Orca 6.1.1 RELEASE 1 2 3 11s6p2d1f 5s2p1d 11s6p2d1f 5s3p2d1f 3s2p1d 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 C C C C C C H H H H C C C C C H C H C H H O O C C C C H C H C H H H C C C C H C H C H H H H 1 1 1 1 1 1 2 2 2 2 1 1 1 1 1 2 1 2 1 2 2 3 3 1 1 1 1 2 1 2 1 2 2 2 1 1 1 1 2 1 2 1 2 2 2 2 332.26629999999983 AuxInfo=1/0/N:31,42,27,29,38,40,25,26,36,37,2,4,13,14,1,5,15,17,11,3,12,24,35,6,19,22,23/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(20,21)(22,23)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:46nC3C3C3C3C3C3HHHHC3C3C3C3C3HC3HC3HHOOC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s3;s11;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s6;s19;s22;s24;s24;s25;s25;s26;s26;s27s29;s27;s29;s31;s23;s35;s35;s36;s36;s37;s37;s38s40;s38;s40;s42;s11;/rC:-3.5116,2.5506,-.073;-2.1569,2.7117,-.1371;-1.2779,1.5943,-.1698;-1.8559,.3002,-.2244;-3.2137,.1242,-.1859;-4.0534,1.2513,-.0856;-4.1881,3.3946,-.024;-1.7355,3.7114,-.134;-1.2241,-.5662,-.3663;-3.6462,-.8647,-.2555;.1037,1.8523,-.1837;1.204,1.0127,.0612;2.4829,1.4777,-.3385;1.1314,-.2509,.7095;3.6117,.7133,-.1923;2.5624,2.4567,-.7997;2.2503,-1.0121,.8843;.1948,-.5898,1.1309;3.4986,-.5488,.415;4.5759,1.073,-.5242;2.2176,-1.9638,1.3999;-5.3789,1.1761,-.0312;4.5268,-1.3655,.6173;-6.0001,-.0866,-.0257;-6.4157,-.6259,-1.2288;-6.216,-.7164,1.1861;-7.0664,-1.8539,-1.213;-6.2399,-.0891,-2.1538;-6.8676,-1.9439,1.1864;-5.889,-.2482,2.1072;-7.2897,-2.5123,-.0096;-7.4048,-2.2923,-2.1446;-7.0518,-2.452,2.1259;-7.802,-3.4672,-.003;5.8126,-.9699,.2025;6.2366,-1.3191,-1.0661;6.6191,-.29,1.0961;7.5219,-.9612,-1.4551;5.5756,-1.8661,-1.7282;7.9018,.0615,.6931;6.2505,-.0503,2.0868;8.3513,-.271,-.5793;7.8761,-1.2292,-2.4437;8.5522,.5912,1.3794;9.3541,.0019,-.8865;.3671,2.8811,-.4247; 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 1532 RIJ-COSX (HFX calculated with COS-X)) on IntName BhP_4OPh_4OPh_Frag_Step1 HFTyp RHF Charge 1 Mult 1 NEL 184 Dim 1103 ENuc 2036.6207272405 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 SOSCF CNVSOSCF on Start iteration SOSCFMaxIt 150 Startup grad/error SOSCFStart 0.003300 Hessian update SOSCFHessUp L-BFGS Autom. constraints SOSCFAutoConstrain 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 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-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 1532 RIJ-COSX (HFX calculated with COS-X)) on IntName BhP_4OPh_4OPh_Frag_Step1 HFTyp RHF Charge 1 Mult 1 NEL 184 Dim 1103 ENuc 2036.3974180285 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 SOSCF CNVSOSCF on Start iteration SOSCFMaxIt 150 Startup grad/error SOSCFStart 0.003300 Hessian update SOSCFHessUp L-BFGS Autom. constraints SOSCFAutoConstrain 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 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 wb97x-d3bj TightOpt def2-TZVPP def2/J RIJCOSX TightSCF defgrid3 xyzfile base "BhP_4OPh_4OPh_Frag_Step1" 332.26629999999983 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AuxInfo=1/0/N:31,42,27,29,38,40,25,26,36,37,2,4,13,14,1,5,15,17,11,3,12,24,35,6,19,22,23/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(20,21)(22,23)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:46nC3C3C3C3C3C3HHHHC3C3C3C3C3HC3HC3HHOOC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s3;s11;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s6;s19;s22;s24;s24;s25;s25;s26;s26;s27s29;s27;s29;s31;s23;s35;s35;s36;s36;s37;s37;s38s40;s38;s40;s42;s11;/rC:-3.5125,2.5496,-.0732;-2.1578,2.7112,-.1365;-1.2782,1.5942,-.1638;-1.8555,.2996,-.2126;-3.2132,.1229,-.175;-4.0539,1.25,-.0817;-4.1889,3.3931,-.0289;-1.7373,3.7107,-.1376;-1.2233,-.5668,-.3482;-3.6446,-.866,-.2407;.1034,1.8524,-.1822;1.2046,1.0138,.063;2.4823,1.4765,-.3436;1.1341,-.2463,.7182;3.6114,.7126,-.1972;2.5604,2.4525,-.8098;2.2535,-1.0068,.8932;.199,-.5833,1.143;3.5004,-.5462,.4174;4.5739,1.0703,-.5342;2.222,-1.9551,1.4137;-5.3794,1.1741,-.0309;4.5293,-1.3617,.6206;-6.001,-.0882,-.0275;-6.4192,-.6234,-1.2317;-6.2163,-.7217,1.1826;-7.072,-1.8503,-1.2189;-6.2441,-.0842,-2.1546;-6.8702,-1.9479,1.18;-5.8876,-.2572,2.1043;-7.295,-2.512,-.0172;-7.412,-2.285,-2.1509;-7.0539,-2.4583,2.1175;-7.8086,-3.4654,-.0129;5.8146,-.9677,.2028;6.2368,-1.3185,-1.0661;6.6234,-.2882,1.0947;7.5223,-.9631,-1.4569;5.5748,-1.865,-1.7266;7.9064,.0606,.6901;6.2568,-.0474,2.085;8.354,-.2737,-.5825;7.8745,-1.2319,-2.4453;8.5579,.5895,1.3749;9.3562,-.0029,-.8909;.366,2.8795,-.4286; 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 1532 RIJ-COSX (HFX calculated with COS-X)) on IntName BhP_4OPh_4OPh_Frag_Step2 HFTyp RHF Charge 1 Mult 1 NEL 184 Dim 1103 ENuc 2036.3974180285 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) 2.000e-06 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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0.9566 1.4306 1.4325 1.4517 0.9602 1.4532 0.9589 1.4559 0.9545 1.4559 0.9544 0.9563 0 1 0 5 0 6 1 2 1 7 2 3 2 10 3 4 3 8 4 5 4 9 5 21 10 11 10 45 11 12 11 13 12 14 12 15 13 16 13 17 14 18 14 19 16 18 16 20 18 22 21 23 22 34 23 24 23 25 24 26 24 27 25 28 25 29 26 30 26 31 28 30 28 32 30 33 34 35 34 36 35 37 35 38 36 39 36 40 37 41 37 42 39 41 39 43 41 44 -0.116389063 -1115.184136155376 2.265349693 -2.010026380 0.255323313 -1.422062630 2.241405851 0.819343221 -1.510260311 1.283882043 -0.226378268 SCF 0.887558690 2.255994903 298.15 1.00 351.42 -1115.18413616 0.37299158 0.01831779 0.00141627 0.00141627 -1114.78999424 0.02115033 0.37299158 0.39414191 -1114.78999424 0.00094421 -1114.78905003 0.00000000 0.03271286 0.01737535 0.02065125 0.07073946 -1114.78905003 -0.07073946 -1114.85978949 0.32434666 Orca 6.1.1 RELEASE 1 2 3 11s6p2d1f 5s2p1d 11s6p2d1f 5s3p2d1f 3s2p1d 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 C C C C C C H H H H C C C C C H C H C H H O O C C C C H C H C H H H C C C C H C H C H H H H 1 1 1 1 1 1 2 2 2 2 1 1 1 1 1 2 1 2 1 2 2 3 3 1 1 1 1 2 1 2 1 2 2 2 1 1 1 1 2 1 2 1 2 2 2 2 332.26629999999983 AuxInfo=1/0/N:31,42,27,29,38,40,25,26,36,37,2,4,13,14,1,5,15,17,11,3,12,24,35,6,19,22,23/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12,13,14)(15,16,17,18)(20,21)(22,23)(24,25)(26,27)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:46nC3C3C3C3C3C3HHHHC3C3C3C3C3HC3HC3HHOOC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s3;s11;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s6;s19;s22;s24;s24;s25;s25;s26;s26;s27s29;s27;s29;s31;s23;s35;s35;s36;s36;s37;s37;s38s40;s38;s40;s42;s11;/rC:-3.5125,2.5496,-.0732;-2.1578,2.7112,-.1365;-1.2782,1.5942,-.1638;-1.8555,.2996,-.2126;-3.2132,.1229,-.175;-4.0539,1.25,-.0817;-4.1889,3.3931,-.0289;-1.7373,3.7107,-.1376;-1.2233,-.5668,-.3482;-3.6446,-.866,-.2407;.1034,1.8524,-.1822;1.2046,1.0138,.063;2.4823,1.4765,-.3436;1.1341,-.2463,.7182;3.6114,.7126,-.1972;2.5604,2.4525,-.8098;2.2535,-1.0068,.8932;.199,-.5833,1.143;3.5004,-.5462,.4174;4.5739,1.0703,-.5342;2.222,-1.9551,1.4137;-5.3794,1.1741,-.0309;4.5293,-1.3617,.6206;-6.001,-.0882,-.0275;-6.4192,-.6234,-1.2317;-6.2163,-.7217,1.1826;-7.072,-1.8503,-1.2189;-6.2441,-.0842,-2.1546;-6.8702,-1.9479,1.18;-5.8876,-.2572,2.1043;-7.295,-2.512,-.0172;-7.412,-2.285,-2.1509;-7.0539,-2.4583,2.1175;-7.8086,-3.4654,-.0129;5.8146,-.9677,.2028;6.2368,-1.3185,-1.0661;6.6234,-.2882,1.0947;7.5223,-.9631,-1.4569;5.5748,-1.865,-1.7266;7.9064,.0606,.6901;6.2568,-.0474,2.085;8.354,-.2737,-.5825;7.8745,-1.2319,-2.4453;8.5579,.5895,1.3749;9.3562,-.0029,-.8909;.366,2.8795,-.4286; Method Hartree-Fock(GTOs) IntName BhP_4OPh_4OPh_Frag_Step3 HFTyp RHF Charge 1 Mult 1 NEL 184 Dim 1103 ENuc 2036.3974180285 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) 2.000e-06 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 SOSCF CNVSOSCF on Start iteration SOSCFMaxIt 150 Startup grad/error SOSCFStart 0.003300 Hessian update SOSCFHessUp L-BFGS Autom. constraints SOSCFAutoConstrain 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 MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 1 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolG 2.000e-06 TolX 2.000e-06 TolErr 1.000e-08 DLPNO-CCSD(T) def2-TZVPP def2-TZVPPD/C VeryTightSCF xyzfile 1 1 base "BhP_4OPh_4OPh_Frag_Step3" 332.26629999999983 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H H H H 0.009635 0.074518 -0.108729 0.072898 0.002078 -0.109252 0.034261 0.037850 0.033963 0.030971 0.176534 -0.108251 0.081615 0.065164 -0.001439 0.038758 0.013146 0.032905 -0.109959 0.031099 0.034136 0.317462 0.316408 -0.158569 -0.000778 -0.001908 0.009604 0.026875 0.008631 0.026294 0.001905 0.026005 0.025713 0.024609 -0.158073 -0.001381 -0.001113 0.009391 0.026309 0.009550 0.026589 0.002425 0.025883 0.025993 0.024746 0.055528 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 C C C C C C H H H H C C C C C H C H C H H O O C C C C H C H C H H H C C C C H C H C H H H H 6.2544 5.9800 5.9773 6.1606 6.1541 5.6066 0.8678 0.8789 0.8598 0.8676 5.8319 5.9551 6.0132 6.1255 6.2303 0.8781 6.1664 0.8617 5.6264 0.8661 0.8670 8.3373 8.3408 5.7450 6.1458 6.1437 6.0883 0.8814 6.0914 0.8826 6.0817 0.8812 0.8816 0.8808 5.7403 6.1432 6.1436 6.0898 0.8838 6.0895 0.8824 6.0811 0.8815 0.8813 0.8807 0.8923 6.0000 6.0000 6.0000 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3.9442 1.0210 1.0072 0.9979 1.0170 3.6517 3.6392 3.9451 4.0287 3.9914 1.0067 3.9733 0.9988 3.9732 1.0139 1.0193 2.0261 2.0225 3.7312 4.0780 4.0725 4.0085 1.0102 4.0082 1.0100 4.0138 1.0058 1.0059 1.0050 3.7243 4.0753 4.0775 4.0087 1.0105 4.0099 1.0099 4.0139 1.0059 1.0058 1.0050 1.0061 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 -0.0000 -0.0000 0.0000 1.6026 1.3464 0.9614 1.2393 0.9582 1.2941 1.2126 1.5740 0.9577 1.3149 0.9707 1.1451 1.2261 1.0038 1.2736 1.2567 1.5497 0.9499 1.6334 0.9604 1.3619 0.9708 1.3122 0.9595 1.1431 0.7560 0.7510 1.4704 1.4645 1.4735 0.9681 1.4741 0.9688 1.4742 0.9653 1.4734 0.9654 0.9690 1.4657 1.4669 1.4736 0.9694 1.4749 0.9683 1.4738 0.9651 1.4737 0.9652 0.9688 0 1 0 5 0 6 1 2 1 7 2 3 2 10 3 4 3 8 4 5 4 9 5 21 10 11 10 45 11 12 11 13 12 14 12 15 13 16 13 17 14 18 14 19 16 18 16 20 18 22 21 23 22 34 23 24 23 25 24 26 24 27 25 28 25 29 26 30 26 31 28 30 28 32 30 33 34 35 34 36 35 37 35 38 36 39 36 40 37 41 37 42 39 41 39 43 41 44 -1107.667729081 -1112.058294098 0.012009510 DLPNO BASED -0.222811916 -4.613376932 -1112.058294098 -1112.281106014 -1112.281106013647 2.265349693 -1.964242808 0.301106885 -1.422062630 2.407046045 0.984983415 -1.510260311 1.242592998 -0.267667312 SCF 1.064191465 2.704959736