Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O N 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 1 1 1 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 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 350.26169999999973 AuxInfo=1/0/N:13,14,8,9,28,26,27,21,19,24,25,22,10,18,17,12,16,23,20,6,15,7,11,5,4,2,3,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,23.3,25.1,26.1/rA:53nOO1ON1CCCCCC3C3C3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s12;s12;s1;s15;s4s15;s16;s16;s3s18;s19;s20s21;s3;s23;s23;s24;s25;s26s27;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:-1.1623,1.8748,.659;.3549,1.7686,-.985;-.3629,-3.1108,-1.4751;-4.4562,2.1531,.4536;2.3423,2.1835,1.4084;2.1744,3.4676,.6553;.9463,2.7184,1.1294;2.8661,.9776,.6663;2.7844,2.2207,2.8519;2.4859,4.786,1.2419;.0631,2.0796,.1385;3.2728,5.7263,.7143;4,5.5975,-.5894;3.4925,7.0299,1.4223;-2.1056,1.1927,-.1619;-2.0271,-.2981,.0624;-3.4177,1.7367,.1945;-1.2787,-1.069,-.8141;-2.6487,-.8878,1.1573;-1.1459,-2.4348,-.5945;-2.5123,-2.2492,1.3627;-1.762,-3.032,.498;-.5085,-4.4642,-1.6143;-1.7134,-5.0149,-2.0311;.5946,-5.2685,-1.3787;-1.807,-6.3863,-2.206;.491,-6.6393,-1.5668;-.7085,-7.2027,-1.974;2.348,3.3738,-.4112;.4305,3.125,1.9922;3.9541,.9479,.7485;2.4777,.0531,1.0976;2.6147,.9842,-.3911;2.4924,1.3021,3.3631;3.8705,2.3072,2.9128;2.359,3.0549,3.4078;2.0186,5.0051,2.1976;3.8513,4.6399,-1.0831;3.6892,6.3819,-1.284;5.075,5.7247,-.4404;2.9485,7.0834,2.3644;4.5525,7.1871,1.6366;3.1724,7.8714,.8026;-1.9287,1.4203,-1.2174;-.7838,-.618,-1.6644;-3.2431,-.2943,1.8398;-2.9943,-2.7147,2.2119;-1.6617,-4.0936,.6797;-2.567,-4.3765,-2.221;1.5258,-4.819,-1.06;-2.7438,-6.8177,-2.5327;1.3531,-7.268,-1.388;-.7869,-8.272,-2.1156; 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 1647 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 200 Dim 1218 ENuc 2403.8401926268 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 1 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 6.807e-06 Time for diagonalization 0.336 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.275 sec Total time needed 0.625 sec 8 8 8 7 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 1 350.26169999999973 AuxInfo=1/0/N:13,14,8,9,28,26,27,21,19,24,25,22,10,18,17,12,16,23,20,6,15,7,11,5,4,2,3,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,23.3,25.1,26.1/rA:53nOO1ON1CCCCCC3C3C3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s12;s12;s1;s15;s4s15;s16;s16;s3s18;s19;s20s21;s3;s23;s23;s24;s25;s26s27;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:-1.1623,1.8748,.659;.3549,1.7686,-.985;-.3629,-3.1108,-1.4751;-4.4562,2.1531,.4536;2.3423,2.1835,1.4084;2.1744,3.4676,.6553;.9463,2.7184,1.1294;2.8661,.9776,.6663;2.7844,2.2207,2.8519;2.4859,4.786,1.2419;.0631,2.0796,.1385;3.2728,5.7263,.7143;4,5.5975,-.5894;3.4925,7.0299,1.4223;-2.1056,1.1927,-.1619;-2.0271,-.2981,.0624;-3.4177,1.7367,.1945;-1.2787,-1.069,-.8141;-2.6487,-.8878,1.1573;-1.1459,-2.4348,-.5945;-2.5123,-2.2492,1.3627;-1.762,-3.032,.498;-.5085,-4.4642,-1.6143;-1.7134,-5.0149,-2.0311;.5946,-5.2685,-1.3787;-1.807,-6.3863,-2.206;.491,-6.6393,-1.5668;-.7085,-7.2027,-1.974;2.348,3.3738,-.4112;.4305,3.125,1.9922;3.9541,.9479,.7485;2.4777,.0531,1.0976;2.6147,.9842,-.3911;2.4924,1.3021,3.3631;3.8705,2.3072,2.9128;2.359,3.0549,3.4078;2.0186,5.0051,2.1976;3.8513,4.6399,-1.0831;3.6892,6.3819,-1.284;5.075,5.7247,-.4404;2.9485,7.0834,2.3644;4.5525,7.1871,1.6366;3.1724,7.8714,.8026;-1.9287,1.4203,-1.2174;-.7838,-.618,-1.6644;-3.2431,-.2943,1.8398;-2.9943,-2.7147,2.2119;-1.6617,-4.0936,.6797;-2.567,-4.3766,-2.221;1.5258,-4.819,-1.06;-2.7438,-6.8177,-2.5327;1.3531,-7.268,-1.388;-.7869,-8.272,-2.1156; 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 4 350.26169999999973 AuxInfo=1/0/N:13,14,8,9,28,26,27,21,19,24,25,22,10,18,17,12,16,23,20,6,15,7,11,5,4,2,3,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,23.3,25.1,26.1/rA:53nOO1ON1CCCCCC3C3C3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s12;s12;s1;s15;s4s15;s16;s16;s3s18;s19;s20s21;s3;s23;s23;s24;s25;s26s27;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:-1.1623,1.8748,.659;.3549,1.7686,-.985;-.3629,-3.1108,-1.4751;-4.4562,2.1531,.4536;2.3423,2.1835,1.4084;2.1744,3.4676,.6553;.9463,2.7184,1.1294;2.8661,.9776,.6663;2.7844,2.2207,2.8519;2.4859,4.786,1.2419;.0631,2.0796,.1385;3.2728,5.7263,.7143;4,5.5975,-.5894;3.4925,7.0299,1.4223;-2.1056,1.1927,-.1619;-2.0271,-.2981,.0624;-3.4177,1.7367,.1945;-1.2787,-1.069,-.8141;-2.6487,-.8878,1.1573;-1.1459,-2.4348,-.5945;-2.5123,-2.2492,1.3627;-1.762,-3.032,.498;-.5085,-4.4642,-1.6143;-1.7134,-5.0149,-2.0311;.5946,-5.2685,-1.3787;-1.807,-6.3863,-2.206;.491,-6.6393,-1.5668;-.7085,-7.2027,-1.974;2.348,3.3738,-.4112;.4305,3.125,1.9922;3.9541,.9479,.7485;2.4777,.0531,1.0976;2.6147,.9842,-.3911;2.4924,1.3021,3.3631;3.8705,2.3072,2.9128;2.359,3.0549,3.4078;2.0186,5.0051,2.1976;3.8513,4.6399,-1.0831;3.6892,6.3819,-1.284;5.075,5.7247,-.4404;2.9485,7.0834,2.3644;4.5525,7.1871,1.6366;3.1724,7.8714,.8026;-1.9287,1.4203,-1.2174;-.7838,-.618,-1.6644;-3.2431,-.2943,1.8398;-2.9943,-2.7147,2.2119;-1.6617,-4.0936,.6797;-2.567,-4.3765,-2.221;1.5258,-4.819,-1.06;-2.7438,-6.8177,-2.5327;1.3531,-7.268,-1.388;-.7869,-8.272,-2.1156; 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36.7908 36.9018 37.1086 37.2452 37.3808 37.5417 37.5590 37.6362 37.7108 37.7941 37.9213 38.0045 38.1939 38.4048 38.5380 38.5962 38.6989 38.7854 38.9507 38.9819 39.1447 39.2780 39.3014 39.3635 39.4392 39.6326 39.8795 40.0009 40.0895 40.1504 40.4116 40.5545 40.6661 40.7510 40.8050 40.9757 41.1275 41.3215 41.3959 41.4922 41.6077 41.8326 41.9696 42.0925 42.1171 42.2003 42.2684 42.4770 42.5936 42.6830 42.8613 42.9096 43.0122 43.1051 43.2119 43.4168 43.4585 43.5754 43.6756 43.7030 44.0132 44.1566 44.2851 44.3874 44.4442 44.5258 44.5878 44.7579 44.8885 45.1636 45.2256 45.3318 45.4909 45.5401 45.8048 45.8664 45.9857 46.1305 46.3465 46.3959 46.5221 46.6022 46.8044 46.8200 46.9012 47.0530 47.2160 47.4303 47.5214 47.7454 47.9819 48.0050 48.1101 48.1749 48.2996 48.6097 48.7805 48.8593 49.0676 49.2416 49.5032 49.5737 49.9474 50.0470 50.2295 50.4191 50.5966 50.9766 51.0924 51.4081 51.4671 51.6191 51.7835 52.1995 52.2930 52.4620 52.6009 52.7705 53.1539 53.3386 53.6260 53.7737 54.2139 54.5894 54.6851 54.8595 55.1669 55.2444 55.5642 55.6490 55.9583 56.1040 56.2983 56.5483 56.6235 56.7971 57.0444 57.3246 57.6462 57.9535 58.0293 58.2129 58.4280 58.6289 59.0395 59.1640 59.4411 59.4626 59.6154 59.7169 60.0734 60.2722 60.5836 60.7793 60.8053 61.4474 61.5754 61.7105 62.0833 62.1921 62.5793 62.6769 62.9793 63.2091 63.4057 63.8189 64.1256 64.2784 64.4405 64.5432 64.7590 64.9060 65.3305 65.5127 65.5909 65.7655 66.0031 66.1776 66.5333 66.6596 67.0006 67.1108 67.2881 67.4512 67.6686 67.7554 68.0649 68.1117 68.4774 69.1275 69.3763 69.4710 69.6783 70.0432 70.0812 70.2767 70.6185 70.7975 70.9855 71.3362 71.5049 71.9263 72.1137 72.1858 72.4324 72.5212 72.7322 72.9100 73.0708 73.2229 73.4918 73.8592 74.1875 74.2763 74.3903 74.5753 74.7033 74.7605 74.8471 75.0241 75.0698 75.2040 75.5113 75.6982 75.8935 76.2104 76.3569 76.5513 76.8211 76.9519 77.0468 77.1171 77.2631 77.2917 77.6320 77.7067 77.8544 77.9580 78.0629 78.2036 78.3952 78.6559 78.7091 78.8027 78.9776 79.0573 79.1128 79.1342 79.2154 79.3613 79.4293 79.4698 79.5868 79.8223 79.8534 79.9206 80.1735 80.2389 80.5059 80.6763 80.8149 80.8574 81.0538 81.1970 81.3464 81.5886 81.6111 81.7924 81.8516 82.0796 82.2018 82.2341 82.2820 82.4761 82.5686 82.5845 82.7440 82.8152 82.8424 83.1949 83.2520 83.4317 83.6218 83.6580 83.8663 83.9946 84.1845 84.3273 84.4603 84.5017 84.6064 84.6604 84.7102 84.8370 84.8751 85.1188 85.2118 85.3225 85.3447 85.4333 85.5030 85.6820 85.7099 85.8658 85.8705 86.0066 86.0305 86.2245 86.3294 86.4017 86.4862 86.6840 86.9508 87.0098 87.2375 87.3691 87.5552 87.5977 87.7279 87.9339 87.9864 88.0708 88.2898 88.4595 88.4911 88.5402 88.7114 88.7433 88.8497 89.0626 89.0731 89.2677 89.3709 89.3974 89.6153 89.6260 89.7291 89.8345 89.9449 90.0240 90.1799 90.4463 90.6911 90.9093 91.1170 91.2286 91.4075 91.4826 91.6238 91.7227 91.8632 92.0673 92.2069 92.3123 92.3661 92.4343 92.5206 92.6375 92.7743 92.9452 93.0787 93.1276 93.1619 93.2190 93.3001 93.4150 93.5037 93.5645 93.6911 93.9238 93.9940 94.1140 94.1551 94.3256 94.4980 94.5130 94.6270 94.7266 94.9082 95.0251 95.1373 95.2756 95.2940 95.5775 95.6276 95.8277 95.8817 96.1112 96.2406 96.4025 96.5402 96.6972 96.7356 96.8430 97.0927 97.1824 97.2058 97.3017 97.5299 97.5791 97.8278 97.8699 98.0640 98.2010 98.3497 98.4613 98.4874 98.5785 98.6409 98.8027 98.9395 99.0470 99.1715 99.4191 99.5457 99.6151 99.7870 99.8614 100.1568 100.2014 100.3339 100.4499 100.8821 100.9542 101.0721 101.1390 101.3085 101.6675 101.7607 101.8297 102.0013 102.0836 102.4126 102.6394 102.6929 102.8381 103.0192 103.2685 103.4666 103.9514 104.0375 104.2486 104.3570 104.4625 104.6903 104.8951 104.9454 105.0689 105.1982 105.3039 105.3319 105.4097 105.4916 105.5290 105.6472 105.7704 105.8309 106.2480 106.3356 106.3838 106.4430 106.5424 106.7166 106.8187 107.0420 107.1567 107.2546 107.3386 107.5098 107.8749 107.8797 108.1055 108.2803 108.3007 108.5970 108.6753 108.8910 109.0183 109.1186 109.2034 109.3491 109.4259 109.5956 109.7225 109.8985 110.1508 110.3334 110.4732 110.6428 110.7179 110.8170 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