Orca 5.0.2 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 34 35 36 S P O O O O N 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 1 2 3 3 3 3 4 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 6 6 6 6 261.1500609999998 AuxInfo=1/0/N:13,11,12,16,17,9,14,8,10,15,7,6,5,4,3,2,1/E:(2,3)/CRV:7.3,9.3,10.3,12.1,16.4,17.1/rA:37nS1P4OOOO1NCCC3CCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s2;;s2;s4;s7;s3;s8;s8;s9;s10;s4s6s14;s10;s5;s8;s9;s9;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;s16;s16;s17;s17;s17;/rC:-2.808,-.5983,1.6792;-2.2531,-.0343,-.0647;-.6795,-.2304,-.4527;3.8238,-.7397,-.4681;-2.87,-.8539,-1.2994;3.2398,.7651,1.082;-2.5431,1.5486,-.4314;5.2165,-.5824,-.1596;-3.6706,2.285,.1267;.441,.1914,.204;5.7775,.6486,-.8496;5.8973,-1.8576,-.6156;-5.0101,1.9414,-.5023;1.5831,-.3278,-.2692;2.9317,-.0146,.2143;.2734,1.1582,1.3212;-2.8586,-2.2765,-1.3098;5.3319,-.4737,.9221;-3.4506,3.3474,.0108;-3.6951,2.0873,1.198;-2.265,1.8375,-1.36;5.3019,1.5608,-.4938;5.647,.5841,-1.9309;6.8458,.7328,-.6469;5.7935,-2.0008,-1.6919;5.4839,-2.7315,-.1124;6.9617,-1.8125,-.3852;-5.2683,.8979,-.3215;-5.8023,2.559,-.0781;-5.0007,2.1053,-1.5805;1.5193,-1.0362,-1.0849;-.2911,.7001,2.1348;-.2917,2.031,.9924;1.2365,1.4786,1.6987;-3.2431,-2.6808,-.3719;-3.5025,-2.5925,-2.1274;-1.8518,-2.6611,-1.48; 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 1057 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 829 ENuc 1570.3525962636 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 3.829e-05 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 0.141 sec Total time needed 0.421 sec 16 15 8 8 8 8 7 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 1 261.1500609999998 AuxInfo=1/0/N:13,11,12,16,17,9,14,8,10,15,7,6,5,4,3,2,1/E:(2,3)/CRV:7.3,9.3,10.3,12.1,16.4,17.1/rA:37nS1P4OOOO1NCCC3CCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s2;;s2;s4;s7;s3;s8;s8;s9;s10;s4s6s14;s10;s5;s8;s9;s9;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;s16;s16;s17;s17;s17;/rC:-2.808,-.5983,1.6792;-2.2531,-.0343,-.0647;-.6795,-.2304,-.4527;3.8238,-.7397,-.4681;-2.87,-.8539,-1.2994;3.2398,.7651,1.082;-2.5431,1.5486,-.4314;5.2165,-.5824,-.1596;-3.6706,2.285,.1267;.441,.1914,.204;5.7775,.6486,-.8496;5.8973,-1.8576,-.6156;-5.0101,1.9414,-.5023;1.5831,-.3278,-.2692;2.9317,-.0146,.2143;.2734,1.1582,1.3212;-2.8586,-2.2765,-1.3098;5.3319,-.4737,.9221;-3.4506,3.3474,.0108;-3.6951,2.0873,1.198;-2.265,1.8375,-1.36;5.3019,1.5608,-.4938;5.647,.5841,-1.9309;6.8458,.7328,-.6469;5.7935,-2.0008,-1.6919;5.4839,-2.7315,-.1124;6.9617,-1.8125,-.3852;-5.2683,.8979,-.3215;-5.8023,2.559,-.0781;-5.0007,2.1053,-1.5805;1.5193,-1.0362,-1.0849;-.2911,.7001,2.1348;-.2917,2.031,.9924;1.2365,1.4786,1.6987;-3.2431,-2.6808,-.3719;-3.5025,-2.5925,-2.1274;-1.8518,-2.6611,-1.48; 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 4 261.1500609999998 AuxInfo=1/0/N:13,11,12,16,17,9,14,8,10,15,7,6,5,4,3,2,1/E:(2,3)/CRV:7.3,9.3,10.3,12.1,16.4,17.1/rA:37nS1P4OOOO1NCCC3CCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s2;;s2;s4;s7;s3;s8;s8;s9;s10;s4s6s14;s10;s5;s8;s9;s9;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;s16;s16;s17;s17;s17;/rC:-2.808,-.5983,1.6792;-2.2531,-.0343,-.0647;-.6795,-.2304,-.4527;3.8238,-.7397,-.4681;-2.87,-.8539,-1.2994;3.2398,.7651,1.082;-2.5431,1.5486,-.4314;5.2165,-.5824,-.1596;-3.6706,2.285,.1267;.441,.1914,.204;5.7775,.6486,-.8496;5.8973,-1.8576,-.6156;-5.0101,1.9414,-.5023;1.5831,-.3278,-.2692;2.9317,-.0146,.2143;.2734,1.1582,1.3212;-2.8586,-2.2765,-1.3098;5.3319,-.4737,.9221;-3.4506,3.3474,.0108;-3.6951,2.0873,1.198;-2.265,1.8375,-1.36;5.3019,1.5608,-.4938;5.647,.5841,-1.9309;6.8458,.7328,-.6469;5.7935,-2.0008,-1.6919;5.4839,-2.7315,-.1124;6.9617,-1.8125,-.3852;-5.2683,.8979,-.3215;-5.8023,2.559,-.0781;-5.0007,2.1053,-1.5805;1.5193,-1.0362,-1.0849;-.2911,.7001,2.1348;-.2917,2.031,.9924;1.2365,1.4786,1.6987;-3.2431,-2.6808,-.3719;-3.5025,-2.5925,-2.1274;-1.8518,-2.6611,-1.48; 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84.1534 84.4532 84.4848 84.7316 84.9656 85.0765 85.1542 85.3425 85.4532 85.5328 85.6484 86.3003 86.4848 86.5341 86.6012 86.8953 87.0265 87.1475 87.2765 87.8354 88.0511 88.0776 88.5128 88.6189 88.6944 88.7498 88.8851 88.9927 89.1350 89.4146 89.6663 90.0145 90.3288 90.4297 90.6060 90.9137 91.0726 91.5796 91.8921 92.1027 92.2833 92.6827 92.9375 93.1046 93.2121 93.5751 93.7005 93.9613 94.0971 94.2727 94.4447 95.0813 95.3266 95.5609 95.6884 95.9425 96.4623 96.7566 96.9288 97.1828 97.2904 97.3543 97.6330 97.6452 97.9866 98.0977 98.5152 98.7750 98.8524 99.0231 99.2097 99.5970 99.7583 99.8669 100.0918 100.3187 100.4736 100.5491 100.8888 101.0233 101.2118 101.3795 101.6135 101.7069 101.9475 102.1250 102.2488 102.6493 102.7778 103.0196 103.2888 103.6194 103.9776 104.3272 104.8189 105.3976 105.5436 105.8078 105.8768 105.9024 106.0999 106.6120 106.9684 107.1500 107.2819 107.6603 107.7428 107.8689 108.0661 108.4329 108.6288 108.9645 109.1160 109.1568 109.3166 109.6142 110.1213 110.2628 110.5938 110.7823 111.2621 111.3251 111.4628 111.5112 111.7168 112.2326 112.3660 112.4465 112.6847 112.9750 113.0602 113.2768 113.4232 113.5951 113.8073 114.0195 114.1065 114.3157 114.4266 114.5836 114.9593 115.1306 115.1992 115.3286 115.6060 115.7794 116.1921 116.4351 116.5619 116.7878 116.9155 117.2569 117.5034 117.7211 118.2127 118.3266 118.7191 118.9439 119.1060 119.1782 119.5715 119.8859 120.3897 120.6654 120.7930 120.9546 121.3338 121.3612 121.9406 122.2508 123.1572 123.4215 123.7357 124.1187 124.7088 124.7745 125.5357 125.6960 125.8619 126.4892 126.5350 126.8418 127.0848 127.7278 127.8348 127.9999 128.4686 128.5798 128.8681 129.3260 130.2510 130.5408 130.8108 131.2223 131.7047 131.9805 132.5390 132.6841 132.8050 133.2668 133.5493 133.7670 133.9273 134.3307 134.3344 134.8552 135.1056 135.6771 136.1945 136.3962 136.8804 136.9848 137.1999 137.6539 138.2683 138.6307 138.7538 139.2394 139.4114 139.8343 140.2361 141.1011 141.2908 141.5207 142.1662 142.4377 142.5334 143.0852 143.4604 143.7871 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