Orca 5.0.4 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 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 59 O O O O O O C C C C C C C C C 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 H H H H 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 408.2745999999997 AuxInfo=1/0/N:20,15,32,31,12,9,27,28,24,7,25,19,16,17,21,30,10,22,18,11,8,23,26,13,29,14,6,3,5,4,2,1/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1,28.1/rA:60nOOO1OOO1CC3CC3C3CC3C3CC3C3C3C3CCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s10;s9;s1s11;s1s3s8;s10;s11;s13;s2s17;s16s18;s12;s2;s21;s22;s22;s23;s23;s24;s25s27;s4s6s26;s5s26;s4;s5;s7;s7;s9;s9;s12;s12;s15;s15;s15;s16;s17;s19;s20;s20;s20;s21;s21;s24;s25;s27;s28;s30;s31;s31;s31;s32;s32;s32;/rC:1.5204,-.3762,.8267;-1.2784,1.9132,-2.2235;2.6952,-1.5171,2.2726;-1.8471,-1.9098,.7719;-5.3057,-.7152,-2.1048;-2.7164,-3.4856,-.5555;5.1023,-.1098,1.8745;3.8296,.2407,1.1597;5.9148,-1.1573,1.1079;3.7055,1.2236,.2337;2.4289,1.4402,-.4126;7.1698,-1.6204,1.84;1.368,.6043,-.0819;2.6875,-.6148,1.4803;4.8438,2.1106,-.1651;2.1713,2.4389,-1.3621;.1078,.7214,-.6498;-.1096,1.7126,-1.5925;.934,2.5805,-1.9424;8.1957,-.5186,2.0703;-2.3467,1.0151,-1.9962;-2.9877,1.1691,-.6393;-3.5741,.0766,.0034;-3.0139,2.4175,-.0256;-4.158,.2577,1.2543;-3.6012,-1.2737,-.6082;-3.6006,2.585,1.2164;-4.1734,1.4999,1.8622;-2.7001,-2.3512,-.1481;-4.4622,-1.5986,-1.5826;-.9038,-2.8475,1.2845;-6.234,-1.2189,-3.0453;5.6992,.787,2.0435;4.8613,-.5025,2.8636;6.1894,-.7555,.1265;5.275,-2.0217,.9155;6.885,-2.0641,2.7984;7.6319,-2.425,1.2625;4.6305,3.1513,.0868;5.7789,1.8382,.3143;5.0051,2.0679,-1.2434;2.9597,3.1197,-1.653;-.6659,.0461,-.3151;.7542,3.354,-2.6767;9.1029,-.9139,2.5276;7.8188,.2624,2.7316;8.4837,-.0443,1.1298;-3.0733,1.2411,-2.779;-2.0186,-.0174,-2.1562;-2.5622,3.2682,-.5192;-4.6073,-.5925,1.7515;-3.6076,3.5618,1.6816;-4.6303,1.6205,2.8354;-4.4783,-2.6105,-1.983;-.2735,-2.2984,1.9762;-1.404,-3.6652,1.8036;-.2839,-3.2633,.4907;-5.7346,-1.7068,-3.8865;-6.9268,-1.9274,-2.5854;-6.7998,-.3695,-3.4193; 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 1876 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 232 Dim 1384 ENuc 3218.5482634887 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 4.513e-06 Time for diagonalization 0.849 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.759 sec Total time needed 1.629 sec 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 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 1 1 1 1 408.2745999999997 AuxInfo=1/0/N:20,15,32,31,12,9,27,28,24,7,25,19,16,17,21,30,10,22,18,11,8,23,26,13,29,14,6,3,5,4,2,1/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.1,28.1/rA:60nOOO1OOO1CC3CC3C3CC3C3CC3C3C3C3CCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s10;s9;s1s11;s1s3s8;s10;s11;s13;s2s17;s16s18;s12;s2;s21;s22;s22;s23;s23;s24;s25s27;s4s6s26;s5s26;s4;s5;s7;s7;s9;s9;s12;s12;s15;s15;s15;s16;s17;s19;s20;s20;s20;s21;s21;s24;s25;s27;s28;s30;s31;s31;s31;s32;s32;s32;/rC:1.5204,-.3762,.8268;-1.2784,1.9132,-2.2235;2.6952,-1.5171,2.2726;-1.8471,-1.9098,.7719;-5.3057,-.7152,-2.1048;-2.7164,-3.4856,-.5555;5.1023,-.1098,1.8745;3.8296,.2407,1.1597;5.9148,-1.1573,1.1079;3.7055,1.2236,.2337;2.4289,1.4402,-.4126;7.1698,-1.6204,1.84;1.368,.6043,-.0819;2.6875,-.6148,1.4803;4.8438,2.1106,-.1651;2.1713,2.4389,-1.3621;.1078,.7214,-.6498;-.1096,1.7126,-1.5925;.934,2.5805,-1.9424;8.1957,-.5186,2.0703;-2.3467,1.0151,-1.9962;-2.9877,1.1691,-.6393;-3.5741,.0766,.0034;-3.0139,2.4175,-.0256;-4.158,.2577,1.2543;-3.6012,-1.2737,-.6082;-3.6006,2.585,1.2164;-4.1734,1.4999,1.8622;-2.7001,-2.3512,-.1481;-4.4622,-1.5986,-1.5826;-.9038,-2.8475,1.2845;-6.234,-1.2189,-3.0453;5.6992,.787,2.0435;4.8613,-.5025,2.8636;6.1894,-.7555,.1265;5.275,-2.0217,.9155;6.885,-2.0641,2.7984;7.6319,-2.425,1.2625;4.6305,3.1513,.0868;5.7789,1.8382,.3143;5.0051,2.0679,-1.2434;2.9597,3.1197,-1.653;-.6659,.0461,-.3151;.7542,3.354,-2.6767;9.1029,-.9139,2.5276;7.8188,.2624,2.7316;8.4837,-.0443,1.1298;-3.0733,1.2411,-2.779;-2.0186,-.0174,-2.1562;-2.5622,3.2682,-.5192;-4.6073,-.5925,1.7515;-3.6076,3.5618,1.6816;-4.6303,1.6205,2.8354;-4.4783,-2.6105,-1.983;-.2735,-2.2984,1.9762;-1.404,-3.6652,1.8036;-.2839,-3.2633,.4907;-5.7346,-1.7068,-3.8865;-6.9268,-1.9274,-2.5854;-6.7998,-.3695,-3.4193; 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 4 408.2745999999997 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17.3120 17.3542 17.4527 17.6706 17.7264 17.9657 18.0389 18.0647 18.2796 18.3357 18.4421 18.5892 18.7132 18.7531 18.8268 18.9488 19.0756 19.2489 19.3588 19.5009 19.5496 19.7177 19.7539 19.8266 19.9948 20.1189 20.1895 20.4141 20.6023 20.7499 20.8545 20.9504 21.0309 21.0374 21.1360 21.2349 21.3162 21.3771 21.5623 21.6734 21.8835 21.9670 22.0328 22.0851 22.1684 22.2324 22.3725 22.5236 22.6827 22.7103 22.9098 22.9952 23.0764 23.1716 23.3343 23.4311 23.5591 23.6942 23.7806 23.8970 23.9805 24.0509 24.2821 24.3370 24.3946 24.6520 24.7284 24.8093 24.9043 25.0421 25.2392 25.3623 25.4889 25.5292 25.6331 25.7262 25.7334 25.8478 25.9418 25.9875 26.1368 26.2388 26.3523 26.3964 26.6406 26.6545 26.7785 26.9368 27.0653 27.1176 27.2210 27.4335 27.5042 27.5482 27.6853 27.8486 27.9644 28.1006 28.1810 28.2347 28.3840 28.5507 28.5671 28.7111 28.8220 29.0462 29.0780 29.1651 29.2756 29.3692 29.4391 29.4559 29.6148 29.7402 29.8162 29.8495 30.0244 30.1000 30.1963 30.2727 30.3791 30.5144 30.5916 30.7977 30.8630 31.0432 31.1329 31.1736 31.3700 31.4609 31.5971 31.6488 31.7455 31.8573 31.9413 32.1387 32.2596 32.3724 32.4142 32.5564 32.7185 32.7371 32.8344 32.9187 32.9675 33.1468 33.3653 33.5183 33.6380 33.7283 33.8716 33.9492 34.0575 34.1749 34.2453 34.4086 34.4918 34.6524 34.7094 34.9017 34.9314 35.0647 35.2171 35.2521 35.4772 35.5476 35.6644 35.7442 36.0168 36.0518 36.0997 36.3256 36.3712 36.5808 36.6821 36.7758 37.0185 37.0639 37.3455 37.5759 37.6229 37.7291 37.9265 37.9595 38.1432 38.1763 38.2624 38.3649 38.5140 38.6347 38.7529 38.7604 38.8292 39.0325 39.1555 39.3374 39.4266 39.5644 39.7083 39.7524 39.8611 40.0080 40.0625 40.2115 40.3005 40.3541 40.4351 40.4987 40.6455 40.6967 40.9018 41.0745 41.1270 41.1545 41.2995 41.3838 41.4913 41.5276 41.6774 41.8822 41.9371 42.0936 42.1085 42.1619 42.4425 42.5306 42.6212 42.6960 42.8416 42.8931 43.0094 43.1364 43.2229 43.2445 43.3838 43.5856 43.6462 43.7177 44.0418 44.0811 44.1507 44.2006 44.3577 44.3858 44.6629 44.7517 44.8748 45.0588 45.1890 45.3119 45.3886 45.5380 45.5482 45.7222 45.8925 46.0119 46.1208 46.2008 46.3545 46.4403 46.5650 46.6120 46.7927 46.9261 47.0575 47.1931 47.3085 47.5393 47.6748 47.7540 47.7692 47.9222 47.9827 48.0711 48.2210 48.5198 48.6068 48.6476 48.8546 48.9454 49.0057 49.1363 49.2279 49.4949 49.7632 49.8635 49.9510 50.1398 50.2837 50.4125 50.6678 50.6973 50.7372 51.0310 51.1714 51.3259 51.4456 51.6136 52.0485 52.0815 52.2673 52.5577 52.8917 53.1067 53.4459 53.6689 54.0554 54.2083 54.3242 54.9203 54.9510 55.0235 55.2008 55.2973 55.5965 55.6893 56.0380 56.1011 56.4326 56.5238 56.8256 57.0991 57.4024 57.4803 57.7344 57.8720 58.1305 58.3840 58.4414 58.5883 58.6791 58.9531 59.1198 59.1949 59.2365 59.4649 59.4828 59.6415 59.7333 59.9420 60.0498 60.0898 60.4558 60.6131 60.8234 60.9043 61.0759 61.2245 61.3834 61.6092 61.7524 61.9212 62.2002 62.2988 62.6785 62.7360 62.8499 63.0656 63.2736 63.5883 63.7855 64.0604 64.1298 64.2175 64.4037 64.7426 64.9104 65.2206 65.4789 65.8424 65.8936 66.1801 66.4854 66.7816 66.7992 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