Orca 5.0.4 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 33 S P O O O O N 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 1 2 3 3 3 3 4 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 273.1607609999998 AuxInfo=1/0/N:12,13,18,16,17,14,15,8,9,10,11,7,6,5,3,4,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1,17.4,18.1/rA:34nS1P4OOOO1NCC3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;;s2;s3;;s4s9;s3s6s9;s8;s8;s9;s10;s14;s15s16;s5;s8;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s7;s7;s18;s18;s18;/rC:-3.8563,-.3377,-.1946;-2.0632,-.8327,.2668;2.5418,-.3327,-.3239;-1.2424,.2086,1.2233;-1.0676,-1.0043,-.9939;1.171,-1.0964,1.2671;-1.9027,-2.1789,1.1833;3.3615,-1.5132,-.2622;.8069,1.0723,.3233;-.5285,1.2408,.7023;1.4957,-.2366,.4916;3.9887,-1.6686,-1.6328;4.3939,-1.3696,.8404;1.4865,2.1699,-.2053;-1.1615,2.4655,.547;.8639,3.3974,-.3453;-.4627,3.5438,.0321;-1.2214,-.2803,-2.2063;2.7229,-2.3743,-.0525;4.6015,-2.5696,-1.6584;3.2292,-1.7599,-2.4089;4.6305,-.8213,-1.8781;5.0249,-2.2584,.8751;3.926,-1.2603,1.8177;5.04,-.5086,.6634;2.5188,2.062,-.5057;-2.1995,2.5574,.8373;1.4138,4.2373,-.7474;-.959,4.4986,-.0791;-2.5728,-2.9182,1.0691;-.99,-2.4442,1.5222;-.8306,.7349,-2.114;-2.2681,-.2316,-2.5082;-.6491,-.8107,-2.9646; 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 1062 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 152 Dim 804 ENuc 1734.8705691554 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 7.052e-06 Time for diagonalization 0.276 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.211 sec Total time needed 0.492 sec 16 15 8 8 8 8 7 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 1 273.1607609999998 AuxInfo=1/0/N:12,13,18,16,17,14,15,8,9,10,11,7,6,5,3,4,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1,17.4,18.1/rA:34nS1P4OOOO1NCC3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;;s2;s3;;s4s9;s3s6s9;s8;s8;s9;s10;s14;s15s16;s5;s8;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s7;s7;s18;s18;s18;/rC:-3.8563,-.3377,-.1946;-2.0632,-.8327,.2668;2.5418,-.3327,-.3239;-1.2424,.2086,1.2233;-1.0676,-1.0043,-.9939;1.171,-1.0964,1.2671;-1.9027,-2.1789,1.1833;3.3615,-1.5132,-.2622;.8069,1.0723,.3233;-.5285,1.2408,.7023;1.4957,-.2366,.4916;3.9887,-1.6686,-1.6328;4.3939,-1.3696,.8404;1.4865,2.1699,-.2053;-1.1615,2.4655,.547;.8639,3.3974,-.3453;-.4627,3.5438,.0321;-1.2214,-.2803,-2.2063;2.7229,-2.3743,-.0525;4.6015,-2.5696,-1.6584;3.2292,-1.7599,-2.4089;4.6305,-.8213,-1.8781;5.0249,-2.2584,.8751;3.926,-1.2603,1.8177;5.04,-.5086,.6634;2.5188,2.062,-.5057;-2.1995,2.5574,.8373;1.4138,4.2373,-.7474;-.959,4.4986,-.0791;-2.5728,-2.9182,1.0691;-.99,-2.4442,1.5222;-.8306,.7349,-2.114;-2.2681,-.2316,-2.5082;-.6491,-.8107,-2.9646; 0 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 4 273.1607609999998 AuxInfo=1/0/N:12,13,18,16,17,14,15,8,9,10,11,7,6,5,3,4,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,9.3,10.3,11.3,13.1,17.4,18.1/rA:34nS1P4OOOO1NCC3C3C3CCC3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;;s2;s2;;s2;s3;;s4s9;s3s6s9;s8;s8;s9;s10;s14;s15s16;s5;s8;s12;s12;s12;s13;s13;s13;s14;s15;s16;s17;s7;s7;s18;s18;s18;/rC:-3.8563,-.3377,-.1946;-2.0632,-.8327,.2668;2.5418,-.3327,-.3239;-1.2424,.2086,1.2233;-1.0676,-1.0043,-.9939;1.171,-1.0964,1.2671;-1.9027,-2.1789,1.1833;3.3615,-1.5132,-.2622;.8069,1.0723,.3233;-.5285,1.2408,.7023;1.4957,-.2366,.4916;3.9887,-1.6686,-1.6328;4.3939,-1.3696,.8404;1.4865,2.1699,-.2053;-1.1615,2.4655,.547;.8639,3.3974,-.3453;-.4627,3.5438,.0321;-1.2214,-.2803,-2.2063;2.7229,-2.3743,-.0525;4.6015,-2.5696,-1.6584;3.2292,-1.7599,-2.4089;4.6305,-.8213,-1.8781;5.0249,-2.2584,.8751;3.926,-1.2603,1.8177;5.04,-.5086,.6634;2.5188,2.062,-.5057;-2.1995,2.5574,.8373;1.4138,4.2373,-.7474;-.959,4.4986,-.0791;-2.5728,-2.9182,1.0691;-.99,-2.4442,1.5222;-.8306,.7349,-2.114;-2.2681,-.2316,-2.5082;-.6491,-.8107,-2.9646; 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60.5442 60.8447 61.3081 61.7200 62.2003 62.7855 62.9149 63.0782 63.4474 63.6526 64.0264 64.6133 64.8296 64.9687 65.1035 65.3926 65.7191 66.0149 66.5269 66.5817 66.8183 67.3362 67.6877 67.9421 68.2723 68.3293 69.1058 69.2858 69.6721 70.1508 70.2869 70.9805 71.1411 71.4225 71.5268 71.9421 72.0919 72.1890 72.6289 73.0198 73.7354 74.0737 74.5133 74.5859 75.2882 75.4967 75.5739 75.8771 76.1996 76.4562 76.5591 76.6620 77.1704 77.7099 78.0429 78.2323 78.4718 78.7824 78.8593 78.9623 79.1214 79.1584 79.3184 79.3872 79.5768 80.0915 80.1182 80.2747 80.5891 80.8306 81.0322 81.2324 81.7354 82.0664 82.1767 82.5275 82.6414 82.8367 83.1332 83.2906 83.4082 83.8749 83.9741 84.1695 84.1795 84.5078 84.7308 84.7822 84.8636 85.2128 85.3571 85.5005 85.7095 85.9461 86.3356 86.4677 86.6011 86.8311 87.0057 87.4593 87.5349 88.0119 88.2885 88.4256 88.4495 88.5815 88.7162 89.0516 89.2669 89.4706 89.6539 89.8192 90.0160 90.2334 90.4686 90.7534 90.8854 91.1182 91.6206 91.8671 92.0039 92.1743 92.3693 92.7606 92.8293 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119.8894 120.0050 120.2097 120.5076 120.7268 121.0588 121.2776 121.8148 122.3170 123.1270 123.4047 123.5975 124.6344 125.2727 125.3874 125.4534 125.9340 126.1252 126.4601 126.5288 126.7506 127.3483 127.6007 127.8968 128.1760 128.2984 128.7861 128.8592 129.2332 129.4087 129.7665 130.5709 131.1583 131.6737 131.7443 131.8621 132.0304 132.2206 132.4739 132.7185 133.2569 133.3488 134.0984 134.2894 134.9685 135.5777 135.9511 136.2319 136.9197 137.2658 137.6388 138.6020 138.7560 139.0803 139.2209 139.5151 140.5506 141.4445 141.7637 142.1997 142.3866 142.6703 143.3652 143.7517 143.8636 144.0761 144.5585 144.8935 145.1751 145.2922 145.9546 146.3503 146.5829 147.0185 147.2157 147.3133 147.3748 147.5525 147.8520 147.8871 148.2887 148.4470 148.7409 148.8813 149.5638 149.5777 150.5016 150.6038 151.5951 151.7448 152.2624 152.5352 152.9375 153.0144 153.3702 153.4089 153.6587 153.8075 153.8966 154.8891 154.9928 155.4888 155.8108 156.0847 156.4193 157.0568 157.1246 157.3950 158.4290 158.5872 159.3188 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