Gaussian 16 GINC-HAMILTON12 APULGAR Optimization propamocarb CONF22 water EM64L-G16RevC.01 28-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 34 34 52 52 412 (5D, 7F) 6-311+G(d,p) 96 96 C1[X(C9H21N2O2)] C1[X(C9H21N2O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 168.10849999999994 1 1 AuxInfo=1/0/N:8,9,5,11,6,7,10,13,12,3,4,2,1,33/CRV:9.3,12.1,14.2/rA:34nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH2H/rB:;;;;s3s5;s4s5;s3;;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s9s13;s3;/rC:-1.7232,-.706,1.1591;-1.1797,-1.7358,-.7797;3.2561,1.236,-.6652;.293,-1.5945,.9438;2.0822,-.9218,-.66;2.6125,.2357,.1676;1.4511,-2.0235,.1813;3.7677,2.3365,.1269;-.7405,2.1212,-.5437;-3.0384,-.3926,.7007;-3.1708,1.0431,.23;-.8867,-1.3707,.3453;-2.4961,1.4028,-1.0616;1.3611,-.554,-1.3951;2.9051,-1.3689,-1.2266;3.2871,-.1556,.9465;1.7902,.7202,.7016;1.1667,-2.8628,-.4519;2.1776,-2.4104,.8957;.4667,-1.1191,1.8169;4.324,3.0278,-.5055;4.4305,2.0302,.9472;2.9421,2.8962,.5691;-.2818,1.5366,.2445;-.0786,2.3836,-1.3638;-1.2625,2.9859,-.1666;-3.6911,-.5312,1.5612;-3.3616,-1.0857,-.0755;-4.2332,1.2051,.023;-2.9109,1.7487,1.0193;-2.5072,.6084,-1.814;-2.7976,2.3354,-1.5186;-1.2524,1.2202,-1.1562;4.0439,.7897,-1.1213; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6516474/Gau-2214145.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6516474/" 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 propamocarb CONF22 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 30 31 32 33 34 16 16 14 14 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 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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 -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 R29 R30 R31 R32 R33 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 13 13 13 10 12 12 6 8 34 7 12 20 6 7 14 15 16 17 18 19 21 22 23 24 25 26 33 11 27 28 13 29 30 31 32 33 1.4276 1.3431 1.2185 1.4519 1.4493 1.0138 1.4514 1.3416 1.0092 1.5185 1.5231 1.0935 1.0946 1.1023 1.0937 1.0891 1.0899 1.0896 1.0982 1.0911 1.0833 1.086 1.0781 1.2037 1.5166 1.0889 1.0897 1.5009 1.0945 1.0902 1.0942 1.0814 1.2606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A53 A54 A55 A56 A57 A58 A59 10 6 6 8 7 7 12 6 6 6 7 7 14 3 3 3 5 5 16 4 4 4 5 5 18 3 3 3 21 21 22 24 24 24 25 25 26 1 1 1 11 11 27 10 10 10 13 13 29 1 1 2 11 11 11 31 31 32 9 1 3 3 3 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 11 11 11 12 12 12 13 13 13 13 13 13 33 12 8 34 34 12 20 20 7 14 15 14 15 15 5 16 17 16 17 17 5 18 19 18 19 19 21 22 23 22 23 23 25 26 33 26 33 33 11 27 28 27 28 28 13 29 30 29 30 30 2 4 4 31 32 33 32 33 33 13 119.202 111.4794 107.4132 107.8101 121.0995 117.1541 117.3051 113.2735 109.8969 109.3252 109.9598 107.5749 106.564 111.5533 112.2468 107.9524 109.1606 109.9458 105.8059 114.0131 108.9572 107.0031 110.1521 110.036 106.3564 110.1732 114.173 110.1163 107.6004 107.2254 107.2733 114.947 112.5432 98.4161 111.4356 93.1976 124.912 112.827 105.697 111.2433 108.2679 110.8032 107.6995 117.0462 106.4746 111.541 103.7744 111.143 105.82 123.9124 111.0939 124.9842 114.4054 116.4243 118.2504 109.428 81.5576 111.613 105.8421 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 10 10 8 8 8 34 34 34 6 6 6 34 34 34 12 12 12 20 20 20 7 7 20 20 7 7 7 14 14 14 15 15 15 6 6 6 14 14 14 15 15 15 24 25 26 1 1 1 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 11 31 32 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 10 10 10 12 12 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 425 A 412 A 636 425 890.6396212239 34 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= 412 RedAO= T EigKep= 1.75D-05 NBF= 412 NBsUse= 412 1.00D-06 EigRej= -1.00D+00 NBFU= 412 Berny optimization. local minimum Step number 46 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00310 0.00335 0.00418 0.00523 0.00654 0.00930 0.00987 0.01060 0.01181 0.01716 0.01968 0.02533 0.03208 0.03469 0.03816 0.04233 0.04424 0.04900 0.04940 0.05090 0.05289 0.05515 0.05630 0.05795 0.06720 0.07178 0.07614 0.07666 0.08474 0.09202 0.09449 0.09727 0.10128 0.10721 0.10834 0.11195 0.11589 0.11746 0.12327 0.12803 0.12903 0.13653 0.14264 0.14919 0.15625 0.15836 0.16037 0.16094 0.17001 0.18152 0.19771 0.21673 0.21928 0.22425 0.22887 0.23607 0.23791 0.24690 0.25366 0.26553 0.28312 0.28978 0.30503 0.31397 0.31829 0.32547 0.33431 0.33873 0.34207 0.34248 0.34322 0.34407 0.34499 0.34700 0.34809 0.34853 0.34865 0.34913 0.35019 0.35133 0.35252 0.35386 0.36183 0.36313 0.37176 0.37577 0.38175 0.41110 0.44281 0.45662 0.46102 0.49999 0.57810 0.93888 1.69815 -3.71234722e-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 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 2.74004 2.57403 2.31960 2.77521 2.77156 1.92238 2.76994 2.54903 1.91114 2.88240 2.89299 2.06911 2.07175 2.08540 2.06894 2.05954 2.06293 2.06346 2.08082 2.06615 2.06706 2.04686 2.04456 2.28618 2.87112 2.05916 2.05839 2.83544 2.07628 2.06274 2.06818 2.04624 2.42244 2.07995 1.94514 1.87460 1.88368 2.11390 2.05248 2.02370 1.97436 1.91913 1.90792 1.90726 1.88121 1.87079 1.95143 1.94559 1.88128 1.90356 1.92195 1.85766 1.98246 1.88298 1.86811 1.92277 1.92768 1.87585 1.91837 1.97705 1.91400 1.88871 1.88319 1.87987 1.98312 1.95882 1.52563 2.01966 1.88001 2.04068 1.92067 1.84890 1.91895 1.91691 1.94830 1.90747 2.03101 1.87861 1.93559 1.80629 1.93676 1.86257 2.16207 1.93184 2.18916 2.02056 2.02236 1.92682 1.93825 1.48233 2.00832 1.93188 -2.02603 2.18601 0.12695 0.04299 -3.08352 -3.09262 -0.95673 1.07584 -1.03282 1.10307 3.13565 3.06075 0.94572 -1.15487 1.00642 -1.10861 3.07398 1.34241 -0.79431 -2.80846 -1.33083 2.81562 0.80148 -2.88924 0.26772 -0.20871 2.94825 3.09812 0.93838 -1.09408 -1.04741 3.07604 1.04358 1.00187 -1.15787 3.09286 1.11688 -3.05172 -0.98207 -1.02737 1.08721 -3.12633 -3.05485 -0.94027 1.12938 2.84087 -1.45269 0.85656 1.33355 -2.93340 -0.90198 -2.92074 -0.90450 1.12692 -0.80219 1.21405 -3.03772 0.82861 -3.13944 -0.81711 -1.22775 1.08739 -2.87347 3.06356 -0.90449 1.41784 -1.69911 2.56582 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-0.00022 -0.00017 -0.00018 -0.00021 -0.00009 -0.00004 -0.00011 -0.00007 -0.00002 -0.00009 -0.00004 0.00000 -0.00006 0.00002 -0.00001 -0.00005 0.00003 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00002 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00004 -0.00005 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00004 0.00005 0.00000 -0.00001 -0.00001 0.00001 0.00003 -0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00005 -0.00008 0.00003 0.00005 0.00006 0.00007 0.00012 -0.00013 -0.00013 -0.00013 -0.00017 -0.00016 -0.00016 -0.00009 -0.00008 -0.00009 -0.00006 -0.00005 -0.00006 -0.00005 -0.00007 -0.00005 0.00022 0.00020 0.00021 0.00009 0.00014 -0.00018 -0.00013 -0.00004 -0.00005 -0.00005 -0.00003 -0.00004 -0.00004 -0.00005 -0.00005 -0.00006 0.00011 0.00011 0.00012 0.00010 0.00011 0.00011 0.00011 0.00012 0.00012 -0.00002 -0.00006 -0.00008 -0.00021 -0.00021 -0.00023 -0.00024 -0.00024 -0.00026 -0.00022 -0.00023 -0.00025 -0.00007 -0.00009 -0.00005 -0.00006 -0.00008 -0.00004 -0.00004 -0.00006 -0.00002 0.00007 0.00007 0.00008 2.74007 2.57404 2.31959 2.77521 2.77157 1.92238 2.76995 2.54905 1.91114 2.88240 2.89298 2.06911 2.07175 2.08540 2.06894 2.05954 2.06293 2.06346 2.08082 2.06615 2.06706 2.04687 2.04455 2.28615 2.87112 2.05916 2.05839 2.83544 2.07629 2.06274 2.06818 2.04624 2.42241 2.07994 1.94513 1.87459 1.88367 2.11386 2.05243 2.02368 1.97435 1.91914 1.90792 1.90726 1.88122 1.87077 1.95144 1.94559 1.88127 1.90356 1.92195 1.85766 1.98246 1.88298 1.86810 1.92279 1.92767 1.87585 1.91836 1.97705 1.91401 1.88870 1.88319 1.87987 1.98308 1.95887 1.52563 2.01964 1.88001 2.04069 1.92070 1.84887 1.91894 1.91690 1.94831 1.90748 2.03103 1.87859 1.93560 1.80629 1.93677 1.86255 2.16206 1.93184 2.18918 2.02057 2.02234 1.92681 1.93825 1.48232 2.00837 1.93180 -2.02600 2.18606 0.12701 0.04306 -3.08340 -3.09276 -0.95686 1.07571 -1.03298 1.10291 3.13549 3.06066 0.94564 -1.15496 1.00636 -1.10867 3.07392 1.34237 -0.79438 -2.80852 -1.33062 2.81582 0.80169 -2.88915 0.26786 -0.20889 2.94812 3.09808 0.93833 -1.09412 -1.04744 3.07600 1.04354 1.00182 -1.15793 3.09280 1.11699 -3.05160 -0.98196 -1.02727 1.08732 -3.12622 -3.05474 -0.94015 1.12950 2.84086 -1.45275 0.85649 1.33334 -2.93361 -0.90221 -2.92097 -0.90474 1.12666 -0.80241 1.21383 -3.03796 0.82854 -3.13954 -0.81717 -1.22780 1.08731 -2.87351 3.06352 -0.90455 1.41782 -1.69904 2.56589 0.63040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.000942 0.000206 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.808297e-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 R29 R30 R31 R32 R33 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 13 13 13 10 12 12 6 8 34 7 12 20 6 7 14 15 16 17 18 19 21 22 23 24 25 26 33 11 27 28 13 29 30 31 32 33 1.45 1.3621 1.2275 1.4686 1.4666 1.0173 1.4658 1.3489 1.0113 1.5253 1.5309 1.0949 1.0963 1.1035 1.0948 1.0899 1.0917 1.0919 1.1011 1.0934 1.0938 1.0832 1.0819 1.2098 1.5193 1.0897 1.0893 1.5004 1.0987 1.0916 1.0944 1.0828 1.2819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A53 A54 A55 A56 A57 A58 A59 10 6 6 8 7 7 12 6 6 6 7 7 14 3 3 3 5 5 16 4 4 4 5 5 18 3 3 3 21 21 22 24 24 24 25 25 26 1 1 1 11 11 27 10 10 10 13 13 29 1 1 2 11 11 11 31 31 32 9 1 3 3 3 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 11 11 11 12 12 12 13 13 13 13 13 13 33 12 8 34 34 12 20 20 7 14 15 14 15 15 5 16 17 16 17 17 5 18 19 18 19 19 21 22 23 22 23 23 25 26 33 26 33 33 11 27 28 27 28 28 13 29 30 29 30 30 2 4 4 31 32 33 32 33 33 13 119.1726 111.4483 107.4067 107.9271 121.1178 117.5984 115.9495 113.1223 109.9582 109.3159 109.2779 107.7853 107.1881 111.809 111.4741 107.7893 109.0657 110.1197 106.4362 113.5868 107.8869 107.0348 110.1668 110.4478 107.4784 109.9142 113.2766 109.6643 108.2149 107.8987 107.7084 113.6246 112.232 87.4121 115.7178 107.7169 116.9225 110.0463 105.9342 109.9479 109.8308 111.6296 109.2898 116.3685 107.6363 110.901 103.4927 110.9684 106.7173 123.8778 110.6861 125.4299 115.7696 115.8725 110.3989 111.0538 84.9311 115.0685 110.6886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 10 10 8 8 8 34 34 34 6 6 6 34 34 34 12 12 12 20 20 20 7 7 20 20 7 7 7 14 14 14 15 15 15 6 6 6 14 14 14 15 15 15 24 25 26 1 1 1 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 11 31 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 10 10 10 12 12 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 33 33 33 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 33 33 11 27 28 2 4 5 16 17 5 16 17 21 22 23 21 22 23 5 18 19 5 18 19 1 2 1 2 3 16 17 3 16 17 3 16 17 4 18 19 4 18 19 4 18 19 13 13 13 13 29 30 13 29 30 13 29 30 31 32 33 31 32 33 31 32 33 9 9 -116.0832 125.2492 7.2737 2.4633 -176.6726 -177.1942 -54.8168 61.6413 -59.1761 63.2013 179.6594 175.368 54.1857 -66.1693 57.6635 -63.5188 176.1262 76.9146 -45.5108 -160.9129 -76.2512 161.3234 45.9213 -165.5412 15.3393 -11.9582 168.9222 177.5093 53.7653 -62.6859 -60.0119 176.2441 59.7929 57.4029 -66.3411 177.2077 63.9928 -174.8504 -56.2685 -58.8642 62.2926 -179.1255 -175.0303 -53.8734 64.7084 162.7701 -83.233 49.0775 76.4066 -168.0714 -51.6797 -167.3458 -51.8238 64.5678 -45.9619 69.5601 -174.0483 47.4756 -179.8769 -46.8172 -70.3447 62.3027 -164.6375 175.5291 -51.8234 81.2363 -97.3521 147.0104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0326097643 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 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:8,9,5,11,6,7,10,13,12,3,4,2,1,33/CRV:9.3,12.1,14.2/rA:34nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH2H/rB:;;;;s3s5;s4s5;s3;;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s9s13;s3;/rC:-1.7232,-.706,1.1591;-1.1797,-1.7358,-.7797;3.2561,1.236,-.6652;.293,-1.5945,.9438;2.0822,-.9218,-.6599;2.6125,.2357,.1676;1.4511,-2.0235,.1813;3.7677,2.3365,.1269;-.7405,2.1212,-.5437;-3.0384,-.3926,.7007;-3.1708,1.0431,.23;-.8867,-1.3707,.3453;-2.4961,1.4028,-1.0616;1.361,-.554,-1.3951;2.9051,-1.3689,-1.2266;3.2871,-.1556,.9465;1.7902,.7202,.7016;1.1667,-2.8628,-.4519;2.1776,-2.4104,.8957;.4667,-1.1191,1.8169;4.324,3.0278,-.5055;4.4305,2.0302,.9472;2.9421,2.8962,.5691;-.2818,1.5366,.2445;-.0786,2.3836,-1.3638;-1.2625,2.9859,-.1666;-3.6911,-.5312,1.5612;-3.3616,-1.0857,-.0755;-4.2333,1.2051,.023;-2.9109,1.7487,1.0193;-2.5071,.6084,-1.814;-2.7976,2.3354,-1.5186;-1.2524,1.2202,-1.1561;4.0439,.7897,-1.1213; 0.000000 2.261612 0.000000 5.647390 5.340520 0.000000 2.213842 2.271418 4.402315 0.000000 4.223362 3.364092 2.456388 2.495154 0.000000 4.546292 4.377838 1.451924 3.054923 1.518503 0.000000 3.573299 2.815587 3.820847 1.451428 1.523118 2.540365 0.000000 6.361841 6.471713 1.449257 5.309816 3.751869 2.397793 4.937595 0.000000 3.443601 3.889119 4.095265 4.133696 4.152188 3.911969 4.744219 4.562896 0.000000 1.427562 2.729578 6.643658 3.549920 5.324629 5.710653 4.804718 7.355275 3.625995 0.000000 2.453162 3.564583 6.491836 4.411873 5.678623 5.839750 5.546957 7.058825 2.769020 1.516633 0.000000 1.343130 1.218486 4.997842 1.341650 3.166424 3.854439 2.432763 5.954392 3.606257 2.390166 3.325199 0.000000 3.158474 3.415187 5.768282 4.559054 5.150337 5.382477 5.372649 6.443595 1.966339 2.573558 1.500946 3.501719 0.000000 4.007494 2.868967 2.707031 2.773808 1.093527 2.152185 2.157037 4.057548 3.506857 4.875813 5.072426 2.957752 4.337986 0.000000 5.249037 4.125532 2.687661 3.403611 1.094607 2.145724 2.127179 4.038069 5.092849 6.323961 6.697447 4.104671 6.073094 1.753982 0.000000 5.044984 5.042781 2.129532 3.321937 2.149323 1.102270 2.728692 2.667099 4.860682 6.334704 6.607215 4.388475 6.317203 3.058072 2.518034 0.000000 3.819320 4.128723 2.069570 2.767303 2.152920 1.093682 2.813124 2.617947 3.149261 4.955085 4.993795 3.415301 4.684765 2.490772 3.053718 1.751532 0.000000 3.949576 2.623624 4.605548 2.078450 2.156183 3.474947 1.089138 5.842386 5.337273 5.011352 5.876685 2.660524 5.655440 2.501635 2.419509 3.712252 3.815389 0.000000 4.265100 3.812329 4.110415 2.054198 2.155295 2.778756 1.089908 5.064869 5.578783 5.596100 6.401220 3.282371 6.341585 3.059591 2.473535 2.513517 3.160438 1.744334 0.000000 2.323638 3.135803 4.414477 1.009174 2.963663 3.026598 2.112356 5.068942 4.186820 3.749590 4.519414 2.015106 4.839864 3.381735 3.907783 3.104925 2.525536 2.945812 2.333034 0.000000 7.299391 7.284113 2.092039 6.301999 4.544077 3.343311 5.851604 1.089572 5.145140 8.207209 7.787965 6.871821 7.033054 4.732854 4.675905 3.649295 3.633526 6.683627 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AuxInfo=1/0/N:8,9,5,11,6,7,10,13,12,3,4,2,1,33/CRV:9.3,12.1,14.2/rA:34nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH2H/rB:;;;;s3s5;s4s5;s3;;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s9s13;s3;/rC:1.9101,-.6737,-.895;1.3775,-1.6141,1.1195;-3.4428,.8857,.3944;-.0328,-1.747,-.6803;-1.9993,-1.1012,.7353;-2.6328,-.1439,-.2692;-1.1968,-2.2237,.0723;-4.1012,1.7612,-.5808;.5663,2.1662,.3045;3.211,-.2379,-.4257;3.2777,1.2798,-.4109;1.0968,-1.3657,-.0494;2.5647,1.9673,.7162;-1.3487,-.5475,1.4201;-2.7869,-1.565,1.3406;-3.2307,-.7243,-.9926;-1.8544,.3642,-.8477;-.8432,-2.928,.8252;-1.8243,-2.7793,-.6272;-.2002,-1.323,-1.583;-4.7597,2.4633,-.0653;-4.6987,1.2119,-1.3249;-3.3485,2.3414,-1.1214;-.1171,1.3146,.3697;.309,2.9811,.97;.7766,2.4448,-.7195;3.9339,-.6328,-1.139;3.4107,-.6583,.5591;4.3281,1.5654,-.2618;2.9739,1.6924,-1.3747;2.7537,1.5633,1.7156;2.6157,3.0489,.7178;1.3889,1.4787,.8652;-4.1671,.4078,.9253; 0.9767267 0.4157355 0.3241440 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= 425 425 425 425 425 MxSgAt= 34 MxSgA2= 34. 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= 412 RedAO= T EigKep= 1.81D-05 NBF= 412 NBsUse= 412 1.00D-06 EigRej= -1.00D+00 NBFU= 412 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= 425 425 425 425 425 MxSgAt= 34 MxSgA2= 34. 1 1.81752778e+00 3.54901761e+00 -5.35715211e-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 30 31 32 33 34 8 8 7 7 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 1 1 1 -0.000451900 0.005479618 0.011027403 -0.004128796 -0.004067648 -0.015238439 0.001050184 0.000003093 -0.005758528 0.002524453 -0.001196230 0.005571851 0.000614302 -0.000576307 -0.003279622 -0.005358699 -0.003763686 0.004598488 0.005767499 -0.005650833 -0.001806669 0.002894213 0.009365365 0.003332129 0.004610528 0.004732128 0.002344651 -0.011865186 0.000618092 -0.001629464 -0.001775953 0.002170512 0.000482168 0.005919558 -0.002436354 0.003930693 -0.005061216 0.002211939 -0.003103271 -0.001596445 0.000484317 0.000162858 0.001276805 -0.000503599 -0.000537247 0.001705035 -0.000219467 0.000452932 -0.000607727 0.000242888 0.000130022 -0.001696359 -0.000201052 -0.000965266 0.001013559 -0.000018381 0.001400427 -0.001444525 0.001591808 0.001060485 0.001072678 0.001102465 -0.001419479 0.001232788 -0.001995384 0.001624446 -0.001886759 0.000515872 0.000836458 -0.000095198 -0.002429659 0.001202806 0.001348640 0.000292238 -0.002552860 -0.000508010 0.001525684 0.000607615 0.000518739 -0.000408400 0.001508660 0.002665803 -0.001025374 -0.000777349 -0.002106032 -0.000023653 -0.000176909 0.000921444 0.000037362 0.001064009 0.000854780 -0.002197353 -0.000652789 -0.000519122 0.001038322 -0.000114445 0.001247029 -0.003378031 -0.000886114 0.001863888 -0.001320291 -0.002439651 0.015238439 0.003352884 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -615.563588381046 -615.563588742108 -0.000000361062 -615.563588744725 -0.000000002618 -615.563588746025 -0.000000001300 -615.563588746262 -0.000000000237 -615.563588746303 -0.000000000040 -615.563588746 6 6.127264262613e+02 -3.175194070885e+03 1.068506475449e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415207824 LenY= 1415026758 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) PT110001.200S 2024-10-28T21:37:33.000 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 30 31 32 33 34 O O N N 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 H H H -0.131238 -0.472738 -0.249751 -0.269897 -0.055381 -0.505656 -0.292400 -0.325738 -0.484934 -0.122003 -0.216122 0.118487 -0.374765 0.169646 0.153754 0.133534 0.146770 0.182686 0.175356 0.314861 0.146615 0.123273 0.141071 0.263970 0.254541 0.263254 0.196690 0.195962 0.217551 0.217099 0.267196 0.283551 0.292664 0.242092 1.00000 -19.17154 -19.11211 -14.34254 -14.29722 -10.33218 -10.26702 -10.24244 -10.23375 -10.20367 -10.19748 -10.18414 -10.17775 -10.16308 -1.11605 -1.02751 -0.93818 -0.89927 -0.85160 -0.78594 -0.76808 -0.71493 -0.68757 -0.64583 -0.62599 -0.60388 -0.57690 -0.56645 -0.52714 -0.50462 -0.49213 -0.47961 -0.47743 -0.47457 -0.46217 -0.45590 -0.44493 -0.44163 -0.43020 -0.41561 -0.41082 -0.39820 -0.39745 -0.38860 -0.37858 -0.35746 -0.35693 -0.34079 -0.33481 -0.31415 -0.30488 -0.27026 -0.23365 -0.07116 0.00224 0.01533 0.01739 0.01790 0.02340 0.03036 0.03509 0.03827 0.04226 0.05250 0.05771 0.06064 0.06235 0.06766 0.07625 0.07639 0.08230 0.08508 0.08861 0.09649 0.09911 0.10344 0.10896 0.11036 0.11208 0.11852 0.12551 0.13321 0.13443 0.13946 0.14669 0.15107 0.15197 0.15744 0.16054 0.17088 0.17199 0.17981 0.18094 0.18560 0.18920 0.19154 0.19689 0.19762 0.20718 0.20908 0.21368 0.21590 0.21912 0.22022 0.22363 0.22961 0.23198 0.23497 0.23951 0.24305 0.24927 0.25424 0.26072 0.26394 0.26686 0.26962 0.27241 0.27406 0.28454 0.28655 0.28998 0.29363 0.30215 0.30460 0.31571 0.31929 0.32291 0.32700 0.33448 0.34530 0.35676 0.36652 0.37020 0.37990 0.38607 0.38813 0.40564 0.42174 0.42306 0.43050 0.43767 0.44187 0.45399 0.46146 0.47009 0.48011 0.48952 0.49843 0.51870 0.53101 0.53533 0.54725 0.55741 0.56955 0.58243 0.58846 0.59276 0.60760 0.61059 0.61969 0.62568 0.63542 0.63989 0.65069 0.65532 0.66349 0.66894 0.67324 0.68064 0.69073 0.69357 0.70043 0.70413 0.70535 0.71759 0.72336 0.72959 0.73412 0.73661 0.74093 0.74982 0.75424 0.76352 0.77688 0.79594 0.80830 0.82354 0.83816 0.85589 0.87166 0.89779 0.90328 0.90825 0.93336 0.94695 0.94838 0.96265 0.98965 1.00217 1.01241 1.02938 1.04825 1.06276 1.07034 1.08713 1.10887 1.11824 1.14232 1.16567 1.18120 1.19257 1.21266 1.21762 1.23053 1.23651 1.26165 1.27029 1.28032 1.29201 1.31084 1.33102 1.33900 1.36849 1.38573 1.39497 1.43155 1.43499 1.44665 1.45471 1.46671 1.47289 1.48199 1.50231 1.51087 1.52872 1.54208 1.54481 1.56225 1.56895 1.57280 1.57317 1.58779 1.60323 1.61055 1.61831 1.63195 1.63729 1.64791 1.65443 1.65868 1.66363 1.67330 1.68492 1.69245 1.70743 1.72182 1.72964 1.73340 1.75201 1.75730 1.76575 1.77746 1.78780 1.79616 1.80116 1.81985 1.82484 1.83923 1.85400 1.85936 1.88902 1.89327 1.91378 1.92640 1.94799 1.94831 1.96841 1.99200 1.99377 2.01603 2.04479 2.05612 2.06472 2.08269 2.09860 2.12039 2.14147 2.14865 2.15483 2.16501 2.16945 2.19750 2.20697 2.22132 2.24683 2.25164 2.26600 2.29178 2.33193 2.33781 2.34109 2.39394 2.41705 2.42455 2.44262 2.45177 2.47232 2.47627 2.48507 2.49555 2.50086 2.51185 2.51621 2.52636 2.54874 2.56683 2.57491 2.57751 2.58953 2.59411 2.60911 2.61451 2.62945 2.64144 2.65009 2.66498 2.67849 2.69244 2.70482 2.71553 2.72742 2.73566 2.73700 2.75337 2.75549 2.77067 2.77800 2.79554 2.81004 2.81808 2.84417 2.85284 2.86376 2.87524 2.88066 2.90048 2.90991 2.93802 2.94848 2.95623 2.97383 3.01559 3.04699 3.06070 3.07030 3.11305 3.12716 3.16298 3.18828 3.20730 3.33058 3.34819 3.35836 3.37287 3.38277 3.41258 3.49067 3.50053 3.58462 3.63454 3.65223 3.74790 3.78278 3.79273 3.80474 3.82470 3.83140 3.83898 3.85780 3.86995 3.87750 3.98256 4.00824 4.06035 4.11235 4.12162 4.14569 4.20586 4.31751 4.35997 4.78617 4.81669 4.88295 4.91290 5.06296 5.10546 5.21864 5.38872 5.69478 5.87830 23.81046 23.81818 23.85882 23.87094 23.89686 23.90953 23.92901 23.93186 23.93909 35.57525 35.60739 49.90535 50.01419 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 30 31 32 33 34 O O N N 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 H H H -0.129178 -0.475314 -0.259299 -0.253005 -0.039233 -0.530899 -0.312768 -0.322500 -0.438226 -0.116459 -0.261067 0.109182 -0.350663 0.170427 0.155988 0.135072 0.158305 0.184466 0.176635 0.312694 0.148111 0.125144 0.142622 0.257725 0.248045 0.264981 0.200815 0.197614 0.224286 0.218602 0.268535 0.280851 0.266384 0.242127 1.00000 2.19604784e+00 3.66469492e+00 -5.93635507e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5818 9.3147 -1.5089 10.9635 -41.3604 -62.8348 -80.6733 24.8749 2.5183 7.0337 20.2624 -1.2119 -19.0505 24.8749 2.5183 7.0337 71.4795 55.0597 -6.1294 26.7531 39.1912 1.8702 8.3247 11.2975 0.6833 18.9695 -2493.3642 -1110.3014 -323.7673 123.9594 -38.8499 119.6804 35.1491 1.9880 20.2929 -633.9841 -559.5198 -255.9637 18.9802 12.7839 39.2380 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -615.5635887 4.02E-9 5.18E-6 19.0970115,-7.0437364,-12.0532751,-15.5481252,5.1878274,-6.2129436 C01 [X(C9H21N2O2)] -2.5932777 3.4464718 -0.0419674 0.000000400 -0.000004192 0.000003383 -0.000002472 0.000007928 0.000006590 -0.000000212 -0.000003215 0.000002903 -0.000006389 -0.000009455 0.000005648 -0.000002009 -0.000002398 -0.000000407 0.000003223 -0.000003357 0.000001917 0.000000891 0.000001442 -0.000010923 0.000000715 -0.000004645 0.000007673 0.000002033 -0.000008123 0.000013452 -0.000007946 0.000003736 -0.000009615 0.000007595 0.000003678 -0.000001123 0.000000912 -0.000002162 -0.000027739 -0.000001508 0.000007756 -0.000000690 0.000000067 0.000002049 -0.000002275 -0.000002391 0.000000332 -0.000004666 -0.000002146 -0.000005842 -0.000000379 0.000001885 -0.000003139 0.000002291 -0.000002057 -0.000001012 -0.000005754 -0.000003322 -0.000003885 -0.000005590 0.000000697 -0.000002760 -0.000004773 0.000002604 -0.000003677 0.000008624 0.000000473 -0.000006188 0.000005248 0.000002546 -0.000004107 0.000006762 0.000003370 0.000006295 -0.000002788 0.000002707 0.000003309 0.000003283 -0.000002620 0.000001748 0.000003283 0.000001452 0.000001384 -0.000002541 -0.000001568 0.000003236 -0.000004337 0.000000503 0.000004687 -0.000001846 -0.000001908 0.000000456 0.000001752 0.000001587 0.000009110 0.000000624 0.000002335 0.000003712 0.000004202 -0.000000970 0.000007387 0.000003646 0.000001522 -0.000000088 0.000004165 168.10849999999994 AuxInfo=1/0/N:8,9,5,11,6,7,10,13,12,3,4,2,1,33/CRV:9.3,12.1,14.2/rA:34nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH2H/rB:;;;;s3s5;s4s5;s3;;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s9s13;s3;/rC:-1.755,-.6392,1.0673;-1.1401,-1.885,-.7482;3.3711,1.222,-.6668;.2953,-1.5136,.9976;2.16,-.9398,-.5776;2.6908,.2564,.206;1.4979,-1.9952,.3119;3.9356,2.3355,.1028;-.7567,2.0473,-.6921;-3.102,-.4475,.5662;-3.3416,1.0225,.2658;-.8771,-1.3872,.3426;-2.7237,1.5546,-.9938;1.4432,-.603,-1.3337;2.9889,-1.4219,-1.109;3.3588,-.1048,1.0067;1.8658,.7776,.7024;1.2189,-2.8656,-.2818;2.1921,-2.3336,1.0835;.4228,-.9082,1.7976;4.5042,2.9935,-.5576;4.5998,2.0086,.918;3.1275,2.9225,.5475;.0186,1.2794,-.6165;-.6012,2.7424,-1.508;-.9865,2.4927,.2668;-3.7676,-.7749,1.3644;-3.263,-1.0686,-.314;-4.4193,1.1568,.0992;-3.0766,1.6435,1.1235;-2.876,.9477,-1.8917;-2.8977,2.6034,-1.1989;-1.5015,1.1788,-1.0852;4.1395,.7335,-1.1204; Gaussian 16 GINC-HAMILTON12 APULGAR Optimization propamocarb CONF22 water EM64L-G16RevC.01 96 C1[X(C9H21N2O2)] 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 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:8,9,5,11,6,7,10,13,12,3,4,2,1,33/CRV:9.3,12.1,14.2/rA:34nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH2H/rB:;;;;s3s5;s4s5;s3;;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s9s13;s3;/rC:-1.755,-.6392,1.0673;-1.1401,-1.885,-.7482;3.3711,1.222,-.6668;.2953,-1.5136,.9976;2.16,-.9398,-.5776;2.6908,.2564,.206;1.4979,-1.9952,.3119;3.9356,2.3355,.1028;-.7567,2.0473,-.6921;-3.102,-.4475,.5662;-3.3416,1.0225,.2658;-.8771,-1.3872,.3426;-2.7237,1.5546,-.9938;1.4432,-.603,-1.3337;2.9889,-1.4219,-1.109;3.3588,-.1048,1.0067;1.8658,.7776,.7024;1.2189,-2.8656,-.2818;2.1921,-2.3336,1.0835;.4228,-.9082,1.7976;4.5042,2.9935,-.5576;4.5998,2.0086,.918;3.1275,2.9225,.5475;.0186,1.2794,-.6165;-.6012,2.7424,-1.508;-.9865,2.4927,.2668;-3.7676,-.7749,1.3644;-3.263,-1.0686,-.314;-4.4193,1.1568,.0992;-3.0766,1.6435,1.1235;-2.876,.9477,-1.8917;-2.8977,2.6034,-1.1989;-1.5015,1.1788,-1.0852;4.1395,.7335,-1.1204; Optimization propamocarb CONF22 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 30 31 32 33 34 16 16 14 14 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 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 2 2 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 1 1 1 5.6000000 5.6000000 4.5500000 4.5500000 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 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 R29 R30 R31 R32 R33 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 13 13 13 10 12 12 6 8 34 7 12 20 6 7 14 15 16 17 18 19 21 22 23 24 25 26 33 11 27 28 13 29 30 31 32 33 1.45 1.3621 1.2275 1.4686 1.4666 1.0173 1.4658 1.3489 1.0113 1.5253 1.5309 1.0949 1.0963 1.1035 1.0948 1.0899 1.0917 1.0919 1.1011 1.0934 1.0938 1.0832 1.0819 1.2098 1.5193 1.0897 1.0893 1.5004 1.0987 1.0916 1.0944 1.0828 1.2819 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A53 A54 A55 A56 A57 A58 A59 10 6 6 8 7 7 12 6 6 6 7 7 14 3 3 3 5 5 16 4 4 4 5 5 18 3 3 3 21 21 22 24 24 24 25 25 26 1 1 1 11 11 27 10 10 10 13 13 29 1 1 2 11 11 11 31 31 32 9 1 3 3 3 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 11 11 11 12 12 12 13 13 13 13 13 13 33 12 8 34 34 12 20 20 7 14 15 14 15 15 5 16 17 16 17 17 5 18 19 18 19 19 21 22 23 22 23 23 25 26 33 26 33 33 11 27 28 27 28 28 13 29 30 29 30 30 2 4 4 31 32 33 32 33 33 13 119.1726 111.4483 107.4067 107.9271 121.1178 117.5984 115.9495 113.1223 109.9582 109.3159 109.2779 107.7853 107.1881 111.809 111.4741 107.7893 109.0657 110.1197 106.4362 113.5868 107.8869 107.0348 110.1668 110.4478 107.4784 109.9142 113.2766 109.6643 108.2149 107.8987 107.7084 113.6246 112.232 87.4121 115.7178 107.7169 116.9225 110.0463 105.9342 109.9479 109.8308 111.6296 109.2898 116.3685 107.6363 110.901 103.4927 110.9684 106.7173 123.8778 110.6861 125.4299 115.7696 115.8725 110.3989 111.0538 84.9311 115.0685 110.6886 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 12 12 10 10 8 8 8 34 34 34 6 6 6 34 34 34 12 12 12 20 20 20 7 7 20 20 7 7 7 14 14 14 15 15 15 6 6 6 14 14 14 15 15 15 24 25 26 1 1 1 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 11 31 32 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 10 10 10 12 12 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 33 33 33 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 33 33 33 11 27 28 2 4 5 16 17 5 16 17 21 22 23 21 22 23 5 18 19 5 18 19 1 2 1 2 3 16 17 3 16 17 3 16 17 4 18 19 4 18 19 4 18 19 13 13 13 13 29 30 13 29 30 13 29 30 31 32 33 31 32 33 31 32 33 9 9 9 -116.0832 125.2492 7.2737 2.4633 -176.6726 -177.1942 -54.8168 61.6413 -59.1761 63.2013 179.6594 175.368 54.1857 -66.1693 57.6635 -63.5188 176.1262 76.9146 -45.5108 -160.9129 -76.2512 161.3234 45.9213 -165.5412 15.3393 -11.9582 168.9222 177.5093 53.7653 -62.6859 -60.0119 176.2441 59.7929 57.4029 -66.3411 177.2077 63.9928 -174.8504 -56.2685 -58.8642 62.2926 -179.1255 -175.0303 -53.8734 64.7084 162.7701 -83.233 49.0775 76.4066 -168.0714 -51.6797 -167.3458 -51.8238 64.5678 -45.9619 69.5601 -174.0483 47.4756 -179.8769 -46.8172 -70.3447 62.3027 -164.6375 175.5291 -51.8234 81.2363 -97.3521 147.0104 36.1146 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00123 0.00211 0.00264 0.00334 0.00346 0.00372 0.00401 0.00430 0.00569 0.00658 0.00790 0.01052 0.02199 0.02644 0.03024 0.03409 0.03667 0.03807 0.04058 0.04300 0.04479 0.04594 0.04757 0.04839 0.05292 0.06107 0.06150 0.06202 0.06873 0.07038 0.07153 0.07302 0.07725 0.08273 0.08413 0.08644 0.09504 0.09922 0.09938 0.10739 0.11271 0.11552 0.11927 0.12760 0.12929 0.13326 0.13565 0.13942 0.14518 0.14886 0.16288 0.17517 0.18263 0.19324 0.19848 0.20533 0.20983 0.22301 0.23111 0.23518 0.24595 0.27317 0.27807 0.27978 0.28860 0.29945 0.30280 0.30764 0.30848 0.31148 0.32459 0.32592 0.32799 0.33177 0.33360 0.33451 0.33568 0.33713 0.34067 0.34146 0.34222 0.34478 0.34796 0.35125 0.35407 0.36354 0.36536 0.36823 0.37174 0.40111 0.43441 0.46130 0.47213 0.52264 0.75715 1.20660 Angle between quadratic step and forces= 75.94 degrees. 1 2 0.00030458 0.00000008 0.00000004 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 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 2.74004 2.57403 2.31960 2.77521 2.77156 1.92238 2.76994 2.54903 1.91114 2.88240 2.89299 2.06911 2.07175 2.08540 2.06894 2.05954 2.06293 2.06346 2.08082 2.06615 2.06706 2.04686 2.04456 2.28618 2.87112 2.05916 2.05839 2.83544 2.07628 2.06274 2.06818 2.04624 2.42244 2.07995 1.94514 1.87460 1.88368 2.11390 2.05248 2.02370 1.97436 1.91913 1.90792 1.90726 1.88121 1.87079 1.95143 1.94559 1.88128 1.90356 1.92195 1.85766 1.98246 1.88298 1.86811 1.92277 1.92768 1.87585 1.91837 1.97705 1.91400 1.88871 1.88319 1.87987 1.98312 1.95882 1.52563 2.01966 1.88001 2.04068 1.92067 1.84890 1.91895 1.91691 1.94830 1.90747 2.03101 1.87861 1.93559 1.80629 1.93676 1.86257 2.16207 1.93184 2.18916 2.02056 2.02236 1.92682 1.93825 1.48233 2.00832 1.93188 -2.02603 2.18601 0.12695 0.04299 -3.08352 -3.09262 -0.95673 1.07584 -1.03282 1.10307 3.13565 3.06075 0.94572 -1.15487 1.00642 -1.10861 3.07398 1.34241 -0.79431 -2.80846 -1.33083 2.81562 0.80148 -2.88924 0.26772 -0.20871 2.94825 3.09812 0.93838 -1.09408 -1.04741 3.07604 1.04358 1.00187 -1.15787 3.09286 1.11688 -3.05172 -0.98207 -1.02737 1.08721 -3.12633 -3.05485 -0.94027 1.12938 2.84087 -1.45269 0.85656 1.33355 -2.93340 -0.90198 -2.92074 -0.90450 1.12692 -0.80219 1.21405 -3.03772 0.82861 -3.13944 -0.81711 -1.22775 1.08739 -2.87347 3.06356 -0.90449 1.41784 -1.69911 2.56582 0.63032 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -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 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -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 -0.00001 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 0.00004 0.00002 -0.00003 -0.00001 -0.00000 -0.00000 0.00003 0.00003 0.00001 0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00004 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00006 -0.00007 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00008 0.00008 -0.00001 -0.00005 -0.00004 0.00007 -0.00006 -0.00001 -0.00003 0.00001 0.00002 0.00002 -0.00004 0.00003 -0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00005 0.00008 0.00012 0.00015 0.00016 0.00020 0.00027 -0.00025 -0.00024 -0.00025 -0.00027 -0.00026 -0.00027 -0.00014 -0.00012 -0.00014 -0.00012 -0.00011 -0.00012 -0.00015 -0.00018 -0.00016 0.00027 0.00023 0.00025 0.00015 0.00022 -0.00026 -0.00019 -0.00005 -0.00006 -0.00005 -0.00004 -0.00005 -0.00004 -0.00005 -0.00007 -0.00006 0.00017 0.00019 0.00019 0.00017 0.00019 0.00018 0.00017 0.00019 0.00019 -0.00001 -0.00003 -0.00013 -0.00028 -0.00031 -0.00034 -0.00032 -0.00035 -0.00039 -0.00032 -0.00035 -0.00038 -0.00017 -0.00010 -0.00019 -0.00013 -0.00006 -0.00015 -0.00010 -0.00003 -0.00012 0.00012 0.00009 0.00006 0.00004 0.00002 -0.00003 -0.00001 -0.00000 -0.00000 0.00003 0.00003 0.00001 0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00004 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00006 -0.00007 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00008 0.00008 -0.00001 -0.00005 -0.00004 0.00007 -0.00006 -0.00001 -0.00003 0.00001 0.00002 0.00002 -0.00004 0.00003 -0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00005 0.00008 0.00012 0.00015 0.00016 0.00020 0.00027 -0.00025 -0.00024 -0.00025 -0.00027 -0.00026 -0.00027 -0.00014 -0.00012 -0.00014 -0.00012 -0.00011 -0.00012 -0.00015 -0.00018 -0.00016 0.00027 0.00023 0.00025 0.00015 0.00022 -0.00026 -0.00019 -0.00005 -0.00006 -0.00005 -0.00004 -0.00005 -0.00004 -0.00005 -0.00007 -0.00006 0.00017 0.00019 0.00019 0.00017 0.00019 0.00018 0.00017 0.00019 0.00019 -0.00001 -0.00003 -0.00013 -0.00028 -0.00031 -0.00034 -0.00032 -0.00035 -0.00039 -0.00032 -0.00035 -0.00038 -0.00017 -0.00010 -0.00019 -0.00013 -0.00006 -0.00015 -0.00010 -0.00003 -0.00012 0.00012 0.00009 0.00006 2.74007 2.57405 2.31958 2.77520 2.77156 1.92238 2.76997 2.54907 1.91114 2.88240 2.89298 2.06911 2.07175 2.08540 2.06894 2.05954 2.06293 2.06346 2.08082 2.06615 2.06706 2.04687 2.04455 2.28615 2.87111 2.05916 2.05839 2.83541 2.07629 2.06274 2.06818 2.04623 2.42242 2.07993 1.94513 1.87460 1.88367 2.11384 2.05241 2.02366 1.97434 1.91913 1.90793 1.90727 1.88122 1.87077 1.95144 1.94560 1.88127 1.90356 1.92195 1.85766 1.98248 1.88298 1.86809 1.92280 1.92767 1.87584 1.91836 1.97705 1.91401 1.88870 1.88319 1.87987 1.98309 1.95889 1.52571 2.01964 1.87997 2.04064 1.92074 1.84885 1.91894 1.91688 1.94831 1.90748 2.03104 1.87857 1.93562 1.80628 1.93678 1.86254 2.16206 1.93184 2.18918 2.02058 2.02238 1.92678 1.93827 1.48235 2.00828 1.93196 -2.02592 2.18616 0.12711 0.04319 -3.08325 -3.09287 -0.95697 1.07560 -1.03309 1.10281 3.13538 3.06061 0.94559 -1.15501 1.00630 -1.10872 3.07386 1.34227 -0.79450 -2.80862 -1.33057 2.81585 0.80173 -2.88909 0.26794 -0.20897 2.94806 3.09808 0.93832 -1.09413 -1.04744 3.07599 1.04354 1.00182 -1.15794 3.09280 1.11705 -3.05153 -0.98188 -1.02721 1.08740 -3.12615 -3.05468 -0.94007 1.12957 2.84086 -1.45272 0.85643 1.33327 -2.93371 -0.90232 -2.92106 -0.90485 1.12653 -0.80250 1.21371 -3.03810 0.82843 -3.13954 -0.81730 -1.22788 1.08733 -2.87361 3.06346 -0.90451 1.41772 -1.69899 2.56590 0.63038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001119 0.000305 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.363840e-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 R29 R30 R31 R32 R33 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 13 13 13 10 12 12 6 8 34 7 12 20 6 7 14 15 16 17 18 19 21 22 23 24 25 26 33 11 27 28 13 29 30 31 32 33 1.45 1.3621 1.2275 1.4686 1.4666 1.0173 1.4658 1.3489 1.0113 1.5253 1.5309 1.0949 1.0963 1.1035 1.0948 1.0899 1.0917 1.0919 1.1011 1.0934 1.0938 1.0832 1.0819 1.2098 1.5193 1.0897 1.0893 1.5004 1.0987 1.0916 1.0944 1.0828 1.2819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A53 A54 A55 A56 A57 A58 A59 10 6 6 8 7 7 12 6 6 6 7 7 14 3 3 3 5 5 16 4 4 4 5 5 18 3 3 3 21 21 22 24 24 24 25 25 26 1 1 1 11 11 27 10 10 10 13 13 29 1 1 2 11 11 11 31 31 32 9 1 3 3 3 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 11 11 11 12 12 12 13 13 13 13 13 13 33 12 8 34 34 12 20 20 7 14 15 14 15 15 5 16 17 16 17 17 5 18 19 18 19 19 21 22 23 22 23 23 25 26 33 26 33 33 11 27 28 27 28 28 13 29 30 29 30 30 2 4 4 31 32 33 32 33 33 13 119.1726 111.4483 107.4067 107.9271 121.1178 117.5984 115.9495 113.1223 109.9582 109.3159 109.2779 107.7853 107.1881 111.809 111.4741 107.7893 109.0657 110.1197 106.4362 113.5868 107.8869 107.0348 110.1668 110.4478 107.4784 109.9142 113.2766 109.6643 108.2149 107.8987 107.7084 113.6246 112.232 87.4121 115.7178 107.7169 116.9225 110.0463 105.9342 109.9479 109.8308 111.6296 109.2898 116.3685 107.6363 110.901 103.4927 110.9684 106.7173 123.8778 110.6861 125.4299 115.7696 115.8725 110.3989 111.0538 84.9311 115.0685 110.6886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 10 10 8 8 8 34 34 34 6 6 6 34 34 34 12 12 12 20 20 20 7 7 20 20 7 7 7 14 14 14 15 15 15 6 6 6 14 14 14 15 15 15 24 25 26 1 1 1 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 11 31 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 10 10 10 12 12 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 33 33 33 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 33 33 11 27 28 2 4 5 16 17 5 16 17 21 22 23 21 22 23 5 18 19 5 18 19 1 2 1 2 3 16 17 3 16 17 3 16 17 4 18 19 4 18 19 4 18 19 13 13 13 13 29 30 13 29 30 13 29 30 31 32 33 31 32 33 31 32 33 9 9 -116.0832 125.2492 7.2737 2.4633 -176.6726 -177.1942 -54.8168 61.6413 -59.1761 63.2013 179.6594 175.368 54.1857 -66.1693 57.6635 -63.5188 176.1262 76.9146 -45.5108 -160.9129 -76.2512 161.3234 45.9213 -165.5412 15.3393 -11.9582 168.9222 177.5093 53.7653 -62.6859 -60.0119 176.2441 59.7929 57.4029 -66.3411 177.2077 63.9928 -174.8504 -56.2685 -58.8642 62.2926 -179.1255 -175.0303 -53.8734 64.7084 162.7701 -83.233 49.0775 76.4066 -168.0714 -51.6797 -167.3458 -51.8238 64.5678 -45.9619 69.5601 -174.0483 47.4756 -179.8769 -46.8172 -70.3447 62.3027 -164.6375 175.5291 -51.8234 81.2363 -97.3521 147.0104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 425 A 412 A 412 636 425 52 52 878.4230444259 34 34 34 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 -0.0319189444 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.286059 0.000000 5.722542 5.478178 0.000000 2.230011 2.290393 4.440088 0.000000 4.257177 3.437087 2.479446 2.507591 0.000000 4.616208 4.491333 1.468578 3.081978 1.525300 0.000000 3.604297 2.845232 3.849283 1.465788 1.530906 2.550327 0.000000 6.493281 6.655842 1.466647 5.373016 3.787258 2.425482 4.974112 0.000000 3.362924 3.951307 4.209550 4.079435 4.176497 3.987393 4.736408 4.767934 0.000000 1.449966 2.764602 6.797640 3.586675 5.407388 5.846561 4.860023 7.582116 3.647929 0.000000 2.433318 3.785206 6.780055 4.493783 5.901665 6.081169 5.703491 7.396551 2.940960 1.519330 0.000000 1.362117 1.227482 5.086668 1.348891 3.204928 3.930748 2.451868 6.089303 3.589019 2.425527 3.447623 0.000000 3.162132 3.794516 6.112534 4.742700 5.499587 5.695722 5.668146 6.794021 2.050036 2.566070 1.500449 3.721522 0.000000 3.999347 2.942788 2.737102 2.753537 1.094927 2.159983 2.156236 4.112240 3.503646 4.928794 5.300471 2.968028 4.704648 0.000000 5.277680 4.170585 2.707697 3.420848 1.096323 2.152841 2.137969 4.059928 5.122409 6.391835 6.923916 4.129782 6.442548 1.763589 0.000000 5.141970 5.146700 2.135675 3.371950 2.154999 1.103547 2.742088 2.665555 4.945173 6.484854 6.834828 4.475343 6.614491 3.065079 2.519440 0.000000 3.905205 4.269516 2.082747 2.793463 2.161959 1.094835 2.824216 2.659128 3.230217 5.118452 5.231418 3.512784 4.954173 2.495982 3.062691 1.760736 0.000000 3.952319 2.596947 4.635505 2.077897 2.163771 3.485847 1.089864 5.880470 5.311081 5.023612 6.017878 2.639847 5.965599 2.505192 2.429297 3.723003 3.828751 0.000000 4.295429 3.828860 4.134673 2.068277 2.168658 2.779729 1.091654 5.079601 5.571384 5.643831 6.523321 3.296193 6.602849 3.065709 2.504667 2.516805 3.151338 1.759031 0.000000 2.312605 3.142853 4.393544 1.011329 2.942891 3.005616 2.131860 5.072913 4.040334 3.761990 4.499361 2.009019 4.874078 3.307452 3.911197 3.145023 2.474608 2.964604 2.381639 0.000000 7.417191 7.462880 2.105790 6.359914 4.578899 3.370924 5.889103 1.091936 5.347052 8.423661 8.131409 6.997185 7.382623 4.786110 4.700639 3.654961 3.668666 6.722954 6.034653 6.117883 0.000000 6.885942 7.133168 2.154040 5.562490 4.108723 2.687202 5.100893 1.101122 5.593379 8.091579 8.028913 6.469882 7.582462 4.674802 4.297828 2.452425 3.006073 6.051993 4.967738 5.169994 1.776643 0.000000 6.065877 6.557700 2.103740 5.282414 4.137536 2.723153 5.186090 1.093360 4.170089 7.082657 6.748240 5.886712 6.203448 4.336461 4.651591 3.070728 2.493343 6.150810 5.365543 4.853128 1.766806 1.772091 0.000000 3.108406 3.372452 3.353298 3.237759 3.084153 2.977197 3.711312 4.120174 1.093840 3.757570 3.483608 2.972114 2.781753 2.467260 4.045053 3.963281 2.324521 4.328240 4.546205 3.282806 4.802308 4.886032 3.704021 0.000000 4.404446 4.720216 4.335673 5.019536 4.695580 4.467139 5.492169 4.831480 1.083152 4.553227 3.689774 4.533770 2.486034 3.924510 5.512673 5.487437 3.851309 6.022105 6.346995 5.030153 5.199193 5.785687 4.261537 1.821894 0.000000 3.322698 4.496424 4.634100 4.269414 4.732421 4.304386 5.129947 4.927417 1.081933 3.634493 2.776317 3.882235 2.342365 4.248372 5.746418 5.116295 3.356688 5.820309 5.836429 3.986924 5.574834 5.644955 4.145931 1.806269 1.833265 0.000000 2.038941 3.549504 7.685937 4.145725 6.239831 6.642056 5.506619 8.402759 4.610762 1.089663 2.149187 3.126297 3.475214 5.870438 7.224076 7.166747 5.880795 5.652096 6.166567 4.214789 9.290745 8.829506 7.866422 4.741282 5.536113 4.429030 0.000000 2.089627 2.315488 7.027199 3.818292 5.430947 6.121588 4.890479 7.973833 4.016588 1.089255 2.171377 2.494965 2.762952 4.837866 6.312155 6.820613 5.544890 4.828817 5.771593 4.250782 8.768664 8.532863 7.583498 4.046433 4.799434 4.266430 1.777086 0.000000 3.355824 4.552316 7.828168 5.492300 6.938390 7.167692 6.707783 8.437655 3.851399 2.127693 1.098722 4.367870 2.056170 6.286436 7.936709 7.931808 6.325347 6.936435 7.540717 5.531195 9.134196 9.096121 7.763525 4.496914 4.435658 3.687321 2.399385 2.541729 0.000000 2.638262 4.438788 6.704846 4.620881 6.081869 6.002420 5.901287 7.119857 2.973385 2.164063 1.091557 3.825243 2.148265 5.613650 7.153403 6.669664 5.035338 6.384159 6.601350 4.383024 7.881464 7.687828 6.360707 3.569378 3.776268 2.413196 2.526647 3.075114 1.757457 0.000000 3.539914 3.513571 6.371939 4.946044 5.536376 5.988988 5.713897 7.232076 2.672012 2.835289 2.208391 3.799964 1.094436 4.623007 6.373814 6.955670 5.407694 5.822503 6.730896 5.285559 7.773880 8.056511 6.774346 3.180430 2.922835 3.258254 3.790064 2.589281 2.527658 3.100882 0.000000 4.117831 4.841289 6.441197 5.654206 6.206545 6.222062 6.538523 6.961399 2.269375 3.530636 2.200412 4.731228 1.082824 5.398446 7.131901 7.165418 5.444256 6.906351 7.449163 5.686483 7.439902 7.813305 6.281315 3.255340 2.321403 2.411058 4.329030 3.794773 2.468384 2.519336 1.794927 0.000000 2.828893 3.103325 4.890680 3.849072 4.260602 4.482576 4.585075 5.684371 1.209796 2.816613 2.288109 3.002135 1.281897 3.450787 5.189225 5.444810 3.833425 4.939908 5.539195 4.045800 6.296069 6.475106 5.209034 1.593923 1.853204 1.954354 3.866845 2.957720 3.149072 2.752276 1.610323 1.998005 0.000000 6.435454 5.904983 1.017281 4.930878 2.648119 2.021243 4.058971 2.025934 5.087455 7.528498 7.613886 5.639536 6.913225 3.016828 2.443249 2.415952 2.914441 4.710204 4.249289 5.002375 2.357458 2.447988 2.932236 4.187275 5.163304 5.594197 8.424440 7.661191 8.655559 7.611484 7.061005 7.281805 5.658622 0.000000 C9H21N2O2(1+) 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 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:8,9,5,11,6,7,10,13,12,3,4,2,1,33/CRV:9.3,12.1,14.2/rA:34nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH2H/rB:;;;;s3s5;s4s5;s3;;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s9s13;s3;/rC:1.9101,-.6737,-.895;1.3775,-1.6141,1.1195;-3.4428,.8857,.3944;-.0328,-1.747,-.6803;-1.9993,-1.1012,.7353;-2.6328,-.1439,-.2692;-1.1968,-2.2237,.0723;-4.1012,1.7612,-.5808;.5663,2.1662,.3045;3.211,-.2379,-.4257;3.2777,1.2798,-.4109;1.0968,-1.3657,-.0494;2.5647,1.9673,.7162;-1.3487,-.5475,1.4201;-2.7869,-1.565,1.3406;-3.2307,-.7243,-.9926;-1.8544,.3642,-.8477;-.8432,-2.928,.8252;-1.8243,-2.7793,-.6272;-.2002,-1.323,-1.583;-4.7597,2.4633,-.0653;-4.6987,1.2119,-1.3249;-3.3485,2.3414,-1.1214;-.1171,1.3146,.3697;.309,2.9811,.97;.7766,2.4448,-.7195;3.9339,-.6328,-1.139;3.4107,-.6583,.5591;4.3281,1.5654,-.2618;2.9739,1.6924,-1.3747;2.7537,1.5633,1.7156;2.6157,3.0489,.7178;1.3889,1.4787,.8652;-4.1671,.4078,.9253; 0.9767267 0.4157355 0.3241440 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= 412 RedAO= T EigKep= 1.81D-05 NBF= 412 NBsUse= 412 1.00D-06 EigRej= -1.00D+00 NBFU= 412 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= 425 425 425 425 425 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -615.563588746301 -615.563588746 1 6.127264257279e+02 -3.175194077628e+03 1.068506482725e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415207824 LenY= 1415026758 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= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10539 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 102 IRICut= 255 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 1.02D+02 2.97D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 9.71D+00 7.01D-01. 102 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 9.01D-02 3.02D-02. 102 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 2.74D-04 1.33D-03. 102 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 3.86D-07 5.44D-05. 69 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 4.60D-10 2.03D-06. 13 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 4.71D-13 7.62D-08. 3 vectors produced by pass 7 Test12= 1.87D-14 1.00D-09 XBig12= 5.09D-16 3.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 595 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.294 3.676 167.836 5.045 -2.594 174.777 196.956 5.252 162.021 6.647 -3.594 178.856 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT23923.700S 2024-10-28T23:20:59.000 -19.17154 -19.11211 -14.34254 -14.29722 -10.33218 -10.26702 -10.24244 -10.23375 -10.20367 -10.19748 -10.18414 -10.17775 -10.16308 -1.11605 -1.02751 -0.93818 -0.89927 -0.85160 -0.78594 -0.76808 -0.71493 -0.68757 -0.64583 -0.62599 -0.60388 -0.57690 -0.56645 -0.52714 -0.50462 -0.49213 -0.47961 -0.47743 -0.47457 -0.46217 -0.45590 -0.44493 -0.44163 -0.43020 -0.41561 -0.41082 -0.39820 -0.39745 -0.38860 -0.37858 -0.35746 -0.35693 -0.34079 -0.33481 -0.31415 -0.30488 -0.27026 -0.23365 -0.07116 0.00224 0.01533 0.01739 0.01790 0.02340 0.03036 0.03509 0.03827 0.04226 0.05250 0.05771 0.06064 0.06235 0.06766 0.07625 0.07639 0.08230 0.08508 0.08861 0.09649 0.09911 0.10344 0.10896 0.11036 0.11208 0.11852 0.12551 0.13321 0.13443 0.13946 0.14669 0.15107 0.15197 0.15744 0.16054 0.17088 0.17199 0.17981 0.18094 0.18560 0.18920 0.19154 0.19689 0.19762 0.20718 0.20908 0.21368 0.21590 0.21912 0.22022 0.22363 0.22961 0.23198 0.23497 0.23951 0.24305 0.24927 0.25424 0.26072 0.26394 0.26686 0.26962 0.27241 0.27406 0.28454 0.28655 0.28998 0.29363 0.30215 0.30460 0.31571 0.31929 0.32291 0.32700 0.33448 0.34530 0.35676 0.36652 0.37020 0.37990 0.38607 0.38813 0.40564 0.42174 0.42306 0.43050 0.43767 0.44187 0.45399 0.46146 0.47009 0.48011 0.48952 0.49843 0.51870 0.53101 0.53533 0.54725 0.55741 0.56955 0.58243 0.58846 0.59276 0.60760 0.61059 0.61969 0.62568 0.63542 0.63989 0.65069 0.65532 0.66349 0.66894 0.67324 0.68064 0.69073 0.69357 0.70043 0.70413 0.70535 0.71759 0.72336 0.72959 0.73412 0.73661 0.74093 0.74982 0.75424 0.76352 0.77688 0.79594 0.80830 0.82354 0.83816 0.85589 0.87166 0.89779 0.90328 0.90825 0.93336 0.94695 0.94838 0.96265 0.98965 1.00217 1.01241 1.02938 1.04825 1.06276 1.07034 1.08713 1.10887 1.11824 1.14232 1.16567 1.18120 1.19257 1.21266 1.21762 1.23053 1.23651 1.26165 1.27029 1.28032 1.29201 1.31084 1.33102 1.33900 1.36849 1.38573 1.39497 1.43155 1.43499 1.44665 1.45471 1.46671 1.47289 1.48199 1.50231 1.51087 1.52872 1.54208 1.54481 1.56225 1.56895 1.57280 1.57317 1.58779 1.60323 1.61055 1.61831 1.63195 1.63729 1.64791 1.65443 1.65868 1.66363 1.67330 1.68492 1.69245 1.70743 1.72182 1.72964 1.73340 1.75201 1.75730 1.76575 1.77746 1.78780 1.79616 1.80116 1.81985 1.82484 1.83923 1.85400 1.85936 1.88902 1.89327 1.91378 1.92640 1.94799 1.94831 1.96841 1.99200 1.99377 2.01603 2.04479 2.05612 2.06472 2.08269 2.09860 2.12039 2.14147 2.14865 2.15483 2.16501 2.16945 2.19750 2.20697 2.22132 2.24683 2.25164 2.26600 2.29178 2.33193 2.33781 2.34109 2.39394 2.41705 2.42455 2.44262 2.45177 2.47232 2.47627 2.48507 2.49555 2.50086 2.51185 2.51621 2.52636 2.54874 2.56683 2.57491 2.57751 2.58953 2.59411 2.60911 2.61451 2.62945 2.64144 2.65009 2.66498 2.67849 2.69244 2.70482 2.71553 2.72742 2.73566 2.73700 2.75337 2.75549 2.77067 2.77800 2.79554 2.81004 2.81808 2.84417 2.85284 2.86376 2.87524 2.88066 2.90048 2.90991 2.93802 2.94848 2.95623 2.97383 3.01559 3.04699 3.06070 3.07030 3.11305 3.12716 3.16298 3.18828 3.20730 3.33058 3.34819 3.35836 3.37287 3.38277 3.41258 3.49067 3.50053 3.58462 3.63454 3.65223 3.74790 3.78278 3.79273 3.80474 3.82470 3.83140 3.83898 3.85780 3.86995 3.87750 3.98256 4.00824 4.06035 4.11235 4.12162 4.14569 4.20586 4.31751 4.35997 4.78617 4.81669 4.88295 4.91290 5.06296 5.10546 5.21864 5.38872 5.69478 5.87830 23.81046 23.81818 23.85882 23.87094 23.89686 23.90953 23.92901 23.93186 23.93909 35.57526 35.60739 49.90535 50.01419 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 30 31 32 33 34 O O N N 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 H H H -0.129178 -0.475314 -0.259298 -0.253004 -0.039233 -0.530898 -0.312768 -0.322500 -0.438226 -0.116459 -0.261067 0.109182 -0.350663 0.170427 0.155988 0.135072 0.158305 0.184466 0.176635 0.312694 0.148111 0.125144 0.142621 0.257726 0.248045 0.264981 0.200815 0.197614 0.224286 0.218602 0.268535 0.280851 0.266384 0.242127 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N C C C C C C C C C -0.129178 -0.475314 -0.017171 0.059690 0.287181 -0.237522 0.048332 0.093376 0.598909 0.281970 0.181822 0.109182 0.198723 1.00000 2.19604764e+00 3.66469485e+00 -5.93635953e-01 2.04293614e+02 3.67572205e+00 1.67836324e+02 5.04454264e+00 -2.59417862e+00 1.74776977e+02 -21.2351 -17.0563 -0.0004 0.0003 0.0004 5.6116 36.5217 37.2015 60.8118 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -615.5635887 2.477E-9 5.169E-6 0.3044016 0.3209231 -615.2426656 -615.2417214 -615.3043607 19.0970127,-7.043739,-12.0532737,-15.5481286,5.1878239,-6.2129478 C01 [X(C9H21N2O2)] -2.5932775 3.4464718 -0.0419669 -1.9501057 0.7831037 0.1885257 0.7491842 -0.9887539 -0.2895277 0.2926963 -0.3426233 -0.8158811 -1.0341657 0.0129944 -0.2479987 -0.0539166 -0.8907877 -0.5192047 -0.3891486 -0.5393777 -1.6555305 -0.571898 -0.1945959 -0.1234974 -0.2239535 -0.7833418 0.0288661 -0.1567175 0.0941595 -0.8596803 -1.6564495 0.0957863 -0.2469585 0.346174 -0.6096978 0.1851093 -0.4874046 0.1224616 -0.9346255 0.0600611 -0.055788 0.0266036 -0.076819 -0.0111865 0.1072687 0.1009326 0.0013768 0.0984641 0.5214522 0.1068425 -0.0242453 -0.0026488 0.4575968 -0.2332823 0.0359788 -0.2373975 0.475334 0.7891363 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0.0302427 -0.0492749 -0.1028543 -0.0446739 0.0107894 0.0025835 0.03323 -0.0456549 -0.0305409 0.0856634 0.0430771 0.06414 0.0859647 0.0905584 0.1551772 -0.0519056 -0.0517588 -0.0488221 -0.0198241 -0.0389302 -0.0102402 -0.0505998 -0.0354197 -0.1260521 -0.0914011 -0.0038726 0.037052 0.1511744 -0.0391059 0.0770288 -0.0117828 0.0826248 0.0371486 -0.0508548 0.031333 -0.0348366 0.0840674 0.0349375 0.0181041 0.0348695 0.1335704 -0.5259574 -0.2694046 0.0574895 -0.3247104 0.1432261 0.0570702 -0.0920598 0.0042765 0.213032 0.1075643 0.0248399 0.1270778 0.0374741 0.0986446 -0.0851265 0.0461577 -0.0152648 0.3223676 204.7493349|1.4191668|168.9307882|4.2022379|4.2726951|173.2267918 0.000000352 -0.000004163 0.000003399 -0.000002533 0.000007894 0.000006491 -0.000000144 -0.000003254 0.000002996 -0.000006423 -0.000009400 0.000005599 -0.000002011 -0.000002420 -0.000000404 0.000003251 -0.000003252 0.000001821 0.000000830 0.000001448 -0.000010883 0.000000675 -0.000004693 0.000007612 0.000002036 -0.000008112 0.000013460 -0.000007962 0.000003754 -0.000009643 0.000007594 0.000003668 -0.000001087 0.000001133 -0.000002167 -0.000027567 -0.000001552 0.000007749 -0.000000659 0.000000074 0.000002043 -0.000002269 -0.000002395 0.000000334 -0.000004666 -0.000002160 -0.000005852 -0.000000371 0.000001895 -0.000003157 0.000002292 -0.000002052 -0.000001017 -0.000005755 -0.000003322 -0.000003885 -0.000005600 0.000000683 -0.000002804 -0.000004821 0.000002602 -0.000003678 0.000008638 0.000000470 -0.000006170 0.000005250 0.000002563 -0.000004109 0.000006763 0.000003391 0.000006268 -0.000002788 0.000002714 0.000003339 0.000003253 -0.000002636 0.000001760 0.000003317 0.000001445 0.000001379 -0.000002530 -0.000001565 0.000003227 -0.000004349 0.000000507 0.000004688 -0.000001852 -0.000001905 0.000000461 0.000001753 0.000001593 0.000009093 0.000000597 0.000002333 0.000003752 0.000004194 -0.000000955 0.000007335 0.000003622 0.000001473 -0.000000059 0.000004191 168.10849999999994 AuxInfo=1/0/N:8,9,5,11,6,7,10,13,12,3,4,2,1,33/CRV:9.3,12.1,14.2/rA:34nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH2H/rB:;;;;s3s5;s4s5;s3;;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s9s13;s3;/rC:-1.755,-.6392,1.0673;-1.1401,-1.885,-.7482;3.3711,1.222,-.6668;.2953,-1.5136,.9976;2.16,-.9398,-.5776;2.6908,.2564,.206;1.4979,-1.9952,.3119;3.9356,2.3355,.1028;-.7567,2.0473,-.6921;-3.102,-.4475,.5662;-3.3416,1.0225,.2658;-.8771,-1.3872,.3426;-2.7237,1.5546,-.9938;1.4432,-.603,-1.3337;2.9889,-1.4219,-1.109;3.3588,-.1048,1.0067;1.8658,.7776,.7024;1.2189,-2.8656,-.2818;2.1921,-2.3336,1.0835;.4228,-.9082,1.7976;4.5042,2.9935,-.5576;4.5998,2.0086,.918;3.1275,2.9225,.5475;.0186,1.2794,-.6165;-.6012,2.7424,-1.508;-.9865,2.4927,.2668;-3.7676,-.7749,1.3644;-3.263,-1.0686,-.314;-4.4193,1.1568,.0992;-3.0766,1.6435,1.1235;-2.876,.9477,-1.8917;-2.8977,2.6034,-1.1989;-1.5015,1.1788,-1.0852;4.1395,.7335,-1.1204; Gaussian 16 28-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C9H21N2O2)] 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 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:8,9,5,11,6,7,10,13,12,3,4,2,1,33/CRV:9.3,12.1,14.2/rA:34nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH2H/rB:;;;;s3s5;s4s5;s3;;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s9s13;s3;/rC:-1.755,-.6392,1.0673;-1.1401,-1.885,-.7482;3.3711,1.222,-.6668;.2953,-1.5136,.9976;2.16,-.9398,-.5776;2.6908,.2564,.206;1.4979,-1.9952,.3119;3.9356,2.3355,.1028;-.7567,2.0473,-.6921;-3.102,-.4475,.5662;-3.3416,1.0225,.2658;-.8771,-1.3872,.3426;-2.7237,1.5546,-.9938;1.4432,-.603,-1.3337;2.9889,-1.4219,-1.109;3.3588,-.1048,1.0067;1.8658,.7776,.7024;1.2189,-2.8656,-.2818;2.1921,-2.3336,1.0835;.4228,-.9082,1.7976;4.5042,2.9935,-.5576;4.5998,2.0086,.918;3.1275,2.9225,.5475;.0186,1.2794,-.6165;-.6012,2.7424,-1.508;-.9865,2.4927,.2668;-3.7676,-.7749,1.3644;-3.263,-1.0686,-.314;-4.4193,1.1568,.0992;-3.0766,1.6435,1.1235;-2.876,.9477,-1.8917;-2.8977,2.6034,-1.1989;-1.5015,1.1788,-1.0852;4.1395,.7335,-1.1204; 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 propamocarb CONF22 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 30 31 32 33 34 16 16 14 14 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 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 2 2 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 1 1 1 5.6000000 5.6000000 4.5500000 4.5500000 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 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 425 A 412 A 412 636 425 52 52 878.4230444259 34 34 34 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 -0.0319189444 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.286059 0.000000 5.722542 5.478178 0.000000 2.230011 2.290393 4.440088 0.000000 4.257177 3.437087 2.479446 2.507591 0.000000 4.616208 4.491333 1.468578 3.081978 1.525300 0.000000 3.604297 2.845232 3.849283 1.465788 1.530906 2.550327 0.000000 6.493281 6.655842 1.466647 5.373016 3.787258 2.425482 4.974112 0.000000 3.362924 3.951307 4.209550 4.079435 4.176497 3.987393 4.736408 4.767934 0.000000 1.449966 2.764602 6.797640 3.586675 5.407388 5.846561 4.860023 7.582116 3.647929 0.000000 2.433318 3.785206 6.780055 4.493783 5.901665 6.081169 5.703491 7.396551 2.940960 1.519330 0.000000 1.362117 1.227482 5.086668 1.348891 3.204928 3.930748 2.451868 6.089303 3.589019 2.425527 3.447623 0.000000 3.162132 3.794516 6.112534 4.742700 5.499587 5.695722 5.668146 6.794021 2.050036 2.566070 1.500449 3.721522 0.000000 3.999347 2.942788 2.737102 2.753537 1.094927 2.159983 2.156236 4.112240 3.503646 4.928794 5.300471 2.968028 4.704648 0.000000 5.277680 4.170585 2.707697 3.420848 1.096323 2.152841 2.137969 4.059928 5.122409 6.391835 6.923916 4.129782 6.442548 1.763589 0.000000 5.141970 5.146700 2.135675 3.371950 2.154999 1.103547 2.742088 2.665555 4.945173 6.484854 6.834828 4.475343 6.614491 3.065079 2.519440 0.000000 3.905205 4.269516 2.082747 2.793463 2.161959 1.094835 2.824216 2.659128 3.230217 5.118452 5.231418 3.512784 4.954173 2.495982 3.062691 1.760736 0.000000 3.952319 2.596947 4.635505 2.077897 2.163771 3.485847 1.089864 5.880470 5.311081 5.023612 6.017878 2.639847 5.965599 2.505192 2.429297 3.723003 3.828751 0.000000 4.295429 3.828860 4.134673 2.068277 2.168658 2.779729 1.091654 5.079601 5.571384 5.643831 6.523321 3.296193 6.602849 3.065709 2.504667 2.516805 3.151338 1.759031 0.000000 2.312605 3.142853 4.393544 1.011329 2.942891 3.005616 2.131860 5.072913 4.040334 3.761990 4.499361 2.009019 4.874078 3.307452 3.911197 3.145023 2.474608 2.964604 2.381639 0.000000 7.417191 7.462880 2.105790 6.359914 4.578899 3.370924 5.889103 1.091936 5.347052 8.423661 8.131409 6.997185 7.382623 4.786110 4.700639 3.654961 3.668666 6.722954 6.034653 6.117883 0.000000 6.885942 7.133168 2.154040 5.562490 4.108723 2.687202 5.100893 1.101122 5.593379 8.091579 8.028913 6.469882 7.582462 4.674802 4.297828 2.452425 3.006073 6.051993 4.967738 5.169994 1.776643 0.000000 6.065877 6.557700 2.103740 5.282414 4.137536 2.723153 5.186090 1.093360 4.170089 7.082657 6.748240 5.886712 6.203448 4.336461 4.651591 3.070728 2.493343 6.150810 5.365543 4.853128 1.766806 1.772091 0.000000 3.108406 3.372452 3.353298 3.237759 3.084153 2.977197 3.711312 4.120174 1.093840 3.757570 3.483608 2.972114 2.781753 2.467260 4.045053 3.963281 2.324521 4.328240 4.546205 3.282806 4.802308 4.886032 3.704021 0.000000 4.404446 4.720216 4.335673 5.019536 4.695580 4.467139 5.492169 4.831480 1.083152 4.553227 3.689774 4.533770 2.486034 3.924510 5.512673 5.487437 3.851309 6.022105 6.346995 5.030153 5.199193 5.785687 4.261537 1.821894 0.000000 3.322698 4.496424 4.634100 4.269414 4.732421 4.304386 5.129947 4.927417 1.081933 3.634493 2.776317 3.882235 2.342365 4.248372 5.746418 5.116295 3.356688 5.820309 5.836429 3.986924 5.574834 5.644955 4.145931 1.806269 1.833265 0.000000 2.038941 3.549504 7.685937 4.145725 6.239831 6.642056 5.506619 8.402759 4.610762 1.089663 2.149187 3.126297 3.475214 5.870438 7.224076 7.166747 5.880795 5.652096 6.166567 4.214789 9.290745 8.829506 7.866422 4.741282 5.536113 4.429030 0.000000 2.089627 2.315488 7.027199 3.818292 5.430947 6.121588 4.890479 7.973833 4.016588 1.089255 2.171377 2.494965 2.762952 4.837866 6.312155 6.820613 5.544890 4.828817 5.771593 4.250782 8.768664 8.532863 7.583498 4.046433 4.799434 4.266430 1.777086 0.000000 3.355824 4.552316 7.828168 5.492300 6.938390 7.167692 6.707783 8.437655 3.851399 2.127693 1.098722 4.367870 2.056170 6.286436 7.936709 7.931808 6.325347 6.936435 7.540717 5.531195 9.134196 9.096121 7.763525 4.496914 4.435658 3.687321 2.399385 2.541729 0.000000 2.638262 4.438788 6.704846 4.620881 6.081869 6.002420 5.901287 7.119857 2.973385 2.164063 1.091557 3.825243 2.148265 5.613650 7.153403 6.669664 5.035338 6.384159 6.601350 4.383024 7.881464 7.687828 6.360707 3.569378 3.776268 2.413196 2.526647 3.075114 1.757457 0.000000 3.539914 3.513571 6.371939 4.946044 5.536376 5.988988 5.713897 7.232076 2.672012 2.835289 2.208391 3.799964 1.094436 4.623007 6.373814 6.955670 5.407694 5.822503 6.730896 5.285559 7.773880 8.056511 6.774346 3.180430 2.922835 3.258254 3.790064 2.589281 2.527658 3.100882 0.000000 4.117831 4.841289 6.441197 5.654206 6.206545 6.222062 6.538523 6.961399 2.269375 3.530636 2.200412 4.731228 1.082824 5.398446 7.131901 7.165418 5.444256 6.906351 7.449163 5.686483 7.439902 7.813305 6.281315 3.255340 2.321403 2.411058 4.329030 3.794773 2.468384 2.519336 1.794927 0.000000 2.828893 3.103325 4.890680 3.849072 4.260602 4.482576 4.585075 5.684371 1.209796 2.816613 2.288109 3.002135 1.281897 3.450787 5.189225 5.444810 3.833425 4.939908 5.539195 4.045800 6.296069 6.475106 5.209034 1.593923 1.853204 1.954354 3.866845 2.957720 3.149072 2.752276 1.610323 1.998005 0.000000 6.435454 5.904983 1.017281 4.930878 2.648119 2.021243 4.058971 2.025934 5.087455 7.528498 7.613886 5.639536 6.913225 3.016828 2.443249 2.415952 2.914441 4.710204 4.249289 5.002375 2.357458 2.447988 2.932236 4.187275 5.163304 5.594197 8.424440 7.661191 8.655559 7.611484 7.061005 7.281805 5.658622 0.000000 C9H21N2O2(1+) 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 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:8,9,5,11,6,7,10,13,12,3,4,2,1,33/CRV:9.3,12.1,14.2/rA:34nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH2H/rB:;;;;s3s5;s4s5;s3;;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s9s13;s3;/rC:1.9101,-.6737,-.895;1.3775,-1.6141,1.1195;-3.4428,.8857,.3944;-.0328,-1.747,-.6803;-1.9993,-1.1012,.7353;-2.6328,-.1439,-.2692;-1.1968,-2.2237,.0723;-4.1012,1.7612,-.5808;.5663,2.1662,.3045;3.211,-.2379,-.4257;3.2777,1.2798,-.4109;1.0968,-1.3657,-.0494;2.5647,1.9673,.7162;-1.3487,-.5475,1.4201;-2.7869,-1.565,1.3406;-3.2307,-.7243,-.9926;-1.8544,.3642,-.8477;-.8432,-2.928,.8252;-1.8243,-2.7793,-.6272;-.2002,-1.323,-1.583;-4.7597,2.4633,-.0653;-4.6987,1.2119,-1.3249;-3.3485,2.3414,-1.1214;-.1171,1.3146,.3697;.309,2.9811,.97;.7766,2.4448,-.7195;3.9339,-.6328,-1.139;3.4107,-.6583,.5591;4.3281,1.5654,-.2618;2.9739,1.6924,-1.3747;2.7537,1.5633,1.7156;2.6157,3.0489,.7178;1.3889,1.4787,.8652;-4.1671,.4078,.9253; 0.9767267 0.4157355 0.3241440 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= 412 RedAO= T EigKep= 1.81D-05 NBF= 412 NBsUse= 412 1.00D-06 EigRej= -1.00D+00 NBFU= 412 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= 425 425 425 425 425 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -615.563588746328 -615.563588746 1 6.127264273722e+02 -3.175194077236e+03 1.068506480689e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415207824 LenY= 1415026758 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. PT435.300S 2024-10-28T23:22:46.000 -19.17154 -19.11211 -14.34254 -14.29722 -10.33218 -10.26702 -10.24244 -10.23375 -10.20367 -10.19748 -10.18414 -10.17775 -10.16308 -1.11605 -1.02751 -0.93818 -0.89927 -0.85160 -0.78594 -0.76808 -0.71493 -0.68757 -0.64583 -0.62599 -0.60388 -0.57690 -0.56645 -0.52714 -0.50462 -0.49213 -0.47961 -0.47743 -0.47457 -0.46217 -0.45590 -0.44493 -0.44163 -0.43020 -0.41561 -0.41082 -0.39820 -0.39745 -0.38860 -0.37858 -0.35746 -0.35693 -0.34079 -0.33481 -0.31415 -0.30488 -0.27026 -0.23365 -0.07116 0.00224 0.01533 0.01739 0.01790 0.02340 0.03036 0.03509 0.03827 0.04226 0.05250 0.05771 0.06064 0.06235 0.06766 0.07625 0.07639 0.08230 0.08508 0.08861 0.09649 0.09911 0.10344 0.10896 0.11036 0.11208 0.11852 0.12551 0.13321 0.13443 0.13946 0.14669 0.15107 0.15197 0.15744 0.16054 0.17088 0.17199 0.17981 0.18094 0.18560 0.18920 0.19154 0.19689 0.19762 0.20718 0.20908 0.21368 0.21590 0.21912 0.22022 0.22363 0.22961 0.23198 0.23497 0.23951 0.24305 0.24927 0.25424 0.26072 0.26394 0.26686 0.26962 0.27241 0.27406 0.28454 0.28655 0.28998 0.29363 0.30215 0.30460 0.31571 0.31929 0.32291 0.32700 0.33448 0.34530 0.35676 0.36652 0.37020 0.37990 0.38607 0.38813 0.40564 0.42174 0.42306 0.43050 0.43767 0.44187 0.45399 0.46146 0.47009 0.48011 0.48952 0.49843 0.51870 0.53101 0.53533 0.54725 0.55741 0.56955 0.58243 0.58846 0.59276 0.60760 0.61059 0.61969 0.62568 0.63542 0.63989 0.65069 0.65532 0.66349 0.66894 0.67324 0.68064 0.69073 0.69357 0.70043 0.70413 0.70535 0.71759 0.72336 0.72959 0.73412 0.73661 0.74093 0.74982 0.75424 0.76352 0.77688 0.79594 0.80830 0.82354 0.83816 0.85589 0.87166 0.89779 0.90328 0.90825 0.93336 0.94695 0.94838 0.96265 0.98965 1.00217 1.01241 1.02938 1.04825 1.06276 1.07034 1.08713 1.10887 1.11824 1.14232 1.16567 1.18120 1.19257 1.21266 1.21762 1.23053 1.23651 1.26165 1.27029 1.28032 1.29201 1.31084 1.33102 1.33900 1.36849 1.38573 1.39497 1.43155 1.43499 1.44665 1.45471 1.46671 1.47289 1.48199 1.50231 1.51087 1.52872 1.54208 1.54481 1.56225 1.56895 1.57280 1.57317 1.58779 1.60323 1.61055 1.61831 1.63195 1.63729 1.64791 1.65443 1.65868 1.66363 1.67330 1.68492 1.69245 1.70743 1.72182 1.72964 1.73340 1.75201 1.75730 1.76575 1.77746 1.78780 1.79616 1.80116 1.81985 1.82484 1.83923 1.85400 1.85936 1.88902 1.89327 1.91378 1.92640 1.94799 1.94831 1.96841 1.99200 1.99377 2.01603 2.04479 2.05612 2.06472 2.08269 2.09860 2.12039 2.14147 2.14865 2.15483 2.16501 2.16945 2.19750 2.20697 2.22132 2.24683 2.25164 2.26600 2.29178 2.33193 2.33781 2.34109 2.39394 2.41705 2.42455 2.44262 2.45177 2.47232 2.47627 2.48507 2.49555 2.50086 2.51185 2.51621 2.52636 2.54874 2.56683 2.57491 2.57751 2.58953 2.59411 2.60911 2.61451 2.62945 2.64144 2.65009 2.66498 2.67849 2.69244 2.70482 2.71553 2.72742 2.73566 2.73700 2.75337 2.75549 2.77067 2.77800 2.79554 2.81004 2.81808 2.84417 2.85284 2.86376 2.87524 2.88066 2.90048 2.90991 2.93802 2.94848 2.95623 2.97383 3.01559 3.04699 3.06070 3.07030 3.11305 3.12716 3.16298 3.18828 3.20730 3.33058 3.34819 3.35836 3.37287 3.38277 3.41258 3.49067 3.50053 3.58462 3.63454 3.65223 3.74790 3.78278 3.79273 3.80474 3.82470 3.83140 3.83898 3.85780 3.86995 3.87750 3.98256 4.00824 4.06035 4.11235 4.12162 4.14569 4.20585 4.31751 4.35997 4.78617 4.81669 4.88295 4.91290 5.06296 5.10546 5.21864 5.38872 5.69478 5.87830 23.81046 23.81818 23.85882 23.87094 23.89686 23.90953 23.92901 23.93186 23.93909 35.57525 35.60739 49.90535 50.01419 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 30 31 32 33 34 O O N N 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 H H H -0.129177 -0.475313 -0.259299 -0.253006 -0.039233 -0.530899 -0.312768 -0.322500 -0.438226 -0.116459 -0.261067 0.109182 -0.350663 0.170427 0.155988 0.135072 0.158305 0.184466 0.176635 0.312694 0.148111 0.125144 0.142622 0.257725 0.248045 0.264981 0.200815 0.197614 0.224286 0.218602 0.268535 0.280851 0.266384 0.242127 1.00000 5.5818 9.3147 -1.5089 10.9635 -41.3604 -62.8348 -80.6733 24.8749 2.5183 7.0337 20.2624 -1.2119 -19.0505 24.8749 2.5183 7.0337 71.4795 55.0597 -6.1294 26.7531 39.1912 1.8701 8.3247 11.2975 0.6833 18.9695 -2493.3639 -1110.3014 -323.7673 123.9593 -38.8499 119.6804 35.1490 1.9880 20.2929 -633.9840 -559.5197 -255.9637 18.9801 12.7839 39.2380 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON12 APULGAR 2024-10-28T00:00:00.000 0 Wavefunction propamocarbCONF22 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-615.5635887 RMSD=3.628e-09 Dipole=-2.593278,3.4464716,-0.0419678 Quadrupole=19.0970125,-7.0437362,-12.0532763,-15.5481229,5.1878288,-6.2129398 PG=C01 [X(C9H21N2O2)] 0 -1.7549837034 -0.6392143829 1.0673351776 0 -1.1401140688 -1.8849740684 -0.7481770936 0 3.3710525038 1.221983885 -0.6667863667 0 0.2952510668 -1.5136408724 0.9976009297 0 2.1600441725 -0.9397645661 -0.5775901357 0 2.6908310711 0.2564148165 0.2059654243 0 1.4979417702 -1.9952410308 0.3119390347 0 3.9356418217 2.3355416253 0.1028118101 0 -0.7567243408 2.0472882388 -0.6920508772 0 -3.1020138381 -0.4474724771 0.566190373 0 -3.3415988374 1.0224610327 0.2657599131 0 -0.8771496621 -1.3872456436 0.3426150064 0 -2.7236628534 1.5545628871 -0.9937518017 0 1.4432441589 -0.6029962229 -1.3336657323 0 2.9889450887 -1.4218874413 -1.1090071592 0 3.3587829235 -0.1048328345 1.0066872169 0 1.8658126453 0.7775617172 0.7023657494 0 1.21892223 -2.8655597353 -0.2817751842 0 2.1921150096 -2.3335743787 1.0835363959 0 0.4227531378 -0.9081944956 1.7975790483 0 4.5042178792 2.9935252937 -0.5575690347 0 4.5997938971 2.0085541967 0.9179506645 0 3.1274854025 2.9225454413 0.5474982021 0 0.0186239381 1.2794253356 -0.6165071071 0 -0.6011858211 2.7424007244 -1.5080436803 0 -0.9865374229 2.4927070534 0.2667857225 0 -3.7675979657 -0.7748958999 1.3644118276 0 -3.2629727217 -1.0686043607 -0.3140168969 0 -4.4192774002 1.1568386042 0.099199471 0 -3.0766095932 1.643455096 1.1234564346 0 -2.8760236814 0.9477181036 -1.8917026017 0 -2.897715566 2.6034256135 -1.1989357661 0 -1.5015052944 1.1787561834 -1.0851912737 0 4.1394609939 0.7334895019 -1.1204190049 Gaussian 16 28-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C9H21N2O2)] 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 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:8,9,5,11,6,7,10,13,12,3,4,2,1,33/CRV:9.3,12.1,14.2/rA:34nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH2H/rB:;;;;s3s5;s4s5;s3;;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s9s13;s3;/rC:-1.755,-.6392,1.0673;-1.1401,-1.885,-.7482;3.3711,1.222,-.6668;.2953,-1.5136,.9976;2.16,-.9398,-.5776;2.6908,.2564,.206;1.4979,-1.9952,.3119;3.9356,2.3355,.1028;-.7567,2.0473,-.6921;-3.102,-.4475,.5662;-3.3416,1.0225,.2658;-.8771,-1.3872,.3426;-2.7237,1.5546,-.9938;1.4432,-.603,-1.3337;2.9889,-1.4219,-1.109;3.3588,-.1048,1.0067;1.8658,.7776,.7024;1.2189,-2.8656,-.2818;2.1921,-2.3336,1.0835;.4228,-.9082,1.7976;4.5042,2.9935,-.5576;4.5998,2.0086,.918;3.1275,2.9225,.5475;.0186,1.2794,-.6165;-.6012,2.7424,-1.508;-.9865,2.4927,.2668;-3.7676,-.7749,1.3644;-3.263,-1.0686,-.314;-4.4193,1.1568,.0992;-3.0766,1.6435,1.1235;-2.876,.9477,-1.8917;-2.8977,2.6034,-1.1989;-1.5015,1.1788,-1.0852;4.1395,.7335,-1.1204; 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 propamocarb CONF22 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 30 31 32 33 34 16 16 14 14 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 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 2 2 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 1 1 1 5.6000000 5.6000000 4.5500000 4.5500000 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 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 425 A 412 A 412 636 425 52 52 878.4230444259 34 34 34 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 -0.0319189444 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.286059 0.000000 5.722542 5.478178 0.000000 2.230011 2.290393 4.440088 0.000000 4.257177 3.437087 2.479446 2.507591 0.000000 4.616208 4.491333 1.468578 3.081978 1.525300 0.000000 3.604297 2.845232 3.849283 1.465788 1.530906 2.550327 0.000000 6.493281 6.655842 1.466647 5.373016 3.787258 2.425482 4.974112 0.000000 3.362924 3.951307 4.209550 4.079435 4.176497 3.987393 4.736408 4.767934 0.000000 1.449966 2.764602 6.797640 3.586675 5.407388 5.846561 4.860023 7.582116 3.647929 0.000000 2.433318 3.785206 6.780055 4.493783 5.901665 6.081169 5.703491 7.396551 2.940960 1.519330 0.000000 1.362117 1.227482 5.086668 1.348891 3.204928 3.930748 2.451868 6.089303 3.589019 2.425527 3.447623 0.000000 3.162132 3.794516 6.112534 4.742700 5.499587 5.695722 5.668146 6.794021 2.050036 2.566070 1.500449 3.721522 0.000000 3.999347 2.942788 2.737102 2.753537 1.094927 2.159983 2.156236 4.112240 3.503646 4.928794 5.300471 2.968028 4.704648 0.000000 5.277680 4.170585 2.707697 3.420848 1.096323 2.152841 2.137969 4.059928 5.122409 6.391835 6.923916 4.129782 6.442548 1.763589 0.000000 5.141970 5.146700 2.135675 3.371950 2.154999 1.103547 2.742088 2.665555 4.945173 6.484854 6.834828 4.475343 6.614491 3.065079 2.519440 0.000000 3.905205 4.269516 2.082747 2.793463 2.161959 1.094835 2.824216 2.659128 3.230217 5.118452 5.231418 3.512784 4.954173 2.495982 3.062691 1.760736 0.000000 3.952319 2.596947 4.635505 2.077897 2.163771 3.485847 1.089864 5.880470 5.311081 5.023612 6.017878 2.639847 5.965599 2.505192 2.429297 3.723003 3.828751 0.000000 4.295429 3.828860 4.134673 2.068277 2.168658 2.779729 1.091654 5.079601 5.571384 5.643831 6.523321 3.296193 6.602849 3.065709 2.504667 2.516805 3.151338 1.759031 0.000000 2.312605 3.142853 4.393544 1.011329 2.942891 3.005616 2.131860 5.072913 4.040334 3.761990 4.499361 2.009019 4.874078 3.307452 3.911197 3.145023 2.474608 2.964604 2.381639 0.000000 7.417191 7.462880 2.105790 6.359914 4.578899 3.370924 5.889103 1.091936 5.347052 8.423661 8.131409 6.997185 7.382623 4.786110 4.700639 3.654961 3.668666 6.722954 6.034653 6.117883 0.000000 6.885942 7.133168 2.154040 5.562490 4.108723 2.687202 5.100893 1.101122 5.593379 8.091579 8.028913 6.469882 7.582462 4.674802 4.297828 2.452425 3.006073 6.051993 4.967738 5.169994 1.776643 0.000000 6.065877 6.557700 2.103740 5.282414 4.137536 2.723153 5.186090 1.093360 4.170089 7.082657 6.748240 5.886712 6.203448 4.336461 4.651591 3.070728 2.493343 6.150810 5.365543 4.853128 1.766806 1.772091 0.000000 3.108406 3.372452 3.353298 3.237759 3.084153 2.977197 3.711312 4.120174 1.093840 3.757570 3.483608 2.972114 2.781753 2.467260 4.045053 3.963281 2.324521 4.328240 4.546205 3.282806 4.802308 4.886032 3.704021 0.000000 4.404446 4.720216 4.335673 5.019536 4.695580 4.467139 5.492169 4.831480 1.083152 4.553227 3.689774 4.533770 2.486034 3.924510 5.512673 5.487437 3.851309 6.022105 6.346995 5.030153 5.199193 5.785687 4.261537 1.821894 0.000000 3.322698 4.496424 4.634100 4.269414 4.732421 4.304386 5.129947 4.927417 1.081933 3.634493 2.776317 3.882235 2.342365 4.248372 5.746418 5.116295 3.356688 5.820309 5.836429 3.986924 5.574834 5.644955 4.145931 1.806269 1.833265 0.000000 2.038941 3.549504 7.685937 4.145725 6.239831 6.642056 5.506619 8.402759 4.610762 1.089663 2.149187 3.126297 3.475214 5.870438 7.224076 7.166747 5.880795 5.652096 6.166567 4.214789 9.290745 8.829506 7.866422 4.741282 5.536113 4.429030 0.000000 2.089627 2.315488 7.027199 3.818292 5.430947 6.121588 4.890479 7.973833 4.016588 1.089255 2.171377 2.494965 2.762952 4.837866 6.312155 6.820613 5.544890 4.828817 5.771593 4.250782 8.768664 8.532863 7.583498 4.046433 4.799434 4.266430 1.777086 0.000000 3.355824 4.552316 7.828168 5.492300 6.938390 7.167692 6.707783 8.437655 3.851399 2.127693 1.098722 4.367870 2.056170 6.286436 7.936709 7.931808 6.325347 6.936435 7.540717 5.531195 9.134196 9.096121 7.763525 4.496914 4.435658 3.687321 2.399385 2.541729 0.000000 2.638262 4.438788 6.704846 4.620881 6.081869 6.002420 5.901287 7.119857 2.973385 2.164063 1.091557 3.825243 2.148265 5.613650 7.153403 6.669664 5.035338 6.384159 6.601350 4.383024 7.881464 7.687828 6.360707 3.569378 3.776268 2.413196 2.526647 3.075114 1.757457 0.000000 3.539914 3.513571 6.371939 4.946044 5.536376 5.988988 5.713897 7.232076 2.672012 2.835289 2.208391 3.799964 1.094436 4.623007 6.373814 6.955670 5.407694 5.822503 6.730896 5.285559 7.773880 8.056511 6.774346 3.180430 2.922835 3.258254 3.790064 2.589281 2.527658 3.100882 0.000000 4.117831 4.841289 6.441197 5.654206 6.206545 6.222062 6.538523 6.961399 2.269375 3.530636 2.200412 4.731228 1.082824 5.398446 7.131901 7.165418 5.444256 6.906351 7.449163 5.686483 7.439902 7.813305 6.281315 3.255340 2.321403 2.411058 4.329030 3.794773 2.468384 2.519336 1.794927 0.000000 2.828893 3.103325 4.890680 3.849072 4.260602 4.482576 4.585075 5.684371 1.209796 2.816613 2.288109 3.002135 1.281897 3.450787 5.189225 5.444810 3.833425 4.939908 5.539195 4.045800 6.296069 6.475106 5.209034 1.593923 1.853204 1.954354 3.866845 2.957720 3.149072 2.752276 1.610323 1.998005 0.000000 6.435454 5.904983 1.017281 4.930878 2.648119 2.021243 4.058971 2.025934 5.087455 7.528498 7.613886 5.639536 6.913225 3.016828 2.443249 2.415952 2.914441 4.710204 4.249289 5.002375 2.357458 2.447988 2.932236 4.187275 5.163304 5.594197 8.424440 7.661191 8.655559 7.611484 7.061005 7.281805 5.658622 0.000000 C9H21N2O2(1+) 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 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:8,9,5,11,6,7,10,13,12,3,4,2,1,33/CRV:9.3,12.1,14.2/rA:34nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH2H/rB:;;;;s3s5;s4s5;s3;;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s9s13;s3;/rC:1.9101,-.6737,-.895;1.3775,-1.6141,1.1195;-3.4428,.8857,.3944;-.0328,-1.747,-.6803;-1.9993,-1.1012,.7353;-2.6328,-.1439,-.2692;-1.1968,-2.2237,.0723;-4.1012,1.7612,-.5808;.5663,2.1662,.3045;3.211,-.2379,-.4257;3.2777,1.2798,-.4109;1.0968,-1.3657,-.0494;2.5647,1.9673,.7162;-1.3487,-.5475,1.4201;-2.7869,-1.565,1.3406;-3.2307,-.7243,-.9926;-1.8544,.3642,-.8477;-.8432,-2.928,.8252;-1.8243,-2.7793,-.6272;-.2002,-1.323,-1.583;-4.7597,2.4633,-.0653;-4.6987,1.2119,-1.3249;-3.3485,2.3414,-1.1214;-.1171,1.3146,.3697;.309,2.9811,.97;.7766,2.4448,-.7195;3.9339,-.6328,-1.139;3.4107,-.6583,.5591;4.3281,1.5654,-.2618;2.9739,1.6924,-1.3747;2.7537,1.5633,1.7156;2.6157,3.0489,.7178;1.3889,1.4787,.8652;-4.1671,.4078,.9253; 0.9767267 0.4157355 0.3241440 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= 412 RedAO= T EigKep= 1.81D-05 NBF= 412 NBsUse= 412 1.00D-06 EigRej= -1.00D+00 NBFU= 412 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= 425 425 425 425 425 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -615.563588746328 -615.563588746 1 6.127264273722e+02 -3.175194077236e+03 1.068506480689e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415207824 LenY= 1415026758 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 3.8291 323.79 0.0010 0.000 52 53 0.70660 -615.422870263 2 Singlet-A 4.7449 261.30 0.0009 0.000 51 53 0.70611 3 Singlet-A 5.6060 221.16 0.0003 0.000 50 53 0.70631 4 Singlet-A 5.6924 217.81 0.0002 0.000 52 54 0.55736 52 55 0.31042 52 56 -0.26418 5 Singlet-A 5.7354 216.17 0.0031 0.000 49 53 0.70258 6 Singlet-A 6.0296 205.63 0.0010 0.000 52 54 0.40687 52 55 -0.33688 52 56 0.38760 52 59 0.22806 7 Singlet-A 6.1097 202.93 0.0605 0.000 52 54 0.10454 52 55 -0.28541 52 56 -0.26595 52 57 0.53205 52 58 -0.13464 52 61 0.14305 8 Singlet-A 6.1816 200.57 0.0174 0.000 52 55 0.39215 52 56 0.33763 52 57 0.40678 52 58 0.13806 52 60 -0.16053 52 61 -0.10755 9 Singlet-A 6.3931 193.93 0.0046 0.000 52 56 -0.21392 52 58 0.65654 52 59 0.10035 10 Singlet-A 6.5822 188.36 0.0004 0.000 48 53 0.70468 PT9044.300S 2024-10-28T23:59:43.000 -19.17154 -19.11211 -14.34254 -14.29722 -10.33218 -10.26702 -10.24244 -10.23375 -10.20367 -10.19748 -10.18414 -10.17775 -10.16308 -1.11605 -1.02751 -0.93818 -0.89927 -0.85160 -0.78594 -0.76808 -0.71493 -0.68757 -0.64583 -0.62599 -0.60388 -0.57690 -0.56645 -0.52714 -0.50462 -0.49213 -0.47961 -0.47743 -0.47457 -0.46217 -0.45590 -0.44493 -0.44163 -0.43020 -0.41561 -0.41082 -0.39820 -0.39745 -0.38860 -0.37858 -0.35746 -0.35693 -0.34079 -0.33481 -0.31415 -0.30488 -0.27026 -0.23365 -0.07116 0.00224 0.01533 0.01739 0.01790 0.02340 0.03036 0.03509 0.03827 0.04226 0.05250 0.05771 0.06064 0.06235 0.06766 0.07625 0.07639 0.08230 0.08508 0.08861 0.09649 0.09911 0.10344 0.10896 0.11036 0.11208 0.11852 0.12551 0.13321 0.13443 0.13946 0.14669 0.15107 0.15197 0.15744 0.16054 0.17088 0.17199 0.17981 0.18094 0.18560 0.18920 0.19154 0.19689 0.19762 0.20718 0.20908 0.21368 0.21590 0.21912 0.22022 0.22363 0.22961 0.23198 0.23497 0.23951 0.24305 0.24927 0.25424 0.26072 0.26394 0.26686 0.26962 0.27241 0.27406 0.28454 0.28655 0.28998 0.29363 0.30215 0.30460 0.31571 0.31929 0.32291 0.32700 0.33448 0.34530 0.35676 0.36652 0.37020 0.37990 0.38607 0.38813 0.40564 0.42174 0.42306 0.43050 0.43767 0.44187 0.45399 0.46146 0.47009 0.48011 0.48952 0.49843 0.51870 0.53101 0.53533 0.54725 0.55741 0.56955 0.58243 0.58846 0.59276 0.60760 0.61059 0.61969 0.62568 0.63542 0.63989 0.65069 0.65532 0.66349 0.66894 0.67324 0.68064 0.69073 0.69357 0.70043 0.70413 0.70535 0.71759 0.72336 0.72959 0.73412 0.73661 0.74093 0.74982 0.75424 0.76352 0.77688 0.79594 0.80830 0.82354 0.83816 0.85589 0.87166 0.89779 0.90328 0.90825 0.93336 0.94695 0.94838 0.96265 0.98965 1.00217 1.01241 1.02938 1.04825 1.06276 1.07034 1.08713 1.10887 1.11824 1.14232 1.16567 1.18120 1.19257 1.21266 1.21762 1.23053 1.23651 1.26165 1.27029 1.28032 1.29201 1.31084 1.33102 1.33900 1.36849 1.38573 1.39497 1.43155 1.43499 1.44665 1.45471 1.46671 1.47289 1.48199 1.50231 1.51087 1.52872 1.54208 1.54481 1.56225 1.56895 1.57280 1.57317 1.58779 1.60323 1.61055 1.61831 1.63195 1.63729 1.64791 1.65443 1.65868 1.66363 1.67330 1.68492 1.69245 1.70743 1.72182 1.72964 1.73340 1.75201 1.75730 1.76575 1.77746 1.78780 1.79616 1.80116 1.81985 1.82484 1.83923 1.85400 1.85936 1.88902 1.89327 1.91378 1.92640 1.94799 1.94831 1.96841 1.99200 1.99377 2.01603 2.04479 2.05612 2.06472 2.08269 2.09860 2.12039 2.14147 2.14865 2.15483 2.16501 2.16945 2.19750 2.20697 2.22132 2.24683 2.25164 2.26600 2.29178 2.33193 2.33781 2.34109 2.39394 2.41705 2.42455 2.44262 2.45177 2.47232 2.47627 2.48507 2.49555 2.50086 2.51185 2.51621 2.52636 2.54874 2.56683 2.57491 2.57751 2.58953 2.59411 2.60911 2.61451 2.62945 2.64144 2.65009 2.66498 2.67849 2.69244 2.70482 2.71553 2.72742 2.73566 2.73700 2.75337 2.75549 2.77067 2.77800 2.79554 2.81004 2.81808 2.84417 2.85284 2.86376 2.87524 2.88066 2.90048 2.90991 2.93802 2.94848 2.95623 2.97383 3.01559 3.04699 3.06070 3.07030 3.11305 3.12716 3.16298 3.18828 3.20730 3.33058 3.34819 3.35836 3.37287 3.38277 3.41258 3.49067 3.50053 3.58462 3.63454 3.65223 3.74790 3.78278 3.79273 3.80474 3.82470 3.83140 3.83898 3.85780 3.86995 3.87750 3.98256 4.00824 4.06035 4.11235 4.12162 4.14569 4.20585 4.31751 4.35997 4.78617 4.81669 4.88295 4.91290 5.06296 5.10546 5.21864 5.38872 5.69478 5.87830 23.81046 23.81818 23.85882 23.87094 23.89686 23.90953 23.92901 23.93186 23.93909 35.57525 35.60739 49.90535 50.01419 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 30 31 32 33 34 O O N N 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 H H H -0.129177 -0.475313 -0.259299 -0.253006 -0.039233 -0.530899 -0.312768 -0.322500 -0.438226 -0.116459 -0.261067 0.109182 -0.350663 0.170427 0.155988 0.135072 0.158305 0.184466 0.176635 0.312694 0.148111 0.125144 0.142622 0.257725 0.248045 0.264981 0.200815 0.197614 0.224286 0.218602 0.268535 0.280851 0.266384 0.242127 1.00000 5.5818 9.3147 -1.5089 10.9635 -41.3604 -62.8348 -80.6733 24.8749 2.5183 7.0337 20.2624 -1.2119 -19.0505 24.8749 2.5183 7.0337 71.4795 55.0597 -6.1294 26.7531 39.1912 1.8701 8.3247 11.2975 0.6833 18.9695 -2493.3639 -1110.3014 -323.7673 123.9593 -38.8499 119.6804 35.1490 1.9880 20.2929 -633.9840 -559.5197 -255.9637 18.9801 12.7839 39.2380 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON12 APULGAR 2024-10-28T00:00:00.000 0 Electronic spectrum propamocarb CONF22 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-615.5635887 RMSD=3.628e-09 PG=C01 [X(C9H21N2O2)] 0 -1.7549837034 -0.6392143829 1.0673351776 0 -1.1401140688 -1.8849740684 -0.7481770936 0 3.3710525038 1.221983885 -0.6667863667 0 0.2952510668 -1.5136408724 0.9976009297 0 2.1600441725 -0.9397645661 -0.5775901357 0 2.6908310711 0.2564148165 0.2059654243 0 1.4979417702 -1.9952410308 0.3119390347 0 3.9356418217 2.3355416253 0.1028118101 0 -0.7567243408 2.0472882388 -0.6920508772 0 -3.1020138381 -0.4474724771 0.566190373 0 -3.3415988374 1.0224610327 0.2657599131 0 -0.8771496621 -1.3872456436 0.3426150064 0 -2.7236628534 1.5545628871 -0.9937518017 0 1.4432441589 -0.6029962229 -1.3336657323 0 2.9889450887 -1.4218874413 -1.1090071592 0 3.3587829235 -0.1048328345 1.0066872169 0 1.8658126453 0.7775617172 0.7023657494 0 1.21892223 -2.8655597353 -0.2817751842 0 2.1921150096 -2.3335743787 1.0835363959 0 0.4227531378 -0.9081944956 1.7975790483 0 4.5042178792 2.9935252937 -0.5575690347 0 4.5997938971 2.0085541967 0.9179506645 0 3.1274854025 2.9225454413 0.5474982021 0 0.0186239381 1.2794253356 -0.6165071071 0 -0.6011858211 2.7424007244 -1.5080436803 0 -0.9865374229 2.4927070534 0.2667857225 0 -3.7675979657 -0.7748958999 1.3644118276 0 -3.2629727217 -1.0686043607 -0.3140168969 0 -4.4192774002 1.1568386042 0.099199471 0 -3.0766095932 1.643455096 1.1234564346 0 -2.8760236814 0.9477181036 -1.8917026017 0 -2.897715566 2.6034256135 -1.1989357661 0 -1.5015052944 1.1787561834 -1.0851912737 0 4.1394609939 0.7334895019 -1.1204190049 Gaussian 16 28-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C9H21N2O2)] 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 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:8,9,5,11,6,7,10,13,12,3,4,2,1,33/CRV:9.3,12.1,14.2/rA:34nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH2H/rB:;;;;s3s5;s4s5;s3;;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s9s13;s3;/rC:-1.755,-.6392,1.0673;-1.1401,-1.885,-.7482;3.3711,1.222,-.6668;.2953,-1.5136,.9976;2.16,-.9398,-.5776;2.6908,.2564,.206;1.4979,-1.9952,.3119;3.9356,2.3355,.1028;-.7567,2.0473,-.6921;-3.102,-.4475,.5662;-3.3416,1.0225,.2658;-.8771,-1.3872,.3426;-2.7237,1.5546,-.9938;1.4432,-.603,-1.3337;2.9889,-1.4219,-1.109;3.3588,-.1048,1.0067;1.8658,.7776,.7024;1.2189,-2.8656,-.2818;2.1921,-2.3336,1.0835;.4228,-.9082,1.7976;4.5042,2.9935,-.5576;4.5998,2.0086,.918;3.1275,2.9225,.5475;.0186,1.2794,-.6165;-.6012,2.7424,-1.508;-.9865,2.4927,.2668;-3.7676,-.7749,1.3644;-3.263,-1.0686,-.314;-4.4193,1.1568,.0992;-3.0766,1.6435,1.1235;-2.876,.9477,-1.8917;-2.8977,2.6034,-1.1989;-1.5015,1.1788,-1.0852;4.1395,.7335,-1.1204; 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 propamocarb CONF22 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 30 31 32 33 34 16 16 14 14 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 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 0 0 2 2 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 1 1 1 5.6000000 5.6000000 4.5500000 4.5500000 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 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 774 A 696 A 696 985 774 52 52 878.4230444259 34 34 34 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 -0.0319189444 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.286059 0.000000 5.722542 5.478178 0.000000 2.230011 2.290393 4.440088 0.000000 4.257177 3.437087 2.479446 2.507591 0.000000 4.616208 4.491333 1.468578 3.081978 1.525300 0.000000 3.604297 2.845232 3.849283 1.465788 1.530906 2.550327 0.000000 6.493281 6.655842 1.466647 5.373016 3.787258 2.425482 4.974112 0.000000 3.362924 3.951307 4.209550 4.079435 4.176497 3.987393 4.736408 4.767934 0.000000 1.449966 2.764602 6.797640 3.586675 5.407388 5.846561 4.860023 7.582116 3.647929 0.000000 2.433318 3.785206 6.780055 4.493783 5.901665 6.081169 5.703491 7.396551 2.940960 1.519330 0.000000 1.362117 1.227482 5.086668 1.348891 3.204928 3.930748 2.451868 6.089303 3.589019 2.425527 3.447623 0.000000 3.162132 3.794516 6.112534 4.742700 5.499587 5.695722 5.668146 6.794021 2.050036 2.566070 1.500449 3.721522 0.000000 3.999347 2.942788 2.737102 2.753537 1.094927 2.159983 2.156236 4.112240 3.503646 4.928794 5.300471 2.968028 4.704648 0.000000 5.277680 4.170585 2.707697 3.420848 1.096323 2.152841 2.137969 4.059928 5.122409 6.391835 6.923916 4.129782 6.442548 1.763589 0.000000 5.141970 5.146700 2.135675 3.371950 2.154999 1.103547 2.742088 2.665555 4.945173 6.484854 6.834828 4.475343 6.614491 3.065079 2.519440 0.000000 3.905205 4.269516 2.082747 2.793463 2.161959 1.094835 2.824216 2.659128 3.230217 5.118452 5.231418 3.512784 4.954173 2.495982 3.062691 1.760736 0.000000 3.952319 2.596947 4.635505 2.077897 2.163771 3.485847 1.089864 5.880470 5.311081 5.023612 6.017878 2.639847 5.965599 2.505192 2.429297 3.723003 3.828751 0.000000 4.295429 3.828860 4.134673 2.068277 2.168658 2.779729 1.091654 5.079601 5.571384 5.643831 6.523321 3.296193 6.602849 3.065709 2.504667 2.516805 3.151338 1.759031 0.000000 2.312605 3.142853 4.393544 1.011329 2.942891 3.005616 2.131860 5.072913 4.040334 3.761990 4.499361 2.009019 4.874078 3.307452 3.911197 3.145023 2.474608 2.964604 2.381639 0.000000 7.417191 7.462880 2.105790 6.359914 4.578899 3.370924 5.889103 1.091936 5.347052 8.423661 8.131409 6.997185 7.382623 4.786110 4.700639 3.654961 3.668666 6.722954 6.034653 6.117883 0.000000 6.885942 7.133168 2.154040 5.562490 4.108723 2.687202 5.100893 1.101122 5.593379 8.091579 8.028913 6.469882 7.582462 4.674802 4.297828 2.452425 3.006073 6.051993 4.967738 5.169994 1.776643 0.000000 6.065877 6.557700 2.103740 5.282414 4.137536 2.723153 5.186090 1.093360 4.170089 7.082657 6.748240 5.886712 6.203448 4.336461 4.651591 3.070728 2.493343 6.150810 5.365543 4.853128 1.766806 1.772091 0.000000 3.108406 3.372452 3.353298 3.237759 3.084153 2.977197 3.711312 4.120174 1.093840 3.757570 3.483608 2.972114 2.781753 2.467260 4.045053 3.963281 2.324521 4.328240 4.546205 3.282806 4.802308 4.886032 3.704021 0.000000 4.404446 4.720216 4.335673 5.019536 4.695580 4.467139 5.492169 4.831480 1.083152 4.553227 3.689774 4.533770 2.486034 3.924510 5.512673 5.487437 3.851309 6.022105 6.346995 5.030153 5.199193 5.785687 4.261537 1.821894 0.000000 3.322698 4.496424 4.634100 4.269414 4.732421 4.304386 5.129947 4.927417 1.081933 3.634493 2.776317 3.882235 2.342365 4.248372 5.746418 5.116295 3.356688 5.820309 5.836429 3.986924 5.574834 5.644955 4.145931 1.806269 1.833265 0.000000 2.038941 3.549504 7.685937 4.145725 6.239831 6.642056 5.506619 8.402759 4.610762 1.089663 2.149187 3.126297 3.475214 5.870438 7.224076 7.166747 5.880795 5.652096 6.166567 4.214789 9.290745 8.829506 7.866422 4.741282 5.536113 4.429030 0.000000 2.089627 2.315488 7.027199 3.818292 5.430947 6.121588 4.890479 7.973833 4.016588 1.089255 2.171377 2.494965 2.762952 4.837866 6.312155 6.820613 5.544890 4.828817 5.771593 4.250782 8.768664 8.532863 7.583498 4.046433 4.799434 4.266430 1.777086 0.000000 3.355824 4.552316 7.828168 5.492300 6.938390 7.167692 6.707783 8.437655 3.851399 2.127693 1.098722 4.367870 2.056170 6.286436 7.936709 7.931808 6.325347 6.936435 7.540717 5.531195 9.134196 9.096121 7.763525 4.496914 4.435658 3.687321 2.399385 2.541729 0.000000 2.638262 4.438788 6.704846 4.620881 6.081869 6.002420 5.901287 7.119857 2.973385 2.164063 1.091557 3.825243 2.148265 5.613650 7.153403 6.669664 5.035338 6.384159 6.601350 4.383024 7.881464 7.687828 6.360707 3.569378 3.776268 2.413196 2.526647 3.075114 1.757457 0.000000 3.539914 3.513571 6.371939 4.946044 5.536376 5.988988 5.713897 7.232076 2.672012 2.835289 2.208391 3.799964 1.094436 4.623007 6.373814 6.955670 5.407694 5.822503 6.730896 5.285559 7.773880 8.056511 6.774346 3.180430 2.922835 3.258254 3.790064 2.589281 2.527658 3.100882 0.000000 4.117831 4.841289 6.441197 5.654206 6.206545 6.222062 6.538523 6.961399 2.269375 3.530636 2.200412 4.731228 1.082824 5.398446 7.131901 7.165418 5.444256 6.906351 7.449163 5.686483 7.439902 7.813305 6.281315 3.255340 2.321403 2.411058 4.329030 3.794773 2.468384 2.519336 1.794927 0.000000 2.828893 3.103325 4.890680 3.849072 4.260602 4.482576 4.585075 5.684371 1.209796 2.816613 2.288109 3.002135 1.281897 3.450787 5.189225 5.444810 3.833425 4.939908 5.539195 4.045800 6.296069 6.475106 5.209034 1.593923 1.853204 1.954354 3.866845 2.957720 3.149072 2.752276 1.610323 1.998005 0.000000 6.435454 5.904983 1.017281 4.930878 2.648119 2.021243 4.058971 2.025934 5.087455 7.528498 7.613886 5.639536 6.913225 3.016828 2.443249 2.415952 2.914441 4.710204 4.249289 5.002375 2.357458 2.447988 2.932236 4.187275 5.163304 5.594197 8.424440 7.661191 8.655559 7.611484 7.061005 7.281805 5.658622 0.000000 C9H21N2O2(1+) 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 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:8,9,5,11,6,7,10,13,12,3,4,2,1,33/CRV:9.3,12.1,14.2/rA:34nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH2H/rB:;;;;s3s5;s4s5;s3;;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s9s13;s3;/rC:1.9101,-.6737,-.895;1.3775,-1.6141,1.1195;-3.4428,.8857,.3944;-.0328,-1.747,-.6803;-1.9993,-1.1012,.7353;-2.6328,-.1439,-.2692;-1.1968,-2.2237,.0723;-4.1012,1.7612,-.5808;.5663,2.1662,.3045;3.211,-.2379,-.4257;3.2777,1.2798,-.4109;1.0968,-1.3657,-.0494;2.5647,1.9673,.7162;-1.3487,-.5475,1.4201;-2.7869,-1.565,1.3406;-3.2307,-.7243,-.9926;-1.8544,.3642,-.8477;-.8432,-2.928,.8252;-1.8243,-2.7793,-.6272;-.2002,-1.323,-1.583;-4.7597,2.4633,-.0653;-4.6987,1.2119,-1.3249;-3.3485,2.3414,-1.1214;-.1171,1.3146,.3697;.309,2.9811,.97;.7766,2.4448,-.7195;3.9339,-.6328,-1.139;3.4107,-.6583,.5591;4.3281,1.5654,-.2618;2.9739,1.6924,-1.3747;2.7537,1.5633,1.7156;2.6157,3.0489,.7178;1.3889,1.4787,.8652;-4.1671,.4078,.9253; 0.9767267 0.4157355 0.3241440 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= 696 RedAO= T EigKep= 1.22D-05 NBF= 696 NBsUse= 696 1.00D-06 EigRej= -1.00D+00 NBFU= 696 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= 774 774 774 774 774 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -615.569268634552 -615.603276325964 -0.034007691412 -615.603301915726 -0.000025589763 -615.603428805235 -0.000126889508 -615.603434176233 -0.000005370998 -615.603436068064 -0.000001891831 -615.603436151750 -0.000000083686 -615.603436164721 -0.000000012972 -615.603436164872 -0.000000000150 -615.603436164951 -0.000000000080 -615.603436165 10 6.125908228954e+02 -3.175269992050e+03 1.068678152561e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414365692 LenY= 1413765842 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. PT7563.400S 2024-10-29T00:31:08.000 -19.17082 -19.11023 -14.34104 -14.29704 -10.32841 -10.26580 -10.24105 -10.23169 -10.20199 -10.19593 -10.18292 -10.17634 -10.16177 -1.11207 -1.02373 -0.93576 -0.89790 -0.85044 -0.78439 -0.76696 -0.71340 -0.68640 -0.64470 -0.62493 -0.60260 -0.57548 -0.56454 -0.52632 -0.50330 -0.49130 -0.47888 -0.47628 -0.47355 -0.46101 -0.45502 -0.44401 -0.44096 -0.42959 -0.41476 -0.40995 -0.39752 -0.39661 -0.38777 -0.37782 -0.35666 -0.35613 -0.34035 -0.33411 -0.31343 -0.30360 -0.26988 -0.23412 -0.07067 0.00097 0.01381 0.01615 0.01695 0.02399 0.02899 0.03370 0.03670 0.04101 0.05085 0.05655 0.05874 0.06093 0.06572 0.07410 0.07467 0.08055 0.08323 0.08629 0.09423 0.09640 0.10157 0.10587 0.10784 0.10899 0.11630 0.12301 0.13020 0.13205 0.13638 0.14188 0.14730 0.14885 0.15394 0.15689 0.16657 0.16810 0.17589 0.17672 0.18118 0.18384 0.18606 0.19107 0.19298 0.20072 0.20158 0.20668 0.20824 0.21053 0.21299 0.21674 0.22213 0.22677 0.22810 0.23231 0.23567 0.24039 0.24370 0.25230 0.25298 0.25540 0.25920 0.26450 0.26481 0.27362 0.27695 0.27985 0.28560 0.28857 0.29189 0.30120 0.30316 0.30837 0.31336 0.31778 0.31931 0.33098 0.33354 0.33469 0.34213 0.34348 0.35204 0.36001 0.36473 0.36723 0.37251 0.38062 0.38434 0.39032 0.39468 0.39754 0.40363 0.41533 0.42593 0.43451 0.43542 0.44241 0.44661 0.45764 0.46774 0.47294 0.48087 0.48736 0.49314 0.50000 0.50522 0.51023 0.51547 0.52213 0.52632 0.53451 0.53679 0.54235 0.54721 0.55491 0.56599 0.56691 0.57077 0.57232 0.58321 0.58828 0.59398 0.59721 0.60486 0.60843 0.61135 0.61682 0.62182 0.62391 0.62898 0.63337 0.63440 0.64442 0.64841 0.65388 0.66372 0.66928 0.67723 0.68004 0.68446 0.69011 0.69331 0.71077 0.71701 0.72075 0.72238 0.72436 0.73091 0.73359 0.73833 0.74711 0.75334 0.76273 0.76883 0.77577 0.79358 0.79525 0.80640 0.81958 0.82454 0.82695 0.83201 0.83851 0.84775 0.86090 0.86523 0.87365 0.88350 0.88638 0.89957 0.90301 0.91243 0.92330 0.92771 0.93844 0.94742 0.94995 0.96946 0.97188 0.98070 0.99437 0.99974 1.01088 1.01937 1.02610 1.03351 1.03835 1.04863 1.05150 1.05944 1.06153 1.07252 1.08070 1.08583 1.09993 1.10158 1.10488 1.11343 1.12366 1.13145 1.13452 1.13744 1.13840 1.14897 1.15266 1.15853 1.16912 1.17813 1.17921 1.18810 1.19076 1.19487 1.19640 1.20670 1.21443 1.22025 1.23192 1.23606 1.25033 1.25283 1.26207 1.26875 1.27953 1.28679 1.29494 1.29926 1.30800 1.31278 1.31667 1.32260 1.33068 1.33654 1.34516 1.35278 1.36450 1.36560 1.38210 1.38628 1.39480 1.40061 1.40185 1.40458 1.41402 1.41721 1.42568 1.42791 1.44061 1.45082 1.46077 1.46230 1.46953 1.47300 1.47964 1.48938 1.50199 1.50782 1.51013 1.51889 1.52606 1.52995 1.53572 1.55275 1.55448 1.56435 1.56880 1.58207 1.59160 1.59562 1.60509 1.61984 1.62880 1.64012 1.64824 1.65219 1.67706 1.69289 1.71112 1.72363 1.72880 1.74769 1.76268 1.77903 1.79632 1.80268 1.81431 1.83340 1.85467 1.86065 1.87125 1.89777 1.91126 1.93041 1.94175 1.94967 1.96064 1.97190 1.98757 1.99490 2.01036 2.02148 2.02445 2.03300 2.04070 2.05378 2.05967 2.07701 2.08076 2.10162 2.10833 2.13077 2.14976 2.15313 2.17104 2.17948 2.19642 2.21679 2.22738 2.23580 2.26723 2.27447 2.28565 2.29216 2.29596 2.31363 2.32544 2.34226 2.35127 2.36680 2.41809 2.42880 2.45793 2.49591 2.52220 2.52789 2.57802 2.62226 2.62946 2.64695 2.66949 2.67288 2.69061 2.70777 2.71186 2.72797 2.74551 2.75883 2.76523 2.78739 2.80046 2.80253 2.81275 2.83831 2.85687 2.86852 2.87646 2.89467 2.90436 2.90943 2.91655 2.93879 2.94368 2.95013 2.96869 2.97721 2.98705 3.01253 3.02042 3.02949 3.04303 3.06736 3.07795 3.08527 3.08759 3.10362 3.10776 3.12342 3.12769 3.15615 3.15972 3.16517 3.16831 3.18300 3.18759 3.19596 3.20868 3.22153 3.22960 3.23645 3.24239 3.25010 3.25818 3.26358 3.28162 3.29231 3.29669 3.30664 3.31061 3.31842 3.33543 3.33663 3.35199 3.35612 3.37912 3.39344 3.39842 3.40716 3.41477 3.43385 3.45215 3.48711 3.49266 3.49380 3.51230 3.52793 3.53507 3.55971 3.56217 3.58526 3.59881 3.62045 3.62651 3.65096 3.66598 3.67228 3.68924 3.70414 3.71368 3.73589 3.74746 3.76470 3.77025 3.78818 3.81462 3.82017 3.82454 3.84919 3.86617 3.87337 3.88897 3.90644 3.92686 3.93080 3.95931 3.98652 3.99116 4.00123 4.02200 4.03449 4.04518 4.04836 4.06136 4.09083 4.10893 4.13547 4.14778 4.17975 4.20095 4.20804 4.20977 4.22648 4.23858 4.24678 4.25424 4.26916 4.27854 4.28663 4.29805 4.30698 4.31370 4.32734 4.33817 4.34891 4.35509 4.37427 4.39457 4.40019 4.40825 4.42113 4.42616 4.43193 4.43707 4.46153 4.46807 4.48644 4.49487 4.51233 4.51486 4.51805 4.53738 4.55083 4.56553 4.57173 4.58315 4.60397 4.62268 4.63849 4.64884 4.66358 4.67610 4.69133 4.69798 4.70383 4.72928 4.73656 4.75221 4.77177 4.80511 4.81464 4.84368 4.85497 4.89032 4.89628 4.90298 4.94025 4.95869 4.99317 4.99914 5.01576 5.04293 5.10216 5.11613 5.13414 5.16181 5.20016 5.25410 5.28043 5.33148 5.37167 5.39105 5.41383 5.46742 5.47752 5.50048 5.51535 5.55967 5.58424 5.58799 5.60036 5.60974 5.63854 5.68328 5.70262 5.71806 5.75211 5.76399 5.77351 5.80474 5.80949 5.81826 5.82728 5.85781 5.86286 5.87284 5.89604 5.91039 6.00824 6.06873 6.13034 6.24719 6.28915 6.33182 6.42352 6.74140 7.00079 7.09096 7.10538 7.12814 7.16828 7.23191 7.24411 7.25401 7.29733 7.30091 7.32343 7.35258 7.36125 7.39559 7.41418 7.44032 7.46989 7.51434 7.52184 7.57242 7.63386 7.66180 7.69862 7.73279 7.76781 7.77281 7.78985 7.89808 7.90227 7.94176 7.96545 7.97776 7.99291 8.02159 8.06128 8.08595 8.10347 8.13623 8.19564 8.20582 8.27766 8.31544 8.38041 8.41865 8.44656 8.52528 8.60155 10.41373 10.46933 10.57545 10.64879 10.68763 10.82009 11.20381 11.23072 11.26127 11.36044 14.40760 14.41373 14.45554 14.47127 14.58270 14.67390 14.79638 14.97489 15.10717 15.17377 24.15814 24.22185 24.28072 24.34518 24.39749 24.46061 24.54747 24.58913 25.17330 35.96639 36.15326 50.21936 50.46968 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 30 31 32 33 34 O O N N 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 H H H -0.634418 -0.828270 -0.847501 -0.835038 0.062481 -0.279627 0.094791 -0.129985 -0.493736 0.002105 0.110828 1.148883 -0.417894 0.159498 0.134903 0.130841 0.175375 0.150737 0.161412 0.269934 0.141417 0.126813 0.148913 0.331385 0.217407 0.255110 0.163294 0.196756 0.173949 0.178815 0.222211 0.235937 0.236410 0.236261 1.00000 5.6096 9.3215 -1.5453 10.9884 -41.7222 -62.5942 -80.3187 24.8133 2.2451 7.1659 19.8228 -1.0492 -18.7736 24.8133 2.2451 7.1659 72.6303 54.6868 -6.2307 27.1612 38.8851 2.1108 8.7942 11.0845 0.6046 18.5459 -2502.3134 -1107.8377 -322.7259 127.8252 -40.3992 119.6445 36.0098 1.4050 20.4766 -634.2675 -558.4407 -255.3898 20.1695 12.0305 38.9310 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON12 APULGAR 2024-10-29T00:00:00.000 0 Single Point propamocarb CONF22 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-615.6034362 RMSD=4.652e-09 Dipole=-2.604302,3.450612,-0.0280467 Quadrupole=18.7616583,-6.960649,-11.8010093,-15.5909269,5.0079238,-6.3089199 PG=C01 [X(C9H21N2O2)] 0 -1.7549837034 -0.6392143829 1.0673351776 0 -1.1401140688 -1.8849740684 -0.7481770936 0 3.3710525038 1.221983885 -0.6667863667 0 0.2952510668 -1.5136408724 0.9976009297 0 2.1600441725 -0.9397645661 -0.5775901357 0 2.6908310711 0.2564148165 0.2059654243 0 1.4979417702 -1.9952410308 0.3119390347 0 3.9356418217 2.3355416253 0.1028118101 0 -0.7567243408 2.0472882388 -0.6920508772 0 -3.1020138381 -0.4474724771 0.566190373 0 -3.3415988374 1.0224610327 0.2657599131 0 -0.8771496621 -1.3872456436 0.3426150064 0 -2.7236628534 1.5545628871 -0.9937518017 0 1.4432441589 -0.6029962229 -1.3336657323 0 2.9889450887 -1.4218874413 -1.1090071592 0 3.3587829235 -0.1048328345 1.0066872169 0 1.8658126453 0.7775617172 0.7023657494 0 1.21892223 -2.8655597353 -0.2817751842 0 2.1921150096 -2.3335743787 1.0835363959 0 0.4227531378 -0.9081944956 1.7975790483 0 4.5042178792 2.9935252937 -0.5575690347 0 4.5997938971 2.0085541967 0.9179506645 0 3.1274854025 2.9225454413 0.5474982021 0 0.0186239381 1.2794253356 -0.6165071071 0 -0.6011858211 2.7424007244 -1.5080436803 0 -0.9865374229 2.4927070534 0.2667857225 0 -3.7675979657 -0.7748958999 1.3644118276 0 -3.2629727217 -1.0686043607 -0.3140168969 0 -4.4192774002 1.1568386042 0.099199471 0 -3.0766095932 1.643455096 1.1234564346 0 -2.8760236814 0.9477181036 -1.8917026017 0 -2.897715566 2.6034256135 -1.1989357661 0 -1.5015052944 1.1787561834 -1.0851912737 0 4.1394609939 0.7334895019 -1.1204190049