Orca 4.2.1 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 30 31 32 S O N 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 1 2 3 4 4 4 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 5 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-3.1889,-.522,.0162;-.3737,1.8842,-.682;-1.6601,-.0088,-.5005;1.4685,-.6827,1.1619;.2265,-1.5643,1.2703;2.6657,-1.3625,.5064;-.3373,-2.0647,-.0565;3.8995,-.4678,.4156;-.7164,-.9641,-1.041;3.7647,.6722,-.5889;5.0082,1.5472,-.6513;-1.4138,1.3467,-.3635;-2.6078,1.9611,.2169;-3.595,1.0884,.4552;1.7554,-.3725,2.1715;1.2222,.2413,.6345;-.5528,-1.0142,1.8054;.4536,-2.436,1.8916;2.4082,-1.702,-.5028;2.913,-2.2671,1.0716;-1.208,-2.698,.1417;.3828,-2.7154,-.5592;4.7655,-1.078,.14;4.1258,-.0584,1.4065;-1.1269,-1.4045,-1.9541;.1564,-.3822,-1.3367;3.5657,.2512,-1.5796;2.8972,1.2925,-.3498;5.8914,.9654,-.9216;4.8998,2.3434,-1.3879;5.2093,2.0177,.3126;-2.6551,3.0192,.4202;-4.5676,1.2911,.8773; 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 Number of auxiliary basis functions 897 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 116 Dim 711 ENuc 1034.0093840462 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 4.532e-05 Time for diagonalization 0.088 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.165 sec Total time needed 0.254 sec 16 8 7 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 1 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-3.1889,-.522,.0162;-.3737,1.8842,-.682;-1.6601,-.0088,-.5005;1.4685,-.6827,1.1619;.2265,-1.5643,1.2703;2.6657,-1.3625,.5064;-.3373,-2.0647,-.0565;3.8995,-.4678,.4156;-.7164,-.9641,-1.041;3.7647,.6722,-.5889;5.0082,1.5472,-.6513;-1.4138,1.3467,-.3635;-2.6078,1.9611,.2169;-3.595,1.0884,.4552;1.7554,-.3725,2.1715;1.2222,.2413,.6345;-.5528,-1.0142,1.8054;.4536,-2.436,1.8916;2.4082,-1.702,-.5028;2.913,-2.2671,1.0716;-1.208,-2.698,.1417;.3828,-2.7154,-.5592;4.7655,-1.078,.14;4.1258,-.0584,1.4065;-1.1269,-1.4045,-1.9541;.1564,-.3822,-1.3367;3.5657,.2512,-1.5796;2.8972,1.2925,-.3498;5.8914,.9654,-.9216;4.8998,2.3434,-1.3879;5.2093,2.0177,.3126;-2.6551,3.0192,.4202;-4.5676,1.2911,.8773; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-3.1889,-.522,.0162;-.3737,1.8842,-.682;-1.6601,-.0088,-.5005;1.4685,-.6827,1.1619;.2265,-1.5643,1.2703;2.6657,-1.3625,.5064;-.3373,-2.0647,-.0565;3.8995,-.4678,.4156;-.7164,-.9641,-1.041;3.7647,.6722,-.5889;5.0082,1.5472,-.6513;-1.4138,1.3467,-.3635;-2.6078,1.9611,.2169;-3.595,1.0884,.4552;1.7554,-.3725,2.1715;1.2222,.2413,.6345;-.5528,-1.0142,1.8054;.4536,-2.436,1.8916;2.4082,-1.702,-.5028;2.913,-2.2671,1.0716;-1.208,-2.698,.1417;.3828,-2.7154,-.5592;4.7655,-1.078,.14;4.1258,-.0584,1.4065;-1.1269,-1.4045,-1.9541;.1564,-.3822,-1.3367;3.5657,.2512,-1.5796;2.8972,1.2925,-.3498;5.8914,.9654,-.9216;4.8998,2.3434,-1.3879;5.2093,2.0177,.3126;-2.6551,3.0192,.4202;-4.5676,1.2911,.8773; -958.84518072 1034.00938405 -1992.85456477 -3362.52159444 1369.66702967 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110.7223 110.9024 111.4473 111.5700 111.7872 112.1444 112.1730 112.3480 112.8409 113.2762 113.3483 113.4811 113.6207 113.7798 113.8136 114.3607 114.4875 114.6472 114.7749 114.8730 115.0400 115.4395 115.6632 115.8359 115.9934 116.2883 116.4738 116.7034 116.9789 117.2683 117.5614 117.8240 117.8931 118.2382 118.5015 118.7739 119.1203 119.4577 119.5224 119.5920 120.1613 120.3883 120.9889 121.0575 121.1675 121.4098 121.7093 121.8698 122.0157 122.4563 122.5803 122.8457 123.0960 123.1649 123.4336 123.7321 123.9291 124.6508 124.8053 125.0031 125.4926 125.9665 126.8543 127.1696 127.3340 128.0907 128.3828 128.5066 129.0630 129.3485 129.5179 129.6600 129.9230 129.9760 130.1284 130.6292 131.2758 131.5218 131.7658 131.9856 132.4064 132.7634 133.5986 133.7388 133.9625 134.5103 134.5578 134.8814 135.0515 135.7397 136.0028 136.4545 136.6149 137.1851 137.2692 137.7020 137.7603 138.3253 138.6902 138.9722 139.0294 139.3569 139.5240 139.6362 140.6435 140.9357 141.2045 141.3670 141.5592 141.9361 142.1154 142.5167 143.2640 143.5997 143.8893 144.6115 145.0804 145.9052 146.0817 146.2521 146.5564 146.8528 146.9806 147.7294 148.4614 148.9752 149.0599 149.4246 149.6032 150.0594 150.4502 150.8888 151.0031 151.7076 152.1127 152.5943 152.6759 153.1845 153.2756 153.5144 153.7199 153.8440 154.2668 154.5829 154.7817 155.1297 155.3340 155.4885 155.8344 156.0806 156.7697 156.9915 157.4867 158.0216 158.2270 158.2667 158.5826 159.0911 159.3436 159.8257 159.8733 160.3804 160.6103 161.2799 161.3891 162.4750 163.0056 165.0494 168.1768 171.9495 178.3108 178.5426 183.1823 186.5514 187.2549 189.5827 189.7073 190.0796 193.5620 197.0003 198.7165 207.1323 244.7413 260.4241 260.4975 552.3275 617.6127 636.9796 637.3658 638.6840 639.4742 641.0552 642.1317 643.4472 643.5303 644.6369 646.3424 896.2783 1200.3233 -0.0000000 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 S O N 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 0.096138 -0.418224 -0.075585 -0.109467 -0.140873 -0.132636 -0.166643 -0.127527 -0.117742 -0.074514 -0.266231 0.270741 -0.237014 -0.061179 0.071028 0.070354 0.075345 0.076911 0.054362 0.073329 0.086908 0.083215 0.067688 0.053314 0.124297 0.109159 0.047173 0.069998 0.069626 0.087321 0.072577 0.136005 0.132145 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 S O N 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 15.9039 8.4182 7.0756 6.1095 6.1409 6.1326 6.1666 6.1275 6.1177 6.0745 6.2662 5.7293 6.2370 6.0612 0.9290 0.9296 0.9247 0.9231 0.9456 0.9267 0.9131 0.9168 0.9323 0.9467 0.8757 0.8908 0.9528 0.9300 0.9304 0.9127 0.9274 0.8640 0.8679 16.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0961 -0.4182 -0.0756 -0.1095 -0.1409 -0.1326 -0.1666 -0.1275 -0.1177 -0.0745 -0.2662 0.2707 -0.2370 -0.0612 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1.0055 0.9993 0.9940 0.9431 0.9985 1.0003 0.9961 1.0000 0.9959 1.1018 1.7550 0.9727 0.9490 0 2 0 12 0 13 1 11 2 8 2 11 3 4 3 5 3 14 3 15 4 6 4 16 4 17 5 7 5 18 5 19 6 8 6 20 6 21 7 9 7 22 7 23 8 24 8 25 9 10 9 26 9 27 10 28 10 29 10 30 11 12 12 13 12 31 13 32 -0.014351324 -958.859532045862 28.74581 -29.82564 -1.07983 -4.59420 3.79907 -0.79513 2.05918 -1.70822 0.35096 1.38615 3.52332