Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 S S P O O O O 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 1 2 3 3 3 3 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 269.1936609999999 AuxInfo=1/0/N:12,14,15,16,10,11,9,13,8,6,7,4,5,3,1,2/E:(3,4)(12,13)/CRV:8.3,10.1,11.1,14.4/rA:34nSSP4OOO1O1NCCCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;;s3;;s1;s1;s2s10;s9;s6s8s9;s8;s4;s5;s9;s10;s10;s11;s11;s12;s12;s12;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:.7443,.8453,-1.4697;-1.5033,-1.5942,-.737;-1.7821,-.2539,.8487;-3.234,-.7153,1.344;-2.1044,1.1881,.2751;4.2277,.3326,.152;-.7053,-.254,1.8555;2.2334,.3596,1.2034;2.4303,1.3632,-1.0158;.9829,-.9242,-1.8057;.3073,-1.8141,-.7798;2.3868,2.8612,-.7283;3.0453,.6151,.1659;2.7177,-.276,2.4027;-3.3797,-1.9189,2.0869;-2.922,1.4255,-.8606;3.0871,1.1837,-1.8684;2.0536,-1.1399,-1.8269;.5946,-1.1345,-2.8024;.71,-1.6603,.2191;.4562,-2.8635,-1.0403;3.3853,3.215,-.473;2.0462,3.4154,-1.6024;1.7209,3.0907,.1033;1.2457,.5581,1.1455;3.2306,-1.2122,2.1805;1.8646,-.4868,3.0413;3.4157,.3632,2.9458;-2.9897,-2.7775,1.5363;-2.8711,-1.8507,3.0487;-4.4445,-2.0615,2.2533;-2.9413,2.5016,-1.0125;-2.5068,.9506,-1.7505;-3.9415,1.0708,-.7025; 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 988 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 152 Dim 781 ENuc 1730.6872070307 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 1.340e-04 Time for diagonalization 0.235 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.122 sec Total time needed 0.360 sec 16 16 15 8 8 8 8 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 1 269.1936609999999 AuxInfo=1/0/N:12,14,15,16,10,11,9,13,8,6,7,4,5,3,1,2/E:(3,4)(12,13)/CRV:8.3,10.1,11.1,14.4/rA:34nSSP4OOO1O1NCCCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;;s3;;s1;s1;s2s10;s9;s6s8s9;s8;s4;s5;s9;s10;s10;s11;s11;s12;s12;s12;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:.7443,.8453,-1.4697;-1.5033,-1.5942,-.737;-1.7821,-.2539,.8487;-3.234,-.7153,1.344;-2.1044,1.1881,.2751;4.2277,.3326,.152;-.7053,-.254,1.8555;2.2334,.3596,1.2034;2.4303,1.3632,-1.0158;.9829,-.9242,-1.8057;.3073,-1.8141,-.7798;2.3868,2.8612,-.7283;3.0453,.6151,.1659;2.7177,-.276,2.4027;-3.3797,-1.9189,2.0869;-2.922,1.4255,-.8606;3.0871,1.1837,-1.8684;2.0536,-1.1399,-1.8269;.5946,-1.1345,-2.8024;.71,-1.6603,.2191;.4562,-2.8635,-1.0403;3.3853,3.215,-.473;2.0462,3.4154,-1.6024;1.7209,3.0907,.1033;1.2457,.5581,1.1455;3.2306,-1.2122,2.1805;1.8646,-.4868,3.0413;3.4157,.3632,2.9458;-2.9897,-2.7775,1.5363;-2.8711,-1.8507,3.0487;-4.4445,-2.0615,2.2533;-2.9413,2.5016,-1.0125;-2.5068,.9506,-1.7505;-3.9415,1.0708,-.7025; 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 4 269.1936609999999 AuxInfo=1/0/N:12,14,15,16,10,11,9,13,8,6,7,4,5,3,1,2/E:(3,4)(12,13)/CRV:8.3,10.1,11.1,14.4/rA:34nSSP4OOO1O1NCCCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;;s3;;s1;s1;s2s10;s9;s6s8s9;s8;s4;s5;s9;s10;s10;s11;s11;s12;s12;s12;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:.7443,.8453,-1.4697;-1.5033,-1.5942,-.737;-1.7821,-.2539,.8487;-3.234,-.7153,1.344;-2.1044,1.1881,.2751;4.2277,.3326,.152;-.7053,-.254,1.8555;2.2334,.3596,1.2034;2.4303,1.3632,-1.0158;.9829,-.9242,-1.8057;.3073,-1.8141,-.7798;2.3868,2.8612,-.7283;3.0453,.6151,.1659;2.7177,-.276,2.4027;-3.3797,-1.9189,2.0869;-2.922,1.4255,-.8606;3.0871,1.1837,-1.8684;2.0536,-1.1399,-1.8269;.5946,-1.1345,-2.8024;.71,-1.6603,.2191;.4562,-2.8635,-1.0403;3.3853,3.215,-.473;2.0462,3.4154,-1.6024;1.7209,3.0907,.1033;1.2457,.5581,1.1455;3.2306,-1.2122,2.1805;1.8646,-.4868,3.0413;3.4157,.3632,2.9458;-2.9897,-2.7775,1.5363;-2.8711,-1.8507,3.0487;-4.4445,-2.0615,2.2533;-2.9413,2.5016,-1.0125;-2.5068,.9506,-1.7505;-3.9415,1.0708,-.7025; -1809.31216635 1730.68720703 -3539.99937338 -5933.86468836 2393.86531498 -3613.59939942 1804.28723307 2.00278500 76.000071040138 76.000071040138 152.000142080276 -118.505162672676 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 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15.5391 15.6990 15.8319 15.8683 16.1548 16.3733 16.4964 16.5633 16.6418 16.9050 17.0146 17.2257 17.5020 17.5564 17.8888 18.0355 18.4336 18.6761 19.1876 19.3105 19.5810 19.8322 19.8552 20.0278 20.4275 20.5371 20.8426 20.9964 21.3075 21.5619 21.6530 21.7393 22.2220 22.4379 22.7878 22.9715 23.1110 23.2379 23.4389 23.6181 23.8609 24.1886 24.3520 24.3996 24.6447 24.8890 25.1584 25.2946 25.4808 25.7396 25.9692 26.2215 26.5041 26.9135 27.0363 27.0769 27.2540 27.4320 27.5209 27.5641 27.6887 27.9683 28.2095 28.3391 28.3644 28.4615 28.6963 28.8503 29.1032 29.2763 29.4600 29.7215 29.7997 30.0252 30.4720 30.6084 30.6621 30.6731 30.8822 31.0353 31.2741 31.3907 31.4881 31.7881 31.9601 32.1837 32.5058 32.5774 32.8292 32.9333 33.1302 33.3019 33.6589 33.8621 33.9055 34.3221 34.3555 34.7229 35.0176 35.2896 35.7042 35.7660 35.8664 36.0743 36.4463 36.7573 37.0761 37.4034 37.5950 37.8164 37.9634 38.3103 38.7516 38.8860 39.2010 39.3865 39.5655 39.7135 39.7880 40.0821 40.2394 40.5012 40.6189 40.9102 40.9922 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74.6609 75.1115 75.3727 75.8532 76.0750 76.4410 76.8912 77.0800 77.2609 77.9234 78.2443 78.3133 78.4155 78.7773 78.8000 79.0747 79.0870 79.4368 80.0471 80.1188 80.2396 80.4432 80.6281 80.9183 81.2487 81.3083 81.8042 82.1286 82.2253 82.7718 82.8377 82.9698 83.0464 83.2157 83.5822 83.5988 83.8717 83.9998 84.0613 84.1936 84.5498 84.7053 85.0005 85.1555 85.4785 85.6642 85.8047 86.2319 86.3677 86.4266 86.7795 86.8764 87.0896 87.2648 87.5793 87.6253 87.9495 88.2868 88.5360 88.5651 89.0317 89.4486 89.6398 89.9615 90.2296 90.4113 90.8203 91.0877 91.2874 91.7353 92.1566 92.1815 92.6437 92.8462 93.1079 93.1722 93.3370 93.3908 93.6525 94.1376 94.2123 94.4006 94.7506 95.3792 95.4403 95.7185 95.9139 96.0899 96.3382 96.5353 96.7015 97.2169 97.3656 97.5296 97.6822 97.8080 98.1185 98.3844 98.7850 99.0307 99.5140 99.8723 99.9970 100.1953 100.4772 100.6723 101.0656 101.1266 101.2509 101.4509 101.6319 101.9520 102.1527 102.3626 102.4194 102.8532 103.0113 103.2453 103.6678 103.7673 104.0820 104.1290 104.4158 104.6784 105.3509 105.5469 105.7870 106.0114 106.3189 106.5518 106.5915 107.0650 107.2513 107.2819 107.3559 107.8091 108.0950 108.4133 108.8254 108.9844 109.4478 109.8929 110.2871 110.6887 110.8870 111.0159 111.2175 111.3747 111.7549 112.0194 112.0652 112.3597 112.4630 112.8011 112.8916 113.2058 113.4995 113.7331 113.9884 114.2527 114.3585 114.5204 114.7543 114.9677 115.4684 115.8565 116.0740 116.2203 116.5159 116.7059 117.0068 117.1719 117.3037 117.4514 117.6167 117.8082 118.1174 118.2853 118.4274 118.8547 119.0625 119.3730 119.8295 119.9971 120.7905 121.3932 121.9742 122.4407 122.5989 123.8718 124.0843 124.3203 124.3729 124.8808 125.1091 125.4694 125.7114 125.7764 125.9353 126.8863 127.0529 127.3689 129.3952 129.9547 130.1542 130.4457 130.4881 130.9620 131.4418 131.9298 132.0056 132.4763 132.8533 133.3790 133.5738 134.5536 134.8529 135.4069 135.6881 136.2223 136.3721 136.6345 136.8519 137.0757 137.2159 137.3728 137.9154 138.0801 138.2098 138.7765 139.0205 139.4243 139.6267 140.7117 141.2281 141.3330 141.6031 141.7809 142.3575 143.2828 143.3499 143.4851 143.8398 143.9360 144.3137 144.4788 144.6348 144.9044 145.0099 145.2921 145.4988 145.5441 145.8222 146.0197 146.1736 146.7004 147.0795 147.1792 147.3584 147.6356 148.0245 148.2637 148.3770 148.7344 149.2287 149.3776 149.4014 149.5571 150.1643 150.4364 151.0112 151.3869 151.4220 151.5400 152.0380 152.1244 152.3639 152.6531 152.7441 152.9772 153.4578 154.3099 154.5036 154.9900 155.2254 155.3991 155.6631 156.1944 156.3299 156.4408 156.6154 156.9452 157.0942 157.6092 158.4620 161.0786 161.8933 162.5745 163.2472 165.4180 165.5100 166.8861 167.6757 167.7497 168.9547 170.5809 171.9702 172.4470 173.7405 176.6381 177.3935 178.0913 178.6965 179.1863 180.1849 180.9865 182.5940 183.7446 183.8529 184.0244 185.0123 187.3040 187.7781 188.9168 189.1755 189.3405 189.4721 189.6454 189.9411 190.2768 190.9175 191.1817 192.2793 192.8000 193.1090 193.9879 194.9773 196.3757 196.8588 198.9864 199.4037 200.0528 200.7744 202.7800 214.5612 231.6667 237.9757 248.0629 250.1986 255.0736 258.1096 260.6682 263.7978 458.1941 528.5369 544.2475 628.1530 633.0573 635.6155 642.2749 642.9965 644.2434 646.9265 647.4449 900.4457 1194.3641 1199.8883 1201.5994 1202.0144 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 S S P O O O O 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 -0.153306 -0.201702 0.823378 -0.338012 -0.299916 -0.397016 -0.545532 -0.263831 0.022350 -0.139557 -0.106452 -0.293226 0.245889 -0.156629 -0.125979 -0.128978 0.097098 0.107142 0.120254 0.109607 0.118697 0.110047 0.099421 0.099622 0.191924 0.099526 0.110494 0.107915 0.098742 0.122748 0.116263 0.122508 0.100132 0.126379 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 S S P O O O O 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 16.1533 16.2017 14.1766 8.3380 8.2999 8.3970 8.5455 7.2638 5.9777 6.1396 6.1065 6.2932 5.7541 6.1566 6.1260 6.1290 0.9029 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