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:.5762,1.1803,8.2462;1.6349,2.678,4.3855;2.8396,2.5792,4.6767;2.7462,1.8634,8.2887;3.4346,2.8314,5.7695;1.7781,1.085,8.5505;2.2195,-.15,9.3959;3.8195,2.0802,3.5693;3.2497,-.8116,8.8091;1.22,-1.0387,9.5781;2.6431,.2423,10.6283;4.4964,.9739,3.9734;3.1869,1.7685,2.4183;4.7445,3.0339,3.2783;.6192,3.3811,6.7472;.8016,3.1006,5.8029;.4065,2.5385,7.2463;2.5289,3.6419,7.3737;2.9346,6.463,6.0211;2.7835,5.4441,6.5433;3.1261,7.7406,5.3657;3.3649,8.501,6.114;3.9472,7.6603,4.6483;2.2082,8.019,4.8409;1.7552,4.8343,10.1906;2.0587,4.4343,9.1506;1.3735,5.3332,11.4958;1.0409,4.4989,12.1193;2.2334,5.82,11.9639;.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 B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.200000 ScalDFX 0.720000 ScalDFC 0.810000 ScalLDAC 1.000000 Perturbative correction 0.000000 NL short-range parameter 4.800000 RI-approximation to the Coulomb term is turned on functions 1206 RIJ-COSX (HFX calculated with COS-X)) on IntName Ni_2TFA_1H2O_2ACN_Iso3 HFTyp UHF Charge 0 Mult 3 NEL 192 Dim 827 ENuc 2501.3994377206 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 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:.5762,1.1803,8.2462;1.6349,2.678,4.3855;2.8396,2.5792,4.6767;2.7462,1.8634,8.2887;3.4346,2.8314,5.7695;1.7781,1.085,8.5505;2.2195,-.15,9.3959;3.8195,2.0802,3.5693;3.2497,-.8116,8.8091;1.22,-1.0387,9.5781;2.6431,.2423,10.6283;4.4964,.9739,3.9734;3.1869,1.7685,2.4183;4.7445,3.0339,3.2783;.6192,3.3811,6.7472;.8016,3.1006,5.8029;.4065,2.5385,7.2463;2.5289,3.6419,7.3737;2.9346,6.463,6.0211;2.7835,5.4441,6.5433;3.1261,7.7406,5.3657;3.3649,8.501,6.114;3.9472,7.6603,4.6483;2.2082,8.019,4.8409;1.7552,4.8343,10.1906;2.0587,4.4343,9.1506;1.3735,5.3332,11.4958;1.0409,4.4989,12.1193;2.2334,5.82,11.9639;.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 b3lyp d3bj def2-TZVPP def2/J RIJCOSX TightSCF defgrid3 CPCM(Acetonitrile) maxcore 3080 pal nprocs 8 scf HFTyp UKS 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:.5762,1.1803,8.2462;1.6349,2.678,4.3855;2.8396,2.5792,4.6767;2.7462,1.8634,8.2887;3.4346,2.8314,5.7695;1.7781,1.085,8.5505;2.2195,-.15,9.3959;3.8195,2.0802,3.5693;3.2497,-.8116,8.8091;1.22,-1.0387,9.5781;2.6431,.2423,10.6283;4.4964,.9739,3.9734;3.1869,1.7685,2.4183;4.7445,3.0339,3.2783;.6192,3.3811,6.7472;.8016,3.1006,5.8029;.4065,2.5385,7.2463;2.5289,3.6419,7.3737;2.9346,6.463,6.0211;2.7835,5.4441,6.5433;3.1261,7.7406,5.3657;3.3649,8.501,6.114;3.9472,7.6603,4.6483;2.2082,8.019,4.8409;1.7552,4.8343,10.1906;2.0587,4.4343,9.1506;1.3735,5.3332,11.4958;1.0409,4.4989,12.1193;2.2334,5.82,11.9639;.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 Epsilon 36.7630 Refrac 1.3442 Rsolv 1.3000 Surface type GAUSSIAN VDW Discretization scheme Constant charge density Threshold for H atoms 5.0000 (charges/Ang^2) Threshold for non-H atoms 5.0000 (charges/Ang^2) Epsilon function type CPCM O C F H Ni N 1.8240 2.0400 1.7640 1.3200 1.9560 1.8600 Element-dependent radii Solvent: ACETONITRILE Calculating surface done! ( 0.0s) Cavity surface points 3039 Cavity Volume 2318.1385 Cavity Surface-area 1297.3794 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -2902.78567671825203 2501.39943772062315 -5404.13635357332714 -9006.38279246100319 3602.24643888767650 -0.04875233276081 -5797.80803074809501 2895.02235402984297 2.00268161061955 96.999982679191 94.999982421746 191.999965100936 -175.919156649986 -8.496528215367 -184.415684865352 2.004418 1.0 2.000000 0.004418 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -8161.0874 -975.7437 -851.1685 -851.0960 -851.0917 -672.7103 -672.7087 -672.7001 -672.7000 -672.6985 -672.6980 -520.8688 -520.7193 -520.7148 -520.4339 -520.4318 -390.6588 -390.6562 -283.8190 -283.8167 -280.7252 -280.7223 -279.2072 -279.2050 -277.9945 -277.9930 -112.3814 -74.0697 -73.9763 -73.9746 -35.8278 -35.8262 -33.5380 -33.5358 -33.4947 -33.4936 -29.6446 -29.5641 -27.7995 -27.3155 -27.3072 -25.9303 -25.8703 -21.3074 -21.2957 -20.1789 -20.1661 -17.3806 -17.3568 -16.3458 -16.3439 -16.3235 -16.3202 -14.9777 -14.9176 -14.5514 -14.4520 -14.3152 -13.5331 -13.2821 -13.1726 -13.1130 -13.1021 -13.0433 -12.9617 -12.8563 -12.7575 -12.7000 -12.6679 -12.6197 -12.5283 -12.3441 -12.2938 -12.0805 -12.0395 -12.0167 -11.9599 -11.7635 -11.5866 -11.4940 -11.4855 -11.0532 -10.7025 -10.4247 -10.2276 -10.0254 -9.8067 -9.7309 -9.5358 -9.4977 -9.3127 -8.4755 -8.3728 -8.2510 -8.1300 -8.0759 -7.4946 -0.6202 -0.4645 -0.3822 -0.1984 0.0771 0.2274 0.4949 1.0784 1.6185 2.0745 2.6511 UP 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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -8161.0627 -974.5007 -850.1473 -850.0692 -850.0685 -672.7090 -672.7073 -672.7002 -672.7000 -672.6986 -672.6980 -520.7986 -520.6591 -520.6546 -520.4347 -520.4327 -390.6145 -390.6120 -283.8148 -283.8125 -280.7276 -280.7246 -279.2050 -279.2027 -277.9934 -277.9919 -109.7199 -71.2952 -71.1523 -71.1386 -35.8262 -35.8246 -33.5360 -33.5338 -33.4946 -33.4935 -29.5958 -29.5172 -27.6619 -27.2523 -27.2397 -25.8816 -25.8210 -21.3018 -21.2896 -20.1603 -20.1466 -17.3519 -17.3269 -16.3444 -16.3425 -16.3173 -16.3134 -14.8656 -14.8200 -14.3978 -14.3235 -14.1866 -13.4726 -13.1349 -13.1076 -13.0586 -13.0398 -12.8790 -12.8014 -12.7395 -12.6907 -12.6638 -12.6356 -12.4663 -12.4554 -12.2809 -12.1681 -12.0315 -12.0254 -11.9334 -11.7436 -11.5624 -11.4933 -11.4814 -11.3909 -10.4528 -10.1736 -10.1340 -9.9925 -9.8463 -9.0709 -8.7641 -8.7437 -8.7253 -8.7134 -8.2791 -8.0842 -8.0058 -7.9917 -2.7198 -1.7172 -0.5844 -0.4488 -0.2306 -0.1564 0.1245 0.2565 0.5354 1.0793 1.6992 DOWN 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 -0.457640 -0.457735 0.296282 -0.465466 -0.465437 0.296838 0.504388 0.504451 -0.185431 -0.180760 -0.188995 -0.186162 -0.180918 -0.188283 -0.477346 0.247004 0.247210 0.755341 0.014736 -0.048078 -0.119414 0.147890 0.148522 0.148634 0.013118 -0.048463 -0.119709 0.148654 0.148481 0.148286 -0.000994 -0.001008 -0.004017 0.061139 0.061128 -0.004026 0.006115 0.006160 -0.000089 0.000857 0.000037 -0.000088 0.000876 0.000020 0.079147 -0.000654 -0.000667 1.713759 -0.008699 0.049196 0.001950 -0.000555 -0.000571 -0.000238 -0.008419 0.049029 0.001947 -0.000516 -0.000424 -0.000394 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 0.069192 0.068287 -0.530734 0.121108 0.120913 -0.530532 -0.596771 -0.596824 0.171595 0.183201 0.167033 0.170520 0.183106 0.168054 0.364281 -0.147510 -0.147759 -0.057502 -0.020589 0.206191 0.048288 0.058619 0.058758 0.059112 -0.020757 0.205983 0.048272 0.058724 0.059041 0.058700 -0.001344 -0.001355 0.003386 0.056749 0.056752 0.003365 0.004082 0.004113 -0.000043 0.001066 0.000084 -0.000048 0.001087 0.000067 0.068959 0.004006 0.003990 1.714258 -0.002058 0.043581 -0.000428 -0.000321 -0.000327 -0.000111 -0.001900 0.043541 -0.000409 -0.000292 -0.000235 -0.000214 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 8.4576 8.4577 5.7037 8.4655 8.4654 5.7032 5.4956 5.4955 9.1854 9.1808 9.1890 9.1862 9.1809 9.1883 8.4773 0.7530 0.7528 27.2447 5.9853 7.0481 6.1194 0.8521 0.8515 0.8514 5.9869 7.0485 6.1197 0.8513 0.8515 0.8517 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 -0.4576 -0.4577 0.2963 -0.4655 -0.4654 0.2968 0.5044 0.5045 -0.1854 -0.1808 -0.1890 -0.1862 -0.1809 -0.1883 -0.4773 0.2470 0.2472 0.7553 0.0147 -0.0481 -0.1194 0.1479 0.1485 0.1486 0.0131 -0.0485 -0.1197 0.1487 0.1485 0.1483 2.0301 2.0299 4.2465 1.9742 1.9738 4.2453 4.4539 4.4539 1.1081 1.1234 1.1024 1.1068 1.1233 1.1036 2.0586 1.0718 1.0716 3.5652 3.7061 3.1885 3.8281 0.9875 0.9876 0.9877 3.7084 3.1870 3.8285 0.9877 0.9875 0.9878 2.0301 2.0299 4.2465 1.9706 1.9703 4.2452 4.4539 4.4539 1.1081 1.1234 1.1024 1.1068 1.1233 1.1036 2.0523 1.0718 1.0716 2.0763 3.7060 3.1866 3.8281 0.9875 0.9876 0.9877 3.7082 3.1851 3.8285 0.9877 0.9875 0.9878 0.0000 0.0000 0.0000 0.0035 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0063 0.0000 0.0000 1.4889 0.0002 0.0018 0.0000 0.0000 0.0000 0.0000 0.0002 0.0018 0.0000 0.0000 0.0000 0.0000 1.7231 0.1574 1.7243 0.1568 1.5337 0.9675 1.5342 0.3389 0.3392 0.9675 1.1199 1.1395 1.1111 1.1177 1.1395 1.1133 0.8769 0.8761 0.3691 0.4361 0.4344 2.7303 0.9262 0.9494 0.9513 0.9511 2.7310 0.9263 0.9520 0.9492 0.9507 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 -0.049981168 -2902.835657886682 -9.405012898 9.593994358 0.188981460 31.854998399 -24.653208379 7.201790020 9.747433630 -6.896905550 2.850528080 SCF 7.747709585 19.693112729