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 53 O O 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 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 H H 1 1 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 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 4 4 346.22839999999974 AuxInfo=1/0/N:27,25,23,17,26,24,22,10,11,8,9,19,21,18,12,16,14,13,15,20,7,6,3,5,1,4,2/E:(8,9)(10,11)/CRV:6.3,7.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:54nOOO1OO1NCCCCCCC3C3C3C3CC3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s8;s9;s1s10s11;s2s7;s13;s3s6s14;s14;s1;s16;s16;s2s4s5;s19;s18;s18;s21s22;s21;s4;s26;s8;s8;s9;s9;s10;s10;s11;s11;s12;s6;s17;s17;s17;s19;s22;s23;s23;s23;s24;s25;s25;s25;s26;s26;s27;s27;s27;/rC:5.2574,.3327,-.2105;.4138,1.0402,-.6817;-.3085,-3.5109,.4113;-1.0175,1.6273,.8883;-1.0168,2.6758,-1.1021;1.5428,-2.1547,.3186;1.8969,-.801,-.0392;2.6164,-.1059,1.1323;2.7817,-.7877,-1.2993;3.2193,1.2495,.778;3.3852,.5757,-1.624;4.1389,1.1618,-.439;.5154,-.2442,-.2727;-.4537,-1.1461,-.0951;.2103,-2.4323,.2467;-1.8997,-.9582,-.2562;6.2131,.8561,.6639;-2.7898,-1.2146,.797;-2.3781,-.4477,-1.4584;-.6224,1.8471,-.3458;-3.7261,-.1662,-1.6589;-4.135,-.9431,.5877;-2.3215,-1.7394,2.1211;-4.6001,-.4266,-.6138;-4.1958,.4009,-2.9656;-2.2217,2.2947,1.2999;-2.4479,1.9866,2.7582;3.4185,-.7731,1.4593;1.9274,-.0175,1.9751;2.2081,-1.1689,-2.1471;3.5972,-1.4966,-1.1324;2.4411,1.9851,.5678;3.7576,1.6391,1.6458;4.0669,.4729,-2.471;2.6124,1.2805,-1.9338;4.4796,2.1766,-.6987;2.2284,-2.8865,.3991;5.8681,.9103,1.7033;7.0816,.1986,.6362;6.5382,1.8618,.3673;-1.6791,-.2699,-2.2683;-4.8391,-1.1303,1.3898;-3.0783,-1.5866,2.8906;-2.1091,-2.8066,2.0683;-1.4063,-1.2443,2.4493;-5.6576,-.2227,-.7329;-4.0421,-.3051,-3.7833;-5.2571,.6447,-2.9388;-3.6513,1.3121,-3.217;-3.0497,1.931,.6874;-2.1193,3.3686,1.1341;-1.6242,2.34,3.3781;-2.5771,.919,2.9261;-3.3554,2.489,3.0919; 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 1620 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 200 Dim 1215 ENuc 2727.6793294800 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 3.955e-06 Time for diagonalization 0.331 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.239 sec Total time needed 0.579 sec 8 8 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 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 1 1 346.22839999999974 AuxInfo=1/0/N:27,25,23,17,26,24,22,10,11,8,9,19,21,18,12,16,14,13,15,20,7,6,3,5,1,4,2/E:(8,9)(10,11)/CRV:6.3,7.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:54nOOO1OO1NCCCCCCC3C3C3C3CC3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s8;s9;s1s10s11;s2s7;s13;s3s6s14;s14;s1;s16;s16;s2s4s5;s19;s18;s18;s21s22;s21;s4;s26;s8;s8;s9;s9;s10;s10;s11;s11;s12;s6;s17;s17;s17;s19;s22;s23;s23;s23;s24;s25;s25;s25;s26;s26;s27;s27;s27;/rC:5.2574,.3327,-.2105;.4138,1.0402,-.6817;-.3085,-3.5109,.4113;-1.0175,1.6273,.8883;-1.0168,2.6758,-1.1021;1.5428,-2.1547,.3186;1.8969,-.801,-.0392;2.6164,-.1059,1.1323;2.7817,-.7877,-1.2993;3.2193,1.2495,.778;3.3852,.5757,-1.624;4.1389,1.1618,-.439;.5154,-.2442,-.2727;-.4537,-1.1461,-.0951;.2103,-2.4323,.2467;-1.8997,-.9582,-.2562;6.2131,.8561,.6639;-2.7898,-1.2146,.797;-2.3781,-.4477,-1.4584;-.6224,1.8471,-.3458;-3.7261,-.1662,-1.6589;-4.135,-.9431,.5877;-2.3215,-1.7394,2.1211;-4.6001,-.4266,-.6138;-4.1958,.4009,-2.9656;-2.2217,2.2947,1.2999;-2.4479,1.9866,2.7582;3.4185,-.7731,1.4593;1.9274,-.0175,1.9751;2.2081,-1.1689,-2.1471;3.5972,-1.4966,-1.1324;2.4411,1.9851,.5678;3.7576,1.6391,1.6458;4.0669,.4729,-2.471;2.6124,1.2805,-1.9338;4.4796,2.1766,-.6987;2.2284,-2.8865,.3991;5.8681,.9103,1.7033;7.0816,.1986,.6362;6.5382,1.8618,.3673;-1.6791,-.2699,-2.2683;-4.8391,-1.1303,1.3898;-3.0783,-1.5866,2.8906;-2.1091,-2.8065,2.0683;-1.4063,-1.2443,2.4493;-5.6576,-.2227,-.7329;-4.0421,-.3051,-3.7833;-5.2571,.6447,-2.9388;-3.6513,1.3121,-3.217;-3.0497,1.931,.6874;-2.1193,3.3686,1.1341;-1.6242,2.34,3.3781;-2.5771,.919,2.9261;-3.3554,2.489,3.0919; 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 4 346.22839999999974 AuxInfo=1/0/N:27,25,23,17,26,24,22,10,11,8,9,19,21,18,12,16,14,13,15,20,7,6,3,5,1,4,2/E:(8,9)(10,11)/CRV:6.3,7.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,20.3,23.1,24.1/rA:54nOOO1OO1NCCCCCCC3C3C3C3CC3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s7;s8;s9;s1s10s11;s2s7;s13;s3s6s14;s14;s1;s16;s16;s2s4s5;s19;s18;s18;s21s22;s21;s4;s26;s8;s8;s9;s9;s10;s10;s11;s11;s12;s6;s17;s17;s17;s19;s22;s23;s23;s23;s24;s25;s25;s25;s26;s26;s27;s27;s27;/rC:5.2574,.3327,-.2105;.4138,1.0402,-.6817;-.3085,-3.5109,.4113;-1.0175,1.6273,.8883;-1.0168,2.6758,-1.1021;1.5428,-2.1547,.3186;1.8969,-.801,-.0392;2.6164,-.1059,1.1323;2.7817,-.7877,-1.2993;3.2193,1.2495,.778;3.3852,.5757,-1.624;4.1389,1.1618,-.439;.5154,-.2442,-.2727;-.4537,-1.1461,-.0951;.2103,-2.4323,.2467;-1.8997,-.9582,-.2562;6.2131,.8561,.6639;-2.7898,-1.2146,.797;-2.3781,-.4477,-1.4584;-.6224,1.8471,-.3458;-3.7261,-.1662,-1.6589;-4.135,-.9431,.5877;-2.3215,-1.7394,2.1211;-4.6001,-.4266,-.6138;-4.1958,.4009,-2.9656;-2.2217,2.2947,1.2999;-2.4479,1.9866,2.7582;3.4185,-.7731,1.4593;1.9274,-.0175,1.9751;2.2081,-1.1689,-2.1471;3.5972,-1.4966,-1.1324;2.4411,1.9851,.5678;3.7576,1.6391,1.6458;4.0669,.4729,-2.471;2.6124,1.2805,-1.9338;4.4796,2.1766,-.6987;2.2284,-2.8865,.3991;5.8681,.9103,1.7033;7.0816,.1986,.6362;6.5382,1.8618,.3673;-1.6791,-.2699,-2.2683;-4.8391,-1.1303,1.3898;-3.0783,-1.5866,2.8906;-2.1091,-2.8066,2.0683;-1.4063,-1.2443,2.4493;-5.6576,-.2227,-.7329;-4.0421,-.3051,-3.7833;-5.2571,.6447,-2.9388;-3.6513,1.3121,-3.217;-3.0497,1.931,.6874;-2.1193,3.3686,1.1341;-1.6242,2.34,3.3781;-2.5771,.919,2.9261;-3.3554,2.489,3.0919; 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39.6529 39.7029 39.7552 39.9861 40.1864 40.2242 40.4474 40.5650 40.6808 40.8053 40.9159 40.9601 41.0654 41.1730 41.2222 41.4102 41.4844 41.5565 41.7430 41.8512 41.9316 42.0731 42.3364 42.4872 42.5563 42.5861 42.7380 42.8485 42.9567 43.0404 43.2081 43.3452 43.4492 43.5345 43.6204 43.7199 43.9359 44.2649 44.3968 44.4353 44.5098 44.6039 44.6733 44.8163 44.8942 45.0822 45.2189 45.2596 45.3753 45.6212 45.7891 45.8244 46.0292 46.2048 46.3237 46.4118 46.5551 46.6949 46.8999 46.9720 47.0720 47.3157 47.4459 47.6914 47.9043 48.0621 48.1762 48.4083 48.6039 48.7684 48.9126 49.0274 49.1735 49.3994 49.4305 49.5295 49.7402 49.7885 50.1093 50.2239 50.4421 50.6682 50.9995 51.3186 51.4723 51.7330 52.0575 52.3701 52.5949 52.6837 52.7986 53.0602 53.2170 53.4434 53.5610 53.8749 54.0786 54.3029 54.5085 54.6479 54.7805 55.0561 55.5026 55.6254 55.7871 55.9631 56.4474 56.6004 57.0325 57.2572 57.3140 57.4659 57.5777 57.7666 58.0312 58.0915 58.6614 58.7434 58.9001 59.0651 59.1865 59.3664 59.6763 59.9315 60.1193 60.4420 60.5038 60.6262 60.7646 61.0552 61.1372 61.5079 61.5695 61.7781 62.0742 62.0934 62.4867 62.7291 63.0746 63.1263 63.2977 63.4744 63.6718 63.8282 64.4019 64.4918 64.6374 64.7739 65.0024 65.2183 65.3878 65.6333 65.7376 66.0435 66.3448 66.5187 66.7832 66.8898 67.2422 67.3582 67.5625 67.9968 68.3404 68.5378 68.9574 68.9607 69.3143 69.4291 69.5416 69.9277 70.2017 70.4914 71.0495 71.1460 71.1821 71.2863 71.3573 71.5974 71.8055 72.0210 72.0983 72.1887 72.4296 72.5676 72.7296 72.9997 73.1334 73.4216 73.4676 73.5374 73.9149 74.1179 74.6287 74.8767 74.9668 75.2383 75.3873 75.6000 75.7430 75.9533 76.0591 76.4031 76.6155 76.6731 76.8590 77.1843 77.1917 77.4156 77.5852 77.6053 77.8416 77.9444 78.0298 78.3816 78.4343 78.5350 78.6563 78.7336 78.8688 78.9403 79.2102 79.3346 79.5640 79.6453 79.7048 79.9360 80.0033 80.1249 80.2497 80.4072 80.5561 80.6980 80.7467 81.0048 81.0768 81.1217 81.3567 81.4552 81.5445 81.6990 81.9732 82.0970 82.1427 82.3012 82.4533 82.6752 82.8615 82.9872 83.0579 83.1767 83.3080 83.3639 83.5224 83.6852 83.7652 83.8562 83.9342 84.0657 84.1727 84.3126 84.4678 84.5764 84.6865 84.8581 84.9818 85.0767 85.2362 85.3788 85.6315 85.7265 85.8857 85.9762 86.1152 86.3340 86.4434 86.6787 86.7171 86.8266 87.0165 87.0510 87.0994 87.2366 87.2972 87.3828 87.5689 87.6299 87.8012 87.9362 88.0962 88.1914 88.2727 88.4030 88.4888 88.6168 88.7898 88.9054 89.0485 89.2214 89.2435 89.4538 89.5605 89.7384 89.8165 89.8620 89.9594 90.1044 90.2888 90.4141 90.4468 90.6278 90.8445 90.8693 91.0440 91.2552 91.3717 91.4816 91.5190 91.7011 91.7757 91.9840 92.0123 92.1213 92.3687 92.4555 92.5731 92.6464 93.0203 93.0791 93.2282 93.3599 93.4720 93.5212 93.6668 93.7069 93.8052 94.0051 94.0875 94.1244 94.3358 94.4520 94.5176 94.7265 94.8775 95.0637 95.1903 95.2486 95.3323 95.5256 95.5921 95.7521 95.8768 95.9459 96.1880 96.2629 96.3463 96.5587 96.6235 96.9795 97.0047 97.1885 97.4134 97.4492 97.5237 97.6355 97.7010 97.8284 98.0573 98.1938 98.3226 98.4620 98.4982 98.7101 98.7659 98.9786 98.9968 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