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:-3.1602,-2.0602,.3935;-2.3048,-.3574,.1727;-.9819,-.0209,1.0534;3.2975,.6682,-.3893;-1.6738,-.0758,-1.2784;3.083,-1.3973,.4517;-3.297,.9089,.5421;4.6964,.4737,-.6457;-2.8786,2.2827,.8056;.2415,-.6351,.9122;5.5003,.6938,.6239;5.0673,1.4558,-1.7395;-2.2225,2.9583,-.3852;1.2079,.0953,.3485;2.6035,-.3289,.1669;.3061,-2.0082,1.4767;-2.4367,-.3434,-2.4448;4.8549,-.5477,-1.0014;-2.2172,2.3359,1.6751;-3.784,2.8304,1.0689;-4.1342,.6124,1.0172;6.5638,.5733,.4148;5.2337,-.0233,1.3983;5.3481,1.7019,1.0124;4.9148,2.4866,-1.417;4.4787,1.2888,-2.6414;6.119,1.34,-2.001;-2.8661,2.9143,-1.2631;-2.0352,4.0066,-.1535;-1.267,2.505,-.6417;.9604,1.0897,.0009;-.2854,-2.6937,.866;-.1386,-2.0187,2.4723;1.3242,-2.3744,1.5266;-3.3061,.3138,-2.5087;-1.7878,-.1571,-3.2967;-2.7741,-1.3803,-2.4657; 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 1600.6183744361 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 4.201e-05 Time for diagonalization 0.274 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 0.419 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:-3.1602,-2.0602,.3935;-2.3048,-.3574,.1727;-.9819,-.0209,1.0534;3.2975,.6682,-.3893;-1.6738,-.0758,-1.2784;3.083,-1.3973,.4517;-3.297,.9089,.5421;4.6964,.4737,-.6457;-2.8786,2.2827,.8056;.2415,-.6351,.9122;5.5003,.6938,.6239;5.0673,1.4558,-1.7395;-2.2225,2.9583,-.3852;1.2079,.0953,.3485;2.6035,-.3289,.1669;.3061,-2.0082,1.4767;-2.4367,-.3434,-2.4448;4.8549,-.5477,-1.0014;-2.2172,2.3359,1.6751;-3.784,2.8304,1.0689;-4.1342,.6124,1.0172;6.5638,.5733,.4148;5.2337,-.0233,1.3983;5.3481,1.7019,1.0124;4.9148,2.4866,-1.417;4.4787,1.2888,-2.6414;6.119,1.34,-2.001;-2.8661,2.9143,-1.2631;-2.0352,4.0066,-.1535;-1.267,2.505,-.6417;.9604,1.0897,.0009;-.2854,-2.6937,.866;-.1386,-2.0187,2.4723;1.3242,-2.3744,1.5266;-3.3061,.3138,-2.5087;-1.7878,-.1571,-3.2967;-2.7741,-1.3803,-2.4657; 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:-3.1602,-2.0602,.3935;-2.3048,-.3574,.1727;-.9819,-.0209,1.0534;3.2975,.6682,-.3893;-1.6738,-.0758,-1.2784;3.083,-1.3973,.4517;-3.297,.9089,.5421;4.6964,.4737,-.6457;-2.8786,2.2827,.8056;.2415,-.6351,.9122;5.5003,.6938,.6239;5.0673,1.4558,-1.7395;-2.2225,2.9583,-.3852;1.2079,.0953,.3485;2.6035,-.3289,.1669;.3061,-2.0082,1.4767;-2.4367,-.3434,-2.4448;4.8549,-.5477,-1.0014;-2.2172,2.3359,1.6751;-3.784,2.8304,1.0689;-4.1342,.6124,1.0172;6.5638,.5733,.4148;5.2337,-.0233,1.3983;5.3481,1.7019,1.0124;4.9148,2.4866,-1.417;4.4787,1.2888,-2.6414;6.119,1.34,-2.001;-2.8661,2.9143,-1.2631;-2.0352,4.0066,-.1535;-1.267,2.505,-.6417;.9604,1.0897,.0009;-.2854,-2.6937,.866;-.1386,-2.0187,2.4723;1.3242,-2.3744,1.5266;-3.3061,.3138,-2.5087;-1.7878,-.1571,-3.2967;-2.7741,-1.3803,-2.4657; 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5.0116 5.2461 5.3037 5.5752 5.6832 5.6895 5.9039 6.0422 6.0928 6.3086 6.3982 6.4374 6.4616 6.6353 6.9368 7.0569 7.2134 7.3514 7.4725 7.5406 7.8382 8.0247 8.1479 8.2272 8.2422 8.5428 8.5976 8.8931 8.9922 9.1638 9.2177 9.4465 9.7232 9.9283 10.1021 10.3612 10.3733 10.5994 10.6438 10.9288 11.0989 11.3082 11.3314 11.4111 11.7393 11.8638 11.9577 12.1908 12.3334 12.6750 12.8596 12.9313 13.1386 13.2775 13.3479 13.4709 13.5740 13.6432 13.6533 13.8062 13.9909 14.0483 14.0551 14.2967 14.3291 14.3518 14.5143 14.6000 14.7213 14.8774 14.9155 14.9391 15.0754 15.1546 15.3113 15.4022 15.5702 15.7303 15.8254 15.9606 16.0041 16.2224 16.3648 16.5865 16.7255 16.8020 16.9923 17.3311 17.5263 17.6933 18.1267 18.2953 18.5398 18.5702 18.8016 19.0180 19.0626 19.3420 19.5741 19.6637 19.8605 20.0541 20.2465 20.4120 20.7156 20.8250 20.9782 21.0904 21.6335 21.9964 22.1057 22.5015 22.8599 22.9977 23.1683 23.3505 23.5368 23.6636 23.9921 24.1333 24.3610 24.7333 24.9978 25.1981 25.3440 25.5481 25.5714 25.8394 26.0273 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110.8572 110.9254 111.2527 111.5734 111.7320 112.0986 112.2904 112.4472 112.6111 112.7327 112.8754 113.1692 113.3003 113.3974 113.5633 113.6877 113.8606 114.0641 114.1661 114.3747 114.6437 114.8318 115.0994 115.1505 115.3716 115.4335 115.7533 115.9139 116.0828 116.2239 116.3595 116.7193 116.8835 117.1252 117.4181 117.7844 118.0133 118.3436 118.6133 118.9397 119.2323 119.5837 119.6881 120.3214 120.5580 120.7084 120.9489 121.2039 121.3957 121.4877 122.0499 122.8026 123.0585 123.4935 124.3872 124.6736 124.7702 125.3324 125.4330 125.7686 126.0516 126.6088 126.6835 126.6944 126.8546 127.5616 127.8713 128.2252 128.3964 128.5521 128.9837 129.0478 130.2726 130.4764 131.1464 131.4932 131.8052 132.3059 132.5064 132.6992 132.9425 133.2395 133.6130 133.8809 134.1637 134.4605 134.7129 135.1545 135.7236 136.0586 136.2422 136.9038 137.1306 137.2790 137.3310 137.8987 138.5966 139.0228 139.2376 139.4965 139.8290 140.3807 141.2767 141.7421 142.1682 142.3307 142.4752 142.7003 143.2754 143.4696 143.5474 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