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 30 31 32 O O C O O C C C F F F F F F O H H Ni O H H 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 1 4 4 2 6 2 4 4 4 2 6 2 4 4 4 392.7792191999999 AuxInfo=1/0/N:6,7,9,10,11,1,4;3,8,12,13,14,2,5;24,22,23;30,28,29;18;15;19/E:2*(3,4,5)(6,7);;;;;/CRV:2*1.3,6.1,7-1;2*2.2,3.1;;;/rA:33nO1O1C3OOC3CCFFFFFFO3HHNiO3HHC2N2CHHHC2N2CHHH/rB:;s2;;s3;s1s4;s6;s3;s7;s7;s7;s8;s8;s8;;s15;s15;s4s5s15;s18;s19;s19;;s18s22;s22;s24;s24;s24;;s18s28;s28;s30;s30;s30;/rC:.9859,.8871,7.9578;3.8315,6.7356,6.3172;2.6533,6.5441,5.955;2.9101,2.0879,8.1671;1.9067,5.5357,6.1095;2.164,1.0789,8.3204;2.8771,-.081,9.085;1.9406,7.7036,5.1893;3.9709,-.5129,8.4009;2.0779,-1.1525,9.2799;3.3068,.3295,10.308;.8462,8.1358,5.8721;2.74,8.7751,4.9945;1.5121,7.2924,3.9661;.4081,3.2204,6.8946;.2003,3.1607,5.9482;.4716,2.2725,7.2264;2.4084,3.8118,7.1382;4.4086,4.4029,7.382;4.6157,4.4638,8.3285;4.3454,5.3505,7.0491;3.1779,2.3895,4.4093;2.9035,2.9218,5.3968;3.5235,1.72,3.171;3.912,2.4519,2.4579;4.2862,.962,3.3686;2.6327,1.2419,2.755;1.6427,5.2365,9.8668;1.914,4.7019,8.8797;1.3012,5.9093,11.1045;1.8483,5.4495,11.9318;1.5714,6.9661,11.0298;.2263,5.8188,11.2827;/R:/0/N:24,30,22,28,3,6,8,7,12,13,14,9,10,11,23,29,18,2,1,15,19,5,4/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12,13,14)(15,16)(18,19)(20,21)(22,23)/CRV:3.2,4.2,5.3,6.3,15.2,16.2,17.6,18.1,19.1,20.3,21.3 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 1277 IntName Ni_2TFA_2H2O_2ACN HFTyp UHF Charge 0 Mult 3 NEL 202 Dim 886 ENuc 2731.4977745310 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 1277 IntName Ni_2TFA_2H2O_2ACN HFTyp UHF Charge 0 Mult 3 NEL 202 Dim 886 ENuc 2731.4924573342 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 8 1 1 6 7 6 1 1 1 6 7 6 1 1 1 392.7792191999999 AuxInfo=1/0/N:6,7,9,10,11,1,4;3,8,12,13,14,2,5;24,22,23;30,28,29;18;15;19/E:2*(3,4,5)(6,7);;;;;/CRV:2*1.3,6.1,7-1;2*2.2,3.1;;;/rA:33nO1O1C3OOC3CCFFFFFFO3HHNiO3HHC2N2CHHHC2N2CHHH/rB:;s2;;s3;s1s4;s6;s3;s7;s7;s7;s8;s8;s8;;s15;s15;s4s5s15;s18;s19;s19;;s18s22;s22;s24;s24;s24;;s18s28;s28;s30;s30;s30;/rC:.9859,.8871,7.9578;3.8315,6.7356,6.3172;2.6533,6.5441,5.955;2.9101,2.0879,8.1671;1.9067,5.5357,6.1095;2.164,1.0789,8.3204;2.8771,-.081,9.085;1.9406,7.7036,5.1893;3.9709,-.5129,8.4009;2.0779,-1.1525,9.2799;3.3068,.3295,10.308;.8462,8.1358,5.8721;2.74,8.7751,4.9945;1.5121,7.2924,3.9661;.4081,3.2204,6.8946;.2003,3.1607,5.9482;.4716,2.2725,7.2264;2.4084,3.8118,7.1382;4.4086,4.4029,7.382;4.6157,4.4638,8.3285;4.3454,5.3505,7.0491;3.1779,2.3895,4.4093;2.9035,2.9218,5.3968;3.5235,1.72,3.171;3.912,2.4519,2.4579;4.2862,.962,3.3686;2.6327,1.2419,2.755;1.6427,5.2365,9.8668;1.914,4.7019,8.8797;1.3012,5.9093,11.1045;1.8483,5.4495,11.9318;1.5714,6.9661,11.0298;.2263,5.8188,11.2827;/R:/0/N:24,30,22,28,3,6,8,7,12,13,14,9,10,11,23,29,18,2,1,15,19,5,4/E:(1,2)(3,4)(5,6)(7,8)(9,10,11,12,13,14)(15,16)(18,19)(20,21)(22,23)/CRV:3.2,4.2,5.3,6.3,15.2,16.2,17.6,18.1,19.1,20.3,21.3 0 3 TPSS D3BJ TightOpt Freq def2-TZVPP def2/J RIJCOSX TightSCF defgrid3 CPCM(Acetonitrile) maxcore 5000 pal nprocs 8 scf HFTyp UKS -2980.190515736127 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 O O C O O C C C F F F F F F O H H Ni O H H C N C H H H C N C H H H 0.083417 0.083423 -0.553914 0.144056 0.144068 -0.553955 -0.623833 -0.623838 0.176151 0.189982 0.177041 0.176167 0.189987 0.177036 0.394294 -0.078352 -0.155726 -0.275781 0.394294 -0.078407 -0.155732 -0.042385 0.211709 0.051108 0.054770 0.054844 0.054756 -0.042371 0.211688 0.051097 0.054697 0.054775 0.054933 -0.001054 -0.001053 0.005624 0.061615 0.061599 0.005627 0.006421 0.006419 0.000111 0.001896 0.000002 0.000109 0.001896 0.000003 0.059820 0.005640 0.004152 1.623982 0.059836 0.005638 0.004152 -0.004258 0.049580 -0.000445 -0.000387 -0.000354 -0.000357 -0.004250 0.049579 -0.000444 -0.000379 -0.000348 -0.000371 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 O O C O O C C C F F F F F F O H H Ni O H H C N C H H H C N C H H H 8.4367 8.4368 5.7245 8.4517 8.4518 5.7250 5.5916 5.5917 9.1611 9.1544 9.1606 9.1610 9.1544 9.1606 8.4492 0.7367 0.7537 27.3851 8.4488 0.7369 0.7537 6.1238 6.8830 6.0255 0.8850 0.8849 0.8848 6.1237 6.8831 6.0257 0.8850 0.8849 0.8847 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 8.0000 1.0000 1.0000 6.0000 7.0000 6.0000 1.0000 1.0000 1.0000 6.0000 7.0000 6.0000 1.0000 1.0000 1.0000 -0.4367 -0.4368 0.2755 -0.4517 -0.4518 0.2750 0.4084 0.4083 -0.1611 -0.1544 -0.1606 -0.1610 -0.1544 -0.1606 -0.4492 0.2633 0.2463 0.6149 -0.4488 0.2631 0.2463 -0.1238 0.1170 -0.0255 0.1150 0.1151 0.1152 -0.1237 0.1169 -0.0257 0.1150 0.1151 0.1153 2.0653 2.0652 4.2563 2.0179 2.0180 4.2568 4.5283 4.5283 1.1397 1.1596 1.1411 1.1398 1.1595 1.1411 2.0616 0.9876 1.0721 3.6931 2.0618 0.9878 1.0722 3.7877 3.1042 3.9142 1.0035 1.0036 1.0036 3.7875 3.1039 3.9142 1.0036 1.0038 1.0035 2.0653 2.0652 4.2563 2.0137 2.0138 4.2568 4.5282 4.5282 1.1397 1.1595 1.1411 1.1398 1.1595 1.1411 2.0572 0.9876 1.0721 2.3604 2.0574 0.9878 1.0722 3.7874 3.1019 3.9141 1.0035 1.0036 1.0036 3.7873 3.1017 3.9142 1.0036 1.0038 1.0035 0.0000 0.0000 0.0000 0.0042 0.0042 0.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0044 0.0000 0.0000 1.3327 0.0044 0.0000 0.0000 0.0002 0.0023 0.0000 0.0000 0.0000 0.0000 0.0002 0.0023 0.0000 0.0000 0.0000 0.0000 1.6945 0.1883 1.6942 0.1883 1.5551 0.9642 1.5549 0.3178 0.3174 0.9642 1.1358 1.1603 1.1377 1.1359 1.1603 1.1376 0.9517 0.8402 0.2961 0.2961 0.4398 0.4396 0.9517 0.8402 2.6278 1.0278 0.9482 0.9490 0.9492 2.6277 1.0276 0.9488 0.9492 0.9485 0 5 0 16 1 2 1 20 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 18 17 22 17 28 18 19 18 20 21 22 21 23 23 24 23 25 23 26 27 28 27 29 29 30 29 31 29 32 -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 30 31 32 O O C O O C C C F F F F F F O H H Ni O H H C N C H H H C N C H H H -0.436652 -0.436802 0.275473 -0.451706 -0.451778 0.274985 0.408390 0.408301 -0.161082 -0.154387 -0.160604 -0.161046 -0.154384 -0.160593 -0.449222 0.263315 0.246329 0.614910 -0.448836 0.263099 0.246277 -0.123772 0.117004 -0.025499 0.115047 0.115106 0.115167 -0.123728 0.116893 -0.025683 0.115013 0.115134 0.115328 -0.000954 -0.000952 -0.002278 0.066804 0.066783 -0.002291 0.010228 0.010222 0.000025 0.001582 -0.000072 0.000024 0.001581 -0.000070 0.064996 0.001850 0.001800 1.634620 0.065024 0.001844 0.001800 -0.015474 0.052749 0.003732 -0.000796 -0.000752 -0.000741 -0.015479 0.052749 0.003738 -0.000783 -0.000728 -0.000782 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 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-2980.14854428471290 2731.49777453101478 -5711.60059698865552 -9571.99773438918419 3860.39713740052912 -0.04572182707350 -5952.25844607681847 2972.10990179210557 2.00270469220797 102.000015527913 100.000015961428 202.000031489341 -231.487079720503 -7.266439557414 -238.753519277917 2.003620 1.0 2.000000 0.003620 -0.041971451 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 3210 Cavity Volume 2458.7628 Cavity Surface-area 1369.7116 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! 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28 29 30 31 32 O O C O O C C C F F F F F F O H H Ni O H H C N C H H H C N C H H H 8.4366 8.4368 5.7245 8.4517 8.4518 5.7250 5.5916 5.5917 9.1611 9.1544 9.1606 9.1611 9.1544 9.1606 8.4492 0.7367 0.7537 27.3850 8.4488 0.7369 0.7538 6.1238 6.8830 6.0255 0.8849 0.8849 0.8848 6.1238 6.8830 6.0257 0.8850 0.8849 0.8847 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 8.0000 1.0000 1.0000 6.0000 7.0000 6.0000 1.0000 1.0000 1.0000 6.0000 7.0000 6.0000 1.0000 1.0000 1.0000 -0.4366 -0.4368 0.2755 -0.4517 -0.4518 0.2750 0.4084 0.4083 -0.1611 -0.1544 -0.1606 -0.1611 -0.1544 -0.1606 -0.4492 0.2633 0.2463 0.6150 -0.4488 0.2631 0.2462 -0.1238 0.1170 -0.0255 0.1151 0.1151 0.1152 -0.1238 0.1170 -0.0257 0.1150 0.1151 0.1153 2.0653 2.0652 4.2564 2.0179 2.0180 4.2569 4.5283 4.5282 1.1397 1.1595 1.1411 1.1398 1.1595 1.1411 2.0616 0.9876 1.0721 3.6931 2.0618 0.9878 1.0722 3.7877 3.1042 3.9142 1.0035 1.0036 1.0036 3.7876 3.1039 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