Gaussian 16 GINC-NOEUD64 JRIO COMMENT EM64L-G16RevC.01 9-Jan-2025 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 RB3PW91 GenECP FOpt #P b3pw91 genecp opt=(cartesian) nosymm freq=noraman int=grid=ultrafine empiricaldispersion=GD3BJ SCRF=(SMD,solvent=THF) 113.5848 -1 1 AuxInfo=1/0/N:1,4,5;7;6/CRV:1.3,2.2,3.1;1.3;/rA:10nC3HHC2N2CuCHHH/rB:s1;s1;s1;s4;s5;s6;s7;s7;s7;/rC:.6293,-1.2714,-.84;.9356,-2.3104,-.7766;.9918,-.6559,-1.6568;-.198,-.7446,.0968;-.9282,-.2811,.9174;-1.991,.487,2.2319;-3.081,1.2864,3.5888;-4.1586,1.1426,3.406;-2.8722,.868,4.5872;-2.9165,2.3742,3.6636;/R:/0/N:1,7,4,6,5/CRV:1.3,3.2,5.2 /programmes/installation/Gaussian/G16_C01/g16/g16 /programmes/installation/Gaussian/G16_C01/g16/l1.exe "/scratch/jrio/1571149.master.lct.jussieu.fr/Gau-227895.inp" -scrdir="/scratch/jrio/1571149.master.lct.jussieu.fr/" nprocshared=16 chk=CuN.chk #P b3pw91 genecp opt=(cartesian) nosymm freq=noraman int=grid=ultrafin 1/10=7,18=10,26=6,38=1/1,3 2/12=2,15=1,17=6,18=5,29=2,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=32201,71=1,72=20,74=-6,75=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=20/2 6/7=2,8=2,9=2,10=2,28=1/1 7/7=1,29=1,30=1/1,2,3,16 1/10=7,18=10,26=6/3(2) 2/15=1,29=1/2 99/12=1/99 2/15=1,29=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=20,74=-6,75=-5,82=7,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=20/2 7/7=1,30=1/1,2,3,16 1/18=10,26=6/3(-5) 2/15=1,29=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1,12=1/99 COMMENT 1 2 3 4 5 6 7 8 9 10 12 1 1 12 14 63 12 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 14.0030740 62.9295992 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 0 2 3 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /programmes/installation/Gaussian/G16_C01/g16/l101.exe) Berny optimization. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Berny optimization. local minimum Step number 18 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00076 0.00163 0.02953 0.03134 0.03778 0.06522 0.08250 0.11182 0.11454 0.11619 0.14862 0.18507 0.20173 0.28242 0.38291 0.43138 0.47383 0.75118 0.81730 0.83807 1.01071 1.06622 2.66575 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000014 0.001489 0.000575 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.366660e-09 Optimization completed. -- Stationary point found. 1 (5D, 7F) 1 4 7 2 3 8 9 10 5 6-31++G** 6 SDD 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 29 19 F and up 2 1.0000000 0.00000000 0.00000000 S - F 2 2 30.2200000 13.1900000 355.77015800 70.86535700 0.00000000 0.00000000 P - F 2 2 33.1300000 13.2200000 233.89197600 53.94729900 0.00000000 0.00000000 D - F 2 2 38.4200000 13.2600000 -31.27216500 -2.74110400 0.00000000 0.00000000 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 408 DFT=T Ex+Corr=B3PW91 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=141 10 10 10 1.00e+00 60 F Grimme-D3(BJ) -0.0112231181 PCM SMD-Coulomb. Total charges None On-the-fly selection TetraHydroFuran 7.425700 1.974025 0.000000 1.085067 0.000000 1.085031 1.874918 0.000000 1.356373 2.121252 2.121006 0.000000 2.548551 3.234396 3.233140 1.192182 0.000000 4.403947 5.043946 5.032381 3.047957 1.856720 0.000000 6.318466 6.937301 6.919235 4.962864 3.771973 1.915265 0.000000 6.839626 7.440977 7.442627 5.495293 4.319222 2.550836 1.102390 0.000000 6.803850 7.305584 7.499321 5.469458 4.308925 2.543463 1.102465 1.767857 0.000000 6.793043 7.516567 7.263757 5.462455 4.306419 2.543153 1.102703 1.768008 1.767346 0.000000 101.1935406 1.1840642 1.1793326 -2.75191 -2.74345 -2.74179 -0.86407 -0.68554 -0.61986 -0.46064 -0.40634 -0.40251 -0.34074 -0.34013 -0.33226 -0.29847 -0.23729 -0.21560 -0.20798 -0.20795 -0.20460 -0.17519 -0.15171 0.01430 0.02873 0.03344 0.04412 0.05689 0.06243 0.06494 0.07522 0.07553 0.08548 0.10166 0.10653 0.11695 0.12851 0.14505 0.14583 0.15932 0.17129 0.17339 0.18218 0.19534 0.20056 0.20732 0.21056 0.21365 0.23488 0.24736 0.24935 0.24970 0.26638 0.29413 0.30010 0.32756 0.33905 0.34012 0.37626 0.39174 0.43213 0.44907 0.45285 0.47089 0.54663 0.61967 0.66216 0.73401 0.78527 0.80763 0.81479 0.83481 0.84002 0.93596 0.94845 0.99037 0.99661 0.99734 1.03748 1.07023 1.07998 1.15545 1.16178 1.17382 1.27912 1.28960 1.30382 1.32583 1.36947 1.44061 1.44564 1.47050 1.52614 1.55425 1.59782 1.61108 1.65587 1.71224 1.72021 1.86678 1.93937 1.97458 2.01054 2.02431 2.09425 2.11818 2.19228 2.19325 2.30120 2.33346 2.37581 2.40173 2.41329 2.42346 2.62442 2.75330 2.76219 2.76659 2.85466 2.87342 2.87855 2.91171 2.93254 3.01490 3.15804 3.28135 3.40201 3.48108 3.49914 3.49969 3.61356 3.73940 57.49790 57.50046 57.69684 78.68611 6.2943 -0.1228 -6.8440 9.2991 -62.9068 -46.3386 -67.7128 6.8397 20.1923 -10.0225 -3.9207 12.6474 -8.7267 6.8397 20.1923 -10.0225 219.1756 -10.9889 -267.2560 66.7795 -21.4478 -123.9092 129.7227 -28.2862 -69.3213 25.7286 -1150.3943 -282.2764 -1574.5161 240.2531 715.9119 173.4076 -215.9667 780.4372 -318.9892 -243.6984 -599.9395 -307.0289 -147.6526 207.1782 150.0118 0 0 0 0 0 0 0 0 0 0 113.5848 AuxInfo=1/0/N:1,4,5;7;6/CRV:1.3,2.2,3.1;1.3;/rA:10nC3HHC2N2CuCHHH/rB:s1;s1;s1;s4;s5;s6;s7;s7;s7;/rC:.6272,-1.2739,-.8401;.9212,-2.3165,-.7777;.9922,-.663,-1.6592;-.1931,-.7384,.0979;-.9152,-.2671,.9207;-1.983,.496,2.2327;-3.0814,1.285,3.5887;-4.1574,1.1321,3.4017;-2.8725,.8667,4.5874;-2.9269,2.3741,3.6662;/R:/0/N:1,7,4,6,5/CRV:1.3,3.2,5.2 0.000000 1.085032 0.000000 1.085047 1.875130 0.000000 1.356350 2.121050 2.120904 0.000000 2.548167 3.233697 3.232781 1.191818 0.000000 4.403185 5.040516 5.034111 3.047064 1.855773 0.000000 6.317975 6.932343 6.923165 4.962064 3.770944 1.915173 0.000000 6.831884 7.426458 7.440035 5.489010 4.315692 2.549351 1.102704 0.000000 6.803608 7.301360 7.503144 5.469132 4.308342 2.544314 1.102790 1.768385 0.000000 6.800532 7.520516 7.276279 5.467546 4.308251 2.544281 1.102716 1.768215 1.767418 0.000000 101.8573225 1.1844753 1.1796824 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= 144 144 144 144 144 MxSgAt= 10 MxSgA2= 10. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 144 144 144 144 144 MxSgAt= 10 MxSgA2= 10. 1 2.47636661e+00 -4.83163811e-02 -2.69263981e+00 1 2 3 4 5 6 7 8 9 10 6 1 1 6 7 29 6 1 1 1 -0.000000098 -0.000061010 0.000068946 -0.000036814 0.000022505 0.000017184 -0.000018241 0.000018548 0.000022192 -0.000430843 0.000218487 0.000359871 0.000387472 -0.000122644 -0.000338784 0.000066633 -0.000060351 -0.000118278 0.000145668 0.000047615 -0.000146690 -0.000153075 -0.000030092 -0.000078350 0.000033787 -0.000047032 0.000185281 0.000005512 0.000013975 0.000028630 0.000430843 0.000162368 (Enter /programmes/installation/Gaussian/G16_C01/g16/l716.exe) Closed 1 1 1 -369.527725942363 -369.527726886519 -0.000000944156 -369.527726893472 -0.000000006953 -369.527726895965 -0.000000002493 -369.527726897247 -0.000000001283 -369.527726897488 -0.000000000240 -369.527726897538 -0.000000000051 -369.527726897542 -0.000000000003 -369.527726897540 0.000000000001 -369.527726898 9 3.001937771916e+02 -1.295392496276e+03 4.247354815538e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 104857600 LenX= 58813363 LenY= 58791897 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. (Enter /programmes/installation/Gaussian/G16_C01/g16/l716.exe) PT8206.299S Thu Jan 9 12:28:09 2025 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 C H H C N Cu C H H H -1.234152 0.167513 0.167201 0.208176 0.037596 0.068708 -0.790499 0.125445 0.124993 0.125020 -1.00000 -2.75197 -2.74350 -2.74184 -0.86423 -0.68553 -0.61980 -0.46065 -0.40645 -0.40254 -0.34073 -0.34007 -0.33234 -0.29859 -0.23728 -0.21566 -0.20802 -0.20799 -0.20463 -0.17522 -0.15167 0.01430 0.02876 0.03344 0.04413 0.05689 0.06246 0.06494 0.07531 0.07547 0.08547 0.10177 0.10651 0.11692 0.12853 0.14513 0.14582 0.15935 0.17144 0.17328 0.18219 0.19529 0.20045 0.20738 0.21071 0.21372 0.23488 0.24741 0.24936 0.24960 0.26643 0.29479 0.29932 0.32769 0.33880 0.34049 0.37629 0.39175 0.43227 0.44915 0.45325 0.47104 0.54679 0.61981 0.66243 0.73394 0.78532 0.80765 0.81481 0.83502 0.83986 0.93646 0.94864 0.99059 0.99655 0.99718 1.03761 1.07037 1.08016 1.15598 1.16182 1.17372 1.27945 1.28967 1.30337 1.32592 1.36999 1.44089 1.44554 1.47075 1.52639 1.55424 1.59784 1.61084 1.65669 1.71372 1.71846 1.86733 1.93960 1.97463 2.01095 2.02410 2.09420 2.11828 2.19189 2.19308 2.30165 2.33361 2.37644 2.40125 2.41337 2.42308 2.62458 2.75320 2.76197 2.76675 2.85444 2.87328 2.87802 2.91283 2.93300 3.01446 3.15880 3.28081 3.40274 3.48189 3.49895 3.49918 3.61355 3.73982 57.49772 57.50049 57.69742 78.68607 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 C H H C N Cu C H H H -1.235571 0.167428 0.167252 0.206779 0.040120 0.069247 -0.790682 0.125329 0.125008 0.125090 -1.00000 2.46289446e+00 -5.87037819e-02 -2.69764280e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.2601 -0.1492 -6.8567 9.2858 -62.8811 -46.3109 -67.7268 6.9057 20.1752 -10.0273 -3.9082 12.6620 -8.7539 6.9057 20.1752 -10.0273 218.5314 -11.6225 -267.4727 66.4803 -21.6182 -123.9254 129.5881 -28.5213 -69.3593 25.7433 -1147.4434 -282.1893 -1575.1610 241.3831 715.5268 174.2140 -216.6232 779.8339 -319.6207 -243.2576 -599.7915 -306.8587 -148.0522 206.7557 150.1449 0 -369.5277269 4.067E-9 1.407E-5 -2.9056382,9.413923,-6.5082848,5.1341816,14.9997524,-7.4550486 C01 [X(C3H5Cu1N1)] -0.159969 0.1180508 0.2010924 0.000008518 0.000000396 0.000012651 -0.000009064 0.000010425 -0.000001767 0.000000180 -0.000013850 0.000023333 -0.000027282 -0.000015622 -0.000007085 0.000048436 0.000009687 -0.000009256 -0.000020497 -0.000012630 -0.000004053 -0.000007936 0.000008572 -0.000003465 0.000002519 0.000014750 0.000001895 -0.000005100 0.000000264 -0.000010166 0.000010226 -0.000001991 -0.000002088 113.5848 AuxInfo=1/0/N:1,4,5;7;6/CRV:1.3,2.2,3.1;1.3;/rA:10nC3HHC2N2CuCHHH/rB:s1;s1;s1;s4;s5;s6;s7;s7;s7;/rC:.6272,-1.2739,-.8401;.9212,-2.3165,-.7777;.9922,-.663,-1.6592;-.1931,-.7384,.0979;-.9152,-.2671,.9207;-1.983,.496,2.2327;-3.0814,1.285,3.5887;-4.1574,1.1321,3.4017;-2.8725,.8667,4.5874;-2.9269,2.3741,3.6662;/R:/0/N:1,7,4,6,5/CRV:1.3,3.2,5.2 Gaussian 16 GINC-NOEUD64 JRIO COMMENT EM64L-G16RevC.01 RB3PW91 GenECP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3PW91/GenECP Freq 0 0 0 0 0 0 0 0 0 0 113.5848 AuxInfo=1/0/N:1,4,5;7;6/CRV:1.3,2.2,3.1;1.3;/rA:10nC3HHC2N2CuCHHH/rB:s1;s1;s1;s4;s5;s6;s7;s7;s7;/rC:.6272,-1.2739,-.8401;.9212,-2.3165,-.7777;.9922,-.663,-1.6592;-.1931,-.7384,.0979;-.9152,-.2671,.9207;-1.983,.496,2.2327;-3.0814,1.285,3.5887;-4.1574,1.1321,3.4017;-2.8725,.8667,4.5874;-2.9269,2.3741,3.6662;/R:/0/N:1,7,4,6,5/CRV:1.3,3.2,5.2 COMMENT 1 2 3 4 5 6 7 8 9 10 12 1 1 12 14 63 12 1 1 1 12.0000000 1.0078250 1.0078250 12.0000000 14.0030740 62.9295992 12.0000000 1.0078250 1.0078250 1.0078250 0 1 1 0 2 3 0 1 1 1 3.6000000 1.0000000 1.0000000 3.6000000 4.5500000 17.6900000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /programmes/installation/Gaussian/G16_C01/g16/l101.exe) Structure from the checkpoint file: "CuN.chk" Berny optimization. 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. 0.00023 0.00065 0.00108 0.00749 0.00977 0.01214 0.02167 0.02925 0.04908 0.06191 0.07604 0.10239 0.10325 0.12657 0.13681 0.18784 0.23627 0.37136 0.52077 0.69376 0.69690 0.86780 0.94224 2.26031 Angle between quadratic step and forces= 74.92 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000014 0.002855 0.001023 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.727506e-08 Grimme-D3(BJ) -0.0112245784 PCM SMD-Coulomb. Total charges None Matrix inversion TetraHydroFuran 7.425700 1.974025 0.000000 1.085032 0.000000 1.085047 1.875130 0.000000 1.356350 2.121050 2.120904 0.000000 2.548167 3.233697 3.232781 1.191818 0.000000 4.403185 5.040516 5.034111 3.047064 1.855773 0.000000 6.317975 6.932343 6.923165 4.962064 3.770944 1.915173 0.000000 6.831884 7.426458 7.440035 5.489010 4.315692 2.549351 1.102704 0.000000 6.803608 7.301360 7.503144 5.469132 4.308342 2.544314 1.102790 1.768385 0.000000 6.800532 7.520516 7.276279 5.467546 4.308251 2.544281 1.102716 1.768215 1.767418 0.000000 101.8573225 1.1844753 1.1796824 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 144 144 144 144 144 MxSgAt= 10 MxSgA2= 10. 1 Closed 1 1 1 -369.527726897540 -369.527726898 1 3.001937768015e+02 -1.295392496986e+03 4.247354826533e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 104857600 LenX= 58813363 LenY= 58791897 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using compressed storage, NAtomX= 10. Will process 11 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 7.4257, EpsInf= 1.9740) 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. 3142 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=61509431. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 104857600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 30 vectors produced by pass 0 Test12= 8.56D-15 3.03D-09 XBig12= 9.11D+01 3.47D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 8.56D-15 3.03D-09 XBig12= 1.52D+01 9.23D-01. 30 vectors produced by pass 2 Test12= 8.56D-15 3.03D-09 XBig12= 3.81D-01 1.27D-01. 30 vectors produced by pass 3 Test12= 8.56D-15 3.03D-09 XBig12= 2.71D-03 8.83D-03. 30 vectors produced by pass 4 Test12= 8.56D-15 3.03D-09 XBig12= 1.59D-05 8.63D-04. 30 vectors produced by pass 5 Test12= 8.56D-15 3.03D-09 XBig12= 4.66D-08 3.99D-05. 11 vectors produced by pass 6 Test12= 8.56D-15 3.03D-09 XBig12= 8.37D-11 1.69D-06. 3 vectors produced by pass 7 Test12= 8.56D-15 3.03D-09 XBig12= 1.41D-13 7.02D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 194 with 33 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.858 -20.692 96.402 -35.303 27.972 129.696 114.649 -21.301 91.821 -36.654 27.130 124.028 (Enter /programmes/installation/Gaussian/G16_C01/g16/l716.exe) PT1417.800S Thu Jan 9 12:30:26 2025 -2.75197 -2.74350 -2.74184 -0.86423 -0.68553 -0.61980 -0.46065 -0.40645 -0.40254 -0.34073 -0.34007 -0.33234 -0.29859 -0.23728 -0.21566 -0.20802 -0.20799 -0.20463 -0.17522 -0.15167 0.01430 0.02876 0.03344 0.04413 0.05689 0.06246 0.06494 0.07531 0.07547 0.08547 0.10177 0.10651 0.11692 0.12853 0.14513 0.14582 0.15935 0.17144 0.17328 0.18219 0.19529 0.20045 0.20738 0.21071 0.21372 0.23488 0.24741 0.24936 0.24960 0.26643 0.29479 0.29932 0.32769 0.33880 0.34049 0.37629 0.39175 0.43227 0.44915 0.45325 0.47104 0.54679 0.61981 0.66243 0.73394 0.78532 0.80765 0.81481 0.83502 0.83986 0.93646 0.94864 0.99059 0.99655 0.99718 1.03761 1.07037 1.08016 1.15598 1.16182 1.17372 1.27945 1.28967 1.30337 1.32592 1.36999 1.44089 1.44554 1.47075 1.52639 1.55424 1.59784 1.61084 1.65669 1.71372 1.71846 1.86733 1.93960 1.97463 2.01095 2.02410 2.09420 2.11828 2.19189 2.19308 2.30165 2.33361 2.37644 2.40125 2.41337 2.42308 2.62458 2.75320 2.76197 2.76675 2.85444 2.87328 2.87802 2.91283 2.93300 3.01446 3.15880 3.28081 3.40274 3.48189 3.49895 3.49918 3.61355 3.73982 57.49772 57.50049 57.69742 78.68607 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 C H H C N Cu C H H H -1.235571 0.167428 0.167252 0.206779 0.040120 0.069247 -0.790682 0.125329 0.125008 0.125090 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 5 6 7 C C N Cu C -0.900891 0.206779 0.040120 0.069247 -0.415255 -1.00000 2.46289449e+00 -5.87037667e-02 -2.69764279e+00 1.20857794e+02 -2.06918602e+01 9.64019153e+01 -3.53025799e+01 2.79720345e+01 1.29696381e+02 -10.9044 -0.0006 0.0002 0.0007 10.0132 56.1542 63.8235 73.6108 83.7917 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 53.6187 71.0498 79.1487 157.7939 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