Orca 6.1.1 RELEASE 1 2 3 4 5 6 7 17s12p7d1f 14s9p3d 11s6p2d 17s13p8d 5s1p 11s6p2d 11s6p2d 6s5p4d1f 5s5p2d 5s3p2d 6s5p4d 3s1p 5s3p2d 5s3p2d 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 Zn S N N Br N N H H C C H C H C H C C C H H H C C S O C H H H H H H C S O C H H H H H H 1 2 3 3 4 3 3 5 5 6 6 5 6 5 6 5 6 6 6 5 5 5 6 6 2 7 6 5 5 5 5 5 5 6 2 7 6 5 5 5 5 5 5 473.66199999999975 AuxInfo=1/0/N:19,13,15,11,18,17,10,23,5,7,3,4,6,2;24,27,26,25;34,37,36,35;1/E:;2*(1,2);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11-1,12-1,13.2,14-1;2*3-1,4.3;/rA:43nZnSNNBrN2NHHC3C3HC3HC3HC3C3CHHHC3CS3OCHHHHHHCS3OCHHHHHH/rB:s1;s1;s1;;s4;;s7;s7;s3s5;s10;s11;s11;s13;s13;s15;s3s15;s4s17;s18;s19;s19;s19;s2s6s7;;s24;s1s25;s25;s24;s24;s24;s27;s27;s27;;s34;s1s35;s35;s34;s34;s34;s37;s37;s37;/rC:6.8882,3.2294,3.8514;7.1973,1.641,2.0493;5.8039,4.5917,5.2526;4.8681,2.9531,3.3574;8.169,5.5603,6.3622;4.495,2.1378,2.3663;5.1055,.7346,.7061;5.7679,.1189,.2704;4.1257,.5413,.5764;6.2712,5.3986,6.1805;5.4789,6.1565,7.0315;5.9193,6.8011,7.7749;4.1084,6.0472,6.876;3.4464,6.6156,7.5136;3.5909,5.2132,5.9001;2.5242,5.1291,5.7722;4.4602,4.4864,5.0892;3.9667,3.6039,4.0347;2.5045,3.4962,3.7816;2.314,2.8251,2.9542;2.0778,4.4712,3.5483;1.9841,3.121,4.6626;5.4867,1.5201,1.7277;10.2797,2.5415,4.6935;9.0862,1.6909,5.7601;7.6841,2.3328,5.4972;9.0701,.0824,4.9249;10.3562,3.5632,5.0465;11.233,2.0321,4.8016;9.9326,2.5102,3.666;8.3285,-.5258,5.4319;8.8118,.219,3.8803;10.0566,-.3589,5.0373;9.4631,4.498,.8982;7.8299,5.0055,1.4934;7.8993,4.821,3.053;8.012,6.7951,1.3067;9.5213,3.4223,1.0199;9.5397,4.7645,-.1523;10.222,5.0013,1.4889;7.1066,7.2471,1.6974;8.8833,7.1217,1.8656;8.1171,7.0169,.2485;/R:/0/N:19,24,27,34,37,13,15,11,18,17,10,23,5,7,6,3,4,26,36,2,25,35,1/E:(2,3,4,5)(18,19)(21,22)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,21.3,22.3,23.5 Method DFT(GTOs) Exchange WB97X-V Correlation WB97X-V PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.167000 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.833000 Range separation parameter mu (erf(mu*r12)/r12) 0.300000 RI-approximation to the Coulomb term is turned on functions 1402 RIJ-COSX (HFX calculated with COS-X)) on IntName zn2 HFTyp RHF Charge 1 Mult 1 NEL 248 Dim 731 ENuc 4034.9983485983 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. 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(alpha) 1.000 Maximum AH scaling param. 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AuxInfo=1/0/N:19,13,15,11,18,17,10,23,5,7,3,4,6,2;24,27,26,25;34,37,36,35;1/E:;2*(1,2);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11-1,12-1,13.2,14-1;2*3-1,4.3;/rA:43nZnSNNBrN2NHHC3C3HC3HC3HC3C3CHHHC3CS3OCHHHHHHCS3OCHHHHHH/rB:s1;s1;s1;;s4;;s7;s7;s3s5;s10;s11;s11;s13;s13;s15;s3s15;s4s17;s18;s19;s19;s19;s2s6s7;;s24;s1s25;s25;s24;s24;s24;s27;s27;s27;;s34;s1s35;s35;s34;s34;s34;s37;s37;s37;/rC:6.8216,3.2207,3.8091;7.0928,1.6002,2.0689;5.7528,4.576,5.2404;4.8036,2.9636,3.3443;8.1102,5.5311,6.3543;4.4045,2.138,2.3316;5.023,.7185,.688;5.6923,.0764,.2984;4.0417,.5251,.5541;6.227,5.3645,6.1827;5.437,6.1,7.0558;5.8829,6.7305,7.8131;4.0667,5.9942,6.9136;3.4068,6.5469,7.5722;3.5444,5.1789,5.9181;2.4751,5.0889,5.7895;4.4168,4.4831,5.0971;3.9123,3.5992,4.0099;2.441,3.511,3.7672;2.234,2.874,2.9123;2.0296,4.5071,3.5855;1.9397,3.1019,4.6489;5.3847,1.5111,1.7198;10.1422,2.6221,4.322;9.1562,1.8973,5.6218;7.712,2.3554,5.4048;9.2157,.1969,5.0845;10.1002,3.7046,4.4339;11.1692,2.278,4.4621;9.77,2.3119,3.346;8.586,-.3809,5.7622;8.8549,.1203,4.0587;10.2506,-.1426,5.1642;9.5355,4.4322,1.0359;7.9289,5.0178,1.5404;7.8643,4.785,3.059;8.2258,6.7691,1.4083;9.527,3.3444,1.0975;9.6936,4.7388,-.0005;10.2981,4.8587,1.6887;7.333,7.28,1.7703;9.0969,7.0359,2.008;8.3865,7.0085,.3552;/R:/0/N:19,24,27,34,37,13,15,11,18,17,10,23,5,7,6,3,4,26,36,2,25,35,1/E:(2,3,4,5)(18,19)(21,22)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,21.3,22.3,23.5 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( 0.0s) Cavity surface points 3447 Cavity Volume 3227.9693 Cavity Surface-area 1439.1156 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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31 32 33 34 35 36 37 38 39 40 41 42 Zn S N N Br N N H H C C H C H C H C C C H H H C C S O C H H H H H H C S O C H H H H H H 29.5501 16.3111 7.3903 7.0585 34.9565 7.5105 7.4423 0.7500 0.7556 5.8022 6.1348 0.8391 6.1181 0.8486 6.1656 0.8323 5.6166 5.7856 6.4168 0.8412 0.8368 0.8357 5.7067 6.4807 15.2623 8.6545 6.4732 0.8222 0.7781 0.8364 0.8097 0.8335 0.8031 6.4845 15.2494 8.6516 6.4833 0.8151 0.7950 0.8220 0.8082 0.8253 0.8067 30.0000 16.0000 7.0000 7.0000 35.0000 7.0000 7.0000 1.0000 1.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 6.0000 6.0000 16.0000 8.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 6.0000 16.0000 8.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4499 -0.3111 -0.3903 -0.0585 0.0435 -0.5105 -0.4423 0.2500 0.2444 0.1978 -0.1348 0.1609 -0.1181 0.1514 -0.1656 0.1677 0.3834 0.2144 -0.4168 0.1588 0.1632 0.1643 0.2933 -0.4807 0.7377 -0.6545 -0.4732 0.1778 0.2219 0.1636 0.1903 0.1665 0.1969 -0.4845 0.7506 -0.6516 -0.4833 0.1849 0.2050 0.1780 0.1918 0.1747 0.1933 2.5835 1.9726 3.0016 3.0756 1.2087 2.7782 3.1293 0.9541 0.9624 4.1301 3.8734 0.9530 4.0247 0.9626 3.9616 0.9528 3.9208 3.9451 3.8530 0.9948 0.9570 0.9566 4.2553 3.8630 3.3485 1.7520 3.8514 0.9675 0.9477 0.9513 0.9572 0.9741 0.9560 3.8417 3.3855 1.7313 3.8471 0.9596 0.9536 0.9587 0.9531 0.9628 0.9585 2.5835 1.9726 3.0016 3.0756 1.2087 2.7782 3.1293 0.9541 0.9624 4.1301 3.8734 0.9530 4.0247 0.9626 3.9616 0.9528 3.9208 3.9451 3.8530 0.9948 0.9570 0.9566 4.2553 3.8630 3.3485 1.7520 3.8514 0.9675 0.9477 0.9513 0.9572 0.9741 0.9560 3.8417 3.3855 1.7313 3.8471 0.9596 0.9536 0.9587 0.9531 0.9628 0.9585 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6321 0.3193 0.5173 0.4294 0.4090 1.2321 1.5083 1.2358 0.8903 1.6958 1.0602 0.1193 1.6106 0.9166 0.9017 1.2774 1.3645 0.9704 1.4369 0.9737 1.3976 0.9594 1.4789 1.0282 0.9904 0.9651 0.9581 0.9536 0.9780 0.9432 0.9314 0.9527 1.2757 0.9801 0.9451 0.9527 0.9401 0.9755 0.9438 0.9366 0.9536 1.2678 0.9885 0.9462 0.9529 0.9414 0 1 0 2 0 3 0 25 0 35 1 22 2 9 2 16 3 5 3 17 4 9 5 17 5 22 6 7 6 8 6 22 9 10 10 11 10 12 12 13 12 14 14 15 14 16 16 17 17 18 18 19 18 20 18 21 23 24 23 27 23 28 23 29 24 25 24 26 26 30 26 31 26 32 33 34 33 37 33 38 33 39 34 35 34 36 36 40 36 41 36 42 -0.098738208 -6387.405613631651 -8.401631704 9.743130196 1.341498492 -17.041499091 18.009820951 0.968321860 -33.395982706 32.353655549 -1.042327158 SCF 1.955431239 4.970311213 298.15 1.00 493.78 -6387.40561363 0.32466021 0.02637205 0.00141627 0.00141627 -6387.05174884 0.02920459 0.32466021 0.35386479 -6387.05174884 0.00094421 -6387.05080463 0.00000000 0.04843997 0.01699749 0.02113291 0.08657037 -6387.05080463 -0.08657037 -6387.13737500 0.26823864