Orca 6.0.1 RELEASE 1 2 3 4 5 6 17s13p8d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 6s5p4d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 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 Br Cl Cl O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H 1 2 2 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 364.9685999999998 AuxInfo=1/0/N:17,15,16,9,12,11,20,18,10,19,13,14,8,1,3,2,7,6,5,4/CRV:1.3,2.3,3.3,7.3,8.3,10.3,11.3,12.3,18.2/rA:33nBrClClONN2NCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;;s4;s8;s1s9;s5s8;s4s10;s8;s2s13;s13;s14;s15;s5s7;s3s16s17;s6s7;s9;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;s7;/rC:4.2838,-.9234,-.2319;-1.8298,.0366,1.9291;-2.5708,4.8925,-.1333;.3225,-1.1553,.7229;-1.7361,-2.0351,-.6694;-1.5427,-3.2159,-.0906;-3.4725,-2.4167,.5171;.1585,-.4882,-.5171;1.5776,-.3196,-1.1031;2.3846,-1.3641,-.336;-.6845,-1.4413,-1.4393;1.6957,-1.3342,1.0229;-.5784,.8391,-.383;-1.4374,1.1622,.6668;-.3965,1.8033,-1.3763;-2.043,2.4071,.7478;-1.0022,3.0414,-1.3195;-2.8995,-1.5253,-.3002;-1.8209,3.3541,-.2409;-2.5918,-3.4477,.6301;1.9588,.6745,-.8657;1.6128,-.4655,-2.18;2.319,-2.3527,-.7935;-.0548,-2.2623,-1.7865;-1.0938,-.8837,-2.282;1.7942,-2.259,1.5915;2.0643,-.4948,1.6259;.2407,1.5808,-2.2172;-2.6862,2.6359,1.5821;-.8348,3.7656,-2.0996;-3.315,-.5891,-.6169;-2.7419,-4.3291,1.2208;-4.365,-2.3189,.983; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 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 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1136 RIJ-COSX (HFX calculated with COS-X)) on IntName RBromuconazol_protonate_14 HFTyp RHF Charge 1 Mult 1 NEL 188 Dim 841 ENuc 2312.8625279313 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 35 17 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 364.9685999999998 AuxInfo=1/0/N:17,15,16,9,12,11,20,18,10,19,13,14,8,1,3,2,7,6,5,4/CRV:1.3,2.3,3.3,7.3,8.3,10.3,11.3,12.3,18.2/rA:33nBrClClONN2NCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;;s4;s8;s1s9;s5s8;s4s10;s8;s2s13;s13;s14;s15;s5s7;s3s16s17;s6s7;s9;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;s7;/rC:4.2838,-.9234,-.2319;-1.8298,.0366,1.9291;-2.5708,4.8925,-.1333;.3225,-1.1553,.7229;-1.7361,-2.0351,-.6694;-1.5427,-3.2159,-.0906;-3.4725,-2.4167,.5171;.1585,-.4882,-.5171;1.5776,-.3196,-1.1031;2.3846,-1.3641,-.336;-.6845,-1.4413,-1.4393;1.6957,-1.3342,1.0229;-.5784,.8391,-.383;-1.4374,1.1622,.6668;-.3965,1.8033,-1.3763;-2.043,2.4071,.7478;-1.0022,3.0414,-1.3195;-2.8995,-1.5253,-.3002;-1.8209,3.3541,-.2409;-2.5918,-3.4477,.6301;1.9588,.6745,-.8657;1.6128,-.4655,-2.18;2.319,-2.3527,-.7935;-.0548,-2.2623,-1.7865;-1.0938,-.8837,-2.282;1.7942,-2.259,1.5915;2.0643,-.4948,1.6259;.2407,1.5808,-2.2172;-2.6862,2.6359,1.5821;-.8348,3.7656,-2.0996;-3.315,-.5891,-.6169;-2.7419,-4.3291,1.2208;-4.365,-2.3189,.983; 1 1 wB97X-D3 TightOpt Freq def2-TZVPP def2/J RIJCOSX TightSCF defgrid3 CHELPG maxcore 964 pal nprocs 12 chelpg grid 0.1 rmax 3.0 364.9685999999998 AuxInfo=1/0/N:17,15,16,9,12,11,20,18,10,19,13,14,8,1,3,2,7,6,5,4/CRV:1.3,2.3,3.3,7.3,8.3,10.3,11.3,12.3,18.2/rA:33nBrClClONN2NCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;;s4;s8;s1s9;s5s8;s4s10;s8;s2s13;s13;s14;s15;s5s7;s3s16s17;s6s7;s9;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;s7;/rC:4.2732,-.8851,-.3615;-1.6035,.4318,2.2892;-2.4625,5.0009,-.2379;.3946,-1.1218,.8208;-1.7778,-2.1174,-.6579;-1.5773,-3.3234,-.103;-3.599,-2.6242,.3086;.1472,-.469,-.4083;1.5319,-.2976,-1.072;2.3883,-1.3268,-.3451;-.6834,-1.4439,-1.3266;1.7877,-1.2858,1.0484;-.5703,.8823,-.2622;-1.3227,1.34,.8323;-.4686,1.7523,-1.351;-1.8935,2.6059,.8353;-1.0461,3.0042,-1.3677;-2.9934,-1.6769,-.4062;-1.7546,3.4384,-.2597;-2.6873,-3.6225,.4894;1.9191,.6994,-.8684;1.5092,-.4515,-2.1497;2.3035,-2.3188,-.7841;-.022,-2.2383,-1.6649;-1.0671,-.8968,-2.1851;1.9293,-2.2023,1.6172;2.1836,-.4396,1.6179;.0864,1.4367,-2.2245;-2.4433,2.9416,1.7029;-.9389,3.6463,-2.2302;-3.4229,-.7487,-.7418;-2.8666,-4.5339,1.0328;-4.5383,-2.584,.6711; -4237.12980997873274 2312.86252793127460 -6549.99233830590038 -10442.11944591396605 3892.12710760806567 -8466.15611350589097 4229.02630352715732 2.00191616364382 93.999990239636 93.999990239636 187.999980479272 -184.228257032374 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -13143.6255 -2768.5764 -2768.0514 -1706.1626 -1537.4971 -1537.4188 -1537.4150 -527.0919 -400.3990 -399.8261 -398.2907 -287.5010 -286.6285 -285.6910 -285.3244 -285.0753 -284.7708 -284.4588 -284.2277 -283.8768 -283.5117 -283.4427 -283.4418 -283.3039 -263.8597 -263.3157 -242.1785 -202.6974 -202.4643 -202.4413 -202.1598 -201.9141 -201.9009 -183.0340 -182.7038 -182.7026 -77.2243 -77.1346 -77.1340 -76.8631 -76.8629 -38.7762 -35.5719 -34.4174 -31.8427 -31.3186 -30.2203 -29.5048 -28.8704 -28.7160 -27.5423 -26.8097 -26.3135 -26.1947 -25.7684 -25.0261 -24.1249 -23.4808 -23.1570 -22.5576 -22.0238 -21.7214 -21.5102 -20.9234 -20.4882 -20.2980 -19.7008 -19.6375 -19.1405 -18.8249 -18.5506 -18.3192 -17.8922 -17.7228 -17.5545 -17.3729 -16.5432 -16.5176 -16.2109 -16.0788 -15.9749 -15.9037 -15.6970 -15.4982 -15.2811 -14.9668 -14.5255 -14.1822 -13.9228 -13.2326 -12.8122 -12.7388 -12.6685 -12.1597 -3.2540 -2.2190 -2.0897 -1.9791 -1.1061 -0.9185 -0.5106 -0.2381 0.1640 0.5015 0.5293 1.0000000 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 Br Cl Cl O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H -0.041267 -0.043554 -0.006327 -0.358191 0.155999 -0.223175 -0.104895 0.445435 -0.240323 -0.013922 -0.140861 -0.009386 -0.010165 -0.115621 -0.269217 -0.062217 -0.109244 0.050871 0.045995 0.152962 0.123540 0.111352 0.107063 0.144464 0.152782 0.109118 0.101912 0.148905 0.126990 0.141799 0.224622 0.191465 0.213094 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 Br Cl Cl O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H 0.329504 0.469711 0.463598 0.239403 0.277037 0.145539 0.409252 -0.234474 -0.019903 -0.293017 -0.001597 -0.115322 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0.1445 0.1528 0.1091 0.1019 0.1489 0.1270 0.1418 0.2246 0.1915 0.2131 1.2099 1.2845 1.2993 1.9833 3.4231 2.9152 3.5309 3.5970 3.9420 4.1472 3.8422 3.9566 3.3336 3.9624 4.0485 3.9760 4.0364 4.0532 4.0522 3.9179 1.0236 1.0135 1.0019 1.0028 0.9988 1.0016 1.0030 0.9988 1.0221 1.0095 0.9666 0.9799 0.9909 1.2099 1.2845 1.2993 1.9833 3.4231 2.9152 3.5309 3.5970 3.9420 4.1472 3.8422 3.9566 3.3336 3.9624 4.0485 3.9760 4.0364 4.0532 4.0522 3.9179 1.0236 1.0135 1.0019 1.0028 0.9988 1.0016 1.0030 0.9988 1.0221 1.0095 0.9666 0.9799 0.9909 -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 1.1176 1.1096 0.1412 1.1124 0.9314 0.9500 1.0562 0.8498 1.4230 1.6647 1.3250 1.1926 0.9418 0.9111 0.8877 0.8301 0.9813 1.0238 0.9932 0.9841 0.9911 0.9795 1.0103 0.9856 0.9801 1.2050 1.3183 1.4192 1.5163 0.9721 1.4031 0.9624 1.3755 0.9611 0.9366 0.9448 0 9 1 13 1 17 2 18 3 7 3 11 4 5 4 10 4 17 5 19 6 17 6 19 6 32 7 8 7 10 7 12 8 9 8 20 8 21 9 11 9 22 10 23 10 24 11 25 11 26 12 13 12 14 13 15 14 16 14 27 15 18 15 28 16 18 16 29 17 30 19 31 -0.020543375 -4237.150353353769