Orca 6.0.0 RELEASE 1 2 3 4 5 6 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 17s12p7d2f1g 11s6p2d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 6s5p4d2f1g 5s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O C O O C C C F F F F F F O H H Ni C N C H H H C N C H H H 1 1 2 1 1 2 2 2 3 3 3 3 3 3 1 4 4 5 2 6 2 4 4 4 2 6 2 4 4 4 376.7798191999999 AuxInfo=1/0/N:6,7,9,10,11,1,4;3,8,12,13,14,2,5;21,19,20;27,25,26;18;15/E:2*(3,4,5)(6,7);;;;/CRV:2*1.3,6.1,7-1;2*2.2,3.1;;/rA:30nO1O1C3OOC3CCFFFFFFO3HHNiC2N2CHHHC2N2CHHH/rB:;s2;;s3;s1s4;s6;s3;s7;s7;s7;s8;s8;s8;;s15;s15;s4s5s15;;s18s19;s19;s21;s21;s21;;s18s25;s25;s27;s27;s27;/rC:.5762,1.1804,8.2464;1.6349,2.6782,4.3854;2.8397,2.5792,4.6766;2.7462,1.8634,8.2887;3.4345,2.8315,5.7695;1.778,1.085,8.5505;2.2195,-.1501,9.3958;3.8195,2.0802,3.5693;3.2495,-.8117,8.8089;1.22,-1.0386,9.5782;2.6433,.2422,10.6281;4.4963,.9738,3.9735;3.187,1.7684,2.4183;4.7446,3.0337,3.2783;.6192,3.3811,6.7472;.8016,3.1006,5.8029;.4065,2.5385,7.2463;2.5289,3.6419,7.3737;2.9346,6.463,6.021;2.7835,5.4441,6.5432;3.1261,7.7406,5.3657;3.3649,8.5011,6.114;3.9472,7.6603,4.6482;2.2081,8.019,4.8409;1.7552,4.8343,10.1906;2.0587,4.4343,9.1506;1.3735,5.3332,11.4959;1.0409,4.4989,12.1193;2.2335,5.8199,11.9639;.5602,6.0554,11.3848;/R:/0/N:21,27,19,25,3,6,8,7,12,13,14,9,10,11,20,26,18,2,1,15,5,4/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12,13,14)(15,16)(18,19)(21,22)/CRV:3.2,4.2,5.3,6.3,15.2,16.2,17.5,18.1,19.1,20.3 Method DFT(GTOs) Exchange TPSS Correlation TPSS LDAOpt PW91-LDA PostSCFGGA off NL short-range parameter 5.000000 RI-approximation to the Coulomb term is turned on functions 1206 IntName Ni_2TFA_1H2O_2ACN_Iso3 HFTyp UHF Charge 0 Mult 3 NEL 192 Dim 827 ENuc 2501.3946884440 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 50 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Quad. conv. algorithm NR David. guess on Maximum white noise 0.010 Pseudo random numbers off Inactive MOs canonical Orbital update algorithm Taylor Preconditioner Diag Full preconditioner red. dimension 250 CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 SOSCFHessUp L-BFGS CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Method DFT(GTOs) Exchange TPSS Correlation TPSS LDAOpt PW91-LDA PostSCFGGA off NL short-range parameter 5.000000 RI-approximation to the Coulomb term is turned on functions 1206 IntName Ni_2TFA_1H2O_2ACN_Iso3 HFTyp UHF Charge 0 Mult 3 NEL 192 Dim 827 ENuc 2501.3994802814 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Quad. conv. algorithm NR David. guess on Maximum white noise 0.010 Pseudo random numbers off Inactive MOs canonical Orbital update algorithm Taylor Preconditioner Diag Full preconditioner red. dimension 250 CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 SOSCFHessUp L-BFGS CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 8 8 6 8 8 6 6 6 9 9 9 9 9 9 8 1 1 28 6 7 6 1 1 1 6 7 6 1 1 1 376.7798191999999 AuxInfo=1/0/N:6,7,9,10,11,1,4;3,8,12,13,14,2,5;21,19,20;27,25,26;18;15/E:2*(3,4,5)(6,7);;;;/CRV:2*1.3,6.1,7-1;2*2.2,3.1;;/rA:30nO1O1C3OOC3CCFFFFFFO3HHNiC2N2CHHHC2N2CHHH/rB:;s2;;s3;s1s4;s6;s3;s7;s7;s7;s8;s8;s8;;s15;s15;s4s5s15;;s18s19;s19;s21;s21;s21;;s18s25;s25;s27;s27;s27;/rC:.5762,1.1804,8.2464;1.6349,2.6782,4.3854;2.8397,2.5792,4.6766;2.7462,1.8634,8.2887;3.4345,2.8315,5.7695;1.778,1.085,8.5505;2.2195,-.1501,9.3958;3.8195,2.0802,3.5693;3.2495,-.8117,8.8089;1.22,-1.0386,9.5782;2.6433,.2422,10.6281;4.4963,.9738,3.9735;3.187,1.7684,2.4183;4.7446,3.0337,3.2783;.6192,3.3811,6.7472;.8016,3.1006,5.8029;.4065,2.5385,7.2463;2.5289,3.6419,7.3737;2.9346,6.463,6.021;2.7835,5.4441,6.5432;3.1261,7.7406,5.3657;3.3649,8.5011,6.114;3.9472,7.6603,4.6482;2.2081,8.019,4.8409;1.7552,4.8343,10.1906;2.0587,4.4343,9.1506;1.3735,5.3332,11.4959;1.0409,4.4989,12.1193;2.2335,5.8199,11.9639;.5602,6.0554,11.3848;/R:/0/N:21,27,19,25,3,6,8,7,12,13,14,9,10,11,20,26,18,2,1,15,5,4/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12,13,14)(15,16)(18,19)(21,22)/CRV:3.2,4.2,5.3,6.3,15.2,16.2,17.5,18.1,19.1,20.3 0 3 TPSS D3BJ TightOpt Freq def2-TZVPP def2/J RIJCOSX TightSCF defgrid3 CPCM(Acetonitrile) maxcore 3200 pal nprocs 8 scf HFTyp UKS -2903.692135847421 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O C O O C C C F F F F F F O H H Ni C N C H H H C N C H H H 0.086419 0.085488 -0.546810 0.145497 0.145327 -0.546606 -0.625511 -0.625559 0.181803 0.193603 0.177361 0.180768 0.193470 0.178368 0.387602 -0.148574 -0.148844 -0.111722 -0.032407 0.209169 0.054087 0.055875 0.056017 0.056380 -0.032519 0.208982 0.054076 0.055971 0.056300 0.055989 -0.000342 -0.000357 0.006236 0.075966 0.076000 0.006206 0.006442 0.006492 0.000001 0.001906 0.000235 0.000007 0.001938 0.000200 0.094507 0.006152 0.006133 1.621181 -0.001125 0.047414 -0.000095 -0.000357 -0.000354 -0.000039 -0.000922 0.047373 -0.000071 -0.000291 -0.000251 -0.000184 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O C O O C C C F F F F F F O H H Ni C N C H H H C N C H H H 8.4309 8.4311 5.7007 8.4273 8.4269 5.6997 5.5935 5.5933 9.1565 9.1518 9.1600 9.1572 9.1520 9.1593 8.4508 0.7504 0.7502 27.3698 6.1168 6.9339 6.0180 0.8835 0.8832 0.8830 6.1175 6.9349 6.0183 0.8832 0.8829 0.8832 8.0000 8.0000 6.0000 8.0000 8.0000 6.0000 6.0000 6.0000 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 28.0000 6.0000 7.0000 6.0000 1.0000 1.0000 1.0000 6.0000 7.0000 6.0000 1.0000 1.0000 1.0000 -0.4309 -0.4311 0.2993 -0.4273 -0.4269 0.3003 0.4065 0.4067 -0.1565 -0.1518 -0.1600 -0.1572 -0.1520 -0.1593 -0.4508 0.2496 0.2498 0.6302 -0.1168 0.0661 -0.0180 0.1165 0.1168 0.1170 -0.1175 0.0651 -0.0183 0.1168 0.1171 0.1168 2.0731 2.0727 4.2278 2.0385 2.0381 4.2261 4.5429 4.5428 1.1471 1.1639 1.1416 1.1459 1.1637 1.1428 2.0898 1.0709 1.0707 3.6551 3.8010 3.1285 3.9079 1.0035 1.0038 1.0039 3.8020 3.1277 3.9080 1.0040 1.0036 1.0039 2.0731 2.0727 4.2278 2.0320 2.0317 4.2260 4.5428 4.5427 1.1471 1.1638 1.1416 1.1459 1.1637 1.1428 2.0782 1.0708 1.0707 2.3517 3.8008 3.1263 3.9079 1.0035 1.0038 1.0039 3.8018 3.1256 3.9080 1.0040 1.0036 1.0039 0.0000 0.0000 0.0000 0.0065 0.0065 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0116 0.0000 0.0000 1.3034 0.0002 0.0022 0.0000 0.0000 0.0000 0.0000 0.0002 0.0022 0.0000 0.0000 0.0000 0.0000 1.7104 0.1695 1.7115 0.1689 1.5113 0.9667 1.5114 0.3847 0.3848 0.9666 1.1450 1.1636 1.1369 1.1429 1.1635 1.1388 0.8587 0.8579 0.4261 0.4490 0.4480 2.6541 1.0298 0.9457 0.9470 0.9472 2.6546 1.0293 0.9475 0.9455 0.9473 0 5 0 16 1 2 1 15 2 4 2 7 3 5 3 17 4 17 5 6 6 8 6 9 6 10 7 11 7 12 7 13 14 15 14 16 14 17 17 19 17 25 18 19 18 20 20 21 20 22 20 23 24 25 24 26 26 27 26 28 26 29 -0.0000000 2.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O C O O C C C F F F F F F O H H Ni C N C H H H C N C H H H -0.430923 -0.431050 0.299337 -0.427254 -0.426943 0.300345 0.406497 0.406659 -0.156536 -0.151814 -0.159987 -0.157190 -0.152022 -0.159320 -0.450762 0.249628 0.249766 0.630164 -0.116844 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H H C N C H H H 0.086447 0.085528 -0.546833 0.145506 0.145328 -0.546633 -0.625526 -0.625575 0.181795 0.193601 0.177381 0.180767 0.193499 0.178353 0.387583 -0.148593 -0.148848 -0.111706 -0.032413 0.209182 0.054089 0.055875 0.056015 0.056379 -0.032529 0.208995 0.054080 0.055969 0.056298 0.055987 -0.000342 -0.000356 0.006235 0.075961 0.075997 0.006205 0.006442 0.006491 0.000001 0.001906 0.000235 0.000007 0.001938 0.000200 0.094508 0.006152 0.006133 1.621188 -0.001110 0.047399 -0.000095 -0.000357 -0.000354 -0.000038 -0.000908 0.047358 -0.000071 -0.000290 -0.000250 -0.000183 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O C O O C C C F F F F F F O H H Ni C N C H H H C N C H H H 8.4309 8.4310 5.7007 8.4273 8.4269 5.6997 5.5935 5.5934 9.1565 9.1518 9.1600 9.1572 9.1520 9.1593 8.4508 0.7504 0.7502 27.3698 6.1169 6.9339 6.0180 0.8835 0.8832 0.8830 6.1175 6.9349 6.0183 0.8832 0.8829 0.8832 8.0000 8.0000 6.0000 8.0000 8.0000 6.0000 6.0000 6.0000 9.0000 9.0000 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1.7104 0.1695 1.7115 0.1689 1.5113 0.9667 1.5114 0.3847 0.3848 0.9666 1.1450 1.1636 1.1369 1.1429 1.1636 1.1388 0.8587 0.8579 0.4261 0.4490 0.4480 2.6541 1.0298 0.9457 0.9470 0.9472 2.6546 1.0293 0.9475 0.9455 0.9473 0 5 0 16 1 2 1 15 2 4 2 7 3 5 3 17 4 17 5 6 6 8 6 9 6 10 7 11 7 12 7 13 14 15 14 16 14 17 17 19 17 25 18 19 18 20 20 21 20 22 20 23 24 25 24 26 26 27 26 28 26 29 -0.037426456 -2903.692135822704 -9.405009715 9.516611431 0.111601717 31.854996065 -24.918348067 6.936647998 9.747433825 -7.020053586 2.727380238 SCF 7.454404292 18.947589922 298.15 1.00 384.85 -2903.69213582 0.17109487 0.02451989 0.00141627 0.00141627 -2903.49368852 0.02735243 0.17109487 0.19844730 -2903.49368852 0.00094421 -2903.49274431 0.00103729 0.04755301 0.01680170 0.02077992 0.08617193 -2903.49274431 -0.08617193 -2903.57891624 0.11321958