Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 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 S S P O O O O C C C C C C H H H H H H H H H H H H H H H 1 1 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 231.1655609999999 AuxInfo=1/0/N:11,12,13,10,9,8,7,6,4,5,3,2,1/E:(2,3)(9,10)/CRV:7.1,8.1,11.4,13.3/rA:28nS3SP4OOO1O1CCCCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1;s3;s1;s2s8;s1;s10;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:-2.3827,.3641,.3067;.8083,-.0812,1.0187;2.0594,.0055,-.6564;3.3575,-.854,-.3284;2.6196,1.5011,-.5268;-2.8612,-.1534,1.6319;1.4177,-.3857,-1.9208;-1.4083,-.9885,-.4423;-.3281,-1.4249,.5228;-3.8044,.2861,-.8479;-4.722,-.8884,-.5758;4.1506,-.6517,.8326;1.7836,2.5907,-.9058;-2.0687,-1.8354,-.6405;-.9841,-.6368,-1.3824;-.774,-1.7642,1.4576;.2406,-2.2533,.104;-4.3359,1.2284,-.7048;-3.4044,.2893,-1.8641;-5.6184,-.8085,-1.19;-4.2526,-1.8442,-.8045;-5.0259,-.9046,.4687;3.5413,-.6536,1.739;4.7053,.2849,.7739;4.8542,-1.4792,.8817;1.5745,2.5696,-1.9752;2.3221,3.5031,-.6633;.84,2.5799,-.356; 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 808 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 130 Dim 646 ENuc 1298.6896736594 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 1.860e-04 Time for diagonalization 0.141 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.073 sec Total time needed 0.217 sec 16 16 15 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 231.1655609999999 AuxInfo=1/0/N:11,12,13,10,9,8,7,6,4,5,3,2,1/E:(2,3)(9,10)/CRV:7.1,8.1,11.4,13.3/rA:28nS3SP4OOO1O1CCCCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1;s3;s1;s2s8;s1;s10;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:-2.3827,.3641,.3067;.8083,-.0812,1.0187;2.0594,.0055,-.6564;3.3575,-.854,-.3284;2.6196,1.5011,-.5268;-2.8612,-.1534,1.6319;1.4177,-.3857,-1.9208;-1.4083,-.9885,-.4423;-.3281,-1.4249,.5228;-3.8044,.2861,-.8479;-4.722,-.8884,-.5758;4.1506,-.6517,.8326;1.7836,2.5907,-.9058;-2.0687,-1.8354,-.6405;-.9841,-.6368,-1.3824;-.774,-1.7642,1.4576;.2406,-2.2533,.104;-4.3359,1.2284,-.7048;-3.4044,.2893,-1.8641;-5.6184,-.8085,-1.19;-4.2526,-1.8442,-.8045;-5.0259,-.9046,.4687;3.5413,-.6536,1.739;4.7053,.2849,.7739;4.8542,-1.4792,.8817;1.5745,2.5696,-1.9752;2.3221,3.5031,-.6633;.84,2.5799,-.356; 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 4 231.1655609999999 AuxInfo=1/0/N:11,12,13,10,9,8,7,6,4,5,3,2,1/E:(2,3)(9,10)/CRV:7.1,8.1,11.4,13.3/rA:28nS3SP4OOO1O1CCCCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s1;s3;s1;s2s8;s1;s10;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:-2.3827,.3641,.3067;.8083,-.0812,1.0187;2.0594,.0055,-.6564;3.3575,-.854,-.3284;2.6196,1.5011,-.5268;-2.8612,-.1534,1.6319;1.4177,-.3857,-1.9208;-1.4083,-.9885,-.4423;-.3281,-1.4249,.5228;-3.8044,.2861,-.8479;-4.722,-.8884,-.5758;4.1506,-.6517,.8326;1.7836,2.5907,-.9058;-2.0687,-1.8354,-.6405;-.9841,-.6368,-1.3824;-.774,-1.7642,1.4576;.2406,-2.2533,.104;-4.3359,1.2284,-.7048;-3.4044,.2893,-1.8641;-5.6184,-.8085,-1.19;-4.2526,-1.8442,-.8045;-5.0259,-.9046,.4687;3.5413,-.6536,1.739;4.7053,.2849,.7739;4.8542,-1.4792,.8817;1.5745,2.5696,-1.9752;2.3221,3.5031,-.6633;.84,2.5799,-.356; -1676.47841430 1298.68967366 -2975.16808796 -4892.45361400 1917.28552604 -3348.40312606 1671.92471175 2.00272363 65.000005406762 65.000005406762 130.000010813524 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177.4603 177.7179 180.9496 182.8014 183.5845 183.8777 184.0453 184.9973 185.0512 186.9431 188.1096 188.5301 188.8511 188.9758 189.3445 190.6157 190.9297 191.2334 191.5823 191.7281 192.7943 193.3776 194.9915 196.4189 198.3955 198.7004 200.5284 202.6369 209.8444 214.0590 231.1663 238.0352 248.5493 253.1663 255.4799 259.2691 261.6850 264.9330 458.0303 530.5243 566.2898 633.2272 634.3019 637.2447 642.1861 642.3128 645.9617 1190.6479 1194.2621 1200.1104 1201.5614 -0.0000000 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 S S P O O O O C C C C C C H H H H H H H H H H H H H H H 0.462649 -0.187904 0.797392 -0.311981 -0.333405 -0.574292 -0.519974 -0.213552 -0.132477 -0.143584 -0.255806 -0.124117 -0.121370 0.114788 0.129067 0.141621 0.121720 0.108887 0.092530 0.091676 0.074897 0.108893 0.103361 0.116070 0.117584 0.121984 0.116280 0.099065 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 S S P O O O O C C C C C C H H H H H H H H H H H H H H H 15.5374 16.1879 14.2026 8.3120 8.3334 8.5743 8.5200 6.2136 6.1325 6.1436 6.2558 6.1241 6.1214 0.8852 0.8709 0.8584 0.8783 0.8911 0.9075 0.9083 0.9251 0.8911 0.8966 0.8839 0.8824 0.8780 0.8837 0.9009 16.0000 16.0000 15.0000 8.0000 8.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4626 -0.1879 0.7974 -0.3120 -0.3334 -0.5743 -0.5200 -0.2136 -0.1325 -0.1436 -0.2558 -0.1241 -0.1214 0.1148 0.1291 0.1416 0.1217 0.1089 0.0925 0.0917 0.0749 0.1089 0.1034 0.1161 0.1176 0.1220 0.1163 0.0991 3.6025 2.2492 5.5223 2.1334 2.0859 1.8274 2.1002 3.9418 3.9210 3.8899 3.9443 3.8709 3.8768 1.0179 1.0424 1.0234 1.0149 1.0054 1.0199 1.0028 1.0042 1.0208 0.9997 0.9904 0.9904 0.9920 0.9926 0.9995 3.6025 2.2492 5.5223 2.1334 2.0859 1.8274 2.1002 3.9418 3.9210 3.8899 3.9443 3.8709 3.8768 1.0179 1.0424 1.0234 1.0149 1.0054 1.0199 1.0028 1.0042 1.0208 0.9997 0.9904 0.9904 0.9920 0.9926 0.9995 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