Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 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 O O O O O O O O O O O O O N N N N N C C C C 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 H H H H H H H H H H H 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 482.2075999999998 AuxInfo=1/0/N:25,33,34,30,31,28,23,29,20,21,19,32,27,22,24,35,26,17,18,15,16,14,11,9,8,2,3,10,7,4,5,13,6,12,1/E:(30,31)/CRV:1.3,4.3,12.3,13.3,15.3,16.3,17.3,28.1,29.1,30.1,31.1,32.1,33.1/rA:59nOOOO1O1O1O1OOO1OOO1NNNNNCCCCCC3C3C3C3CCC3CC3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;s1;s2s19;s3s20;s1s14s21;s15s19;s4s5s23;s14;s6s14s16;s7s15;s17s27;s8s28;s25;s9s29;s10s16s30;s11s30;s12s31;s12s13s18;s19;s20;s21;s22;s23;s15;s2;s3;s25;s28;s29;s16;s31;s17;s17;s33;s33;s34;s34;s8;s9;s11;s18;s18;/rC:1.7246,1.3984,1.3137;.2745,3.648,-1.0449;2.5727,4.156,.124;-1.9038,3.1168,.2612;-3.0108,1.2509,.7247;5.5731,1.8065,.2232;-.221,-1.4709,1.95;-2.5028,-1.0587,-1.5301;-3.3536,-1.354,1.4943;5.6492,-2.4297,-1.3617;3.0024,-3.2246,-2.4086;-5.0982,-.5854,-.58;-7.1855,-.2533,.2069;3.586,.6884,.1082;-.5794,-.0388,.2208;5.5612,-.3195,-.5521;-1.066,-3.6966,.567;-5.7249,1.4803,-.1066;.5715,2.0852,.8358;.9564,2.5288,-.5806;2.4425,2.8657,-.3923;2.8724,1.8527,.6774;-.6505,1.1885,.9886;-1.9671,1.9315,.6251;2.9282,-.4546,-.241;4.9501,.8073,-.049;-.6083,-1.2647,.8216;-1.1084,-2.4075,-.0856;-2.5197,-2.1871,-.6771;3.5413,-1.5472,-.7349;-3.611,-2.1803,.405;4.9736,-1.5161,-.921;2.8209,-2.818,-1.0777;-5.0097,-1.9421,-.1687;-6.1073,.1871,-.1065;.405,2.977,1.4527;.8609,1.6726,-1.2685;3.0243,2.7427,-1.3156;3.5619,2.3198,1.3836;-.7145,.9057,2.0444;-1.0596,-.0266,-.6709;-.6221,3.6121,-.622;1.7943,4.6331,-.1988;1.8588,-.436,-.0813;-.4426,-2.4473,-.9573;-2.7094,-3.0796,-1.289;6.5612,-.2453,-.6728;-3.6237,-3.2086,.7864;-.1095,-4.02,.6159;-1.3501,-3.5762,1.5323;1.7494,-2.6718,-.9302;3.1296,-3.6038,-.3749;-5.1994,-2.5931,-1.028;-5.7635,-2.1606,.589;-3.2645,-.4959,-1.3481;-3.2349,-.4168,1.2232;3.9449,-3.3827,-2.5218;-4.7339,1.6748,.0562;-6.3783,2.1166,.3136; 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 Density functional embedding theory OFF 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 1979 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 266 Dim 1421 ENuc 4268.3755810626 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-04 Converg. threshold II (energy diff.) 1.000e-07 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 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 1.678e-05 Time for diagonalization 0.802 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.529 sec Total time needed 1.353 sec 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 482.2075999999998 AuxInfo=1/0/N:25,33,34,30,31,28,23,29,20,21,19,32,27,22,24,35,26,17,18,15,16,14,11,9,8,2,3,10,7,4,5,13,6,12,1/E:(30,31)/CRV:1.3,4.3,12.3,13.3,15.3,16.3,17.3,28.1,29.1,30.1,31.1,32.1,33.1/rA:59nOOOO1O1O1O1OOO1OOO1NNNNNCCCCCC3C3C3C3CCC3CC3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;s1;s2s19;s3s20;s1s14s21;s15s19;s4s5s23;s14;s6s14s16;s7s15;s17s27;s8s28;s25;s9s29;s10s16s30;s11s30;s12s31;s12s13s18;s19;s20;s21;s22;s23;s15;s2;s3;s25;s28;s29;s16;s31;s17;s17;s33;s33;s34;s34;s8;s9;s11;s18;s18;/rC:1.7246,1.3984,1.3137;.2745,3.648,-1.0449;2.5727,4.156,.124;-1.9038,3.1168,.2612;-3.0108,1.2509,.7247;5.5731,1.8065,.2232;-.221,-1.4709,1.95;-2.5028,-1.0587,-1.5301;-3.3536,-1.354,1.4943;5.6492,-2.4297,-1.3617;3.0024,-3.2246,-2.4086;-5.0982,-.5854,-.58;-7.1855,-.2533,.2069;3.586,.6884,.1082;-.5794,-.0388,.2208;5.5612,-.3195,-.5521;-1.066,-3.6966,.567;-5.7249,1.4803,-.1066;.5715,2.0852,.8358;.9564,2.5288,-.5806;2.4425,2.8657,-.3923;2.8724,1.8527,.6774;-.6505,1.1885,.9886;-1.9671,1.9315,.6251;2.9282,-.4546,-.241;4.9501,.8073,-.049;-.6083,-1.2647,.8216;-1.1084,-2.4075,-.0856;-2.5197,-2.1871,-.6771;3.5413,-1.5472,-.7349;-3.611,-2.1803,.405;4.9736,-1.5161,-.921;2.8209,-2.818,-1.0777;-5.0097,-1.9421,-.1687;-6.1073,.1871,-.1065;.405,2.977,1.4527;.8609,1.6726,-1.2685;3.0243,2.7427,-1.3156;3.5619,2.3198,1.3836;-.7145,.9057,2.0444;-1.0596,-.0266,-.6709;-.6221,3.6121,-.622;1.7943,4.6331,-.1988;1.8588,-.436,-.0813;-.4426,-2.4473,-.9573;-2.7094,-3.0796,-1.289;6.5612,-.2453,-.6728;-3.6237,-3.2086,.7864;-.1095,-4.02,.6159;-1.3501,-3.5762,1.5323;1.7494,-2.6718,-.9302;3.1296,-3.6038,-.3749;-5.1994,-2.5931,-1.028;-5.7635,-2.1606,.589;-3.2645,-.4959,-1.3481;-3.2349,-.4168,1.2232;3.9449,-3.3827,-2.5218;-4.7339,1.6748,.0562;-6.3783,2.1166,.3136; -1 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 482.2075999999998 AuxInfo=1/0/N:25,33,34,30,31,28,23,29,20,21,19,32,27,22,24,35,26,17,18,15,16,14,11,9,8,2,3,10,7,4,5,13,6,12,1/E:(30,31)/CRV:1.3,4.3,12.3,13.3,15.3,16.3,17.3,28.1,29.1,30.1,31.1,32.1,33.1/rA:59nOOOO1O1O1O1OOO1OOO1NNNNNCCCCCC3C3C3C3CCC3CC3CCC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;;;;;;;s1;s2s19;s3s20;s1s14s21;s15s19;s4s5s23;s14;s6s14s16;s7s15;s17s27;s8s28;s25;s9s29;s10s16s30;s11s30;s12s31;s12s13s18;s19;s20;s21;s22;s23;s15;s2;s3;s25;s28;s29;s16;s31;s17;s17;s33;s33;s34;s34;s8;s9;s11;s18;s18;/rC:1.7246,1.3984,1.3137;.2745,3.648,-1.0449;2.5727,4.156,.124;-1.9038,3.1168,.2612;-3.0108,1.2509,.7247;5.5731,1.8065,.2232;-.221,-1.4709,1.95;-2.5028,-1.0587,-1.5301;-3.3536,-1.354,1.4943;5.6492,-2.4297,-1.3617;3.0024,-3.2246,-2.4086;-5.0982,-.5854,-.58;-7.1855,-.2533,.2069;3.586,.6884,.1082;-.5794,-.0388,.2208;5.5612,-.3195,-.5521;-1.066,-3.6966,.567;-5.7249,1.4803,-.1066;.5715,2.0852,.8358;.9564,2.5288,-.5806;2.4425,2.8657,-.3923;2.8724,1.8527,.6774;-.6505,1.1885,.9886;-1.9671,1.9315,.6251;2.9282,-.4546,-.241;4.9501,.8073,-.049;-.6083,-1.2647,.8216;-1.1084,-2.4075,-.0856;-2.5197,-2.1871,-.6771;3.5413,-1.5472,-.7349;-3.611,-2.1803,.405;4.9736,-1.5161,-.921;2.8209,-2.818,-1.0777;-5.0097,-1.9421,-.1687;-6.1073,.1871,-.1065;.405,2.977,1.4527;.8609,1.6726,-1.2685;3.0243,2.7427,-1.3156;3.5619,2.3198,1.3836;-.7145,.9057,2.0444;-1.0596,-.0266,-.6709;-.6221,3.6121,-.622;1.7943,4.6331,-.1988;1.8588,-.436,-.0813;-.4426,-2.4473,-.9573;-2.7094,-3.0796,-1.289;6.5612,-.2453,-.6728;-3.6237,-3.2086,.7864;-.1095,-4.02,.6159;-1.3501,-3.5762,1.5323;1.7494,-2.6718,-.9302;3.1296,-3.6038,-.3749;-5.1994,-2.5931,-1.028;-5.7635,-2.1606,.589;-3.2645,-.4959,-1.3481;-3.2349,-.4168,1.2232;3.9449,-3.3827,-2.5218;-4.7339,1.6748,.0562;-6.3783,2.1166,.3136; 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129.6263 129.8949 130.1369 130.2639 130.3135 130.3798 130.9103 131.2684 131.4191 131.5852 131.6760 131.7505 132.1691 132.3937 132.6373 132.8336 132.8717 133.1289 133.2324 133.4394 133.7626 134.1092 134.3856 134.4954 134.6288 134.8660 134.9255 135.1074 135.4482 135.5895 135.8600 136.0511 136.1498 136.2999 136.4926 136.6834 136.8066 136.8973 137.1924 137.3266 137.4266 137.4907 137.8719 138.1355 138.2155 138.5615 138.7915 139.0169 139.2017 139.6073 139.6463 139.8842 140.0180 140.1603 140.2907 140.4199 140.4824 140.6339 140.9572 141.1587 141.3318 141.4441 141.7000 141.9662 142.1474 142.1692 142.4753 142.6172 142.8624 142.9784 143.2002 143.2418 143.4749 143.7887 143.9089 144.0665 144.3104 144.4061 144.4894 144.7750 144.8373 145.1033 145.1446 145.2740 145.5743 145.6418 145.7283 145.8510 146.0361 146.1276 146.5317 146.8207 146.9634 147.1609 147.3419 147.4191 147.4544 147.5679 147.7749 148.1706 148.4013 148.5241 148.5362 148.7162 149.0285 149.1891 149.3855 149.6399 149.9619 150.1329 150.2595 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