%nproc=8 %Mem=24000MB #p SCRF(SMD,Solvent=acetone) B3LYP/genecp EmpiricalDispersion=GD3 nosymm scf(maxcyc=400,XQC) Title Card Required 0 1 C 0.88390900 -4.92192700 0.88773100 C 1.36546500 -7.12886200 0.68138300 C 2.54268300 -6.45397200 0.62421600 H 1.13915900 -8.18208400 0.62192900 H 3.56051000 -6.79141400 0.49972800 N 2.22559300 -5.10801900 0.75216700 N 0.36012100 -6.17722100 0.84481000 C 3.15475700 -4.01117500 0.63117500 C 3.72254100 -3.46584200 1.79739200 C 3.42217900 -3.51521600 -0.66161400 C 4.61326200 -2.39447700 1.63824500 C 4.31541500 -2.44025700 -0.76540900 C 4.91001400 -1.88976000 0.37170400 H 5.06846300 -1.94458600 2.51623000 H 4.53906000 -2.02123000 -1.74232300 H 5.59975100 -1.05523300 0.27026900 C -1.04040500 -6.52261500 0.86162800 C -1.57039400 -7.10306700 2.03133700 C -1.80838200 -6.29421800 -0.29635200 C -2.91411800 -7.49969700 2.00463200 C -3.15188000 -6.69651100 -0.26475700 C -3.69715900 -7.30236500 0.86642800 H -3.35460400 -7.95608700 2.88641900 H -3.77856000 -6.52608900 -1.13531200 H -4.74058300 -7.60732700 0.86718600 C 2.71865200 -4.06377200 -1.89776900 H 2.21469800 -4.99508800 -1.62426100 C 3.35685600 -3.96069800 3.18979100 C -0.73605100 -7.28271100 3.29457200 C -1.25263700 -5.60705400 -1.53875300 Ni 0.23939700 -3.17243200 1.00985600 C -1.10748600 -1.34231500 3.63627000 C -0.69366100 -1.54075900 4.96889700 C -0.80770600 -0.09315900 3.06650100 C -0.03671700 -0.55847700 5.70686900 H -0.90543500 -2.50151100 5.43376900 C -0.16296200 0.91211500 3.80618700 C 0.22453300 0.68714200 5.12434600 H 0.26058500 -0.75948100 6.73309600 H 0.72647300 1.47040200 5.68609300 H 0.03413600 1.86673400 3.32569500 N -1.15853600 0.26267600 1.72391500 H -1.70638400 1.12096700 1.61147300 C -0.67316500 -0.30485700 0.62194200 C -1.04170600 0.28619300 -0.70813500 H -1.61294100 1.21317800 -0.61566600 H -0.12455300 0.47038200 -1.27765600 H -1.63350400 -0.45231600 -1.26190200 O 0.07986700 -1.31527500 0.66810600 I -3.20422300 3.36420300 1.58220500 H 0.19824400 -6.72748700 3.16513000 H -0.17998600 -5.44479600 -1.39925000 H 2.66823600 -4.80468600 3.08457900 C -1.82453300 -2.51008500 2.96601000 H -2.38177900 -2.98515500 3.79221100 C -0.84207800 -3.61079300 2.52423600 H -1.40002700 -4.51100600 2.26794600 H -0.14112000 -3.85735300 3.32972000 C -2.89566200 -2.17923800 1.90298700 H -3.41815400 -1.25479000 2.18051300 H -2.42816000 -1.99983900 0.92957000 C -3.92573100 -3.30372800 1.73152300 H -3.41686100 -4.24700700 1.49408400 H -4.45226400 -3.46388200 2.68462300 C -4.94622000 -3.00310600 0.62653600 H -4.41382300 -2.88994600 -0.32980300 H -5.43089900 -2.03539700 0.82713100 C -6.01892800 -4.08924800 0.48293100 H -5.52923700 -5.06153300 0.32994200 H -6.58016100 -4.17198900 1.42668500 C -6.99965400 -3.83327400 -0.66843400 H -6.43778300 -3.76845400 -1.61233200 H -7.47970500 -2.85361400 -0.52674900 C -8.07643200 -4.91721000 -0.78917500 H -8.76039900 -4.71380500 -1.62340000 H -7.62538900 -5.90449900 -0.95938700 H -8.67735200 -4.98124000 0.12820100 C 2.61865300 -2.85639800 3.97047200 H 2.25865200 -3.24360800 4.93150600 H 3.28117700 -2.00602700 4.17415200 H 1.75681700 -2.48728400 3.40539500 C 4.58805000 -4.46375500 3.96408100 H 5.30900000 -3.65589200 4.14045300 H 4.28285600 -4.85869900 4.94136100 H 5.10235700 -5.26495000 3.41865900 C 3.69672000 -4.39460100 -3.03798900 H 4.18922700 -3.49507600 -3.42604300 H 4.47506300 -5.09231400 -2.70531400 H 3.15444900 -4.86100300 -3.86986300 C 1.63107900 -3.07999500 -2.37115400 H 2.07118100 -2.11582200 -2.65519900 H 1.10127100 -3.48573000 -3.24141300 H 0.89357400 -2.89154600 -1.58208800 C -1.41829900 -6.47157800 -2.80119100 H -2.47490600 -6.63280900 -3.04700300 H -0.94734200 -5.97493100 -3.65883300 H -0.94533800 -7.45333200 -2.67458000 C -1.90957900 -4.22529000 -1.72241500 H -1.47941800 -3.70945400 -2.58918900 H -2.99007000 -4.32089000 -1.88458100 H -1.75158100 -3.59567500 -0.83891900 C -0.37477100 -8.76464600 3.51052100 H 0.25847700 -8.87827100 4.39956000 H -1.27954100 -9.36818100 3.65786300 H 0.16846600 -9.17242800 2.64964400 C -1.43590900 -6.70258000 4.53760500 H -1.71684000 -5.65467600 4.38416400 H -2.34181800 -7.26448700 4.79458700 H -0.76000000 -6.75106400 5.40055200 Ni 0 S 1 1.00 7.6200000 1.0000000 S 1 1.00 2.2940000 1.0000000 S 1 1.00 0.8760000 1.0000000 S 1 1.00 0.1153000 1.0000000 S 1 1.00 0.0396000 1.0000000 P 1 1.00 23.6600000 1.0000000 P 1 1.00 2.8930000 1.0000000 P 1 1.00 0.9435000 1.0000000 P 1 1.00 0.0840000 1.0000000 P 1 1.00 0.0240000 1.0000000 D 3 1.00 42.7200000 0.0372699 11.7600000 0.1956103 3.8170000 0.4561273 D 1 1.00 1.1690000 1.0000000 D 1 1.00 0.2836000 1.0000000 F 1 1.00 3.1300000 1.0000000 **** -C -H -N -O 6-311++G** **** I 0 S 2 1.00 0.7242000 -2.9731048 0.4653000 3.4827643 S 1 1.00 0.1336000 1.0000000 P 2 1.00 1.2900000 -0.2092377 0.3180000 1.1035347 P 1 1.00 0.1053000 1.0000000 P 1 1.00 0.0308000 1.0000000 D 1 1.00 0.2940000 1.0000000 **** NI 0 NI-ECP 2 10 d-ul potential 3 1 469.9324331 -10.0000000 2 85.4236411 -69.4084805 2 21.2674984 -12.0951020 s-ul potential 4 0 162.1686097 3.0000000 1 176.5333232 22.0253618 2 68.9562010 443.0181088 2 13.5792838 145.5696411 p-ul potential 4 0 69.0181506 5.0000000 1 275.5955596 4.9882824 2 47.1315453 256.6945853 2 12.9874075 78.4754450 I 0 I-ECP 3 46 f-ul potential 5 0 1.0715702 -0.0747621 1 44.1936028 -30.0811224 2 12.9367609 -75.3722721 2 3.1956412 -22.0563758 2 0.8589806 -1.6979585 s-ul potential 5 0 127.9202670 2.9380036 1 78.6211465 41.2471267 2 36.5146237 287.8680095 2 9.9065681 114.3758506 2 1.9420086 37.6547714 p-ul potential 5 0 13.0035304 2.2222630 1 76.0331404 39.4090831 2 24.1961684 177.4075002 2 6.4053433 77.9889462 2 1.5851786 25.7547641 d-ul potential 5 0 40.4278108 7.0524360 1 28.9084375 33.3041635 2 15.6268936 186.9453875 2 4.1442856 71.9688361 2 0.9377235 9.3630657