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:-1.9742,.3614,2.0997;-2.2627,-.1761,.2849;-1.3529,-1.4405,-.2511;2.7439,.6333,.375;-3.692,-.8158,-.0546;2.93,-1.1776,-.9278;-2.0765,.981,-.8611;4.1463,.9169,.2684;-1.7921,2.3884,-.6372;-.0132,-1.4582,-.4888;4.5036,1.7396,1.4902;4.4412,1.6498,-1.0279;-.4572,2.8147,-1.2238;.8124,-.5275,.0096;2.2537,-.4396,-.2551;.3348,-2.6279,-1.3431;-4.1907,-1.9142,.6985;4.7021,-.0241,.2853;-1.8046,2.5605,.4382;-2.6022,2.9884,-1.0588;-2.184,.7007,-1.8246;4.2763,1.2034,2.4111;3.9622,2.6865,1.5044;5.5702,1.9633,1.4882;5.5013,1.9006,-1.0789;3.8745,2.5804,-1.0872;4.2048,1.0396,-1.8977;-.3014,3.8823,-1.0679;.3697,2.2797,-.7583;-.4127,2.6312,-2.2984;.4223,.2296,.6765;-.0207,-3.5447,-.8694;1.4021,-2.7061,-1.5085;-.1685,-2.5524,-2.309;-5.248,-2.0063,.4631;-3.683,-2.8408,.4269;-4.0769,-1.7435,1.7702; 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 1625.1537367661 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 3.968e-05 Time for diagonalization 0.275 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.147 sec Total time needed 0.426 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:-1.9742,.3614,2.0997;-2.2627,-.1761,.2849;-1.3529,-1.4405,-.2511;2.7439,.6333,.375;-3.692,-.8158,-.0546;2.93,-1.1776,-.9278;-2.0765,.981,-.8611;4.1463,.9169,.2684;-1.7921,2.3884,-.6372;-.0132,-1.4582,-.4888;4.5036,1.7396,1.4902;4.4412,1.6498,-1.0279;-.4572,2.8147,-1.2238;.8124,-.5275,.0096;2.2537,-.4396,-.2551;.3348,-2.6279,-1.3431;-4.1907,-1.9142,.6985;4.7021,-.0241,.2853;-1.8046,2.5605,.4382;-2.6022,2.9884,-1.0588;-2.184,.7007,-1.8246;4.2763,1.2034,2.4111;3.9622,2.6865,1.5044;5.5702,1.9633,1.4882;5.5013,1.9006,-1.0789;3.8745,2.5804,-1.0872;4.2048,1.0396,-1.8977;-.3014,3.8823,-1.0679;.3697,2.2797,-.7583;-.4127,2.6312,-2.2984;.4223,.2296,.6765;-.0207,-3.5447,-.8694;1.4021,-2.7061,-1.5085;-.1685,-2.5524,-2.309;-5.248,-2.0063,.4631;-3.683,-2.8408,.4269;-4.0769,-1.7435,1.7702; 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:-1.9742,.3614,2.0997;-2.2627,-.1761,.2849;-1.3529,-1.4405,-.2511;2.7439,.6333,.375;-3.692,-.8158,-.0546;2.93,-1.1776,-.9278;-2.0765,.981,-.8611;4.1463,.9169,.2684;-1.7921,2.3884,-.6372;-.0132,-1.4582,-.4888;4.5036,1.7396,1.4902;4.4412,1.6498,-1.0279;-.4572,2.8147,-1.2238;.8124,-.5275,.0096;2.2537,-.4396,-.2551;.3348,-2.6279,-1.3431;-4.1907,-1.9142,.6985;4.7021,-.0241,.2853;-1.8046,2.5605,.4382;-2.6022,2.9884,-1.0588;-2.184,.7007,-1.8246;4.2763,1.2034,2.4111;3.9622,2.6865,1.5044;5.5702,1.9633,1.4882;5.5013,1.9006,-1.0789;3.8745,2.5804,-1.0872;4.2048,1.0396,-1.8977;-.3014,3.8823,-1.0679;.3697,2.2797,-.7583;-.4127,2.6312,-2.2984;.4223,.2296,.6765;-.0207,-3.5447,-.8694;1.4021,-2.7061,-1.5085;-.1685,-2.5524,-2.309;-5.248,-2.0063,.4631;-3.683,-2.8408,.4269;-4.0769,-1.7435,1.7702; 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48.9571 49.2313 49.5069 49.8428 49.9013 50.4367 50.7346 50.8134 51.4751 51.6432 52.3008 52.8216 53.4153 53.7329 53.8758 54.0154 54.4071 55.0751 55.1511 55.4851 55.7665 56.1240 56.3830 56.4710 57.1764 57.5567 57.7520 58.0574 58.3082 58.3582 58.5875 58.9552 59.1980 59.4000 59.5573 59.7725 60.3565 60.6443 60.9027 61.1870 61.2421 61.7146 62.1557 62.1867 62.8193 62.9515 63.0668 63.4324 63.7723 64.2375 64.4263 64.6832 64.8663 65.6545 65.8628 66.7604 66.9814 67.1809 67.9069 68.3163 68.9657 69.1667 69.4265 69.8497 70.2522 70.4042 70.6619 70.8322 70.9783 71.2918 71.3599 71.6938 71.9269 72.0368 72.3082 72.4297 72.5863 72.8176 72.9752 73.3600 73.8224 74.0031 74.4052 74.8808 75.3168 75.7217 75.9173 76.0865 76.2490 76.4688 77.1412 77.3705 77.8286 77.9724 78.5136 78.5499 78.6340 78.7527 78.9907 79.1427 79.2412 79.3969 79.5200 79.7514 79.9182 80.0156 80.2787 80.5674 80.6912 80.9443 81.0542 81.3887 81.4621 81.7301 81.7489 81.8801 82.0413 82.2054 82.3883 82.6537 82.8446 83.2301 83.4524 83.8295 83.8777 84.0120 84.2945 84.5456 84.6116 84.7273 84.9583 85.2187 85.4538 85.6538 85.7362 85.9813 86.0813 86.2133 86.6756 86.8828 87.0856 87.1584 87.1996 87.4271 87.7179 87.7882 88.2257 88.3511 88.4876 88.6567 88.7472 88.9095 88.9660 89.3858 89.7938 89.8264 89.8783 90.2447 90.4405 90.8314 90.9742 91.2607 91.4972 91.6989 92.1967 92.4575 92.7124 92.9787 93.2628 93.2926 93.5582 93.7927 94.0457 94.2789 94.4886 94.7749 94.9167 95.4534 95.6081 95.7172 96.1017 96.4547 96.6729 96.8608 97.1715 97.3359 97.4637 97.6551 97.8213 97.9483 98.1537 98.2349 98.3390 98.6075 98.8600 99.2300 99.3745 99.7986 100.0950 100.1870 100.4098 100.5261 100.6181 100.8376 101.0450 101.1953 101.3160 101.5031 101.6947 101.9627 102.2088 102.4474 102.5569 102.7247 103.1402 103.4779 103.9313 104.3654 104.7544 104.9893 105.3656 105.4679 105.7873 105.8395 105.8935 106.1916 106.3508 106.7414 107.1541 107.3509 107.6006 107.6520 107.8457 108.2725 108.4268 108.7327 109.0440 109.2959 109.6642 109.8336 110.0305 110.2073 110.3661 110.6350 110.9084 111.2391 111.4017 111.5154 111.8141 111.9697 112.3544 112.4172 112.5216 112.7352 112.9272 113.0224 113.2913 113.4584 113.8121 113.9348 114.0192 114.0556 114.2730 114.6284 114.7767 114.8261 114.9409 115.1421 115.3213 115.5083 115.6719 116.1685 116.1885 116.5324 116.7246 117.1462 117.2732 117.6828 117.8101 118.2314 118.3578 118.6850 119.1155 119.7183 120.0925 120.2988 120.4255 120.5376 120.7253 120.8723 121.0904 121.4978 121.6441 122.0847 122.6965 123.1685 123.4069 123.7243 123.9482 124.8782 125.0879 125.4572 125.7150 125.9077 126.2197 126.6751 126.7922 126.8153 127.0944 127.7495 128.0189 128.1953 128.4731 128.8531 129.1464 130.7601 130.8248 130.9426 131.5075 131.6786 132.0805 132.2932 132.5960 132.6926 132.8336 133.0924 133.4025 134.2121 134.3634 134.8625 135.0595 135.1865 135.8649 136.2476 136.5455 136.8300 137.0506 137.3342 137.7329 137.9785 138.7002 139.0017 139.2136 139.2686 139.8697 140.8343 141.2185 141.3033 141.7755 142.1089 142.3142 142.4651 142.5459 143.3556 143.5078 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