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 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 S O O O N N 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 H H H H H 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 5 5 5 5 348.29059999999976 AuxInfo=1/0/N:24,25,11,12,26,21,22,19,20,15,13,16,17,18,8,9,14,10,23,7,6,5,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(13,14)/CRV:10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:58nSOOO1NNCCC3C3CCC3C3C3C3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s7;s8;s2s9;s7;s7;s9;s3s10;s13;s14s15;s5;s5;s17;s18;s19;s20;s3s4s6;s21;s22;s6;s8;s8;s11;s11;s11;s12;s12;s12;s13;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:-1.9313,2.2492,.7837;.8343,-1.4861,-.2128;.5639,.9948,1.158;-.0919,-.6003,2.6083;-2.2296,1.7016,-.7461;-1.5872,.9133,1.8115;1.298,-2.7973,-.624;2.8411,-2.6704,-.7051;3.1005,-1.4158,.0739;1.8758,-.8135,.2987;.6547,-3.1095,-1.9608;.8778,-3.7834,.4555;4.2636,-.8146,.5158;1.7775,.384,.9844;4.1759,.3979,1.1916;2.9412,.9895,1.4282;-3.5526,1.2028,-1.0851;-1.1115,1.3518,-1.6189;-3.9162,-.1997,-.6057;-.1099,2.4787,-1.8069;-2.9469,-1.303,-1.0088;1.0774,2.0349,-2.6523;-.3479,.3472,1.9187;-3.432,-2.6815,-.584;2.1062,3.1394,-2.8421;-2.6211,.3448,2.662;3.185,-2.5718,-1.7395;3.3352,-3.5482,-.2842;.9239,-2.3636,-2.7098;-.4329,-3.1337,-1.8797;.9846,-4.0846,-2.3208;1.1929,-4.7943,.1926;-.2054,-3.7858,.5796;1.3232,-3.5267,1.4178;5.2276,-1.2736,.3379;5.0736,.885,1.5465;2.874,1.928,1.9628;-3.638,1.2441,-2.1752;-4.2886,1.9089,-.6938;-1.5409,1.0951,-2.5913;-.5957,.4521,-1.274;-4.0289,-.1969,.481;-4.9122,-.4273,-1.0017;-.6091,3.3334,-2.2737;.2502,2.821,-.8349;-1.9682,-1.1189,-.5619;-2.7962,-1.2845,-2.0932;1.5557,1.1734,-2.1761;.728,1.6874,-3.63;-2.7261,-3.4613,-.8738;-4.3949,-2.9263,-1.0353;-3.5527,-2.74,.4992;2.9464,2.8042,-3.4503;2.5061,3.4694,-1.8822;1.6692,4.0103,-3.3334;-2.3245,.3706,3.7103;-2.8393,-.6908,2.3983;-3.5238,.9371,2.5435; 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 1628 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 206 Dim 1265 ENuc 2867.9163373298 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 4.731e-06 Time for diagonalization 0.554 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 1.301 sec Total time needed 1.863 sec 16 8 8 8 7 7 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 1 1 1 1 1 348.29059999999976 AuxInfo=1/0/N:24,25,11,12,26,21,22,19,20,15,13,16,17,18,8,9,14,10,23,7,6,5,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(13,14)/CRV:10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:58nSOOO1NNCCC3C3CCC3C3C3C3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s7;s8;s2s9;s7;s7;s9;s3s10;s13;s14s15;s5;s5;s17;s18;s19;s20;s3s4s6;s21;s22;s6;s8;s8;s11;s11;s11;s12;s12;s12;s13;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:-1.9313,2.2492,.7837;.8343,-1.4861,-.2128;.5639,.9948,1.158;-.0919,-.6003,2.6083;-2.2296,1.7016,-.7461;-1.5872,.9133,1.8115;1.298,-2.7973,-.624;2.8411,-2.6704,-.7051;3.1005,-1.4158,.0739;1.8758,-.8135,.2987;.6547,-3.1095,-1.9608;.8778,-3.7834,.4555;4.2636,-.8146,.5158;1.7775,.384,.9844;4.1759,.3979,1.1916;2.9412,.9895,1.4282;-3.5526,1.2028,-1.0851;-1.1115,1.3518,-1.6189;-3.9162,-.1997,-.6057;-.1099,2.4787,-1.8069;-2.9469,-1.303,-1.0088;1.0774,2.0349,-2.6523;-.3479,.3472,1.9187;-3.432,-2.6815,-.584;2.1062,3.1394,-2.8421;-2.6211,.3448,2.662;3.185,-2.5718,-1.7395;3.3352,-3.5482,-.2842;.9239,-2.3636,-2.7098;-.4329,-3.1337,-1.8797;.9846,-4.0846,-2.3208;1.1929,-4.7943,.1926;-.2054,-3.7858,.5796;1.3232,-3.5267,1.4178;5.2276,-1.2736,.3379;5.0736,.885,1.5465;2.874,1.928,1.9628;-3.638,1.2441,-2.1752;-4.2886,1.9089,-.6938;-1.5409,1.0951,-2.5913;-.5957,.4521,-1.274;-4.0289,-.1969,.481;-4.9122,-.4273,-1.0017;-.6091,3.3334,-2.2737;.2502,2.821,-.8349;-1.9682,-1.1189,-.5619;-2.7962,-1.2845,-2.0931;1.5557,1.1734,-2.1761;.728,1.6874,-3.63;-2.7261,-3.4613,-.8738;-4.3949,-2.9263,-1.0353;-3.5527,-2.74,.4992;2.9464,2.8042,-3.4503;2.5061,3.4694,-1.8822;1.6692,4.0103,-3.3334;-2.3245,.3706,3.7103;-2.8393,-.6908,2.3983;-3.5238,.9371,2.5435; 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 4 348.29059999999976 AuxInfo=1/0/N:24,25,11,12,26,21,22,19,20,15,13,16,17,18,8,9,14,10,23,7,6,5,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(13,14)/CRV:10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:58nSOOO1NNCCC3C3CCC3C3C3C3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s7;s8;s2s9;s7;s7;s9;s3s10;s13;s14s15;s5;s5;s17;s18;s19;s20;s3s4s6;s21;s22;s6;s8;s8;s11;s11;s11;s12;s12;s12;s13;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:-1.9313,2.2492,.7837;.8343,-1.4861,-.2128;.5639,.9948,1.158;-.0919,-.6003,2.6083;-2.2296,1.7016,-.7461;-1.5872,.9133,1.8115;1.298,-2.7973,-.624;2.8411,-2.6704,-.7051;3.1005,-1.4158,.0739;1.8758,-.8135,.2987;.6547,-3.1095,-1.9608;.8778,-3.7834,.4555;4.2636,-.8146,.5158;1.7775,.384,.9844;4.1759,.3979,1.1916;2.9412,.9895,1.4282;-3.5526,1.2028,-1.0851;-1.1115,1.3518,-1.6189;-3.9162,-.1997,-.6057;-.1099,2.4787,-1.8069;-2.9469,-1.303,-1.0088;1.0774,2.0349,-2.6523;-.3479,.3472,1.9187;-3.432,-2.6815,-.584;2.1062,3.1394,-2.8421;-2.6211,.3448,2.662;3.185,-2.5718,-1.7395;3.3352,-3.5482,-.2842;.9239,-2.3636,-2.7098;-.4329,-3.1337,-1.8797;.9846,-4.0846,-2.3208;1.1929,-4.7943,.1926;-.2054,-3.7858,.5796;1.3232,-3.5267,1.4178;5.2276,-1.2736,.3379;5.0736,.885,1.5465;2.874,1.928,1.9628;-3.638,1.2441,-2.1752;-4.2886,1.9089,-.6938;-1.5409,1.0951,-2.5913;-.5957,.4521,-1.274;-4.0289,-.1969,.481;-4.9122,-.4273,-1.0017;-.6091,3.3334,-2.2737;.2502,2.821,-.8349;-1.9682,-1.1189,-.5619;-2.7962,-1.2845,-2.0932;1.5557,1.1734,-2.1761;.728,1.6874,-3.63;-2.7261,-3.4613,-.8738;-4.3949,-2.9263,-1.0353;-3.5527,-2.74,.4992;2.9464,2.8042,-3.4503;2.5061,3.4694,-1.8822;1.6692,4.0103,-3.3334;-2.3245,.3706,3.7103;-2.8393,-.6908,2.3983;-3.5238,.9371,2.5435; 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116.1820 116.2623 116.4100 116.5024 116.5622 116.6641 116.7346 116.9577 117.0259 117.0897 117.2164 117.3846 117.4572 117.4846 117.6422 117.8086 118.0695 118.2092 118.3366 118.5291 118.5979 118.7720 118.9472 119.1037 119.1778 119.3484 119.5392 119.7012 119.7769 119.8444 120.0469 120.2066 120.3728 120.3983 120.5035 120.8050 120.8655 121.0574 121.1494 121.4902 121.5704 121.6986 122.0351 122.1313 122.3458 122.4395 122.6126 122.7174 122.8835 123.0867 123.2697 123.5074 123.5777 123.6745 123.8396 124.2453 124.3778 124.5694 124.8701 124.9571 125.4250 125.5582 125.6792 125.9004 126.2041 126.5589 126.6849 126.9681 127.1264 127.3959 127.5183 127.8833 128.1822 128.3693 128.5176 128.6565 128.9241 128.9514 129.1083 129.3894 129.5706 129.6271 129.9058 130.1593 130.2529 130.4984 130.5409 130.5919 130.7258 130.8170 130.9531 131.1676 131.3431 131.4147 131.6525 131.7681 132.0119 132.0582 132.3198 132.5158 132.6852 132.7511 133.0938 133.2103 133.3739 133.5199 133.6682 133.8739 133.9801 134.2329 134.3291 134.5396 134.7114 135.0746 135.3239 135.5659 135.9955 136.0752 136.3191 136.4914 136.8805 137.0519 137.0811 137.2461 137.3457 137.5104 137.7329 137.9394 138.4875 138.5136 138.8182 139.0810 139.1024 139.4577 139.7265 140.0286 140.1481 140.4298 140.6201 140.9345 141.1902 141.3811 141.5080 141.7632 141.9137 142.2003 142.2242 142.6360 142.9122 142.9569 143.1172 143.1805 143.8082 144.2008 144.3045 144.3864 144.4718 145.0782 145.3176 145.3506 145.5145 145.6415 145.6820 145.8636 145.9357 145.9828 146.2412 146.3006 146.4564 146.5948 146.8139 146.9155 147.2031 147.3473 147.5487 147.6264 147.7915 148.1376 148.3435 148.4567 148.7230 148.8279 149.0067 149.1028 149.3118 149.3613 149.6503 149.8281 150.0135 150.1663 150.2025 150.4215 150.5515 150.6411 150.7879 151.0468 151.1938 151.4499 151.7213 151.8784 152.2008 152.3300 152.4801 152.7799 152.9211 152.9804 153.2102 153.3652 153.4962 153.7323 153.8473 154.0523 154.3072 154.3571 154.4885 154.8553 154.9705 155.0247 155.2205 155.4176 155.5775 155.5994 156.0290 156.1516 156.2872 156.4269 156.7344 156.8167 156.9233 157.4903 157.6686 157.8846 158.0352 158.2229 158.2971 158.4163 158.7124 158.9063 159.0440 159.4350 159.6786 159.8595 160.1269 160.3106 160.3623 160.4152 160.9991 161.2876 161.6075 161.8267 162.4810 162.7827 163.2868 163.7089 164.3229 164.6933 165.1459 165.6416 166.8426 168.2664 168.9932 169.9479 170.6486 173.2155 173.9351 176.9016 178.1915 178.8494 179.1205 181.7359 182.8998 187.1409 187.5790 188.7046 189.4878 189.6838 189.9814 190.8600 192.9601 193.1803 194.1746 195.0584 196.2004 197.3550 197.6155 198.9169 204.8812 205.8489 207.2753 207.7709 209.2603 251.4137 256.3685 263.0646 552.5255 618.9088 625.0567 633.5664 633.7816 635.1157 638.5566 639.7718 640.4254 640.8017 641.8155 642.7319 643.1804 644.8297 644.9047 646.2398 646.5363 647.1989 647.6038 650.8914 657.6639 894.9242 898.8349 1200.3692 1213.4206 1218.2079 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 S O O O N N 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 H H H H H 0.032964 -0.321539 -0.308622 -0.374645 -0.112281 -0.170861 0.310071 -0.159189 -0.080611 0.331979 -0.282346 -0.289190 -0.144231 0.058998 -0.112113 -0.180693 -0.116138 -0.094644 -0.134269 -0.123455 -0.057547 -0.076282 0.421313 -0.253181 -0.267123 -0.186362 0.081550 0.089187 0.090894 0.084851 0.098938 0.086453 0.091343 0.115566 0.117371 0.119120 0.119794 0.081568 0.099883 0.086411 0.049868 0.071345 0.074528 0.072333 0.073519 0.024072 0.069693 0.052671 0.056751 0.070740 0.082944 0.079155 0.082391 0.078259 0.073109 0.120888 0.100078 0.094723 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 54 55 56 57 S O O O N N 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 H H H H H 15.9670 8.3215 8.3086 8.3746 7.1123 7.1709 5.6899 6.1592 6.0806 5.6680 6.2823 6.2892 6.1442 5.9410 6.1121 6.1807 6.1161 6.0946 6.1343 6.1235 6.0575 6.0763 5.5787 6.2532 6.2671 6.1864 0.9185 0.9108 0.9091 0.9151 0.9011 0.9135 0.9087 0.8844 0.8826 0.8809 0.8802 0.9184 0.9001 0.9136 0.9501 0.9287 0.9255 0.9277 0.9265 0.9759 0.9303 0.9473 0.9432 0.9293 0.9171 0.9208 0.9176 0.9217 0.9269 0.8791 0.8999 0.9053 16.0000 8.0000 8.0000 8.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 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 0.0330 -0.3215 -0.3086 -0.3746 -0.1123 -0.1709 0.3101 -0.1592 -0.0806 0.3320 -0.2823 -0.2892 -0.1442 0.0590 -0.1121 -0.1807 -0.1161 -0.0946 -0.1343 -0.1235 -0.0575 -0.0763 0.4213 -0.2532 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28 10 29 10 30 11 31 11 32 11 33 12 14 12 34 13 15 14 15 14 35 15 36 16 18 16 37 16 38 17 19 17 39 17 40 18 20 18 41 18 42 19 21 19 43 19 44 20 23 20 45 20 46 21 24 21 47 21 48 23 49 23 50 23 51 24 52 24 53 24 54 25 55 25 56 25 57 -0.036636880 -1514.936738103664 -10.07775 9.98911 -0.08864 -12.56862 11.85162 -0.71700 -21.83022 20.79235 -1.03787 1.26457 3.21428