Orca 5.0.4 RELEASE 1 2 3 4 7s6p5d1f 7s4p1d 7s4p1d 4s1p 5s3p2d1f 3s2p1d 3s2p1d 2s1p 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Pd O O O O C H C H C C C C C C H H H H H H 1 2 2 2 2 3 4 3 4 3 3 3 3 3 3 4 4 4 4 4 4 1 Pd ECP Def2-ECP 0 Pd 1 1 Pd ECP Def2-ECP 0 Pd 1 266.50319999999994 AuxInfo=1/0/N:10,11,13,12,14,15;8,2,3;6,4,5;1/E:(1,2,3,4,5,6);2*(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2-1,3-1;1.3,2.1,3-1;/rA:21nPdOOO1OC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s10;s11;s10;s13;s12s14;s12;s15;s10;s11;s13;s14;/rC:-1.3043,.9074,-.0607;.369,1.8844,-.6749;.4836,.6816,1.1309;-3.6406,1.6567,-.2605;-2.7986,-.0627,.8118;-3.794,.6682,.458;-4.7896,.3494,.8328;1.0435,1.4324,.2999;2.1116,1.7062,.4017;-1.1478,1.5184,-3.5631;-2.1192,.8459,-2.8151;-1.8198,-.4057,-2.2463;.1093,.9459,-3.7515;.4084,-.3026,-3.1936;-.5508,-.9797,-2.4442;-2.5939,-.9722,-1.7195;-.3269,-1.9605,-2.014;-1.3777,2.4956,-3.9971;-3.1095,1.2837,-2.6692;.8671,1.4763,-4.336;1.3961,-.7475,-3.3476;/R:/0/N:10,11,13,12,14,15;6,8,4,5,2,3,1/E:(1,2,3,4,5,6);(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2.3,3.1,7.3 Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 6.900000 RI-approximation to the Coulomb term is turned on functions 765 RIJ-COSX (HFX calculated with COS-X)) on IntName qcits_Pd_benzene_CH_run_2_reoptTS HFTyp RHF Charge 0 Mult 1 NEL 106 Dim 239 ENuc 952.2857748012 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off 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 TolErr 5.000e-07 Smallest eigenvalue 2.872e-04 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.004 sec Total time needed 0.012 sec Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 6.900000 RI-approximation to the Coulomb term is turned on functions 765 RIJ-COSX (HFX calculated with COS-X)) on IntName qcits_Pd_benzene_CH_run_2_reoptTS HFTyp RHF Charge 0 Mult 1 NEL 106 Dim 239 ENuc 953.6543979020 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off 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 TolErr 5.000e-07 Smallest eigenvalue 2.822e-04 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.004 sec Total time needed 0.012 sec 0 1 PBE0 D3BJ def2-SVP def2/J RIJCOSX TightSCF defgrid3 VeryTightOpt OptTS Freq pal8 geom maxiter 300 calc_hess true recalc_hess 10 trust -0.08 maxcore 3000 266.50319999999994 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AuxInfo=1/0/N:10,11,13,12,14,15;8,2,3;6,4,5;1/E:(1,2,3,4,5,6);2*(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2-1,3-1;1.3,2.1,3-1;/rA:21nPdOOO1OC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s10;s11;s10;s13;s12s14;s12;s15;s10;s11;s13;s14;/rC:-1.3115,.9079,-.0692;.3561,1.8893,-.6851;.4902,.6719,1.109;-3.6463,1.6646,-.2532;-2.8057,-.0647,.8007;-3.7995,.6726,.4592;-4.7936,.3559,.8397;1.0405,1.4294,.2788;2.1094,1.7037,.37;-1.1435,1.5177,-3.5517;-2.115,.8425,-2.8098;-1.8165,-.4094,-2.2458;.1126,.9477,-3.7374;.4111,-.3004,-3.1836;-.5483,-.9807,-2.4414;-2.5913,-.977,-1.7249;-.3249,-1.9612,-2.0149;-1.3722,2.4949,-3.9818;-3.1052,1.2778,-2.6667;.871,1.4805,-4.3157;1.3989,-.742,-3.3344;/R:/0/N:10,11,13,12,14,15;6,8,4,5,2,3,1/E:(1,2,3,4,5,6);(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2.3,3.1,7.3 266.50319999999994 AuxInfo=1/0/N:10,11,13,12,14,15;8,2,3;6,4,5;1/E:(1,2,3,4,5,6);2*(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2-1,3-1;1.3,2.1,3-1;/rA:21nPdOOO1OC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s10;s11;s10;s13;s12s14;s12;s15;s10;s11;s13;s14;/rC:-1.3123,.9092,-.0698;.357,1.8883,-.6846;.4886,.6699,1.109;-3.6457,1.67,-.2532;-2.8083,-.0618,.799;-3.8008,.6775,.4579;-4.7955,.3619,.8376;1.0404,1.427,.2794;2.1096,1.6997,.3712;-1.1455,1.5167,-3.55;-2.1152,.8394,-2.8078;-1.8142,-.4126,-2.2452;.1114,.949,-3.7374;.4123,-.2991,-3.1851;-.5453,-.9817,-2.4425;-2.5874,-.9817,-1.7236;-.3198,-1.9622,-2.017;-1.3763,2.4939,-3.9791;-3.1061,1.2729,-2.6637;.8683,1.4835,-4.316;1.4006,-.7391,-3.3373;/R:/0/N:10,11,13,12,14,15;6,8,4,5,2,3,1/E:(1,2,3,4,5,6);(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2.3,3.1,7.3 266.50319999999994 AuxInfo=1/0/N:10,11,13,12,14,15;8,2,3;6,4,5;1/E:(1,2,3,4,5,6);2*(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2-1,3-1;1.3,2.1,3-1;/rA:21nPdOOO1OC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s10;s11;s10;s13;s12s14;s12;s15;s10;s11;s13;s14;/rC:-1.3123,.9092,-.0696;.3571,1.888,-.6845;.4885,.67,1.1093;-3.6456,1.6702,-.2533;-2.8084,-.0616,.7991;-3.8008,.6778,.4579;-4.7956,.3622,.8373;1.0404,1.4268,.2796;2.1097,1.6994,.3713;-1.1456,1.5167,-3.5501;-2.1152,.8392,-2.8077;-1.814,-.4127,-2.2451;.1112,.9491,-3.7376;.4123,-.299,-3.1852;-.5451,-.9817,-2.4426;-2.5872,-.9818,-1.7234;-.3195,-1.9621,-2.017;-1.3766,2.4939,-3.9792;-3.1061,1.2727,-2.6636;.8681,1.4836,-4.3163;1.4007,-.7389,-3.3375;/R:/0/N:10,11,13,12,14,15;6,8,4,5,2,3,1/E:(1,2,3,4,5,6);(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2.3,3.1,7.3 266.50319999999994 AuxInfo=1/0/N:10,11,13,12,14,15;8,2,3;6,4,5;1/E:(1,2,3,4,5,6);2*(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2-1,3-1;1.3,2.1,3-1;/rA:21nPdOOO1OC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s10;s11;s10;s13;s12s14;s12;s15;s10;s11;s13;s14;/rC:-1.3123,.9091,-.0696;.3571,1.8881,-.6846;.4886,.6701,1.1094;-3.6456,1.6698,-.2533;-2.8082,-.0618,.7993;-3.8007,.6774,.458;-4.7955,.3617,.8374;1.0404,1.427,.2796;2.1096,1.6997,.3713;-1.1455,1.5167,-3.5502;-2.1152,.8395,-2.8079;-1.8142,-.4125,-2.2452;.1113,.949,-3.7376;.4122,-.2991,-3.1851;-.5453,-.9816,-2.4425;-2.5875,-.9815,-1.7235;-.3199,-1.962,-2.0169;-1.3762,2.4939,-3.9794;-3.1061,1.2731,-2.6638;.8683,1.4834,-4.3163;1.4006,-.7391,-3.3373;/R:/0/N:10,11,13,12,14,15;6,8,4,5,2,3,1/E:(1,2,3,4,5,6);(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2.3,3.1,7.3 -737.343698560127 -737.343755848503 -737.343755387508 -737.343752993506 -737.343752649981 -737.343752848197 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Pd O O O O C H C H C C C C C C H H H H H H -0.110369 -0.093852 -0.102246 -0.161636 -0.101886 0.136937 0.014868 0.169352 0.022502 -0.013161 0.003223 -0.007856 -0.004839 -0.022196 -0.006499 0.058586 0.046238 0.042080 0.053408 0.038989 0.038358 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Pd O O O O C H C H C C C C C C H H H H H H 17.6034 8.3387 8.3274 8.3248 8.3597 5.6493 0.9584 5.5970 0.9481 6.0007 6.0190 6.1349 5.9933 6.0248 5.9921 0.9324 0.9566 0.9652 0.9350 0.9690 0.9703 18.0000 8.0000 8.0000 8.0000 8.0000 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3966 -0.3387 -0.3274 -0.3248 -0.3597 0.3507 0.0416 0.4030 0.0519 -0.0007 -0.0190 -0.1349 0.0067 -0.0248 0.0079 0.0676 0.0434 0.0348 0.0650 0.0310 0.0297 2.5797 2.2147 2.2185 2.1771 2.1897 4.0130 0.9853 3.9406 0.9850 3.8718 3.8318 3.8642 3.8607 3.8756 3.8328 0.9854 0.9798 0.9813 0.9978 0.9813 0.9813 2.5797 2.2147 2.2185 2.1771 2.1897 4.0130 0.9853 3.9406 0.9850 3.8718 3.8318 3.8642 3.8607 3.8756 3.8328 0.9854 0.9798 0.9813 0.9978 0.9813 0.9813 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 0.6117 0.5361 0.2987 0.6887 0.1653 0.1016 1.4078 1.5241 1.7103 1.3098 0.9449 0.9514 1.3825 1.4051 0.9855 1.3201 0.9747 1.3323 0.9674 1.3708 0.9826 1.4148 0.9853 0.9840 0 1 0 2 0 3 0 4 0 11 1 2 1 7 2 7 3 5 4 5 5 6 7 8 9 10 9 12 9 17 10 11 10 18 11 14 11 15 12 13 12 19 13 14 13 20 14 16 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Pd O O O O C H C H C C C C C C H H H H H H 0.396561 -0.338694 -0.327433 -0.324770 -0.359691 0.350677 0.041573 0.403012 0.051895 -0.000658 -0.018978 -0.134926 0.006729 -0.024774 0.007916 0.067594 0.043434 0.034771 0.064988 0.031044 0.029730 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 39.12 60.26 76.20 84.26 90.67 104.23 126.36 180.57 204.17 306.06 343.65 361.41 414.31 421.15 424.93 482.11 615.63 616.55 711.63 729.44 823.93 832.67 876.93 893.81 1006.26 1011.02 1013.60 1022.23 1041.33 1056.60 1060.70 1061.96 1068.28 1168.21 1187.97 1191.23 1319.29 1322.42 1364.54 1394.77 1413.24 1443.33 1506.17 1512.39 1627.21 1654.43 1664.50 1702.24 3057.13 3097.00 3190.42 3198.10 3203.45 3212.85 3216.96 3232.09 0.000431 0.000878 0.001090 0.001173 0.000800 0.002050 0.001441 0.001347 0.000828 0.000330 0.009334 0.011910 0.000901 0.000133 0.000010 0.006203 0.000011 0.000040 0.007439 0.001856 0.012818 0.003938 0.000044 0.000435 0.000127 0.000015 0.000032 0.000222 0.000001 0.000003 0.000375 0.000005 0.000292 0.000006 0.000027 0.000084 0.002021 0.005255 0.000004 0.000118 0.007354 0.005002 0.000397 0.000589 0.005267 0.000112 0.000399 0.007397 0.002168 0.001249 0.000000 0.000013 0.000064 0.000113 0.000079 0.000034 -0.003906 -0.016920 -0.011364 0.005471 0.006729 0.028335 -0.024009 0.003712 -0.022364 0.033432 -0.002217 -0.007089 0.005185 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-0.002661 0.007242 -0.084872 -0.000252 0.012264 -0.064250 -0.013555 -0.026278 -0.016942 -0.009883 0.003463 -0.009680 0.021046 -0.007222 -0.000686 -0.044843 0.057056 0.005132 -0.002466 -0.008907 -0.004297 -0.005686 0.018655 0.019912 -0.061825 0.056373 0.041493 0.009299 -0.018965 -0.032761 -0.009924 -0.008773 -0.000124 -0.000157 -0.000264 0.000044 0.003418 -0.001339 0.007552 -0.002415 -0.001058 -0.000955 0.009741 -0.004093 0.006436 -0.000545 -0.006144 -0.001823 0.000755 0.005515 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 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42.2752 43.3521 43.7438 44.3063 44.7522 45.2442 45.3066 45.6704 46.2145 47.0083 47.5849 47.7004 47.7728 47.9048 48.0159 48.1644 48.4419 48.8519 49.1019 49.8713 50.2852 53.0033 53.8438 53.8675 54.0246 54.1494 54.3619 54.6413 55.0411 56.5397 56.8454 58.0037 58.5116 59.1848 59.8270 60.8805 61.6939 62.3122 62.8044 62.9388 63.0615 63.2772 63.7223 63.9499 64.1063 64.4418 64.6232 64.9271 65.1958 65.7155 66.6659 69.4524 70.4642 71.1059 71.2342 71.4614 71.8197 71.8654 72.0523 73.4987 73.8771 74.4302 74.4750 74.9855 75.2030 75.7195 77.8887 78.0984 79.1495 80.5974 80.7206 81.5247 81.8185 82.4042 83.5232 85.0609 85.2756 85.6844 86.8206 88.4212 93.5454 94.4551 96.4379 97.7169 98.3947 99.1812 99.6950 1401.5031 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Pd O O O O C H C H C C C C C C H H H H H H 0.396607 -0.338731 -0.327202 -0.324221 -0.359454 0.350488 0.041288 0.402109 0.051430 0.001940 -0.021102 -0.132307 0.008216 -0.024473 0.009998 0.066684 0.042287 0.033806 0.064178 0.029808 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