Gaussian 16 GINC-O0126 OSASU81 Checking optimization ES64L-G16RevA.03 11-Jun-2024 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 8 8 18 18 173 (5D, 7F) def2TZVP 18 18 C1[X(C3H3N2)] C1[X(C3H3N2)] RM06L def2TZVP FOpt #p opt=cartesian freq m06l/Def2TZVP SCRF=(Solvent=Ethanol,SMD) 64.0455 -1 1 AuxInfo=1/0/N:3,4,1,2,6/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.2,5.2/rA:8nC3N2C3C3HN2HH/rB:s1;s2;s3;s3;s1s4;s4;s1;/rC:-2.2632,3.42,.3186;-1.2257,2.5997,.0527;-1.8427,1.4962,-.4773;-3.2175,1.7097,-.5028;-1.2772,.6298,-.8036;-3.4897,2.9513,.0108;-4.0066,1.0536,-.8542;-2.1185,4.4035,.7563; g16 /usr/local/gaussian/g16a03/g16/l1.exe "/tmp/slurmtmp.31205016/Gau-3566.inp" -scrdir="/tmp/slurmtmp.31205016/" nprocshared=28 mem=110gb chk=run.chk #p opt=cartesian freq m06l/Def2TZVP SCRF=(Solvent=Ethanol,SMD) 1/10=7,18=10,26=3,38=1/1,3 2/12=2,17=6,18=5,29=2,40=1/2 3/5=44,7=101,11=2,25=1,30=1,70=32201,71=1,72=4,74=-53/1,2,3 4//1 5/5=2,38=5,53=4/2 6/7=2,8=2,9=2,10=2,28=1/1 7/7=1,29=1/1,2,3,16 1/10=7,18=10,26=3/3(2) 2/29=1/2 99/12=1/99 2/29=1/2 3/5=44,7=101,11=2,25=1,30=1,70=32205,71=1,72=4,74=-53/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=4/2 7/7=1/1,2,3,16 1/18=10,26=3/3(-5) 2/29=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1,12=1/99 Checking optimization 1 2 3 4 5 6 7 8 12 14 12 12 1 14 1 1 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 14.0030740 1.0078250 1.0078250 0 2 0 0 1 2 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/g16a03/g16/l101.exe) Berny optimization. 0.10000e-02 0.10000e-05 F 198 A 173 A 279 198 153.2991262437 8 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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 Berny optimization. local minimum Step number 3 out of a maximum of 34 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02289 0.02928 0.07319 0.07910 0.09731 0.14967 0.15642 0.18369 0.19039 0.28775 0.30363 0.51562 0.70415 1.03447 1.19398 1.35588 1.36372 1.58399 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000255 0.000127 0.000283 0.000150 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.676311e-07 Optimization completed. -- Stationary point found. 1 PCM SMD-Coulomb. Total charges None On-the-fly selection Ethanol 24.852000 1.852593 0.000000 1.349045 0.000000 2.124002 1.370884 0.000000 2.123811 2.251228 1.391581 0.000000 3.164924 2.148619 1.084810 2.240847 0.000000 1.348526 2.291420 2.251241 1.370912 3.308670 0.000000 3.164586 3.308509 2.240671 1.084690 2.762555 2.148631 0.000000 1.086148 2.132011 3.170184 3.170115 4.169114 2.131811 4.168946 0.000000 C3H3N2(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 64.0455 AuxInfo=1/0/N:3,4,1,2,6/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.2,5.2/rA:8nC3N2C3C3HN2HH/rB:s1;s2;s3;s3;s1s4;s4;s1;/rC:1.1044,-.0012,0;.3911,-1.1463,0;-.9033,-.6946,0;-.9014,.697,0;-1.7449,-1.3791,0;.3942,1.1451,0;-1.7412,1.3835,0;2.1905,-.0028,0; 10.2243335 9.6765813 4.9714596 -14.11501 -14.11500 -10.03654 -10.01775 -10.01732 -0.89967 -0.75793 -0.64062 -0.49372 -0.48613 -0.41968 -0.34138 -0.33412 -0.31369 -0.23271 -0.20362 -0.19659 -0.16373 0.05633 0.06135 0.10666 0.12570 0.12902 0.13576 0.17756 0.19912 0.23571 0.24338 0.26938 0.28732 0.28823 0.29154 0.31710 0.36027 0.37273 0.39514 0.40383 0.40656 0.45676 0.46577 0.48300 0.48383 0.49922 0.50481 0.53194 0.54792 0.58303 0.60915 0.62081 0.67533 0.70807 0.75272 0.78592 0.81687 0.89342 0.95010 0.97502 1.02040 1.04787 1.09755 1.11262 1.17185 1.18066 1.23155 1.27222 1.32987 1.39900 1.41166 1.43099 1.43250 1.48564 1.51832 1.54867 1.55606 1.58783 1.59602 1.67218 1.68351 1.70579 1.73768 1.79712 1.85429 1.90858 1.95995 1.97571 1.99625 2.05852 2.11746 2.13311 2.14059 2.28235 2.29329 2.29615 2.35026 2.35765 2.39722 2.42365 2.52832 2.53328 2.60396 2.67029 2.76125 2.79293 2.82164 2.86358 2.86777 2.92248 2.93272 2.97021 2.97136 2.99246 3.05000 3.05661 3.07520 3.14112 3.15648 3.18190 3.21864 3.24424 3.31543 3.37191 3.38713 3.46995 3.49084 3.51608 3.52753 3.55172 3.58147 3.58676 3.66490 3.71497 3.72883 3.87444 3.91340 3.94260 4.04820 4.12027 4.19016 4.25470 4.33814 4.38620 4.47486 4.59493 4.66030 4.66163 4.78815 4.83979 4.86727 4.90477 4.97336 5.08734 5.18869 5.21815 5.23277 5.28051 5.31254 5.32123 5.34659 5.38231 5.38657 5.47420 5.55759 5.59115 5.60109 5.69205 5.92698 6.01210 6.20183 22.50992 22.87584 22.89880 32.30864 32.36086 1-A. -1.6545 0.0034 0.0000 1.6545 -31.1285 -42.5317 -33.9179 -0.0130 -0.0000 -0.0000 4.7309 -6.6723 1.9415 -0.0130 -0.0000 -0.0000 1.4273 0.0438 0.0001 -9.6223 -0.0274 0.0002 0.9573 0.0000 0.0001 0.0000 -176.8264 -221.8942 -39.5458 -0.0190 0.0001 -0.0436 -0.0000 -0.0000 -0.0000 -62.9455 -42.3955 -40.9952 -0.0000 -0.0001 0.0012 0 0 0 0 0 0 0 0 64.0455 AuxInfo=1/0/N:3,4,1,2,6/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.2,5.2/rA:8nC3N2C3C3HN2HH/rB:s1;s2;s3;s3;s1s4;s4;s1;/rC:-2.2636,3.4165,.317;-1.2319,2.5995,.0521;-1.8484,1.4994,-.4765;-3.2111,1.7109,-.5018;-1.2848,.6346,-.8022;-3.484,2.9491,.0103;-3.9981,1.0558,-.8525;-2.1192,4.3983,.754; 0.000000 1.342434 0.000000 2.115953 1.367323 0.000000 2.115925 2.239052 1.379207 0.000000 3.154335 2.143223 1.082448 2.226943 0.000000 1.342341 2.279409 2.239066 1.367350 3.294425 0.000000 3.154285 3.294402 2.226941 1.082439 2.746204 2.143238 0.000000 1.084287 2.125048 3.160837 3.160845 4.157354 2.125039 4.157353 0.000000 C3H3N2(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 64.0455 AuxInfo=1/0/N:3,4,1,2,6/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.2,5.2/rA:8nC3N2C3C3HN2HH/rB:s1;s2;s3;s3;s1s4;s4;s1;/rC:1.1009,-.0002,0;.3913,-1.1398,0;-.8997,-.6894,0;-.8994,.6898,0;-1.7392,-1.3727,0;.3918,1.1396,0;-1.7386,1.3735,0;2.1851,-.0005,0; 10.2844462 9.7957754 5.0170823 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= 197 197 197 197 197 MxSgAt= 8 MxSgA2= 8. 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 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= 197 197 197 197 197 MxSgAt= 8 MxSgA2= 8. 1 -6.50941984e-01 1.34892315e-03 1.66701984e-05 1 2 3 4 5 6 7 8 6 7 6 6 1 7 1 1 -0.000367070 -0.004565498 -0.002005630 -0.007001621 0.000592698 -0.000343363 -0.008078584 0.003607866 0.000868639 0.008796488 0.000984417 0.001179318 -0.000941133 0.001356535 0.000505470 0.006573350 -0.001670294 -0.000158421 0.001218067 0.000974919 0.000525686 -0.000199497 -0.001280643 -0.000571699 0.008796488 0.003458012 (Enter /usr/local/gaussian/g16a03/g16/l716.exe) Closed 1 1 1 -225.792048679462 -225.792049157556 -0.000000478094 -225.792049145297 0.000000012259 -225.792049186745 -0.000000041448 -225.792049189264 -0.000000002519 -225.792049189641 -0.000000000376 -225.792049189656 -0.000000000015 -225.792049189657 -0.000000000001 -225.792049190 8 2.248814498027e+02 -8.428792666753e+02 2.382291197855e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14650590470 LenY= 14650550825 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 /usr/local/gaussian/g16a03/g16/l716.exe) PT614.300S 2024-06-11T08:04:36.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 C N C C H N H H 0.321634 -0.742246 -0.030225 -0.030395 0.074895 -0.742186 0.074862 0.073661 -1.00000 -14.11302 -14.11301 -10.03480 -10.01531 -10.01482 -0.90317 -0.75851 -0.64261 -0.49400 -0.48694 -0.42103 -0.34331 -0.33376 -0.31401 -0.23245 -0.20312 -0.19555 -0.16457 0.05870 0.06418 0.10696 0.12667 0.12933 0.13604 0.17834 0.19988 0.23529 0.24423 0.27002 0.28731 0.29100 0.29352 0.31787 0.35990 0.37382 0.39723 0.40587 0.40695 0.45734 0.46698 0.48452 0.48546 0.50307 0.50900 0.53761 0.55084 0.58429 0.61237 0.62077 0.67783 0.71017 0.75652 0.78869 0.81891 0.89539 0.95162 0.97859 1.02209 1.04977 1.09811 1.11606 1.17427 1.18407 1.23762 1.27592 1.33233 1.39996 1.41280 1.43483 1.43488 1.48537 1.51835 1.54958 1.55500 1.58542 1.59670 1.67369 1.68322 1.71085 1.73964 1.79977 1.85806 1.90581 1.96435 1.97733 1.99867 2.06377 2.11971 2.13687 2.14563 2.28141 2.29702 2.29896 2.35426 2.36229 2.40053 2.43014 2.53023 2.53514 2.60739 2.67670 2.76225 2.80209 2.81513 2.87529 2.87590 2.92609 2.93610 2.97677 2.97975 2.99012 3.04938 3.05928 3.07863 3.14398 3.15172 3.18226 3.21845 3.25093 3.32070 3.37557 3.39185 3.47263 3.49969 3.52112 3.53487 3.56239 3.58957 3.59679 3.67704 3.72604 3.73959 3.87931 3.91761 3.95086 4.05284 4.12195 4.19929 4.27693 4.35673 4.40473 4.48527 4.60669 4.66778 4.67397 4.79371 4.85517 4.86829 4.91581 4.98373 5.10088 5.20312 5.21633 5.23882 5.28317 5.31807 5.32817 5.36040 5.38203 5.39798 5.48692 5.56554 5.59671 5.61391 5.70306 5.94138 6.02464 6.22364 22.52549 22.92304 22.93174 32.31864 32.36998 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 C N C C H N H H 0.331877 -0.748366 -0.025088 -0.025150 0.071895 -0.748346 0.071893 0.071285 -1.00000 -6.52719452e-01 2.00205404e-04 1.33836969e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6590 0.0005 0.0000 1.6590 -31.1266 -42.5070 -33.8229 -0.0022 0.0000 0.0000 4.6922 -6.6881 1.9959 -0.0022 0.0000 0.0000 1.3695 0.0070 0.0000 -9.5406 -0.0047 0.0001 0.9261 -0.0001 0.0001 0.0000 -176.1317 -219.9922 -39.3131 -0.0033 0.0000 -0.0072 0.0000 0.0000 0.0000 -62.5937 -42.0957 -40.6248 0.0000 0.0000 0.0003 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -225.7920492 4.572E-9 1.267E-4 -4.7829616,2.9756651,1.8072965,1.2196945,-0.009576,0.7496614 C01[X(C3H3N2)] -0.0869231 -0.5910191 -0.2630277 0.000028105 -0.000205151 -0.000088539 0.000087682 0.000254820 0.000119691 -0.000252387 -0.000143385 -0.000083910 0.000195039 -0.000202973 -0.000072020 0.000021776 0.000014436 0.000007903 -0.000057938 0.000236953 0.000099921 -0.000021693 0.000017253 0.000005390 -0.000000584 0.000028047 0.000011564 64.0455 AuxInfo=1/0/N:3,4,1,2,6/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.2,5.2/rA:8nC3N2C3C3HN2HH/rB:s1;s2;s3;s3;s1s4;s4;s1;/rC:-2.2636,3.4165,.317;-1.2319,2.5995,.0521;-1.8484,1.4994,-.4765;-3.2111,1.7109,-.5018;-1.2848,.6346,-.8022;-3.484,2.9491,.0103;-3.9981,1.0558,-.8525;-2.1192,4.3983,.754; Gaussian 16 GINC-O0126 OSASU81 Checking optimization ES64L-G16RevA.03 18 C1[X(C3H3N2)] RM06L def2TZVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06L/def2TZVP Freq 0 0 0 0 0 0 0 0 64.0455 AuxInfo=1/0/N:3,4,1,2,6/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.2,5.2/rA:8nC3N2C3C3HN2HH/rB:s1;s2;s3;s3;s1s4;s4;s1;/rC:-2.2636,3.4165,.317;-1.2319,2.5995,.0521;-1.8484,1.4994,-.4765;-3.2111,1.7109,-.5018;-1.2848,.6346,-.8022;-3.484,2.9491,.0103;-3.9981,1.0558,-.8525;-2.1192,4.3983,.754; Checking optimization 1 2 3 4 5 6 7 8 12 14 12 12 1 14 1 1 12.0000000 14.0030740 12.0000000 12.0000000 1.0078250 14.0030740 1.0078250 1.0078250 0 2 0 0 1 2 1 1 3.6000000 4.5500000 3.6000000 3.6000000 1.0000000 4.5500000 1.0000000 1.0000000 (Enter /usr/local/gaussian/g16a03/g16/l101.exe) Structure from the checkpoint file: "run.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. 0.03039 0.03689 0.05072 0.06517 0.06709 0.13239 0.20595 0.20829 0.23243 0.26535 0.33305 0.57070 0.68532 0.80613 0.90244 0.99706 1.08589 1.23114 Angle between quadratic step and forces= 30.47 degrees. Linear search not attempted -- first point. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000255 0.000127 0.000302 0.000183 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.392828e-07 Optimization completed. -- Stationary point found. 1 def2TZVP (5D, 7F) 0.10000e-02 0.10000e-05 F 198 A 173 A 173 279 198 18 18 153.9770219227 8 8 8 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None Matrix inversion Ethanol 24.852000 1.852593 0.000000 1.342434 0.000000 2.115953 1.367323 0.000000 2.115925 2.239052 1.379207 0.000000 3.154335 2.143223 1.082448 2.226943 0.000000 1.342341 2.279409 2.239066 1.367350 3.294425 0.000000 3.154285 3.294402 2.226941 1.082439 2.746204 2.143238 0.000000 1.084287 2.125048 3.160837 3.160845 4.157354 2.125039 4.157353 0.000000 C3H3N2(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 64.0455 AuxInfo=1/0/N:3,4,1,2,6/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.2,5.2/rA:8nC3N2C3C3HN2HH/rB:s1;s2;s3;s3;s1s4;s4;s1;/rC:1.1009,-.0002,0;.3913,-1.1398,0;-.8997,-.6894,0;-.8994,.6898,0;-1.7392,-1.3727,0;.3918,1.1396,0;-1.7386,1.3735,0;2.1851,-.0005,0; 10.2844462 9.7957754 5.0170823 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 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= 197 197 197 197 197 MxSgAt= 8 MxSgA2= 8. 1 Closed 1 1 1 -225.792049189657 -225.792049190 1 2.248814497041e+02 -8.428792708422e+02 2.382291240510e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14650590470 LenY= 14650550825 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= 8. Will process 9 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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. 2364 words used for storage of precomputed grid. Keep J ints in memory in canonical form, NReq=141902353. 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= 15051 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 14763950080 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.03D-14 3.70D-09 XBig12= 7.78D+01 5.75D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.03D-14 3.70D-09 XBig12= 3.52D+01 2.01D+00. 24 vectors produced by pass 2 Test12= 1.03D-14 3.70D-09 XBig12= 7.90D-01 2.90D-01. 24 vectors produced by pass 3 Test12= 1.03D-14 3.70D-09 XBig12= 8.06D-03 2.27D-02. 24 vectors produced by pass 4 Test12= 1.03D-14 3.70D-09 XBig12= 4.01D-05 1.57D-03. 24 vectors produced by pass 5 Test12= 1.03D-14 3.70D-09 XBig12= 2.74D-07 1.11D-04. 15 vectors produced by pass 6 Test12= 1.03D-14 3.70D-09 XBig12= 5.54D-10 4.16D-06. 4 vectors produced by pass 7 Test12= 1.03D-14 3.70D-09 XBig12= 1.31D-12 1.39D-07. 1 vectors produced by pass 8 Test12= 1.03D-14 3.70D-09 XBig12= 2.47D-15 8.25D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 164 with 27 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 71.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 84.847 -0.002 79.856 0.000 0.000 49.879 103.438 -0.001 103.676 0.000 0.000 52.696 (Enter /usr/local/gaussian/g16a03/g16/l716.exe) PT1074.400S 2024-06-11T08:05:21.000 -14.11302 -14.11301 -10.03480 -10.01531 -10.01482 -0.90317 -0.75851 -0.64261 -0.49400 -0.48694 -0.42103 -0.34331 -0.33376 -0.31401 -0.23245 -0.20312 -0.19555 -0.16457 0.05870 0.06418 0.10696 0.12667 0.12933 0.13604 0.17834 0.19988 0.23529 0.24423 0.27002 0.28731 0.29100 0.29352 0.31787 0.35990 0.37382 0.39723 0.40587 0.40695 0.45734 0.46698 0.48452 0.48546 0.50307 0.50900 0.53761 0.55084 0.58429 0.61237 0.62077 0.67783 0.71017 0.75652 0.78869 0.81891 0.89539 0.95162 0.97859 1.02209 1.04977 1.09811 1.11606 1.17427 1.18407 1.23762 1.27592 1.33233 1.39996 1.41280 1.43483 1.43488 1.48537 1.51835 1.54958 1.55500 1.58542 1.59670 1.67369 1.68322 1.71085 1.73964 1.79977 1.85806 1.90581 1.96435 1.97733 1.99867 2.06377 2.11971 2.13687 2.14563 2.28141 2.29702 2.29896 2.35426 2.36229 2.40053 2.43014 2.53023 2.53514 2.60739 2.67670 2.76225 2.80209 2.81513 2.87529 2.87590 2.92609 2.93610 2.97677 2.97975 2.99012 3.04938 3.05928 3.07863 3.14398 3.15172 3.18226 3.21845 3.25093 3.32070 3.37557 3.39185 3.47263 3.49969 3.52112 3.53487 3.56239 3.58957 3.59679 3.67704 3.72604 3.73959 3.87931 3.91761 3.95086 4.05284 4.12195 4.19929 4.27693 4.35673 4.40473 4.48527 4.60669 4.66778 4.67397 4.79371 4.85517 4.86829 4.91581 4.98373 5.10088 5.20312 5.21633 5.23882 5.28317 5.31807 5.32817 5.36040 5.38203 5.39798 5.48692 5.56554 5.59671 5.61391 5.70306 5.94138 6.02464 6.22364 22.52549 22.92304 22.93174 32.31864 32.36998 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 C N C C H N H H 0.331876 -0.748366 -0.025087 -0.025150 0.071895 -0.748346 0.071893 0.071285 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 6 C N C C N 0.403161 -0.748366 0.046808 0.046743 -0.748346 -1.00000 -6.52720977e-01 2.00176162e-04 1.33958626e-05 8.48465520e+01 -1.81146772e-03 7.98560024e+01 3.06911395e-07 3.66908490e-06 4.98794000e+01 -49.9374 -35.8290 -0.0006 0.0004 0.0008 32.1168 667.8534 705.8497 761.0114 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 667.7899 705.8474 761.0086 819.4365 819.5457 920.4401 927.9535 1100.4374 1105.2680 1186.7993 1246.7958 1264.5179 1323.0570 1478.0407 1484.3253 3173.1294 3184.7222 3209.8080 3.9322 3.3959 1.2146 1.3319 1.4279 7.0357 5.1052 1.4141 1.6685 7.6758 1.6101 8.5428 2.6479 3.6075 2.6516 1.0909 1.0857 1.1038 1.0332 0.9968 0.4144 0.5269 0.5651 3.5120 2.5901 1.0090 1.2009 6.3699 1.4747 8.0483 2.7309 4.6433 3.4420 6.4717 6.4876 6.7002 0.0000 32.1059 92.7249 0.0045 44.8833 35.0667 6.9141 6.4007 86.4829 6.8774 6.2150 10.6492 1.1809 3.0131 90.7005 68.8859 23.1358 51.6204 -0.00 0.00 0.00 0.00 -0.00 0.20 -0.00 0.00 -0.29 0.00 -0.00 0.29 -0.00 -0.00 -0.61 -0.00 -0.00 -0.20 0.00 -0.00 0.61 -0.00 0.00 0.00 0.00 -0.00 -0.25 -0.00 -0.00 0.24 -0.00 -0.00 -0.10 -0.00 0.00 -0.10 -0.00 0.00 -0.15 -0.00 0.00 0.24 -0.00 -0.00 -0.15 0.00 -0.00 -0.87 -0.00 -0.00 0.05 0.00 0.00 0.01 -0.00 0.00 -0.09 -0.00 -0.00 -0.09 0.00 -0.00 0.69 0.00 -0.00 0.01 0.00 0.00 0.70 0.00 -0.00 -0.13 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.12 -0.00 -0.00 -0.12 -0.00 0.00 -0.70 0.00 0.00 0.00 0.00 0.00 0.70 -0.00 0.00 0.01 0.00 -0.00 -0.18 0.00 -0.00 0.04 -0.00 0.00 -0.02 0.00 -0.00 -0.01 0.00 0.00 0.15 0.00 0.00 0.04 0.00 -0.00 0.13 -0.00 0.00 0.96 0.00 -0.12 -0.00 0.18 -0.24 -0.00 0.27 0.30 -0.00 -0.27 0.30 -0.00 0.24 0.32 -0.00 -0.18 -0.24 0.00 -0.24 0.33 0.00 0.00 0.39 0.00 0.28 0.00 -0.00 -0.03 0.33 0.00 -0.13 -0.01 0.00 -0.13 0.00 -0.00 0.25 -0.48 -0.00 -0.03 -0.33 0.00 0.26 0.48 -0.00 0.28 -0.00 0.00 0.10 0.00 0.00 -0.02 0.04 -0.00 0.00 0.10 -0.00 0.00 -0.10 -0.00 -0.38 0.58 0.00 -0.02 -0.04 -0.00 -0.38 -0.58 0.00 0.10 0.00 0.00 0.00 0.09 0.00 0.07 -0.06 -0.00 -0.12 -0.02 -0.00 0.12 -0.02 0.00 -0.43 0.36 0.00 -0.07 -0.06 0.00 0.43 0.36 -0.00 0.00 0.56 -0.00 -0.27 -0.00 -0.00 -0.23 0.21 0.00 0.38 0.06 -0.00 0.38 -0.06 -0.00 0.39 0.11 0.00 -0.23 -0.21 0.00 0.39 -0.11 0.00 -0.31 -0.00 0.00 0.00 0.09 0.00 -0.13 -0.05 -0.00 0.02 0.00 -0.00 -0.02 0.00 0.00 0.22 -0.24 -0.00 0.13 -0.05 0.00 -0.22 -0.24 0.00 0.00 0.86 -0.00 0.50 -0.00 0.00 -0.34 -0.22 -0.00 0.11 -0.11 -0.00 0.11 0.11 -0.00 0.15 -0.17 0.00 -0.34 0.22 -0.00 0.15 0.17 0.00 0.52 -0.01 0.00 -0.00 0.21 -0.00 -0.11 -0.04 -0.00 0.17 -0.08 -0.00 -0.17 -0.08 0.00 -0.30 0.50 0.00 0.11 -0.04 0.00 0.30 0.50 -0.00 -0.00 -0.42 0.00 0.02 0.00 0.00 -0.01 -0.08 -0.00 -0.04 0.33 0.00 -0.04 -0.33 0.00 0.54 -0.31 -0.00 -0.01 0.08 -0.00 0.54 0.30 -0.00 0.03 -0.00 -0.00 -0.00 0.28 -0.00 0.03 -0.13 -0.00 -0.11 0.07 0.00 0.11 0.07 -0.00 0.22 -0.35 -0.00 -0.02 -0.13 0.00 -0.22 -0.35 0.00 -0.00 -0.72 0.00 -0.09 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.01 -0.00 0.05 0.04 -0.00 -0.00 -0.00 0.00 0.05 -0.04 -0.00 0.99 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.05 -0.04 0.00 0.05 -0.04 -0.00 0.55 0.45 -0.00 0.00 -0.00 0.00 -0.55 0.44 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.05 -0.05 0.00 -0.05 0.05 0.00 0.54 0.45 -0.00 0.00 0.00 -0.00 0.54 -0.45 -0.00 -0.09 0.00 -0.00 6 7 6 6 1 7 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 6 7 6 6 1 7 1 1 12.00000 14.00307 12.00000 12.00000 1.00783 14.00307 1.00783 1.00783 67.02962 175.48259 184.23669 359.71927 6.2E-4 1.0 0.0 1.0 -6.2E-4 0.0 -0.0 -0.0 1.0 asymmetric 1 0.49358 0.47012 0.24078 10.28445 9.79578 5.01708 151799.7 960.80 1015.56 1094.92 1178.99 1179.14 1324.31 1335.12 1583.28 1590.23 1707.54 1793.86 1819.36 1903.58 2126.57 2135.61 4565.43 4582.10 4618.20 0.057817 0.061336 0.062280 0.031729 -225.734232 -225.730713 -225.729769 -225.760321 38.489 11.972 64.301 0.000 0.000 0.000 0.889 2.981 38.526 0.889 2.981 23.968 36.712 6.010 1.808 0.254600e-14 -14.594142 -33.604254 0.100002e+13 12.000011 27.631046 0.305754e-26 -26.514629 -61.052188 0.120095e+01 0.079524 0.183111 0.100000e+01 0.000000 0.000000 0.215702e+08 7.333854 16.886823 0.386040e+05 4.586633 10.561112 Checking optimization ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6591 0.0005 0.0000 1.6591 -31.1266 -42.5069 -33.8229 -0.0022 0.0000 0.0000 4.6922 -6.6881 1.9959 -0.0022 0.0000 0.0000 1.3695 0.0070 0.0000 -9.5406 -0.0047 0.0001 0.9261 -0.0001 0.0001 0.0000 -176.1317 -219.9922 -39.3131 -0.0033 0.0000 -0.0072 0.0000 0.0000 0.0000 -62.5937 -42.0957 -40.6248 0.0000 0.0000 0.0003 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -225.7920492 2.059E-9 1.267E-4 0.0578174 0.0613361 -4.7829606,2.9756646,1.807296,1.2196941,-0.0095761,0.7496613 C01 [X(C3H3N2)] -0.0869233 -0.5910205 -0.2630283 0.6438151 -0.079774 0.0360237 -0.0796328 0.1603129 0.139968 0.0360831 0.1399532 -0.1154865 -1.110429 -0.0268987 -0.0700895 -0.159459 -0.4218627 -0.0108802 -0.1274137 0.0004782 -0.4390161 0.2945469 0.0424461 0.0704458 0.1741054 -0.0097818 0.1461697 0.127385 0.1348854 -0.2440337 0.2069039 -0.1164539 -0.0057805 -0.2480545 0.0824356 0.149903 -0.0626907 0.1611832 -0.2490163 -0.0020289 0.1418921 0.0411617 0.1040473 -0.0932905 -0.1324955 0.0247939 -0.1292506 0.1799349 -0.9991954 0.2103468 0.0420425 0.3426927 -0.539127 -0.018573 0.0992728 -0.0299139 -0.4327079 -0.0760412 -0.141862 -0.087897 -0.1040092 -0.0151604 -0.1165535 -0.0715271 -0.1197976 0.1758076 0.0424285 -0.0296965 -0.0259065 -0.0296898 -0.1635262 -0.1575385 -0.0259033 -0.157538 0.124518 79.7602614|-0.3281445|79.253525|2.418758|12.675076|55.568168 0.000028108 -0.000205090 -0.000088513 0.000087737 0.000254712 0.000119649 -0.000252383 -0.000143361 -0.000083899 0.000195050 -0.000202951 -0.000072010 0.000021766 0.000014458 0.000007912 -0.000058017 0.000236878 0.000099882 -0.000021682 0.000017268 0.000005397 -0.000000579 0.000028086 0.000011582 64.0455 AuxInfo=1/0/N:3,4,1,2,6/E:(1,2)(4,5)/CRV:1.3,2.3,3.3,4.2,5.2/rA:8nC3N2C3C3HN2HH/rB:s1;s2;s3;s3;s1s4;s4;s1;/rC:-2.2636,3.4165,.317;-1.2319,2.5995,.0521;-1.8484,1.4994,-.4765;-3.2111,1.7109,-.5018;-1.2848,.6346,-.8022;-3.484,2.9491,.0103;-3.9981,1.0558,-.8525;-2.1192,4.3983,.754;