Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 S O N N 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 1 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 172.16339999999997 AuxInfo=1/0/N:12,8,9,11,5,7,6,10,4,3,2,1/E:(2,3)/CRV:8.3,11.1/rA:30nSO1NNCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1s2s4;s1;s11;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s4;s11;s11;s12;s12;s12;/rC:-2.1057,.4853,-1.1286;-1.5465,-1.7063,.2646;2.7618,.7358,-.0126;.1655,-.7847,-.9012;1.7097,-1.2855,.9827;2.0145,.2025,1.1109;1.192,-1.6712,-.4014;2.7828,2.1805,.003;4.1013,.2004,-.092;-1.1078,-.8506,-.4647;-3.6567,.1838,-.2414;-3.643,.6807,1.1911;2.5917,-1.8927,1.2043;.9671,-1.548,1.7386;2.5247,.3882,2.072;1.0677,.7462,1.1638;.8038,-2.6891,-.3848;2.0028,-1.6519,-1.129;1.7642,2.5713,-.0039;3.2864,2.5571,-.8885;3.2977,2.6031,.8803;4.0834,-.8847,-.1937;4.7189,.4424,.7878;4.6082,.598,-.9722;.4859,.0527,-1.3605;-4.4167,.6996,-.8298;-3.8728,-.8824,-.2917;-4.6163,.5132,1.6556;-2.8988,.1493,1.7805;-3.4259,1.7469,1.2396; 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 788 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 104 Dim 635 ENuc 861.4989095952 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 7.126e-05 Time for diagonalization 0.149 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.072 sec Total time needed 0.223 sec 16 8 7 7 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 1 172.16339999999997 AuxInfo=1/0/N:12,8,9,11,5,7,6,10,4,3,2,1/E:(2,3)/CRV:8.3,11.1/rA:30nSO1NNCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1s2s4;s1;s11;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s4;s11;s11;s12;s12;s12;/rC:-2.1057,.4853,-1.1286;-1.5465,-1.7063,.2646;2.7618,.7358,-.0126;.1655,-.7847,-.9012;1.7097,-1.2855,.9827;2.0145,.2025,1.1109;1.192,-1.6712,-.4014;2.7828,2.1805,.003;4.1013,.2004,-.092;-1.1078,-.8506,-.4647;-3.6567,.1838,-.2414;-3.643,.6807,1.1911;2.5917,-1.8927,1.2043;.9671,-1.548,1.7386;2.5247,.3882,2.072;1.0677,.7462,1.1638;.8038,-2.6891,-.3848;2.0028,-1.6519,-1.129;1.7642,2.5713,-.0039;3.2864,2.5571,-.8885;3.2977,2.6031,.8803;4.0834,-.8847,-.1937;4.7189,.4424,.7878;4.6082,.598,-.9722;.4859,.0527,-1.3605;-4.4167,.6996,-.8298;-3.8728,-.8824,-.2917;-4.6163,.5132,1.6556;-2.8988,.1493,1.7805;-3.4259,1.7469,1.2396; 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 4 172.16339999999997 AuxInfo=1/0/N:12,8,9,11,5,7,6,10,4,3,2,1/E:(2,3)/CRV:8.3,11.1/rA:30nSO1NNCCCCCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1s2s4;s1;s11;s5;s5;s6;s6;s7;s7;s8;s8;s8;s9;s9;s9;s4;s11;s11;s12;s12;s12;/rC:-2.1057,.4853,-1.1286;-1.5465,-1.7063,.2646;2.7618,.7358,-.0126;.1655,-.7847,-.9012;1.7097,-1.2855,.9827;2.0145,.2025,1.1109;1.192,-1.6712,-.4014;2.7828,2.1805,.003;4.1013,.2004,-.092;-1.1078,-.8506,-.4647;-3.6567,.1838,-.2414;-3.643,.6807,1.1911;2.5917,-1.8927,1.2043;.9671,-1.548,1.7386;2.5247,.3882,2.072;1.0677,.7462,1.1638;.8038,-2.6891,-.3848;2.0028,-1.6519,-1.129;1.7642,2.5713,-.0039;3.2864,2.5571,-.8885;3.2977,2.6031,.8803;4.0834,-.8847,-.1937;4.7189,.4424,.7878;4.6082,.598,-.9722;.4859,.0527,-1.3605;-4.4167,.6996,-.8298;-3.8728,-.8824,-.2917;-4.6163,.5132,1.6556;-2.8988,.1493,1.7805;-3.4259,1.7469,1.2396; -898.69282219 861.49890960 -1760.19173178 -2939.33002486 1179.13829308 -1794.39415014 895.70132796 2.00333983 52.000061992193 52.000061992193 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17.4534 17.7122 18.0593 18.2525 18.3264 18.9451 19.2314 19.5011 19.6220 19.9495 20.0434 20.4370 20.7929 21.1182 21.5434 21.8582 21.9276 22.3363 22.4710 22.9228 23.2140 23.5403 23.9834 24.2210 24.3912 24.7742 25.0344 25.3409 25.6099 25.8986 26.0540 26.1746 26.5432 26.8190 27.3837 27.5121 27.5984 27.9289 28.1831 28.3780 28.5272 29.0121 29.0488 29.1616 29.3984 29.6499 29.8339 29.8633 30.2504 30.4320 30.6265 30.8393 30.9579 31.3876 31.6151 31.9036 32.2024 32.4060 32.5455 32.6770 32.9474 33.1297 33.2584 33.4160 33.7156 33.9044 34.1620 34.5652 34.7523 35.1745 35.3830 35.5472 35.8073 36.0714 36.2031 36.3389 36.5746 36.8929 37.2432 37.9775 38.2341 38.4060 38.5712 38.9187 39.4350 39.8348 39.8888 40.1164 40.4641 40.5964 40.8400 41.2339 41.4304 41.6319 41.7811 41.8055 41.9337 41.9776 42.3199 42.4264 42.6555 42.9133 43.0735 43.2264 43.4708 43.7940 43.9345 44.0984 44.3534 44.4998 44.7398 44.9970 45.1550 45.4859 45.7132 45.7835 45.9827 46.5087 46.6879 46.8861 47.3499 47.5057 47.7532 48.0241 48.0942 48.3834 48.7927 48.9786 49.5061 49.8796 50.2916 50.3635 50.7912 51.7692 52.0073 52.3015 52.6774 53.0684 53.2734 53.4225 54.0220 54.3544 54.6479 55.1503 55.5987 56.0971 57.0964 57.9989 58.1688 58.7435 59.1045 59.5400 59.7902 60.0058 60.2517 60.4332 60.7169 61.1546 61.8161 62.0928 62.5462 63.2722 63.6781 64.4892 64.8673 65.0601 65.6821 66.5656 67.1743 67.7270 68.1616 68.7010 69.9218 70.0328 71.1507 71.2214 71.3760 71.5732 72.1344 72.1747 72.4982 72.5626 73.2368 73.3583 73.6597 73.7600 73.8694 74.1223 74.5787 74.6492 75.0326 75.5705 76.0245 76.5690 76.8078 77.4412 77.7393 78.0926 78.6101 78.8849 79.0016 79.1667 79.4374 79.5751 80.0992 80.2738 80.4317 80.6236 81.1284 81.4028 81.6276 81.9372 82.1059 82.4498 82.8003 83.0726 83.3938 83.6209 83.9687 84.3384 84.5434 84.9248 85.0836 85.3323 85.5414 85.9210 85.9624 86.1235 86.2005 86.7691 86.8982 87.0624 87.1441 87.6090 87.7391 87.8406 88.0360 88.0672 88.5372 88.6862 88.9921 89.2964 89.6025 89.7601 89.9407 90.1227 90.5078 90.7836 91.0038 91.4059 91.8538 92.1933 92.3157 92.6138 92.9231 93.0147 93.1860 93.5337 93.9152 94.0603 94.2938 94.6458 95.0766 95.6503 95.8177 96.0620 96.1942 96.4082 96.6047 96.9704 97.2388 97.4135 97.8361 98.0101 98.3847 98.4828 98.9558 99.3222 99.7299 99.9003 100.0489 100.1932 100.5207 100.7125 100.9576 101.2970 101.4175 101.6081 101.9864 102.0520 102.2039 102.5364 102.6688 103.1388 103.3157 103.4636 104.0513 104.2162 104.7029 105.0973 105.3165 105.5630 105.8545 105.8701 106.2594 106.6296 106.7301 106.9806 107.3752 107.6010 107.8394 108.3219 108.5523 108.9005 109.0232 109.1302 109.6641 110.0707 110.2274 110.5001 110.7310 111.1452 111.2428 111.4486 111.7943 112.0314 112.4397 112.9684 113.0458 113.3310 113.6263 113.7859 113.8121 114.1815 114.6697 114.7518 114.8658 115.2971 115.3945 115.7050 115.9312 116.1780 116.4623 116.6487 117.2864 117.4413 117.8071 118.1385 118.3774 118.5526 118.8290 118.9631 119.0538 119.4469 119.5679 119.7636 119.9602 120.3990 120.5831 121.2583 121.3829 121.6605 122.1731 122.3806 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