Orca 6.0.1 RELEASE 1 2 3 4 11s6p2d1f 5s1p 11s6p2d1f 11s6p2d1f 5s3p2d1f 3s1p 5s3p2d1f 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 C C C C C C H C C C C C O C O C O C O C C C C C C C C C C N H H H H H H H H C H H H H H H H H H H H H H H H H 1 1 1 1 1 1 2 1 1 1 1 1 3 1 3 1 3 1 3 1 1 1 1 1 1 1 1 1 1 4 2 2 2 2 2 2 2 2 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 378.2718 AuxInfo=1/0/N:1,14,18,26,25,27,24,28,3,8,4,39,10,2,23,9,6,5,22,21,20,29,12,16,11,30,15,19,13,17/E:(2,3)(5,6)(7,8)(23,24)(27,28)(29,30)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,18.3,19.3,22.3,23.3,24.3,26.2,27.1,28.1/rA:55nCC3C3C3C3CHC3CCCC3OCO1C3OCO1CCC3C3C3C3C3C3C3C3N2HHHHHHHHCHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;;;s8;s9;s10;s11;s12;s13;s12;s11;s16;s17;s16;s11;s9s20;s6s21;s22;s23;s24;s25;s26;s7s23s27;s5s20;s2s29;s1;s1;s1;s3;s4;s25;s26;s27;s6s8;s39;s10;s10;s14;s14;s14;s18;s18;s18;s20;s21;s24;s39;s6;s8;s9;/rC:1.2726,4.9512,.1635;.3105,3.8066,.1111;-1.0338,4.0057,-.2218;-1.9,2.9147,-.2571;-1.4299,1.628,.037;-2.403,.4525,.0107;-1.6364,-3.4286,-.0806;-1.4671,-1.7281,-1.7892;-.3202,-1.165,-1.2978;1.1014,-.618,-1.6181;1.7801,-.339,-.2606;2.8649,.7232,-.3002;3.4811,1.0682,.8606;4.4671,2.0257,.9567;3.1817,1.2594,-1.3545;2.4844,-1.6092,.2186;3.4748,-2.132,-.5516;4.2093,-3.2473,-.2112;2.2119,-2.1194,1.2979;.5587,.0735,.6302;-.4386,-1.0316,.2572;-1.8343,-.7337,.8104;-2.8141,-1.8987,.9346;-4.0326,-1.6741,1.6041;-4.967,-2.7019,1.7558;-4.6989,-3.9716,1.2456;-3.4941,-4.2162,.5856;-2.5541,-3.1918,.4313;-.0475,1.4561,.3387;.7581,2.5526,.3831;.7756,5.9139,-.0822;2.09,4.7783,-.5677;1.7064,5.0247,1.1824;-1.4111,4.9957,-.4458;-2.9427,3.0729,-.5036;-5.8993,-2.5124,2.2723;-5.4233,-4.7669,1.3647;-3.2857,-5.2036,.1942;-2.4202,-.2833,-1.4534;-2.3985,.7842,-2.1279;.9754,.3926,-2.0736;1.6825,-1.2007,-2.3647;4.794,2.1042,2.014;4.0746,3.012,.6291;5.3402,1.7396,.3324;3.5405,-4.1278,-.1041;4.7545,-3.07,.7405;4.9482,-3.4541,-1.0126;.8294,.0787,1.7092;-.0636,-1.9628,.7247;-4.2632,-.7003,2.0166;-3.6916,-.2287,-1.5772;-3.3543,.7615,.4924;-1.439,-2.6065,-2.3594;.2093,-2.0476,-1.892; 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 1745 RIJ-COSX (HFX calculated with COS-X)) on IntName input HFTyp UHF Charge 0 Mult 3 NEL 214 Dim 1080 ENuc 3020.6310290155 Eh CNVDIIS on DIISMaxIt 0 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 0.001000 SOSCFHessUp L-BFGS CNVShift on LevelShift 0.2500 ShiftErr 0.0000 CNVZerner off CNVDamp on DampFac 0.8500 DampMax 0.9800 DampMin 0.0000 DampErr 0.0300 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 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 1745 RIJ-COSX (HFX calculated with COS-X)) on IntName input HFTyp UHF Charge 0 Mult 3 NEL 214 Dim 1080 ENuc 3060.7281135776 Eh CNVDIIS on DIISMaxIt 0 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 0.001000 SOSCFHessUp L-BFGS CNVShift on LevelShift 0.2500 ShiftErr 0.0000 CNVZerner off CNVDamp on DampFac 0.8500 DampMax 0.9800 DampMin 0.0000 DampErr 0.0300 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 0 3 UKS wB97X-D3 def2-TZVP def2/J RIJCOSX CPCM(Toluene) TightOpt SlowConv TightSCF Freq KeepDens 378.2718 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1.3200 1.8240 1.8600 Element-dependent radii Solvent: TOLUENE Calculating surface done! ( 0.0s) Cavity surface points 4359 Cavity Volume 3149.5659 Cavity Surface-area 1519.0628 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! 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31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 C C C C C C H C C C C C O C O C O C O C C C C C C C C C C N H H H H H H H H C H H H H H H H H H H H H H H H H -0.258341 -0.240122 -0.126797 -0.083119 -0.081854 -0.164093 0.151487 -0.098183 -0.198839 -0.148893 -0.167216 -0.451954 0.266702 -0.301332 0.104185 -0.435292 0.262555 -0.296991 0.105707 -0.104035 -0.140574 -0.015451 -0.133438 -0.104807 -0.153467 -0.151306 -0.151856 -0.099646 -0.138876 0.192841 0.128025 0.134271 0.132882 0.152719 0.157456 0.148838 0.146190 0.149534 -0.229560 0.147991 0.154306 0.143117 0.117025 0.114070 0.115027 0.115934 0.117212 0.117829 0.176239 0.164385 0.148107 0.151809 0.164690 0.132034 0.162874 -0.000045 -0.000070 0.003943 0.002221 0.018579 0.041674 0.000186 0.739166 0.081611 0.028752 0.005826 0.001618 0.000398 0.000111 0.000663 0.000543 0.000490 0.000016 0.000371 0.023629 0.038636 0.471075 -0.012206 0.147316 -0.045724 0.166921 -0.045701 0.146820 0.000491 0.002886 0.000004 -0.000017 -0.000010 0.000163 0.000255 -0.000105 0.000299 -0.000098 0.090937 0.014857 0.002330 0.001003 0.000004 0.000008 0.000006 0.000008 0.000012 -0.000001 -0.000269 0.000229 0.000384 0.037077 0.000403 0.003522 0.028802 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 C C C C C C H C C C C C O C O C O C O C C C C C C C C C C N H H H H H H H H C H H H H H H H H H H H H H H H H 6.4274 5.7731 6.2185 6.1721 6.1062 5.8340 0.8471 6.3847 5.9973 6.2968 5.6272 5.7398 8.2575 6.2333 8.3723 5.7754 8.2732 6.2299 8.3813 5.8483 6.0105 6.1132 5.7831 6.2676 6.1499 6.1540 6.1465 6.2725 6.0730 7.3719 0.8648 0.8482 0.8552 0.8531 0.8496 0.8626 0.8577 0.8612 6.1336 0.8751 0.8572 0.8605 0.8528 0.8654 0.8551 0.8567 0.8540 0.8497 0.8705 0.8777 0.8675 0.8790 0.8965 0.8541 0.9049 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 6.0000 6.0000 6.0000 6.0000 8.0000 6.0000 8.0000 6.0000 8.0000 6.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 7.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 6.0000 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 -0.4274 0.2269 -0.2185 -0.1721 -0.1062 0.1660 0.1529 -0.3847 0.0027 -0.2968 0.3728 0.2602 -0.2575 -0.2333 -0.3723 0.2246 -0.2732 -0.2299 -0.3813 0.1517 -0.0105 -0.1132 0.2169 -0.2676 -0.1499 -0.1540 -0.1465 -0.2725 -0.0730 -0.3719 0.1352 0.1518 0.1448 0.1469 0.1504 0.1374 0.1423 0.1388 -0.1336 0.1249 0.1428 0.1395 0.1472 0.1346 0.1449 0.1433 0.1460 0.1503 0.1295 0.1223 0.1325 0.1210 0.1035 0.1459 0.0951 3.8715 3.8218 3.9388 4.0036 4.0218 3.8845 0.9849 3.8862 4.0952 4.0389 3.5388 4.3145 2.0988 3.8814 2.1313 4.2648 2.1319 3.8659 2.1222 4.0825 4.1286 3.5604 3.5772 3.9575 3.9443 3.8766 3.9103 3.9921 4.0812 3.0143 0.9704 0.9649 0.9674 0.9710 0.9688 0.9700 0.9664 0.9699 3.9334 0.9665 0.9898 0.9728 0.9671 0.9645 0.9690 0.9669 0.9671 0.9663 0.9822 0.9580 0.9801 0.9657 0.9734 0.9777 0.9607 3.8715 3.8218 3.9388 4.0035 4.0211 3.8829 0.9848 3.1146 4.0872 4.0381 3.5388 4.3145 2.0988 3.8814 2.1313 4.2648 2.1319 3.8659 2.1222 4.0809 4.1262 3.1752 3.5559 3.9150 3.9317 3.8261 3.8977 3.9498 4.0811 3.0143 0.9704 0.9649 0.9674 0.9710 0.9688 0.9700 0.9663 0.9699 3.9291 0.9659 0.9898 0.9728 0.9671 0.9645 0.9690 0.9669 0.9671 0.9663 0.9822 0.9580 0.9800 0.9620 0.9734 0.9765 0.9581 0.0000 0.0000 0.0000 0.0000 0.0007 0.0016 0.0001 0.7716 0.0080 0.0008 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0016 0.0024 0.3852 0.0213 0.0425 0.0126 0.0505 0.0126 0.0423 0.0001 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0043 0.0006 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0036 0.0000 0.0012 0.0026 0.9024 0.9842 0.9714 0.9781 1.4070 1.4392 1.4475 0.9543 1.4227 0.9641 0.9542 1.3884 1.0140 0.8216 0.9745 0.9448 0.9621 1.0509 0.9879 1.0275 1.0065 0.9324 0.9291 0.9611 0.9520 0.8692 0.8416 0.9529 0.1097 1.1826 1.9983 0.8925 0.9704 0.9715 0.9791 1.2124 1.9720 0.8880 0.9740 0.9743 0.9688 1.0050 0.9663 0.8948 0.8213 0.9783 1.1363 0.1006 1.2266 1.3010 1.5074 0.9719 1.3513 0.9865 1.3448 0.9857 1.5052 0.9868 1.4161 0.9504 0.9353 0 1 0 30 0 31 0 32 1 2 1 29 2 3 2 33 3 4 3 34 4 5 4 28 5 21 5 38 5 52 6 27 7 8 7 38 7 53 8 9 8 20 8 54 9 10 9 40 9 41 10 11 10 15 10 19 10 28 11 12 11 14 12 13 13 42 13 43 13 44 15 16 15 18 16 17 17 45 17 46 17 47 19 20 19 28 19 48 20 21 20 49 21 22 21 38 22 23 22 27 23 24 23 50 24 25 24 35 25 26 25 36 26 27 26 37 28 29 38 39 38 51 -0.033234597 -1323.453741817427 0.439523553 -0.663526705 -0.224003152 2.630239130 -2.426057265 0.204181865 -1.352834039 1.117933284 -0.234900754 SCF 0.383465788 0.974692573 298.15 1.00 403.48 -1323.45374182 0.45239112 0.02376687 0.00141627 0.00141627 -1322.97475128 0.02659941 0.45239112 0.47899053 -1322.97475128 0.00094421 -1322.97380708 0.00103729 0.04243677 0.01704480 0.02084687 0.08136573 -1322.97380708 -0.08136573 -1323.05517280 0.39856902