 4.244374 4.769686 2.789373 6.294028 2.176898 7.141385 1.095845 8.622845 2.103196 4.890200 4.756382 4.620780 4.564977 2.582298 3.057442 6.672038 6.718648 2.521830 3.074022 6.998329 7.044954 1.747563 0.000000 10.656896 8.978087 5.264586 4.245199 6.682877 2.817835 7.110105 2.177685 8.615427 1.095204 9.335214 5.400629 5.165546 4.773804 4.423505 7.016781 7.412664 2.591505 3.136010 6.678237 7.003512 2.522740 3.077189 9.184678 8.933267 0.000000 11.130005 9.520753 6.041323 4.738863 7.314797 3.506736 7.733086 2.184036 9.154715 1.094270 9.855693 6.173908 6.219081 4.900431 4.884709 7.407284 8.171718 3.780781 3.782053 7.127093 7.837693 2.505839 2.505703 9.848879 9.289033 1.768410 0.000000 11.007908 9.593082 5.265952 4.246932 6.664993 2.817646 7.393678 2.177932 8.833768 1.095200 9.754249 5.114659 5.465969 4.437611 4.762131 6.769408 7.367064 3.133034 2.593260 7.007698 7.506421 3.077266 2.523573 9.371723 8.970366 1.767537 1.768414 0.000000 0.972192 2.312376 7.004264 7.450525 5.726546 8.879409 4.439208 9.590845 3.214182 11.035735 1.904535 7.854440 7.101092 7.556698 6.854007 5.907445 5.854381 8.987093 9.541744 4.602748 4.612135 9.126360 9.674896 3.471971 3.475913 11.149248 11.613143 11.605901 0.000000 C9H18O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;1;2;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9637,-.3533,.3923;-3.3865,-1.6483,-.5494;.9864,1.4046,-.425;1.7986,.297,.2554;-.4524,1.5467,.0892;3.2502,.2336,-.228;-1.3434,.3366,-.2101;4.0704,-.8705,.4456;-2.7814,.5618,.2496;5.5175,-.9263,-.0487;-3.6983,-.5966,-.0222;1.5069,2.3593,-.2822;.9657,1.2245,-1.5078;1.7847,.4578,1.3416;1.3243,-.6756,.0819;-.4349,1.7244,1.1723;-.9055,2.4375,-.3622;3.2628,.0788,-1.315;3.7353,1.2024,-.0501;-.9476,-.5568,.2805;-1.333,.1343,-1.2867;3.5849,-1.8381,.2685;4.0594,-.7148,1.5314;-3.2205,1.4411,-.2348;-2.826,.7615,1.3261;5.5569,-1.112,-1.1273;6.0817,-1.7219,.4475;6.035,.0196,.1436;-5.5137,-1.1302,.1947; 2.6826965 0.2735966 0.2557210 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 357 357 357 357 357 MxSgAt= 29 MxSgA2= 29. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 350 RedAO= T EigKep= 4.88D-06 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 357 357 357 357 357 MxSgAt= 29 MxSgA2= 29. 1 -3.41957543e-01 8.61344071e-01 3.84965655e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013265601 -0.000845814 0.004733089 0.007415918 -0.009999185 -0.009099921 0.000080231 0.002707925 -0.000637935 0.000003020 -0.001993137 0.000458619 -0.001323217 0.002098185 0.001505725 0.000173252 0.001538437 -0.000682663 0.001786373 -0.000975546 -0.000946322 0.000418389 -0.001926358 0.000876111 -0.000039702 0.001972929 0.001208500 0.003418401 0.000729269 -0.000758550 0.003898896 0.010700786 0.005057469 0.000548239 0.001421232 0.000952861 -0.000014206 -0.000060574 -0.001593273 0.000031928 0.000119859 0.001627924 -0.000046588 -0.000795880 -0.000749883 0.000150602 -0.000469076 0.001507122 -0.001418996 0.000977549 -0.000666356 -0.000065232 -0.000063367 -0.001652984 0.000223409 0.001328970 0.000950865 -0.000179532 -0.001148058 0.000145003 -0.000455390 -0.000331097 -0.001324848 -0.000454351 -0.001505407 -0.001008998 -0.000147657 -0.000013565 0.001868723 -0.001446190 -0.000481703 -0.000698777 -0.000619550 -0.001416634 0.000612640 -0.000334192 0.000263822 -0.002299080 0.001733031 -0.001615141 0.000603809 -0.000034822 0.002046943 0.001167743 -0.000036464 -0.002265365 -0.001156615 0.013265601 0.002844106 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -504.465387000192 -504.465389790030 -0.000002789838 -504.465389780713 0.000000009316 -504.465389837190 -0.000000056476 -504.465389840884 -0.000000003694 -504.465389840945 -0.000000000061 -504.465389841004 -0.000000000059 -504.465389841 7 5.021606212348e+02 -2.372752486173e+03 7.672199666028e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324352884 LenY= 11324222122 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 /usr/local/gaussian/gaussian16/g16/l716.exe) PT6368.600S 2024-09-12T00:32:05.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.268838 -0.441355 -0.348950 -0.053357 -0.419714 -0.321633 -0.048648 -0.196373 -0.417277 -0.640467 0.216475 0.145921 0.151877 0.141617 0.143830 0.155283 0.149114 0.143936 0.145259 0.155473 0.156233 0.142017 0.142233 0.202318 0.203749 0.141088 0.144277 0.141136 0.334775 -0.00000 -19.17424 -19.12726 -10.31746 -10.17863 -10.16101 -10.15613 -10.15438 -10.15337 -10.15171 -10.15116 -10.14839 -1.11630 -1.02922 -0.81071 -0.79064 -0.75792 -0.71330 -0.66538 -0.62056 -0.58679 -0.57061 -0.55944 -0.50846 -0.49032 -0.48705 -0.46977 -0.44684 -0.43506 -0.42325 -0.41126 -0.40447 -0.39491 -0.37924 -0.36986 -0.35425 -0.34857 -0.33991 -0.33658 -0.32678 -0.31876 -0.31460 -0.31043 -0.30167 -0.29606 -0.00975 0.00784 0.01707 0.02232 0.02839 0.03107 0.04127 0.04792 0.05062 0.05739 0.06147 0.06786 0.07322 0.07732 0.07883 0.08156 0.08992 0.09767 0.10200 0.10384 0.11492 0.11953 0.12532 0.12901 0.13671 0.14039 0.15331 0.15753 0.16280 0.16768 0.17359 0.17732 0.18530 0.18631 0.18896 0.19624 0.19955 0.20665 0.20758 0.21322 0.21697 0.22066 0.22739 0.23060 0.23666 0.23783 0.24229 0.24794 0.25153 0.25289 0.25375 0.26147 0.26365 0.26607 0.27339 0.27787 0.28190 0.29014 0.29326 0.29427 0.30277 0.30419 0.31543 0.31862 0.32852 0.33859 0.34599 0.35264 0.36069 0.37449 0.37963 0.39944 0.41822 0.42035 0.43127 0.44925 0.45440 0.47467 0.48163 0.48865 0.49689 0.50395 0.52844 0.54775 0.55528 0.55784 0.56459 0.57520 0.58804 0.61409 0.61990 0.62147 0.63762 0.64212 0.65142 0.65416 0.66964 0.67270 0.67536 0.68094 0.68909 0.69333 0.69948 0.70656 0.70937 0.72010 0.72676 0.73165 0.73699 0.74934 0.76262 0.76484 0.77428 0.78223 0.79163 0.80644 0.82226 0.83753 0.86509 0.88670 0.92261 0.94801 0.97835 0.99383 1.00422 1.02911 1.03670 1.04404 1.06662 1.09701 1.13045 1.13617 1.13941 1.14347 1.16371 1.19753 1.20396 1.22946 1.24534 1.24756 1.25830 1.26376 1.27416 1.28881 1.31099 1.36110 1.40661 1.41643 1.45941 1.47079 1.47827 1.49123 1.49463 1.50365 1.54320 1.54824 1.55107 1.55683 1.57244 1.58018 1.59314 1.59612 1.60523 1.61485 1.61784 1.62805 1.63793 1.64610 1.65210 1.66937 1.68556 1.69253 1.70614 1.72408 1.73518 1.73998 1.74767 1.74913 1.75545 1.77522 1.78017 1.78407 1.79467 1.82436 1.85128 1.85698 1.87998 1.90038 1.92812 1.94369 1.98290 1.99712 2.01177 2.02580 2.05978 2.08215 2.09037 2.10064 2.11538 2.14424 2.16367 2.19088 2.19493 2.21247 2.23048 2.26221 2.27251 2.29113 2.30200 2.33280 2.33763 2.35612 2.36746 2.39019 2.40101 2.42273 2.45184 2.45960 2.51197 2.51762 2.52811 2.53740 2.54096 2.56679 2.57850 2.58347 2.58643 2.59400 2.60147 2.61692 2.62541 2.63346 2.65797 2.66375 2.67657 2.69010 2.70725 2.72571 2.73132 2.74995 2.76293 2.76831 2.78199 2.79328 2.80161 2.83067 2.84067 2.86773 2.87492 2.89731 2.91589 2.93458 2.94897 2.96091 2.97589 2.98456 3.03089 3.05049 3.05565 3.09761 3.16219 3.16757 3.21187 3.27447 3.34379 3.37631 3.45355 3.47453 3.57907 3.65326 3.78432 3.79310 3.81091 3.81277 3.82000 3.83512 3.84215 3.85701 3.87203 3.88497 4.04858 4.05450 4.07160 4.09810 4.16879 4.24015 4.31543 4.37210 4.42045 4.95404 5.03604 5.16757 5.36789 5.58920 5.82947 23.77547 23.88029 23.89081 23.89497 23.91349 23.92082 23.93533 23.94864 23.98155 49.85432 49.98224 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.279132 -0.436288 -0.349823 -0.061161 -0.408511 -0.323747 -0.061327 -0.199107 -0.384778 -0.641900 0.192631 0.147279 0.151760 0.142208 0.144030 0.155827 0.150603 0.144672 0.145786 0.157382 0.156768 0.142647 0.143069 0.205728 0.203695 0.142092 0.145399 0.142054 0.332144 -0.00000 -2.45949327e-01 8.52352635e-01 4.39890325e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6251 2.1665 1.1181 2.5168 -64.8256 -75.1488 -71.4346 -2.0050 -1.7960 -2.6115 5.6440 -4.6791 -0.9649 -2.0050 -1.7960 -2.6115 -123.2381 5.4821 1.1265 -4.1046 -18.5273 6.1674 -9.3878 0.0357 5.6204 12.3120 -4504.8679 -552.8953 -176.4084 250.1467 31.4036 -5.2623 -9.6440 -5.8468 3.7614 -899.5314 -865.3188 -123.7517 -37.9635 -15.8162 0.3122 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -504.4653898 3.593E-9 7.421E-6 4.1449684,-2.0469763,-2.0979921,1.3096676,-0.6682607,-2.7998953 C01 [X(C9H18O2)] -0.4789021 0.5570651 0.6639509 -0.000003626 -0.000005065 -0.000012028 0.000000563 -0.000006871 -0.000013190 0.000001080 0.000009112 -0.000010549 -0.000001220 -0.000012862 0.000007094 -0.000005956 -0.000000552 0.000010105 0.000001925 0.000016128 -0.000006536 0.000004586 -0.000005007 -0.000005502 -0.000007441 -0.000014420 0.000009633 -0.000005444 -0.000016377 -0.000012920 0.000015863 0.000010479 -0.000004484 0.000005617 0.000023512 0.000026911 -0.000000460 -0.000006736 0.000001634 -0.000000790 -0.000001827 0.000006997 -0.000000453 0.000003566 -0.000005178 0.000003202 0.000009187 0.000000300 0.000000584 0.000000127 -0.000006876 0.000002854 -0.000006115 -0.000003867 -0.000000197 -0.000002859 0.000007746 -0.000001584 -0.000007509 0.000001448 -0.000006302 0.000003527 0.000000454 -0.000000269 0.000001776 0.000004556 0.000001861 0.000008809 0.000001237 0.000000180 0.000004914 -0.000004959 0.000002922 -0.000002215 -0.000002224 -0.000000304 0.000001089 -0.000002012 -0.000002464 -0.000001089 0.000009241 -0.000006147 0.000004134 0.000001810 -0.000004243 -0.000005883 0.000001010 0.000005663 -0.000000973 0.000000150 140.0951 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;1;2;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4008,-2.0567,.1823;-2.5649,-2.4144,-1.0642;.5359,1.7862,.0298;1.7236,.8805,.3744;-.8208,1.2771,.5346;3.0686,1.4561,-.0778;-1.2792,-.0296,-.1215;4.2619,.5582,.2615;-2.6673,-.4487,.3552;5.5993,1.1421,-.199;-3.165,-1.7256,-.26;.7185,2.7808,.4545;.4878,1.9208,-1.0587;1.7459,.716,1.4598;1.5878,-.1056,-.0841;-.7748,1.1392,1.6226;-1.5801,2.0472,.3531;3.043,1.6259,-1.1623;3.2162,2.4413,.3839;-.5696,-.8326,.0956;-1.2902,.094,-1.21;4.1137,-.4262,-.1992;4.2887,.3901,1.3451;-3.4123,.3251,.1392;-2.6875,-.5863,1.4422;5.6098,1.291,-1.2839;6.4349,.4829,.0552;5.7862,2.1138,.2705;-4.6747,-2.8865,-.2437; Gaussian 16 GINC-FUENTIDUENYA ALCAMI Optimization CONF21 water EM64L-G16RevC.01 81 C1[X(C9H18O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;1;2;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4008,-2.0567,.1823;-2.5649,-2.4144,-1.0642;.5359,1.7862,.0298;1.7236,.8805,.3744;-.8208,1.2771,.5346;3.0686,1.4561,-.0778;-1.2792,-.0296,-.1215;4.2619,.5582,.2615;-2.6673,-.4487,.3552;5.5993,1.1421,-.199;-3.165,-1.7256,-.26;.7185,2.7808,.4545;.4878,1.9208,-1.0587;1.7459,.716,1.4598;1.5878,-.1056,-.0841;-.7748,1.1392,1.6226;-1.5801,2.0472,.3531;3.043,1.6259,-1.1623;3.2162,2.4413,.3839;-.5696,-.8326,.0956;-1.2902,.094,-1.21;4.1137,-.4262,-.1992;4.2887,.3901,1.3451;-3.4123,.3251,.1392;-2.6875,-.5863,1.4422;5.6098,1.291,-1.2839;6.4349,.4829,.0552;5.7862,2.1138,.2705;-4.6747,-2.8865,-.2437; Optimization CONF21 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 29 11 4 5 12 13 6 14 15 7 16 17 8 18 19 9 20 21 10 22 23 11 24 25 26 27 28 1.3537 0.9722 1.2171 1.5328 1.5346 1.0968 1.0979 1.5313 1.0981 1.0959 1.5323 1.0977 1.0966 1.5315 1.098 1.098 1.5265 1.0933 1.0955 1.5302 1.0969 1.0969 1.5022 1.0957 1.0958 1.0952 1.0943 1.0952 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 11 4 4 4 5 5 12 3 3 3 6 6 14 3 3 3 7 7 16 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 10 10 22 7 7 7 11 11 24 8 8 8 26 26 27 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 29 5 12 13 12 13 13 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 11 24 25 24 25 25 26 27 28 27 28 28 2 9 9 108.8337 114.5212 108.6472 109.2251 108.7037 109.1518 106.2692 113.0853 109.0579 109.9768 109.2902 108.8772 106.3285 113.9872 109.3122 108.9477 109.2591 108.7152 106.3378 113.4933 109.2252 109.3405 109.126 109.1595 106.2411 111.8647 110.3119 109.4071 109.0547 109.3983 106.6629 112.9928 109.1365 109.1291 109.525 109.5342 106.3018 114.0007 111.2745 111.1656 107.1142 107.0639 105.7679 111.0 111.5649 111.0199 107.7411 107.5972 107.7418 121.8391 112.1185 126.0424 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 29 29 5 5 5 12 12 12 13 13 13 4 4 4 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 24 24 25 25 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 2 9 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 11 24 25 11 24 25 11 24 25 26 27 28 26 27 28 26 27 28 1 2 1 2 1 2 0.0288 -179.9651 -176.879 -55.0638 61.1721 -55.1482 66.667 -177.0971 60.3711 -177.8137 -61.5778 -65.5114 57.0685 172.8828 172.7887 -64.6314 51.1829 57.2782 179.858 -64.3277 -179.9779 -57.9761 57.8928 58.3375 -179.6607 -63.7918 -57.4145 64.5872 -179.5438 -176.696 61.7277 -55.3097 60.695 -60.8813 -177.9186 -54.9617 -176.5379 66.4247 179.83 57.7207 -58.0541 57.7731 -64.3362 179.889 -57.9402 179.9504 64.1756 179.9482 58.6796 -58.9314 -57.754 -179.0226 63.3663 58.5569 -62.7117 179.6772 -59.8475 179.9755 59.7841 62.0437 -58.1333 -178.3247 178.264 58.087 -62.1044 -179.6123 0.3941 -56.0617 123.9447 57.0134 -122.9802 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00082 0.00177 0.00218 0.00234 0.00264 0.00299 0.00323 0.00380 0.01593 0.03248 0.03384 0.03506 0.03586 0.03731 0.03750 0.03781 0.03809 0.03867 0.03893 0.03920 0.03959 0.04003 0.04163 0.04486 0.04527 0.05163 0.06915 0.06996 0.07124 0.07263 0.07335 0.07470 0.07962 0.09465 0.09860 0.10658 0.11787 0.11945 0.12362 0.13434 0.13542 0.13730 0.15182 0.15649 0.16446 0.17711 0.19140 0.20004 0.20661 0.21753 0.22418 0.22791 0.24604 0.27129 0.27547 0.28034 0.28835 0.29745 0.30961 0.31670 0.31756 0.31880 0.31960 0.32021 0.32150 0.32546 0.32657 0.32697 0.32724 0.32767 0.32931 0.33104 0.33294 0.33428 0.33749 0.33882 0.34059 0.34787 0.36872 0.49934 0.79557 Angle between quadratic step and forces= 78.38 degrees. 1 2 0.00055488 0.00000020 0.00000016 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 2.55806 1.83718 2.29998 2.89659 2.89988 2.07256 2.07468 2.89365 2.07511 2.07101 2.89561 2.07427 2.07235 2.89415 2.07494 2.07485 2.88458 2.06613 2.07019 2.89174 2.07287 2.07291 2.83867 2.07055 2.07085 2.06963 2.06787 2.06963 1.89951 1.99877 1.89625 1.90634 1.89724 1.90506 1.85475 1.97371 1.90342 1.91946 1.90747 1.90027 1.85578 1.98945 1.90786 1.90150 1.90693 1.89744 1.85595 1.98083 1.90634 1.90835 1.90461 1.90519 1.85426 1.95241 1.92531 1.90951 1.90336 1.90936 1.86162 1.97210 1.90479 1.90466 1.91157 1.91173 1.85532 1.98969 1.94211 1.94021 1.86950 1.86862 1.84600 1.93732 1.94718 1.93766 1.88044 1.87792 1.88045 2.12649 1.95684 2.19985 0.00050 -3.14098 -3.08712 -0.96104 1.06766 -0.96252 1.16356 -3.09093 1.05367 -3.10344 -1.07473 -1.14339 0.99603 3.01737 3.01573 -1.12803 0.89331 0.99969 3.13911 -1.12273 -3.14121 -1.01187 1.01042 1.01818 -3.13567 -1.11338 -1.00207 1.12726 -3.13363 -3.08393 1.07735 -0.96534 1.05933 -1.06258 -3.10527 -0.95926 -3.08117 1.15933 3.13863 1.00742 -1.01324 1.00833 -1.12288 3.13965 -1.01125 3.14073 1.12008 3.14069 1.02415 -1.02855 -1.00800 -3.12453 1.10595 1.02201 -1.09453 3.13596 -1.04454 3.14116 1.04343 1.08287 -1.01462 -3.11235 3.11129 1.01381 -1.08393 -3.13483 0.00688 -0.97846 2.16324 0.99507 -2.14641 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00001 -0.00002 -0.00003 -0.00000 -0.00002 -0.00002 0.00001 -0.00002 -0.00003 0.00000 -0.00002 -0.00002 0.00003 -0.00002 -0.00002 -0.00008 -0.00000 -0.00000 -0.00002 -0.00002 -0.00003 -0.00004 0.00002 -0.00002 -0.00000 -0.00003 -0.00000 0.00004 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00005 0.00002 0.00000 -0.00004 0.00000 -0.00002 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00005 -0.00003 0.00001 -0.00000 -0.00001 -0.00000 0.00004 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00005 0.00001 -0.00003 -0.00000 -0.00001 0.00004 -0.00002 -0.00003 -0.00002 -0.00003 0.00002 0.00004 0.00002 -0.00005 0.00005 -0.00000 0.00026 0.00018 0.00035 0.00033 0.00039 0.00031 0.00029 0.00035 0.00034 0.00033 0.00038 0.00046 0.00048 0.00051 0.00050 0.00052 0.00054 0.00047 0.00049 0.00052 0.00019 0.00016 0.00021 0.00020 0.00017 0.00022 0.00016 0.00013 0.00018 0.00047 0.00050 0.00045 0.00045 0.00048 0.00043 0.00042 0.00044 0.00040 0.00001 0.00004 -0.00002 0.00004 0.00007 0.00001 -0.00001 0.00001 -0.00004 0.00029 0.00031 0.00035 0.00028 0.00030 0.00034 0.00031 0.00033 0.00037 -0.00002 -0.00002 -0.00001 -0.00005 -0.00004 -0.00004 0.00000 0.00000 0.00001 -0.00022 -0.00030 -0.00025 -0.00034 -0.00026 -0.00034 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00001 -0.00002 -0.00003 -0.00000 -0.00002 -0.00002 0.00001 -0.00002 -0.00003 0.00000 -0.00002 -0.00002 0.00003 -0.00002 -0.00002 -0.00008 -0.00000 -0.00000 -0.00002 -0.00002 -0.00003 -0.00004 0.00002 -0.00002 -0.00000 -0.00003 -0.00000 0.00004 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00005 0.00002 0.00000 -0.00004 0.00000 -0.00002 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00005 -0.00003 0.00001 -0.00000 -0.00001 -0.00000 0.00004 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00005 0.00001 -0.00003 -0.00000 -0.00001 0.00004 -0.00002 -0.00003 -0.00002 -0.00003 0.00002 0.00004 0.00002 -0.00005 0.00005 -0.00000 0.00026 0.00018 0.00035 0.00033 0.00039 0.00031 0.00029 0.00035 0.00034 0.00033 0.00038 0.00046 0.00048 0.00051 0.00050 0.00052 0.00054 0.00047 0.00049 0.00052 0.00019 0.00016 0.00021 0.00020 0.00017 0.00022 0.00016 0.00013 0.00018 0.00047 0.00050 0.00045 0.00045 0.00048 0.00043 0.00042 0.00044 0.00040 0.00001 0.00004 -0.00002 0.00004 0.00007 0.00001 -0.00001 0.00001 -0.00004 0.00029 0.00031 0.00035 0.00028 0.00030 0.00034 0.00031 0.00033 0.00037 -0.00002 -0.00002 -0.00001 -0.00005 -0.00004 -0.00004 0.00000 0.00000 0.00001 -0.00022 -0.00030 -0.00025 -0.00034 -0.00026 -0.00034 2.55806 1.83717 2.30000 2.89659 2.89989 2.07255 2.07465 2.89367 2.07509 2.07098 2.89561 2.07425 2.07234 2.89416 2.07492 2.07483 2.88458 2.06611 2.07017 2.89177 2.07284 2.07289 2.83859 2.07055 2.07085 2.06961 2.06785 2.06960 1.89946 1.99879 1.89623 1.90634 1.89720 1.90506 1.85478 1.97369 1.90343 1.91945 1.90747 1.90025 1.85583 1.98947 1.90786 1.90146 1.90693 1.89742 1.85598 1.98081 1.90633 1.90834 1.90460 1.90519 1.85431 1.95238 1.92531 1.90951 1.90336 1.90936 1.86166 1.97208 1.90479 1.90466 1.91156 1.91172 1.85537 1.98970 1.94208 1.94020 1.86949 1.86866 1.84598 1.93729 1.94716 1.93764 1.88046 1.87796 1.88047 2.12644 1.95689 2.19985 0.00076 -3.14081 -3.08677 -0.96071 1.06805 -0.96221 1.16385 -3.09058 1.05402 -3.10311 -1.07435 -1.14293 0.99652 3.01788 3.01623 -1.12751 0.89385 1.00016 3.13961 -1.12221 -3.14102 -1.01171 1.01063 1.01838 -3.13550 -1.11315 -1.00192 1.12739 -3.13345 -3.08345 1.07785 -0.96489 1.05978 -1.06210 -3.10484 -0.95884 -3.08072 1.15973 3.13864 1.00746 -1.01325 1.00837 -1.12281 3.13966 -1.01126 3.14074 1.12003 3.14098 1.02446 -1.02820 -1.00772 -3.12424 1.10629 1.02232 -1.09419 3.13633 -1.04456 3.14115 1.04341 1.08282 -1.01466 -3.11239 3.11129 1.01381 -1.08392 -3.13505 0.00657 -0.97871 2.16291 0.99482 -2.14675 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.002245 0.000555 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.132666e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 361 A 350 A 350 540 361 44 44 598.9200324892 29 29 29 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 -0.0228128921 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.247667 0.000000 6.257957 5.334571 0.000000 6.794959 5.596214 1.532809 0.000000 4.904472 4.384649 1.534552 2.580077 0.000000 8.258219 6.905835 2.556339 1.531256 3.941375 0.000000 3.734414 2.868673 2.571885 3.176566 1.532293 4.594769 0.000000 9.049087 7.563076 3.930024 2.561258 5.140612 1.531518 5.585328 0.000000 2.370687 2.426777 3.919416 4.587740 2.533796 6.059419 1.526453 7.002682 0.000000 10.506168 8.947244 5.109349 3.926674 6.463344 2.553053 6.978004 1.530243 8.436581 0.000000 1.353666 1.217095 5.110125 5.576040 3.891301 7.000968 2.540053 7.787603 1.502159 9.221761 0.000000 7.048545 6.330695 1.096754 2.151142 2.153398 2.749700 3.495809 4.187261 4.680119 5.189869 5.991593 0.000000 6.423268 5.302189 1.097873 2.159415 2.160002 2.799767 2.793635 4.224222 4.191511 5.241525 5.222697 1.755805 0.000000 6.863004 5.895203 2.157433 1.098099 2.785473 2.159057 3.493919 2.791321 4.696085 4.216906 5.747670 2.515851 3.062296 0.000000 6.303983 4.851441 2.167573 1.095931 2.845314 2.152141 2.868180 2.776893 4.291472 4.202693 5.024350 3.062160 2.503246 1.756009 0.000000 5.043316 4.801175 2.161903 2.804808 1.097657 4.214673 2.159239 5.249695 2.776532 6.629343 4.178952 2.507855 3.065085 2.561175 3.169227 0.000000 4.982652 4.783775 2.156463 3.503709 1.096642 4.705903 2.151486 6.029555 2.722428 7.257332 4.137782 2.415004 2.507102 3.749600 3.855034 1.756330 0.000000 8.412990 6.912495 2.780635 2.158158 4.234369 1.098013 4.743888 2.157114 6.262148 2.774374 7.112324 3.057906 2.574212 3.063632 2.505647 4.750574 4.883318 0.000000 8.848155 7.687406 2.781764 2.159601 4.204211 1.097964 5.154474 2.157508 6.555046 2.776177 7.648296 2.521602 3.129894 2.509194 3.058968 4.376980 4.812565 1.756562 0.000000 4.022873 2.797980 2.843379 2.875976 2.169434 4.301703 1.093348 5.030477 2.148300 6.484004 2.767642 3.852860 3.167299 3.101728 2.283674 2.502315 3.062780 4.547231 5.013342 0.000000 4.029822 2.817503 2.781268 3.494518 2.159530 4.704913 1.095496 5.762556 2.154292 7.041775 2.779931 3.744918 2.553686 4.090559 3.096828 3.062923 2.518383 4.596238 5.325195 1.755680 0.000000 8.677535 7.021774 4.212815 2.783756 5.271526 2.156433 5.407961 1.096914 6.803689 2.160293 7.393997 4.715866 4.403919 3.108606 2.548779 5.446737 6.232372 2.507057 3.060758 4.710136 5.522173 0.000000 9.101986 7.787382 4.214616 2.786227 5.248930 2.156355 5.773101 1.096936 7.076055 2.160427 7.912694 4.388049 4.750678 2.566211 3.095726 5.126192 6.178500 3.060451 2.506347 5.163326 6.143370 1.755558 0.000000 2.579099 3.109853 4.211371 5.171208 2.789009 6.582439 2.178141 7.678800 1.095690 9.054961 2.103739 4.815988 4.380892 5.338941 5.023600 3.133636 2.523551 6.712437 6.962417 3.069734 2.525297 7.571006 7.795209 0.000000 2.585418 3.104701 4.244374 4.769686 2.789373 6.294028 2.176898 7.141385 1.095845 8.622845 2.103196 4.890200 4.756382 4.620780 4.564977 2.582298 3.057442 6.672038 6.718648 2.521830 3.074022 6.998329 7.044954 1.747563 0.000000 10.656896 8.978087 5.264586 4.245199 6.682877 2.817835 7.110105 2.177685 8.615427 1.095204 9.335214 5.400629 5.165546 4.773804 4.423505 7.016781 7.412664 2.591505 3.136010 6.678237 7.003512 2.522740 3.077189 9.184678 8.933267 0.000000 11.130005 9.520753 6.041323 4.738863 7.314797 3.506736 7.733086 2.184036 9.154715 1.094270 9.855693 6.173908 6.219081 4.900431 4.884709 7.407284 8.171718 3.780781 3.782053 7.127093 7.837693 2.505839 2.505703 9.848879 9.289033 1.768410 0.000000 11.007908 9.593082 5.265952 4.246932 6.664993 2.817646 7.393678 2.177932 8.833768 1.095200 9.754249 5.114659 5.465969 4.437611 4.762131 6.769408 7.367064 3.133034 2.593260 7.007698 7.506421 3.077266 2.523573 9.371723 8.970366 1.767537 1.768414 0.000000 0.972192 2.312376 7.004264 7.450525 5.726546 8.879409 4.439208 9.590845 3.214182 11.035735 1.904535 7.854440 7.101092 7.556698 6.854007 5.907445 5.854381 8.987093 9.541744 4.602748 4.612135 9.126360 9.674896 3.471971 3.475913 11.149248 11.613143 11.605901 0.000000 C9H18O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;1;2;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9637,-.3533,.3923;-3.3865,-1.6483,-.5494;.9864,1.4046,-.425;1.7986,.297,.2554;-.4524,1.5467,.0892;3.2502,.2336,-.228;-1.3434,.3366,-.2101;4.0704,-.8705,.4456;-2.7814,.5618,.2496;5.5175,-.9263,-.0487;-3.6983,-.5966,-.0222;1.5069,2.3593,-.2822;.9657,1.2245,-1.5078;1.7847,.4578,1.3416;1.3243,-.6756,.0819;-.4349,1.7244,1.1723;-.9055,2.4375,-.3622;3.2628,.0788,-1.315;3.7353,1.2024,-.0501;-.9476,-.5568,.2805;-1.333,.1343,-1.2867;3.5849,-1.8381,.2685;4.0594,-.7148,1.5314;-3.2205,1.4411,-.2348;-2.826,.7615,1.3261;5.5569,-1.112,-1.1273;6.0817,-1.7219,.4475;6.035,.0196,.1436;-5.5137,-1.1302,.1947; 2.6826965 0.2735966 0.2557210 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 350 RedAO= T EigKep= 4.88D-06 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 357 357 357 357 357 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -504.465389841013 -504.465389841 1 5.021606251385e+02 -2.372752487038e+03 7.672199635644e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324352884 LenY= 11324222122 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= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8993 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1910280317. FoFCou: FMM=F IPFlag= 0 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= 61425 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.50D-14 1.11D-09 XBig12= 7.56D+01 2.33D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.50D-14 1.11D-09 XBig12= 4.16D+00 7.77D-01. 87 vectors produced by pass 2 Test12= 1.50D-14 1.11D-09 XBig12= 7.20D-02 3.32D-02. 87 vectors produced by pass 3 Test12= 1.50D-14 1.11D-09 XBig12= 2.10D-04 1.85D-03. 87 vectors produced by pass 4 Test12= 1.50D-14 1.11D-09 XBig12= 4.09D-07 5.94D-05. 52 vectors produced by pass 5 Test12= 1.50D-14 1.11D-09 XBig12= 5.94D-10 2.63D-06. 12 vectors produced by pass 6 Test12= 1.50D-14 1.11D-09 XBig12= 4.91D-13 7.99D-08. 2 vectors produced by pass 7 Test12= 1.50D-14 1.11D-09 XBig12= 4.34D-16 2.41D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 501 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.324 -1.756 161.326 -5.357 5.627 147.982 156.144 -2.933 159.398 -5.082 7.361 147.733 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5942.600S 2024-09-12T00:44:31.000 -19.17424 -19.12726 -10.31746 -10.17863 -10.16101 -10.15613 -10.15438 -10.15337 -10.15171 -10.15116 -10.14839 -1.11630 -1.02922 -0.81071 -0.79064 -0.75792 -0.71330 -0.66538 -0.62056 -0.58679 -0.57061 -0.55944 -0.50846 -0.49032 -0.48705 -0.46977 -0.44684 -0.43506 -0.42325 -0.41126 -0.40447 -0.39491 -0.37924 -0.36986 -0.35425 -0.34857 -0.33991 -0.33658 -0.32678 -0.31876 -0.31460 -0.31043 -0.30167 -0.29606 -0.00975 0.00784 0.01707 0.02232 0.02839 0.03107 0.04127 0.04792 0.05062 0.05739 0.06147 0.06786 0.07322 0.07732 0.07883 0.08156 0.08992 0.09767 0.10200 0.10384 0.11492 0.11953 0.12532 0.12901 0.13671 0.14039 0.15331 0.15753 0.16280 0.16768 0.17359 0.17733 0.18530 0.18631 0.18896 0.19624 0.19955 0.20665 0.20758 0.21322 0.21697 0.22066 0.22739 0.23060 0.23666 0.23783 0.24229 0.24794 0.25153 0.25289 0.25375 0.26147 0.26365 0.26607 0.27339 0.27787 0.28190 0.29014 0.29326 0.29427 0.30277 0.30419 0.31543 0.31862 0.32852 0.33859 0.34599 0.35264 0.36069 0.37449 0.37963 0.39944 0.41822 0.42035 0.43127 0.44925 0.45440 0.47467 0.48163 0.48865 0.49689 0.50395 0.52844 0.54775 0.55528 0.55784 0.56459 0.57520 0.58804 0.61409 0.61990 0.62147 0.63762 0.64212 0.65142 0.65416 0.66964 0.67270 0.67536 0.68094 0.68909 0.69333 0.69948 0.70656 0.70937 0.72010 0.72676 0.73165 0.73699 0.74934 0.76262 0.76484 0.77428 0.78223 0.79163 0.80645 0.82226 0.83753 0.86509 0.88670 0.92261 0.94801 0.97835 0.99383 1.00422 1.02911 1.03670 1.04404 1.06662 1.09701 1.13045 1.13617 1.13941 1.14347 1.16371 1.19753 1.20396 1.22946 1.24534 1.24756 1.25830 1.26376 1.27416 1.28881 1.31099 1.36110 1.40661 1.41643 1.45941 1.47079 1.47827 1.49123 1.49463 1.50365 1.54320 1.54824 1.55107 1.55683 1.57244 1.58018 1.59314 1.59612 1.60523 1.61485 1.61784 1.62805 1.63793 1.64610 1.65210 1.66937 1.68556 1.69253 1.70614 1.72408 1.73518 1.73998 1.74767 1.74913 1.75545 1.77522 1.78017 1.78407 1.79467 1.82436 1.85128 1.85698 1.87998 1.90038 1.92812 1.94369 1.98290 1.99712 2.01177 2.02580 2.05978 2.08215 2.09037 2.10064 2.11538 2.14424 2.16367 2.19088 2.19493 2.21247 2.23048 2.26221 2.27251 2.29113 2.30200 2.33280 2.33763 2.35612 2.36746 2.39019 2.40101 2.42273 2.45184 2.45960 2.51197 2.51762 2.52811 2.53740 2.54096 2.56679 2.57850 2.58347 2.58643 2.59400 2.60147 2.61692 2.62541 2.63346 2.65797 2.66375 2.67657 2.69010 2.70725 2.72571 2.73132 2.74995 2.76293 2.76831 2.78199 2.79328 2.80161 2.83067 2.84067 2.86773 2.87492 2.89731 2.91589 2.93458 2.94897 2.96091 2.97589 2.98456 3.03089 3.05049 3.05565 3.09761 3.16219 3.16757 3.21187 3.27447 3.34379 3.37631 3.45355 3.47453 3.57907 3.65326 3.78432 3.79310 3.81091 3.81277 3.82000 3.83512 3.84215 3.85701 3.87203 3.88497 4.04858 4.05450 4.07160 4.09810 4.16879 4.24015 4.31543 4.37210 4.42045 4.95404 5.03604 5.16757 5.36789 5.58920 5.82947 23.77547 23.88029 23.89081 23.89497 23.91349 23.92082 23.93533 23.94864 23.98155 49.85432 49.98224 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.279133 -0.436288 -0.349822 -0.061161 -0.408511 -0.323747 -0.061327 -0.199107 -0.384778 -0.641900 0.192632 0.147279 0.151760 0.142208 0.144030 0.155827 0.150603 0.144672 0.145786 0.157382 0.156768 0.142647 0.143069 0.205728 0.203695 0.142092 0.145399 0.142054 0.332144 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C 0.053011 -0.436288 -0.050783 0.225078 -0.102081 -0.033289 0.252822 0.086608 0.024645 -0.212355 0.192632 0.00000 -2.45948409e-01 8.52352577e-01 4.39890058e-01 1.69323583e+02 -1.75556376e+00 1.61325770e+02 -5.35727968e+00 5.62726595e+00 1.47982036e+02 -1.2563 -0.0012 -0.0008 -0.0004 5.4660 11.2061 31.4416 43.2965 48.7547 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.3344 43.0446 48.6528 86.2479 101.6501 105.0197 134.7514 146.0396 179.4157 249.0008 257.8157 307.5774 348.2087 398.9700 475.8749 508.5128 548.9646 608.7803 636.1250 741.2828 752.5877 771.7809 834.0046 857.5715 882.8204 901.7181 943.3518 965.2404 1020.2095 1028.3523 1050.8822 1063.5370 1073.4445 1087.5831 1096.3229 1135.5175 1149.2017 1199.3450 1233.6262 1269.3853 1277.2661 1293.7939 1306.9012 1319.6699 1328.0154 1330.0817 1336.3159 1349.0000 1383.5363 1386.4754 1401.9700 1404.5836 1414.7321 1429.5867 1465.0150 1468.4926 1473.8702 1479.7669 1481.5181 1490.5197 1492.4509 1498.1451 1708.2850 2990.5459 2993.0526 2997.6816 2999.6176 3002.9499 3011.1971 3011.7508 3023.2049 3025.3990 3030.3139 3034.3276 3035.6059 3048.8846 3059.3557 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1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 158.13068 672.73403 6596.35947 7057.46276 0.99993 -0.01148 -9.9E-4 0.01147 0.99983 -0.01473 0.00116 0.01471 0.99989 asymmetric 1 0.12875 0.01313 0.01227 2.68270 0.27360 0.25572 681858.1 43.64 61.93 70.00 124.09 146.25 151.10 193.88 210.12 258.14 358.26 370.94 442.54 500.99 574.03 684.68 731.64 789.84 875.90 915.24 1066.54 1082.81 1110.42 1199.95 1233.85 1270.18 1297.37 1357.27 1388.77 1467.85 1479.57 1511.99 1530.19 1544.45 1564.79 1577.36 1633.76 1653.44 1725.59 1774.91 1826.36 1837.70 1861.48 1880.34 1898.71 1910.72 1913.69 1922.66 1940.91 1990.60 1994.83 2017.12 2020.88 2035.48 2056.86 2107.83 2112.83 2120.57 2129.05 2131.57 2144.53 2147.30 2155.50 2457.84 4302.73 4306.34 4313.00 4315.78 4320.58 4332.44 4333.24 4349.72 4352.87 4359.95 4365.72 4367.56 4386.66 4401.73 4418.75 4425.16 4430.71 5344.81 0.259706 0.273302 0.274247 0.217439 -504.205684 -504.192087 -504.191143 -504.247951 171.500 48.230 119.562 0.000 0.000 0.000 0.889 2.981 41.084 0.889 2.981 31.816 169.722 42.268 46.662 1 0.594 1.984 5.807 2 0.595 1.980 5.114 3 0.595 1.978 4.871 4 0.601 1.959 3.743 5 0.604 1.948 3.422 6 0.605 1.945 3.359 7 0.613 1.919 2.877 8 0.617 1.907 2.723 9 0.629 1.868 2.334 10 0.662 1.764 1.738 11 0.667 1.750 1.677 12 0.697 1.659 1.375 13 0.726 1.579 1.174 14 0.765 1.472 0.966 15 0.833 1.304 0.721 16 0.864 1.231 0.637 17 0.904 1.142 0.546 18 0.968 1.013 0.435 0.276400e+20 19.441537 44.765794 0.176529e+06 5.246815 12.081239 0.100000e+01 0.000000 0.000000 0.781588e+08 7.892978 18.174254 0.200329e+07 6.301744 14.510301 Optimization CONF21 water ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6251 2.1665 1.1181 2.5168 -64.8257 -75.1488 -71.4346 -2.0050 -1.7960 -2.6115 5.6440 -4.6791 -0.9649 -2.0050 -1.7960 -2.6115 -123.2381 5.4821 1.1265 -4.1047 -18.5274 6.1674 -9.3878 0.0357 5.6204 12.3120 -4504.8687 -552.8954 -176.4084 250.1468 31.4037 -5.2622 -9.6439 -5.8468 3.7614 -899.5314 -865.3188 -123.7517 -37.9635 -15.8162 0.3123 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -504.4653898 3.271E-9 7.425E-6 0.259706 0.2733024 -504.1920874 -504.1911432 -504.247951 4.1449602,-2.0469729,-2.0979873,1.309663,-0.668258,-2.7998941 C01 [X(C9H18O2)] -0.4789012 0.5570654 0.6639507 -1.7184536 -0.2724038 0.4668114 -0.547905 -0.7139242 0.1527363 0.2769165 0.0027837 -0.6532233 -1.1144164 0.0677603 0.3792858 0.3104806 -1.1084343 -0.5893363 0.5485202 -0.4570433 -1.1188933 0.0656681 -0.0118283 0.020792 -0.0394835 0.1661801 0.0056382 0.0290662 0.0124669 0.2478134 -0.0169413 0.0206881 0.0260449 0.0325387 0.145663 0.0448059 0.0142699 0.0459544 0.2625012 0.0796805 -0.0463531 0.0239571 -0.0221213 0.1723335 -0.011021 0.0372314 -0.0104007 0.2431331 0.0064372 0.0257156 0.0186133 0.0477626 0.2009028 0.0514169 0.0052941 0.0524189 0.26593 0.1042986 -0.0276777 0.0454339 -0.049856 0.0974977 -0.0483008 0.0239524 -0.0601416 0.1939944 0.0890306 0.0048323 0.0143288 -0.000224 0.1897704 0.0339578 0.0180137 0.0341043 0.2372993 0.0721445 -0.0199941 0.023914 -0.1332345 -0.2536607 -0.2025123 -0.0616047 -0.2691941 -0.0237208 -0.0217697 -0.0086869 0.0247602 -0.0050939 0.1285642 0.0195903 0.0232391 0.019073 0.1497905 2.235526 0.1834236 -0.8711779 0.2361363 1.5232935 0.6570236 -0.8339851 0.6846849 1.3236766 -0.0147125 -0.0794079 -0.0228631 -0.0499689 -0.2444184 -0.0970056 -0.0202279 -0.1265874 0.0307635 0.0052616 0.0077599 -0.0098177 0.0216727 0.0583946 0.039285 -0.0070464 0.0861123 -0.282351 0.0106232 0.0083311 -0.0040322 0.0059899 0.0493834 0.0565614 0.0019319 0.0914835 -0.2808529 0.0223142 -0.0214625 -0.0121907 -0.0375605 -0.2239001 -0.0960307 -0.0171929 -0.1265778 0.019219 0.0434594 -0.0268896 -0.0161396 -0.0440041 0.0317112 0.0493723 0.0127197 0.0125068 -0.2811759 -0.1727811 0.1544135 -0.0211155 0.1307748 -0.1207269 0.0113661 -0.0448699 0.0349013 0.0668803 0.0133839 0.0082774 -0.0064349 0.0050348 0.0461716 0.0551088 0.0029045 0.0918863 -0.2789926 0.0026338 -0.0369464 -0.0120727 -0.0425823 -0.2409353 -0.1030556 -0.0188433 -0.1409295 0.0149056 -0.0708461 0.1101551 -0.0201068 0.1278864 -0.1000922 0.0227257 -0.0285206 0.042061 0.0662292 0.034329 -0.030851 -0.0008825 -0.026818 0.0553705 0.0329353 0.0167791 0.0134876 -0.2347666 -0.0004832 -0.0575404 -0.0156174 -0.0330554 -0.2345878 -0.0996636 -0.0164875 -0.1324682 0.0217363 0.0072991 0.0011396 0.0141597 0.0098653 0.0493266 0.0567656 -0.0029495 0.0932531 -0.2715789 -0.0591968 0.0328759 -0.0390847 0.0858716 -0.0060966 0.0016254 -0.0315903 0.0508065 0.1266266 0.0737053 -0.0751071 -0.0086712 -0.0344126 0.0828662 0.0374414 0.0485685 0.0393267 -0.0877577 0.0467895 -0.0159044 -0.0139072 -0.0311302 0.0765328 0.0425245 0.0442406 0.0591813 -0.2369882 -0.1796492 0.1176971 -0.0310459 0.1473393 -0.0297678 0.0507352 -0.0462298 0.0541575 0.0743545 0.0390645 -0.0425284 0.0069677 -0.0956419 -0.176042 -0.1070608 -0.0148745 -0.1310747 0.0240912 0.4176009 0.030512 0.0400911 0.031739 0.3786241 -0.0676289 0.0407746 -0.0662326 0.3813569 168.2600034|3.7966661|158.3408697|-7.8461165|6.0650639|152.0305166 -0.000003722 -0.000005077 -0.000011968 0.000000483 -0.000006870 -0.000013139 0.000001068 0.000009116 -0.000010551 -0.000001257 -0.000012849 0.000007093 -0.000005937 -0.000000546 0.000010106 0.000001946 0.000016119 -0.000006534 0.000004574 -0.000005009 -0.000005502 -0.000007408 -0.000014410 0.000009624 -0.000005491 -0.000016419 -0.000012932 0.000015855 0.000010476 -0.000004482 0.000005889 0.000023651 0.000026851 -0.000000459 -0.000006744 0.000001631 -0.000000788 -0.000001829 0.000007006 -0.000000449 0.000003564 -0.000005178 0.000003205 0.000009186 0.000000301 0.000000582 0.000000127 -0.000006883 0.000002857 -0.000006120 -0.000003865 -0.000000198 -0.000002858 0.000007747 -0.000001586 -0.000007508 0.000001448 -0.000006303 0.000003530 0.000000450 -0.000000267 0.000001775 0.000004560 0.000001858 0.000008812 0.000001239 0.000000176 0.000004913 -0.000004962 0.000002928 -0.000002223 -0.000002219 -0.000000307 0.000001086 -0.000002025 -0.000002464 -0.000001091 0.000009252 -0.000006154 0.000004141 0.000001807 -0.000004244 -0.000005893 0.000001006 0.000005613 -0.000001049 0.000000120 140.0951 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;1;2;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4008,-2.0567,.1823;-2.5649,-2.4144,-1.0642;.5359,1.7862,.0298;1.7236,.8805,.3744;-.8208,1.2771,.5346;3.0686,1.4561,-.0778;-1.2792,-.0296,-.1215;4.2619,.5582,.2615;-2.6673,-.4487,.3552;5.5993,1.1421,-.199;-3.165,-1.7256,-.26;.7185,2.7808,.4545;.4878,1.9208,-1.0587;1.7459,.716,1.4598;1.5878,-.1056,-.0841;-.7748,1.1392,1.6226;-1.5801,2.0472,.3531;3.043,1.6259,-1.1623;3.2162,2.4413,.3839;-.5696,-.8326,.0956;-1.2902,.094,-1.21;4.1137,-.4262,-.1992;4.2887,.3901,1.3451;-3.4123,.3251,.1392;-2.6875,-.5863,1.4422;5.6098,1.291,-1.2839;6.4349,.4829,.0552;5.7862,2.1138,.2705;-4.6747,-2.8865,-.2437; Gaussian 16 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C9H18O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;1;2;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4008,-2.0567,.1823;-2.5649,-2.4144,-1.0642;.5359,1.7862,.0298;1.7236,.8805,.3744;-.8208,1.2771,.5346;3.0686,1.4561,-.0778;-1.2792,-.0296,-.1215;4.2619,.5582,.2615;-2.6673,-.4487,.3552;5.5993,1.1421,-.199;-3.165,-1.7256,-.26;.7185,2.7808,.4545;.4878,1.9208,-1.0587;1.7459,.716,1.4598;1.5878,-.1056,-.0841;-.7748,1.1392,1.6226;-1.5801,2.0472,.3531;3.043,1.6259,-1.1623;3.2162,2.4413,.3839;-.5696,-.8326,.0956;-1.2902,.094,-1.21;4.1137,-.4262,-.1992;4.2887,.3901,1.3451;-3.4123,.3251,.1392;-2.6875,-.5863,1.4422;5.6098,1.291,-1.2839;6.4349,.4829,.0552;5.7862,2.1138,.2705;-4.6747,-2.8865,-.2437; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction CONF21 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 361 A 350 A 350 540 361 44 44 598.9200324892 29 29 29 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 -0.0228128921 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.247667 0.000000 6.257957 5.334571 0.000000 6.794959 5.596214 1.532809 0.000000 4.904472 4.384649 1.534552 2.580077 0.000000 8.258219 6.905835 2.556339 1.531256 3.941375 0.000000 3.734414 2.868673 2.571885 3.176566 1.532293 4.594769 0.000000 9.049087 7.563076 3.930024 2.561258 5.140612 1.531518 5.585328 0.000000 2.370687 2.426777 3.919416 4.587740 2.533796 6.059419 1.526453 7.002682 0.000000 10.506168 8.947244 5.109349 3.926674 6.463344 2.553053 6.978004 1.530243 8.436581 0.000000 1.353666 1.217095 5.110125 5.576040 3.891301 7.000968 2.540053 7.787603 1.502159 9.221761 0.000000 7.048545 6.330695 1.096754 2.151142 2.153398 2.749700 3.495809 4.187261 4.680119 5.189869 5.991593 0.000000 6.423268 5.302189 1.097873 2.159415 2.160002 2.799767 2.793635 4.224222 4.191511 5.241525 5.222697 1.755805 0.000000 6.863004 5.895203 2.157433 1.098099 2.785473 2.159057 3.493919 2.791321 4.696085 4.216906 5.747670 2.515851 3.062296 0.000000 6.303983 4.851441 2.167573 1.095931 2.845314 2.152141 2.868180 2.776893 4.291472 4.202693 5.024350 3.062160 2.503246 1.756009 0.000000 5.043316 4.801175 2.161903 2.804808 1.097657 4.214673 2.159239 5.249695 2.776532 6.629343 4.178952 2.507855 3.065085 2.561175 3.169227 0.000000 4.982652 4.783775 2.156463 3.503709 1.096642 4.705903 2.151486 6.029555 2.722428 7.257332 4.137782 2.415004 2.507102 3.749600 3.855034 1.756330 0.000000 8.412990 6.912495 2.780635 2.158158 4.234369 1.098013 4.743888 2.157114 6.262148 2.774374 7.112324 3.057906 2.574212 3.063632 2.505647 4.750574 4.883318 0.000000 8.848155 7.687406 2.781764 2.159601 4.204211 1.097964 5.154474 2.157508 6.555046 2.776177 7.648296 2.521602 3.129894 2.509194 3.058968 4.376980 4.812565 1.756562 0.000000 4.022873 2.797980 2.843379 2.875976 2.169434 4.301703 1.093348 5.030477 2.148300 6.484004 2.767642 3.852860 3.167299 3.101728 2.283674 2.502315 3.062780 4.547231 5.013342 0.000000 4.029822 2.817503 2.781268 3.494518 2.159530 4.704913 1.095496 5.762556 2.154292 7.041775 2.779931 3.744918 2.553686 4.090559 3.096828 3.062923 2.518383 4.596238 5.325195 1.755680 0.000000 8.677535 7.021774 4.212815 2.783756 5.271526 2.156433 5.407961 1.096914 6.803689 2.160293 7.393997 4.715866 4.403919 3.108606 2.548779 5.446737 6.232372 2.507057 3.060758 4.710136 5.522173 0.000000 9.101986 7.787382 4.214616 2.786227 5.248930 2.156355 5.773101 1.096936 7.076055 2.160427 7.912694 4.388049 4.750678 2.566211 3.095726 5.126192 6.178500 3.060451 2.506347 5.163326 6.143370 1.755558 0.000000 2.579099 3.109853 4.211371 5.171208 2.789009 6.582439 2.178141 7.678800 1.095690 9.054961 2.103739 4.815988 4.380892 5.338941 5.023600 3.133636 2.523551 6.712437 6.962417 3.069734 2.525297 7.571006 7.795209 0.000000 2.585418 3.104701 4.244374 4.769686 2.789373 6.294028 2.176898 7.141385 1.095845 8.622845 2.103196 4.890200 4.756382 4.620780 4.564977 2.582298 3.057442 6.672038 6.718648 2.521830 3.074022 6.998329 7.044954 1.747563 0.000000 10.656896 8.978087 5.264586 4.245199 6.682877 2.817835 7.110105 2.177685 8.615427 1.095204 9.335214 5.400629 5.165546 4.773804 4.423505 7.016781 7.412664 2.591505 3.136010 6.678237 7.003512 2.522740 3.077189 9.184678 8.933267 0.000000 11.130005 9.520753 6.041323 4.738863 7.314797 3.506736 7.733086 2.184036 9.154715 1.094270 9.855693 6.173908 6.219081 4.900431 4.884709 7.407284 8.171718 3.780781 3.782053 7.127093 7.837693 2.505839 2.505703 9.848879 9.289033 1.768410 0.000000 11.007908 9.593082 5.265952 4.246932 6.664993 2.817646 7.393678 2.177932 8.833768 1.095200 9.754249 5.114659 5.465969 4.437611 4.762131 6.769408 7.367064 3.133034 2.593260 7.007698 7.506421 3.077266 2.523573 9.371723 8.970366 1.767537 1.768414 0.000000 0.972192 2.312376 7.004264 7.450525 5.726546 8.879409 4.439208 9.590845 3.214182 11.035735 1.904535 7.854440 7.101092 7.556698 6.854007 5.907445 5.854381 8.987093 9.541744 4.602748 4.612135 9.126360 9.674896 3.471971 3.475913 11.149248 11.613143 11.605901 0.000000 C9H18O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;1;2;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9637,-.3533,.3923;-3.3865,-1.6483,-.5494;.9864,1.4046,-.425;1.7986,.297,.2554;-.4524,1.5467,.0892;3.2502,.2336,-.228;-1.3434,.3366,-.2101;4.0704,-.8705,.4456;-2.7814,.5618,.2496;5.5175,-.9263,-.0487;-3.6983,-.5966,-.0222;1.5069,2.3593,-.2822;.9657,1.2245,-1.5078;1.7847,.4578,1.3416;1.3243,-.6756,.0819;-.4349,1.7244,1.1723;-.9055,2.4375,-.3622;3.2628,.0788,-1.315;3.7353,1.2024,-.0501;-.9476,-.5568,.2805;-1.333,.1343,-1.2867;3.5849,-1.8381,.2685;4.0594,-.7148,1.5314;-3.2205,1.4411,-.2348;-2.826,.7615,1.3261;5.5569,-1.112,-1.1273;6.0817,-1.7219,.4475;6.035,.0196,.1436;-5.5137,-1.1302,.1947; 2.6826965 0.2735966 0.2557210 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 350 RedAO= T EigKep= 4.88D-06 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 357 357 357 357 357 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -504.465389840992 -504.465389841 1 5.021606185351e+02 -2.372752481297e+03 7.672199644264e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324352884 LenY= 11324222122 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. PT83.600S 2024-09-12T00:44:42.000 -19.17424 -19.12726 -10.31746 -10.17863 -10.16101 -10.15613 -10.15438 -10.15337 -10.15171 -10.15116 -10.14839 -1.11630 -1.02922 -0.81071 -0.79064 -0.75792 -0.71330 -0.66538 -0.62056 -0.58679 -0.57061 -0.55944 -0.50846 -0.49032 -0.48705 -0.46977 -0.44684 -0.43506 -0.42325 -0.41126 -0.40447 -0.39491 -0.37924 -0.36986 -0.35425 -0.34857 -0.33991 -0.33658 -0.32678 -0.31876 -0.31460 -0.31043 -0.30167 -0.29606 -0.00975 0.00784 0.01707 0.02232 0.02839 0.03107 0.04127 0.04792 0.05062 0.05739 0.06147 0.06786 0.07322 0.07732 0.07883 0.08156 0.08992 0.09767 0.10200 0.10384 0.11492 0.11953 0.12532 0.12901 0.13671 0.14039 0.15331 0.15753 0.16280 0.16768 0.17359 0.17732 0.18530 0.18631 0.18896 0.19624 0.19955 0.20665 0.20758 0.21322 0.21697 0.22066 0.22739 0.23060 0.23666 0.23783 0.24229 0.24794 0.25153 0.25289 0.25375 0.26147 0.26365 0.26607 0.27339 0.27787 0.28190 0.29014 0.29326 0.29427 0.30277 0.30419 0.31543 0.31862 0.32852 0.33859 0.34599 0.35264 0.36069 0.37449 0.37963 0.39944 0.41822 0.42035 0.43127 0.44925 0.45440 0.47467 0.48163 0.48865 0.49689 0.50395 0.52844 0.54775 0.55528 0.55784 0.56459 0.57520 0.58804 0.61409 0.61990 0.62147 0.63762 0.64212 0.65142 0.65416 0.66964 0.67270 0.67536 0.68094 0.68909 0.69333 0.69948 0.70656 0.70937 0.72010 0.72676 0.73165 0.73699 0.74934 0.76262 0.76484 0.77428 0.78223 0.79163 0.80644 0.82226 0.83753 0.86509 0.88670 0.92261 0.94801 0.97835 0.99383 1.00422 1.02911 1.03670 1.04404 1.06662 1.09701 1.13045 1.13617 1.13941 1.14347 1.16371 1.19753 1.20396 1.22946 1.24534 1.24756 1.25830 1.26376 1.27416 1.28881 1.31099 1.36110 1.40661 1.41643 1.45941 1.47079 1.47827 1.49123 1.49463 1.50365 1.54320 1.54824 1.55107 1.55683 1.57244 1.58018 1.59314 1.59612 1.60523 1.61485 1.61784 1.62805 1.63793 1.64610 1.65210 1.66937 1.68556 1.69253 1.70614 1.72408 1.73518 1.73998 1.74767 1.74913 1.75545 1.77522 1.78017 1.78407 1.79467 1.82436 1.85128 1.85698 1.87998 1.90038 1.92812 1.94369 1.98290 1.99712 2.01177 2.02580 2.05978 2.08215 2.09037 2.10064 2.11538 2.14424 2.16367 2.19088 2.19493 2.21247 2.23048 2.26221 2.27251 2.29113 2.30200 2.33280 2.33763 2.35612 2.36746 2.39019 2.40101 2.42273 2.45184 2.45960 2.51197 2.51762 2.52811 2.53740 2.54096 2.56679 2.57850 2.58347 2.58643 2.59400 2.60147 2.61692 2.62541 2.63346 2.65797 2.66375 2.67657 2.69010 2.70725 2.72571 2.73132 2.74995 2.76293 2.76831 2.78199 2.79328 2.80161 2.83067 2.84067 2.86773 2.87492 2.89731 2.91589 2.93458 2.94897 2.96091 2.97589 2.98456 3.03089 3.05049 3.05565 3.09761 3.16219 3.16757 3.21187 3.27447 3.34379 3.37631 3.45355 3.47453 3.57907 3.65326 3.78432 3.79310 3.81091 3.81277 3.81999 3.83512 3.84215 3.85701 3.87203 3.88497 4.04858 4.05450 4.07160 4.09810 4.16879 4.24015 4.31543 4.37210 4.42045 4.95404 5.03604 5.16757 5.36789 5.58920 5.82947 23.77547 23.88029 23.89081 23.89497 23.91349 23.92082 23.93533 23.94864 23.98155 49.85432 49.98224 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.279132 -0.436288 -0.349823 -0.061161 -0.408511 -0.323747 -0.061327 -0.199107 -0.384779 -0.641900 0.192631 0.147279 0.151760 0.142208 0.144030 0.155827 0.150603 0.144672 0.145786 0.157382 0.156768 0.142647 0.143069 0.205728 0.203695 0.142092 0.145399 0.142054 0.332144 0.00000 -0.6251 2.1665 1.1181 2.5168 -64.8256 -75.1488 -71.4346 -2.0050 -1.7960 -2.6115 5.6440 -4.6791 -0.9649 -2.0050 -1.7960 -2.6115 -123.2382 5.4821 1.1265 -4.1046 -18.5273 6.1674 -9.3878 0.0357 5.6204 12.3120 -4504.8675 -552.8953 -176.4084 250.1466 31.4036 -5.2623 -9.6439 -5.8468 3.7614 -899.5314 -865.3188 -123.7517 -37.9635 -15.8162 0.3122 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTIDUENYA ALCAMI 2024-09-12T00:00:00.000 0 Wavefunction CONF21 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-504.4653898 RMSD=4.846e-09 Dipole=-0.4789028,0.5570651,0.6639513 Quadrupole=4.1449755,-2.0469799,-2.0979957,1.3096704,-0.6682635,-2.7998965 PG=C01 [X(C9H18O2)] 0 -4.400750553 -2.0566954736 0.1823376501 0 -2.5649449576 -2.4144249271 -1.0641997557 0 0.5359150651 1.7862306883 0.0297849942 0 1.7235608693 0.8805478194 0.3743697075 0 -0.8208255423 1.2770541953 0.5346048491 0 3.0685663316 1.456113479 -0.0777698643 0 -1.2791522578 -0.02959603 -0.1215383772 0 4.2619401773 0.5581672083 0.2614925599 0 -2.6673399707 -0.4487320391 0.3552419924 0 5.5993376108 1.1421208499 -0.1989536719 0 -3.1649973947 -1.7255560417 -0.26001255 0 0.7185071688 2.7807720079 0.4545396211 0 0.4877798289 1.9207854727 -1.0587476498 0 1.7458837184 0.7159759882 1.4598368849 0 1.5877757849 -0.1055947811 -0.0840513642 0 -0.7748398957 1.1391568442 1.6225939627 0 -1.5801457462 2.0471878076 0.3530828174 0 3.0429530047 1.6259273081 -1.1622698497 0 3.2161554003 2.4412997908 0.3839126649 0 -0.5696181479 -0.832598238 0.0956215112 0 -1.290206383 0.093983373 -1.2099856483 0 4.1136852595 -0.4262227591 -0.1991773056 0 4.2887355169 0.3901109787 1.3451474973 0 -3.4123472786 0.3250994707 0.1391722009 0 -2.6875478953 -0.5863220149 1.4422276328 0 5.6098484912 1.2910470572 -1.2839335791 0 6.4349101858 0.4828528856 0.05523317 0 5.7861533187 2.1138282523 0.2704581806 0 -4.6746824634 -2.8865201205 -0.2437007175 Gaussian 16 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C9H18O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;1;2;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4008,-2.0567,.1823;-2.5649,-2.4144,-1.0642;.5359,1.7862,.0298;1.7236,.8805,.3744;-.8208,1.2771,.5346;3.0686,1.4561,-.0778;-1.2792,-.0296,-.1215;4.2619,.5582,.2615;-2.6673,-.4487,.3552;5.5993,1.1421,-.199;-3.165,-1.7256,-.26;.7185,2.7808,.4545;.4878,1.9208,-1.0587;1.7459,.716,1.4598;1.5878,-.1056,-.0841;-.7748,1.1392,1.6226;-1.5801,2.0472,.3531;3.043,1.6259,-1.1623;3.2162,2.4413,.3839;-.5696,-.8326,.0956;-1.2902,.094,-1.21;4.1137,-.4262,-.1992;4.2887,.3901,1.3451;-3.4123,.3251,.1392;-2.6875,-.5863,1.4422;5.6098,1.291,-1.2839;6.4349,.4829,.0552;5.7862,2.1138,.2705;-4.6747,-2.8865,-.2437; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum CONF21 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 361 A 350 A 350 540 361 44 44 598.9200324892 29 29 29 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 -0.0228128921 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.247667 0.000000 6.257957 5.334571 0.000000 6.794959 5.596214 1.532809 0.000000 4.904472 4.384649 1.534552 2.580077 0.000000 8.258219 6.905835 2.556339 1.531256 3.941375 0.000000 3.734414 2.868673 2.571885 3.176566 1.532293 4.594769 0.000000 9.049087 7.563076 3.930024 2.561258 5.140612 1.531518 5.585328 0.000000 2.370687 2.426777 3.919416 4.587740 2.533796 6.059419 1.526453 7.002682 0.000000 10.506168 8.947244 5.109349 3.926674 6.463344 2.553053 6.978004 1.530243 8.436581 0.000000 1.353666 1.217095 5.110125 5.576040 3.891301 7.000968 2.540053 7.787603 1.502159 9.221761 0.000000 7.048545 6.330695 1.096754 2.151142 2.153398 2.749700 3.495809 4.187261 4.680119 5.189869 5.991593 0.000000 6.423268 5.302189 1.097873 2.159415 2.160002 2.799767 2.793635 4.224222 4.191511 5.241525 5.222697 1.755805 0.000000 6.863004 5.895203 2.157433 1.098099 2.785473 2.159057 3.493919 2.791321 4.696085 4.216906 5.747670 2.515851 3.062296 0.000000 6.303983 4.851441 2.167573 1.095931 2.845314 2.152141 2.868180 2.776893 4.291472 4.202693 5.024350 3.062160 2.503246 1.756009 0.000000 5.043316 4.801175 2.161903 2.804808 1.097657 4.214673 2.159239 5.249695 2.776532 6.629343 4.178952 2.507855 3.065085 2.561175 3.169227 0.000000 4.982652 4.783775 2.156463 3.503709 1.096642 4.705903 2.151486 6.029555 2.722428 7.257332 4.137782 2.415004 2.507102 3.749600 3.855034 1.756330 0.000000 8.412990 6.912495 2.780635 2.158158 4.234369 1.098013 4.743888 2.157114 6.262148 2.774374 7.112324 3.057906 2.574212 3.063632 2.505647 4.750574 4.883318 0.000000 8.848155 7.687406 2.781764 2.159601 4.204211 1.097964 5.154474 2.157508 6.555046 2.776177 7.648296 2.521602 3.129894 2.509194 3.058968 4.376980 4.812565 1.756562 0.000000 4.022873 2.797980 2.843379 2.875976 2.169434 4.301703 1.093348 5.030477 2.148300 6.484004 2.767642 3.852860 3.167299 3.101728 2.283674 2.502315 3.062780 4.547231 5.013342 0.000000 4.029822 2.817503 2.781268 3.494518 2.159530 4.704913 1.095496 5.762556 2.154292 7.041775 2.779931 3.744918 2.553686 4.090559 3.096828 3.062923 2.518383 4.596238 5.325195 1.755680 0.000000 8.677535 7.021774 4.212815 2.783756 5.271526 2.156433 5.407961 1.096914 6.803689 2.160293 7.393997 4.715866 4.403919 3.108606 2.548779 5.446737 6.232372 2.507057 3.060758 4.710136 5.522173 0.000000 9.101986 7.787382 4.214616 2.786227 5.248930 2.156355 5.773101 1.096936 7.076055 2.160427 7.912694 4.388049 4.750678 2.566211 3.095726 5.126192 6.178500 3.060451 2.506347 5.163326 6.143370 1.755558 0.000000 2.579099 3.109853 4.211371 5.171208 2.789009 6.582439 2.178141 7.678800 1.095690 9.054961 2.103739 4.815988 4.380892 5.338941 5.023600 3.133636 2.523551 6.712437 6.962417 3.069734 2.525297 7.571006 7.795209 0.000000 2.585418 3.104701 4.244374 4.769686 2.789373 6.294028 2.176898 7.141385 1.095845 8.622845 2.103196 4.890200 4.756382 4.620780 4.564977 2.582298 3.057442 6.672038 6.718648 2.521830 3.074022 6.998329 7.044954 1.747563 0.000000 10.656896 8.978087 5.264586 4.245199 6.682877 2.817835 7.110105 2.177685 8.615427 1.095204 9.335214 5.400629 5.165546 4.773804 4.423505 7.016781 7.412664 2.591505 3.136010 6.678237 7.003512 2.522740 3.077189 9.184678 8.933267 0.000000 11.130005 9.520753 6.041323 4.738863 7.314797 3.506736 7.733086 2.184036 9.154715 1.094270 9.855693 6.173908 6.219081 4.900431 4.884709 7.407284 8.171718 3.780781 3.782053 7.127093 7.837693 2.505839 2.505703 9.848879 9.289033 1.768410 0.000000 11.007908 9.593082 5.265952 4.246932 6.664993 2.817646 7.393678 2.177932 8.833768 1.095200 9.754249 5.114659 5.465969 4.437611 4.762131 6.769408 7.367064 3.133034 2.593260 7.007698 7.506421 3.077266 2.523573 9.371723 8.970366 1.767537 1.768414 0.000000 0.972192 2.312376 7.004264 7.450525 5.726546 8.879409 4.439208 9.590845 3.214182 11.035735 1.904535 7.854440 7.101092 7.556698 6.854007 5.907445 5.854381 8.987093 9.541744 4.602748 4.612135 9.126360 9.674896 3.471971 3.475913 11.149248 11.613143 11.605901 0.000000 C9H18O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;1;2;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9637,-.3533,.3923;-3.3865,-1.6483,-.5494;.9864,1.4046,-.425;1.7986,.297,.2554;-.4524,1.5467,.0892;3.2502,.2336,-.228;-1.3434,.3366,-.2101;4.0704,-.8705,.4456;-2.7814,.5618,.2496;5.5175,-.9263,-.0487;-3.6983,-.5966,-.0222;1.5069,2.3593,-.2822;.9657,1.2245,-1.5078;1.7847,.4578,1.3416;1.3243,-.6756,.0819;-.4349,1.7244,1.1723;-.9055,2.4375,-.3622;3.2628,.0788,-1.315;3.7353,1.2024,-.0501;-.9476,-.5568,.2805;-1.333,.1343,-1.2867;3.5849,-1.8381,.2685;4.0594,-.7148,1.5314;-3.2205,1.4411,-.2348;-2.826,.7615,1.3261;5.5569,-1.112,-1.1273;6.0817,-1.7219,.4475;6.035,.0196,.1436;-5.5137,-1.1302,.1947; 2.6826965 0.2735966 0.2557210 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 350 RedAO= T EigKep= 4.88D-06 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 357 357 357 357 357 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -504.465389840992 -504.465389841 1 5.021606185351e+02 -2.372752481297e+03 7.672199644264e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324352884 LenY= 11324222122 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. 1 Singlet-A 5.9642 207.88 0.0003 0.000 42 45 0.10710 43 45 0.26353 44 45 0.64036 -504.246208888 2 Singlet-A 7.3227 169.32 0.0643 0.000 43 45 -0.23658 43 46 0.20822 44 46 0.59287 3 Singlet-A 7.3392 168.93 0.0094 0.000 36 45 0.10137 43 45 0.59594 44 45 -0.23701 44 46 0.23874 4 Singlet-A 7.4907 165.52 0.0029 0.000 35 45 0.10525 39 45 0.11783 41 45 0.25725 42 45 0.60872 44 45 -0.13522 5 Singlet-A 7.6668 161.72 0.0032 0.000 38 45 -0.11353 39 45 0.19894 40 45 0.41657 41 45 0.47860 42 45 -0.16952 6 Singlet-A 7.7540 159.90 0.0021 0.000 43 46 0.46015 43 47 -0.35403 44 46 -0.19218 44 47 0.29844 7 Singlet-A 7.8718 157.50 0.0061 0.000 38 45 -0.22954 39 45 0.14815 40 45 0.41846 41 45 -0.41606 42 45 0.24234 8 Singlet-A 7.9096 156.75 0.0116 0.000 42 46 0.25159 42 47 -0.16868 43 46 -0.37077 43 47 -0.17139 43 48 0.11775 43 49 -0.10687 44 47 0.39845 9 Singlet-A 7.9611 155.74 0.0297 0.000 37 45 -0.13955 42 46 0.22045 42 47 -0.10752 43 46 0.14940 43 47 0.44369 44 46 -0.16808 44 48 0.28436 44 49 -0.16882 44 51 0.12061 10 Singlet-A 8.0156 154.68 0.0055 0.000 42 46 -0.23363 42 47 0.23889 43 46 -0.18064 43 48 -0.36647 43 49 -0.10797 44 48 0.39945 PT3275.400S 2024-09-12T00:51:34.000 -19.17424 -19.12726 -10.31746 -10.17863 -10.16101 -10.15613 -10.15438 -10.15337 -10.15171 -10.15116 -10.14839 -1.11630 -1.02922 -0.81071 -0.79064 -0.75792 -0.71330 -0.66538 -0.62056 -0.58679 -0.57061 -0.55944 -0.50846 -0.49032 -0.48705 -0.46977 -0.44684 -0.43506 -0.42325 -0.41126 -0.40447 -0.39491 -0.37924 -0.36986 -0.35425 -0.34857 -0.33991 -0.33658 -0.32678 -0.31876 -0.31460 -0.31043 -0.30167 -0.29606 -0.00975 0.00784 0.01707 0.02232 0.02839 0.03107 0.04127 0.04792 0.05062 0.05739 0.06147 0.06786 0.07322 0.07732 0.07883 0.08156 0.08992 0.09767 0.10200 0.10384 0.11492 0.11953 0.12532 0.12901 0.13671 0.14039 0.15331 0.15753 0.16280 0.16768 0.17359 0.17732 0.18530 0.18631 0.18896 0.19624 0.19955 0.20665 0.20758 0.21322 0.21697 0.22066 0.22739 0.23060 0.23666 0.23783 0.24229 0.24794 0.25153 0.25289 0.25375 0.26147 0.26365 0.26607 0.27339 0.27787 0.28190 0.29014 0.29326 0.29427 0.30277 0.30419 0.31543 0.31862 0.32852 0.33859 0.34599 0.35264 0.36069 0.37449 0.37963 0.39944 0.41822 0.42035 0.43127 0.44925 0.45440 0.47467 0.48163 0.48865 0.49689 0.50395 0.52844 0.54775 0.55528 0.55784 0.56459 0.57520 0.58804 0.61409 0.61990 0.62147 0.63762 0.64212 0.65142 0.65416 0.66964 0.67270 0.67536 0.68094 0.68909 0.69333 0.69948 0.70656 0.70937 0.72010 0.72676 0.73165 0.73699 0.74934 0.76262 0.76484 0.77428 0.78223 0.79163 0.80644 0.82226 0.83753 0.86509 0.88670 0.92261 0.94801 0.97835 0.99383 1.00422 1.02911 1.03670 1.04404 1.06662 1.09701 1.13045 1.13617 1.13941 1.14347 1.16371 1.19753 1.20396 1.22946 1.24534 1.24756 1.25830 1.26376 1.27416 1.28881 1.31099 1.36110 1.40661 1.41643 1.45941 1.47079 1.47827 1.49123 1.49463 1.50365 1.54320 1.54824 1.55107 1.55683 1.57244 1.58018 1.59314 1.59612 1.60523 1.61485 1.61784 1.62805 1.63793 1.64610 1.65210 1.66937 1.68556 1.69253 1.70614 1.72408 1.73518 1.73998 1.74767 1.74913 1.75545 1.77522 1.78017 1.78407 1.79467 1.82436 1.85128 1.85698 1.87998 1.90038 1.92812 1.94369 1.98290 1.99712 2.01177 2.02580 2.05978 2.08215 2.09037 2.10064 2.11538 2.14424 2.16367 2.19088 2.19493 2.21247 2.23048 2.26221 2.27251 2.29113 2.30200 2.33280 2.33763 2.35612 2.36746 2.39019 2.40101 2.42273 2.45184 2.45960 2.51197 2.51762 2.52811 2.53740 2.54096 2.56679 2.57850 2.58347 2.58643 2.59400 2.60147 2.61692 2.62541 2.63346 2.65797 2.66375 2.67657 2.69010 2.70725 2.72571 2.73132 2.74995 2.76293 2.76831 2.78199 2.79328 2.80161 2.83067 2.84067 2.86773 2.87492 2.89731 2.91589 2.93458 2.94897 2.96091 2.97589 2.98456 3.03089 3.05049 3.05565 3.09761 3.16219 3.16757 3.21187 3.27447 3.34379 3.37631 3.45355 3.47453 3.57907 3.65326 3.78432 3.79310 3.81091 3.81277 3.81999 3.83512 3.84215 3.85701 3.87203 3.88497 4.04858 4.05450 4.07160 4.09810 4.16879 4.24015 4.31543 4.37210 4.42045 4.95404 5.03604 5.16757 5.36789 5.58920 5.82947 23.77547 23.88029 23.89081 23.89497 23.91349 23.92082 23.93533 23.94864 23.98155 49.85432 49.98224 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.279132 -0.436288 -0.349823 -0.061161 -0.408511 -0.323747 -0.061327 -0.199107 -0.384779 -0.641900 0.192631 0.147279 0.151760 0.142208 0.144030 0.155827 0.150603 0.144672 0.145786 0.157382 0.156768 0.142647 0.143069 0.205728 0.203695 0.142092 0.145399 0.142054 0.332144 -0.00000 -0.6251 2.1665 1.1181 2.5168 -64.8256 -75.1488 -71.4346 -2.0050 -1.7960 -2.6115 5.6440 -4.6791 -0.9649 -2.0050 -1.7960 -2.6115 -123.2382 5.4821 1.1265 -4.1046 -18.5273 6.1674 -9.3878 0.0357 5.6204 12.3120 -4504.8675 -552.8953 -176.4084 250.1466 31.4036 -5.2623 -9.6439 -5.8468 3.7614 -899.5314 -865.3188 -123.7517 -37.9635 -15.8162 0.3122 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTIDUENYA ALCAMI 2024-09-12T00:00:00.000 0 Electronicspectrum CONF21 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-504.4653898 RMSD=4.822e-09 PG=C01 [X(C9H18O2)] 0 -4.400750553 -2.0566954736 0.1823376501 0 -2.5649449576 -2.4144249271 -1.0641997557 0 0.5359150651 1.7862306883 0.0297849942 0 1.7235608693 0.8805478194 0.3743697075 0 -0.8208255423 1.2770541953 0.5346048491 0 3.0685663316 1.456113479 -0.0777698643 0 -1.2791522578 -0.02959603 -0.1215383772 0 4.2619401773 0.5581672083 0.2614925599 0 -2.6673399707 -0.4487320391 0.3552419924 0 5.5993376108 1.1421208499 -0.1989536719 0 -3.1649973947 -1.7255560417 -0.26001255 0 0.7185071688 2.7807720079 0.4545396211 0 0.4877798289 1.9207854727 -1.0587476498 0 1.7458837184 0.7159759882 1.4598368849 0 1.5877757849 -0.1055947811 -0.0840513642 0 -0.7748398957 1.1391568442 1.6225939627 0 -1.5801457462 2.0471878076 0.3530828174 0 3.0429530047 1.6259273081 -1.1622698497 0 3.2161554003 2.4412997908 0.3839126649 0 -0.5696181479 -0.832598238 0.0956215112 0 -1.290206383 0.093983373 -1.2099856483 0 4.1136852595 -0.4262227591 -0.1991773056 0 4.2887355169 0.3901109787 1.3451474973 0 -3.4123472786 0.3250994707 0.1391722009 0 -2.6875478953 -0.5863220149 1.4422276328 0 5.6098484912 1.2910470572 -1.2839335791 0 6.4349101858 0.4828528856 0.05523317 0 5.7861533187 2.1138282523 0.2704581806 0 -4.6746824634 -2.8865201205 -0.2437007175 Gaussian 16 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C9H18O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;1;2;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4008,-2.0567,.1823;-2.5649,-2.4144,-1.0642;.5359,1.7862,.0298;1.7236,.8805,.3744;-.8208,1.2771,.5346;3.0686,1.4561,-.0778;-1.2792,-.0296,-.1215;4.2619,.5582,.2615;-2.6673,-.4487,.3552;5.5993,1.1421,-.199;-3.165,-1.7256,-.26;.7185,2.7808,.4545;.4878,1.9208,-1.0587;1.7459,.716,1.4598;1.5878,-.1056,-.0841;-.7748,1.1392,1.6226;-1.5801,2.0472,.3531;3.043,1.6259,-1.1623;3.2162,2.4413,.3839;-.5696,-.8326,.0956;-1.2902,.094,-1.21;4.1137,-.4262,-.1992;4.2887,.3901,1.3451;-3.4123,.3251,.1392;-2.6875,-.5863,1.4422;5.6098,1.291,-1.2839;6.4349,.4829,.0552;5.7862,2.1138,.2705;-4.6747,-2.8865,-.2437; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point CONF21 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 657 A 591 A 591 836 657 44 44 598.9200324892 29 29 29 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 -0.0228128921 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.247667 0.000000 6.257957 5.334571 0.000000 6.794959 5.596214 1.532809 0.000000 4.904472 4.384649 1.534552 2.580077 0.000000 8.258219 6.905835 2.556339 1.531256 3.941375 0.000000 3.734414 2.868673 2.571885 3.176566 1.532293 4.594769 0.000000 9.049087 7.563076 3.930024 2.561258 5.140612 1.531518 5.585328 0.000000 2.370687 2.426777 3.919416 4.587740 2.533796 6.059419 1.526453 7.002682 0.000000 10.506168 8.947244 5.109349 3.926674 6.463344 2.553053 6.978004 1.530243 8.436581 0.000000 1.353666 1.217095 5.110125 5.576040 3.891301 7.000968 2.540053 7.787603 1.502159 9.221761 0.000000 7.048545 6.330695 1.096754 2.151142 2.153398 2.749700 3.495809 4.187261 4.680119 5.189869 5.991593 0.000000 6.423268 5.302189 1.097873 2.159415 2.160002 2.799767 2.793635 4.224222 4.191511 5.241525 5.222697 1.755805 0.000000 6.863004 5.895203 2.157433 1.098099 2.785473 2.159057 3.493919 2.791321 4.696085 4.216906 5.747670 2.515851 3.062296 0.000000 6.303983 4.851441 2.167573 1.095931 2.845314 2.152141 2.868180 2.776893 4.291472 4.202693 5.024350 3.062160 2.503246 1.756009 0.000000 5.043316 4.801175 2.161903 2.804808 1.097657 4.214673 2.159239 5.249695 2.776532 6.629343 4.178952 2.507855 3.065085 2.561175 3.169227 0.000000 4.982652 4.783775 2.156463 3.503709 1.096642 4.705903 2.151486 6.029555 2.722428 7.257332 4.137782 2.415004 2.507102 3.749600 3.855034 1.756330 0.000000 8.412990 6.912495 2.780635 2.158158 4.234369 1.098013 4.743888 2.157114 6.262148 2.774374 7.112324 3.057906 2.574212 3.063632 2.505647 4.750574 4.883318 0.000000 8.848155 7.687406 2.781764 2.159601 4.204211 1.097964 5.154474 2.157508 6.555046 2.776177 7.648296 2.521602 3.129894 2.509194 3.058968 4.376980 4.812565 1.756562 0.000000 4.022873 2.797980 2.843379 2.875976 2.169434 4.301703 1.093348 5.030477 2.148300 6.484004 2.767642 3.852860 3.167299 3.101728 2.283674 2.502315 3.062780 4.547231 5.013342 0.000000 4.029822 2.817503 2.781268 3.494518 2.159530 4.704913 1.095496 5.762556 2.154292 7.041775 2.779931 3.744918 2.553686 4.090559 3.096828 3.062923 2.518383 4.596238 5.325195 1.755680 0.000000 8.677535 7.021774 4.212815 2.783756 5.271526 2.156433 5.407961 1.096914 6.803689 2.160293 7.393997 4.715866 4.403919 3.108606 2.548779 5.446737 6.232372 2.507057 3.060758 4.710136 5.522173 0.000000 9.101986 7.787382 4.214616 2.786227 5.248930 2.156355 5.773101 1.096936 7.076055 2.160427 7.912694 4.388049 4.750678 2.566211 3.095726 5.126192 6.178500 3.060451 2.506347 5.163326 6.143370 1.755558 0.000000 2.579099 3.109853 4.211371 5.171208 2.789009 6.582439 2.178141 7.678800 1.095690 9.054961 2.103739 4.815988 4.380892 5.338941 5.023600 3.133636 2.523551 6.712437 6.962417 3.069734 2.525297 7.571006 7.795209 0.000000 2.585418 3.104701 4.244374 4.769686 2.789373 6.294028 2.176898 7.141385 1.095845 8.622845 2.103196 4.890200 4.756382 4.620780 4.564977 2.582298 3.057442 6.672038 6.718648 2.521830 3.074022 6.998329 7.044954 1.747563 0.000000 10.656896 8.978087 5.264586 4.245199 6.682877 2.817835 7.110105 2.177685 8.615427 1.095204 9.335214 5.400629 5.165546 4.773804 4.423505 7.016781 7.412664 2.591505 3.136010 6.678237 7.003512 2.522740 3.077189 9.184678 8.933267 0.000000 11.130005 9.520753 6.041323 4.738863 7.314797 3.506736 7.733086 2.184036 9.154715 1.094270 9.855693 6.173908 6.219081 4.900431 4.884709 7.407284 8.171718 3.780781 3.782053 7.127093 7.837693 2.505839 2.505703 9.848879 9.289033 1.768410 0.000000 11.007908 9.593082 5.265952 4.246932 6.664993 2.817646 7.393678 2.177932 8.833768 1.095200 9.754249 5.114659 5.465969 4.437611 4.762131 6.769408 7.367064 3.133034 2.593260 7.007698 7.506421 3.077266 2.523573 9.371723 8.970366 1.767537 1.768414 0.000000 0.972192 2.312376 7.004264 7.450525 5.726546 8.879409 4.439208 9.590845 3.214182 11.035735 1.904535 7.854440 7.101092 7.556698 6.854007 5.907445 5.854381 8.987093 9.541744 4.602748 4.612135 9.126360 9.674896 3.471971 3.475913 11.149248 11.613143 11.605901 0.000000 C9H18O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:3;4;5;6;7;8;9;10;11;1;2;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9637,-.3533,.3923;-3.3865,-1.6483,-.5494;.9864,1.4046,-.425;1.7986,.297,.2554;-.4524,1.5467,.0892;3.2502,.2336,-.228;-1.3434,.3366,-.2101;4.0704,-.8705,.4456;-2.7814,.5618,.2496;5.5175,-.9263,-.0487;-3.6983,-.5966,-.0222;1.5069,2.3593,-.2822;.9657,1.2245,-1.5078;1.7847,.4578,1.3416;1.3243,-.6756,.0819;-.4349,1.7244,1.1723;-.9055,2.4375,-.3622;3.2628,.0788,-1.315;3.7353,1.2024,-.0501;-.9476,-.5568,.2805;-1.333,.1343,-1.2867;3.5849,-1.8381,.2685;4.0594,-.7148,1.5314;-3.2205,1.4411,-.2348;-2.826,.7615,1.3261;5.5569,-1.112,-1.1273;6.0817,-1.7219,.4475;6.035,.0196,.1436;-5.5137,-1.1302,.1947; 2.6826965 0.2735966 0.2557210 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 591 RedAO= T EigKep= 3.50D-06 NBF= 591 NBsUse= 591 1.00D-06 EigRej= -1.00D+00 NBFU= 591 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 642 642 642 642 642 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -504.469844481774 -504.495866466525 -0.026021984752 -504.495887045598 -0.000020579072 -504.495973184107 -0.000086138509 -504.495979826130 -0.000006642023 -504.495980961254 -0.000001135124 -504.495981030534 -0.000000069280 -504.495981047138 -0.000000016604 -504.495981047284 -0.000000000146 -504.495981047308 -0.000000000024 -504.495981047 10 5.020530695694e+02 -2.372805527939e+03 7.673499688284e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323745792 LenY= 11323313486 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. PT1952.100S 2024-09-12T00:55:40.000 -19.17351 -19.12556 -10.31425 -10.17726 -10.16000 -10.15522 -10.15355 -10.15249 -10.15089 -10.15031 -10.14735 -1.11242 -1.02565 -0.80990 -0.78987 -0.75711 -0.71246 -0.66435 -0.61956 -0.58536 -0.57020 -0.55892 -0.50688 -0.48891 -0.48610 -0.46941 -0.44617 -0.43460 -0.42273 -0.41034 -0.40398 -0.39440 -0.37877 -0.36948 -0.35387 -0.34818 -0.33926 -0.33613 -0.32660 -0.31863 -0.31448 -0.31021 -0.30121 -0.29511 -0.00826 0.00678 0.01593 0.02118 0.02717 0.02938 0.03982 0.04686 0.04900 0.05596 0.06032 0.06597 0.07166 0.07531 0.07686 0.08029 0.08757 0.09576 0.10003 0.10126 0.11273 0.11713 0.12274 0.12561 0.13439 0.13699 0.15011 0.15294 0.15997 0.16378 0.17041 0.17316 0.17981 0.18149 0.18376 0.19044 0.19474 0.20161 0.20362 0.20591 0.21123 0.21400 0.22118 0.22346 0.22954 0.23014 0.23691 0.24035 0.24468 0.24654 0.24822 0.25495 0.25701 0.26188 0.26591 0.27113 0.27448 0.28086 0.28427 0.28723 0.29190 0.29249 0.30376 0.30744 0.31568 0.32109 0.33300 0.33387 0.34129 0.34694 0.34904 0.35347 0.36057 0.36612 0.37075 0.38082 0.38603 0.38922 0.39965 0.40652 0.41018 0.41618 0.42150 0.42675 0.43935 0.44453 0.45192 0.46200 0.46542 0.47641 0.48714 0.48971 0.49971 0.51372 0.51902 0.53635 0.54176 0.54907 0.55544 0.56062 0.56928 0.57587 0.57659 0.57827 0.58619 0.59275 0.60071 0.60316 0.60756 0.61263 0.61976 0.62613 0.62807 0.63459 0.63953 0.64541 0.64609 0.65704 0.66207 0.66492 0.67478 0.68063 0.68481 0.69300 0.69798 0.70601 0.71615 0.71916 0.72981 0.73337 0.73512 0.74539 0.75222 0.76284 0.77127 0.78032 0.79937 0.80364 0.81357 0.84235 0.84869 0.86101 0.86281 0.87621 0.88064 0.88616 0.91304 0.91999 0.93800 0.94309 0.95021 0.97433 0.97547 0.97996 0.99841 1.00983 1.01541 1.02706 1.03392 1.04580 1.05251 1.06147 1.07052 1.08349 1.08702 1.08973 1.09943 1.10518 1.11258 1.11615 1.12699 1.13105 1.13921 1.15244 1.15672 1.15804 1.16198 1.17491 1.17522 1.18469 1.19512 1.19926 1.20386 1.21289 1.21759 1.22160 1.23335 1.23508 1.24725 1.25060 1.25546 1.26116 1.26240 1.29285 1.29538 1.30564 1.31320 1.33372 1.33912 1.34434 1.34846 1.35952 1.36558 1.38221 1.38651 1.38956 1.39659 1.39797 1.41612 1.41667 1.42792 1.43820 1.44744 1.45358 1.46440 1.47098 1.48355 1.48991 1.50305 1.50450 1.50785 1.51815 1.52876 1.53326 1.53992 1.54991 1.55487 1.55813 1.57316 1.58785 1.59247 1.60140 1.61581 1.63293 1.65016 1.66655 1.66884 1.67158 1.68288 1.69281 1.70892 1.71752 1.74305 1.75418 1.78389 1.78820 1.79570 1.81924 1.83498 1.84485 1.85428 1.87151 1.88382 1.89726 1.90074 1.92387 1.92729 1.93222 1.94544 1.95214 1.97330 1.99006 2.01014 2.03102 2.05089 2.06420 2.07840 2.09874 2.11028 2.12524 2.13821 2.15306 2.18236 2.19382 2.21388 2.23066 2.25570 2.27872 2.28631 2.31083 2.33093 2.35192 2.38014 2.40038 2.40795 2.43904 2.46498 2.48625 2.57177 2.67076 2.70141 2.71089 2.72483 2.75479 2.76605 2.78080 2.79181 2.80006 2.81721 2.82964 2.85748 2.87875 2.89271 2.90073 2.90450 2.91601 2.93440 2.95832 2.97627 2.98565 2.99930 3.03429 3.03707 3.04749 3.05762 3.06623 3.07645 3.08979 3.10183 3.11391 3.11489 3.13494 3.14470 3.15063 3.15832 3.17744 3.18815 3.19238 3.19751 3.20722 3.21210 3.22005 3.23147 3.24013 3.25170 3.25759 3.25928 3.27902 3.28342 3.29781 3.30855 3.31871 3.32763 3.33452 3.34316 3.35694 3.37855 3.39185 3.40436 3.42194 3.47040 3.48512 3.52377 3.53901 3.55867 3.57307 3.58262 3.59081 3.59985 3.61895 3.63448 3.64691 3.66320 3.67730 3.68722 3.70182 3.71669 3.74893 3.77617 3.78316 3.81406 3.82606 3.86499 3.87994 3.89932 3.90640 3.91338 3.92125 3.93534 3.96672 3.97324 3.98911 4.01479 4.03060 4.05013 4.08088 4.09195 4.12703 4.15657 4.17672 4.19879 4.21542 4.23747 4.24090 4.25830 4.29328 4.29934 4.31562 4.31880 4.32943 4.33897 4.35336 4.36287 4.38758 4.39777 4.41214 4.43268 4.44926 4.46287 4.48051 4.48494 4.48792 4.50447 4.51664 4.53115 4.53748 4.55398 4.55920 4.58511 4.60240 4.61252 4.62062 4.64249 4.65217 4.65889 4.66056 4.67021 4.70478 4.72820 4.74470 4.78743 4.80333 4.83287 4.83440 4.84350 4.86667 4.87097 4.88672 4.89159 4.92471 5.00146 5.06243 5.08541 5.09731 5.13752 5.15828 5.26034 5.28568 5.33210 5.34199 5.39065 5.41994 5.46995 5.47067 5.49598 5.53551 5.55140 5.55804 5.56489 5.57034 5.58177 5.60397 5.63128 5.65097 5.71004 5.75989 5.76341 5.77276 5.79987 5.82764 5.83174 5.86435 5.87822 5.89729 5.95881 6.00996 6.26455 6.30509 6.81717 6.93665 7.04652 7.10220 7.15648 7.17888 7.19668 7.21455 7.23808 7.26748 7.30422 7.32063 7.32587 7.35198 7.35936 7.37636 7.40347 7.45408 7.46869 7.61647 7.63423 7.64319 7.69042 7.74359 7.75911 7.82436 7.83198 7.84632 7.91199 7.93707 7.99712 8.01575 8.06704 8.08718 8.12367 8.17298 8.18982 8.21613 8.25730 8.29718 8.32044 8.36784 8.39434 8.47382 8.56538 8.71229 8.72908 8.79940 14.34564 14.38181 14.42503 14.45236 14.47092 14.66213 14.71867 14.84506 15.01255 15.21961 24.23094 24.30046 24.36479 24.43677 24.50034 24.53967 24.54840 24.55535 25.01725 50.16032 50.44414 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.608925 -0.815817 -0.202961 -0.304241 -0.269836 -0.391751 -0.240508 -0.146381 -0.223445 -0.602864 0.827387 0.137546 0.157205 0.149242 0.156795 0.163378 0.140515 0.154895 0.157421 0.161511 0.157124 0.149285 0.149309 0.184672 0.182052 0.155947 0.146567 0.155413 0.320464 -0.00000 -0.6243 2.2222 1.1436 2.5760 -64.9096 -74.9960 -71.2213 -2.3183 -1.9135 -2.5555 5.4661 -4.6204 -0.8457 -2.3183 -1.9135 -2.5555 -124.7399 5.3530 1.1873 -4.0820 -16.4476 7.1480 -9.5836 0.0655 5.4989 12.1332 -4503.6049 -551.7880 -175.9308 241.8318 26.9549 -4.9723 -9.2733 -5.8653 3.8086 -899.6136 -863.2340 -123.4670 -37.2125 -15.3059 0.2741 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTIDUENYA ALCAMI 2024-09-12T00:00:00.000 0 Single Point CONF21 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-504.495981 RMSD=4.042e-09 Dipole=-0.4850844,0.5740452,0.6799519 Quadrupole=4.163704,-2.1676686,-1.9960354,1.1098244,-0.8210695,-2.8362644 PG=C01 [X(C9H18O2)] 0 -4.400750553 -2.0566954736 0.1823376501 0 -2.5649449576 -2.4144249271 -1.0641997557 0 0.5359150651 1.7862306883 0.0297849942 0 1.7235608693 0.8805478194 0.3743697075 0 -0.8208255423 1.2770541953 0.5346048491 0 3.0685663316 1.456113479 -0.0777698643 0 -1.2791522578 -0.02959603 -0.1215383772 0 4.2619401773 0.5581672083 0.2614925599 0 -2.6673399707 -0.4487320391 0.3552419924 0 5.5993376108 1.1421208499 -0.1989536719 0 -3.1649973947 -1.7255560417 -0.26001255 0 0.7185071688 2.7807720079 0.4545396211 0 0.4877798289 1.9207854727 -1.0587476498 0 1.7458837184 0.7159759882 1.4598368849 0 1.5877757849 -0.1055947811 -0.0840513642 0 -0.7748398957 1.1391568442 1.6225939627 0 -1.5801457462 2.0471878076 0.3530828174 0 3.0429530047 1.6259273081 -1.1622698497 0 3.2161554003 2.4412997908 0.3839126649 0 -0.5696181479 -0.832598238 0.0956215112 0 -1.290206383 0.093983373 -1.2099856483 0 4.1136852595 -0.4262227591 -0.1991773056 0 4.2887355169 0.3901109787 1.3451474973 0 -3.4123472786 0.3250994707 0.1391722009 0 -2.6875478953 -0.5863220149 1.4422276328 0 5.6098484912 1.2910470572 -1.2839335791 0 6.4349101858 0.4828528856 0.05523317 0 5.7861533187 2.1138282523 0.2704581806 0 -4.6746824634 -2.8865201205 -0.2437007175