Orca 5.0.2 RELEASE 1 2 3 4 5 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 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 F F F F F 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 1 1 1 1 1 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 5 395.2182159999997 AuxInfo=1/0/N:29,27,28,25,26,11,12,20,24,19,13,22,10,16,23,18,15,17,14,21,5,1,2,3,4,9,8,7,6/E:(2,3)(4,5)(6,7)(23,24,25)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,27.2,28.1/rA:46nFFFFFOO1N2NCCCCC3C3C3C3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s6;;;s10;s10s11;s6s10;s8s9;s14;s15;s1s15;s7s9;s18;s16;s2s3s4s16;s19;s5s17;s20s23;s22;s22;s25;s26;s27s28;s10;s11;s11;s12;s12;s13;s13;s9;s19;s19;s20;s24;s25;s26;s27;s28;s29;/rC:1.8366,1.2463,1.9153;.5571,-1.1502,-2.3479;2.3797,-2.1439,-2.8957;1.1415,-2.9721,-1.3559;4.513,1.2143,1.8401;-1.7164,-1.125,.5891;1.1769,2.2325,-.9922;-.3618,-1.2656,.5221;-.4457,1.0213,.0434;-2.1599,-2.9618,2.1372;-2.2432,-4.4513,2.2986;-.9332,-3.7515,2.4661;-2.3358,-2.3887,.7647;.2201,-.1765,.219;1.6965,-.2377,.109;2.3614,-1.0201,-.8364;2.4505,.4944,1.0061;.065,2.1556,-.5332;-.8697,3.3582,-.5048;3.7487,-1.0544,-.852;1.6005,-1.8226,-1.8561;-2.338,3.0565,-.4161;3.8313,.4738,.9729;4.4882,-.3087,.0498;-3.0167,3.1383,.7959;-3.0425,2.6617,-1.5514;-4.3689,2.8352,.8737;-4.3922,2.3598,-1.4771;-5.0596,2.4464,-.2631;-2.587,-2.3661,2.9373;-2.3902,-5.0538,1.4101;-2.7421,-4.8419,3.1753;-.1861,-3.8616,1.6916;-.5248,-3.6587,3.4635;-3.3915,-2.2017,.5587;-1.9672,-3.0887,.0067;-1.4256,1.013,.2895;-.644,3.9469,-1.3947;-.5563,3.9687,.3476;4.2744,-1.653,-1.5806;5.5691,-.3241,.0319;-2.484,3.448,1.6875;-2.5276,2.5923,-2.5023;-4.8825,2.9074,1.8233;-4.9251,2.0576,-2.3689;-6.1143,2.2125,-.205; 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 1608 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 212 Dim 1137 ENuc 2925.5014451233 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 7.040e-06 Time for diagonalization 0.306 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.282 sec Total time needed 0.593 sec 9 9 9 9 9 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 1 395.2182159999997 AuxInfo=1/0/N:29,27,28,25,26,11,12,20,24,19,13,22,10,16,23,18,15,17,14,21,5,1,2,3,4,9,8,7,6/E:(2,3)(4,5)(6,7)(23,24,25)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,27.2,28.1/rA:46nFFFFFOO1N2NCCCCC3C3C3C3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s6;;;s10;s10s11;s6s10;s8s9;s14;s15;s1s15;s7s9;s18;s16;s2s3s4s16;s19;s5s17;s20s23;s22;s22;s25;s26;s27s28;s10;s11;s11;s12;s12;s13;s13;s9;s19;s19;s20;s24;s25;s26;s27;s28;s29;/rC:1.8366,1.2463,1.9153;.5571,-1.1502,-2.3479;2.3797,-2.1439,-2.8957;1.1415,-2.9721,-1.3559;4.513,1.2143,1.8401;-1.7164,-1.125,.5891;1.1769,2.2325,-.9922;-.3618,-1.2656,.5221;-.4457,1.0213,.0434;-2.1599,-2.9618,2.1372;-2.2432,-4.4513,2.2986;-.9332,-3.7515,2.4661;-2.3358,-2.3887,.7647;.2201,-.1765,.219;1.6965,-.2377,.109;2.3614,-1.0201,-.8364;2.4505,.4944,1.0061;.065,2.1556,-.5332;-.8697,3.3582,-.5048;3.7487,-1.0544,-.852;1.6005,-1.8226,-1.8561;-2.338,3.0565,-.4161;3.8313,.4738,.9729;4.4882,-.3087,.0498;-3.0167,3.1383,.7959;-3.0425,2.6617,-1.5514;-4.3689,2.8352,.8737;-4.3922,2.3598,-1.4771;-5.0596,2.4464,-.2631;-2.587,-2.3661,2.9373;-2.3902,-5.0538,1.4101;-2.7421,-4.8419,3.1754;-.1861,-3.8616,1.6916;-.5248,-3.6587,3.4635;-3.3915,-2.2017,.5587;-1.9672,-3.0887,.0067;-1.4256,1.013,.2896;-.644,3.9469,-1.3947;-.5563,3.9687,.3476;4.2744,-1.653,-1.5806;5.5691,-.3241,.0319;-2.484,3.448,1.6875;-2.5276,2.5923,-2.5023;-4.8825,2.9074,1.8232;-4.9251,2.0576,-2.3689;-6.1143,2.2125,-.205; 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 4 395.2182159999997 AuxInfo=1/0/N:29,27,28,25,26,11,12,20,24,19,13,22,10,16,23,18,15,17,14,21,5,1,2,3,4,9,8,7,6/E:(2,3)(4,5)(6,7)(23,24,25)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,27.2,28.1/rA:46nFFFFFOO1N2NCCCCC3C3C3C3C3CC3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s6;;;s10;s10s11;s6s10;s8s9;s14;s15;s1s15;s7s9;s18;s16;s2s3s4s16;s19;s5s17;s20s23;s22;s22;s25;s26;s27s28;s10;s11;s11;s12;s12;s13;s13;s9;s19;s19;s20;s24;s25;s26;s27;s28;s29;/rC:1.8366,1.2463,1.9153;.5571,-1.1502,-2.3479;2.3797,-2.1439,-2.8957;1.1415,-2.9721,-1.3559;4.513,1.2143,1.8401;-1.7164,-1.125,.5891;1.1769,2.2325,-.9922;-.3618,-1.2656,.5221;-.4457,1.0213,.0434;-2.1599,-2.9618,2.1372;-2.2432,-4.4513,2.2986;-.9332,-3.7515,2.4661;-2.3358,-2.3887,.7647;.2201,-.1765,.219;1.6965,-.2377,.109;2.3614,-1.0201,-.8364;2.4505,.4944,1.0061;.065,2.1556,-.5332;-.8697,3.3582,-.5048;3.7487,-1.0544,-.852;1.6005,-1.8226,-1.8561;-2.338,3.0565,-.4161;3.8313,.4738,.9729;4.4882,-.3087,.0498;-3.0167,3.1383,.7959;-3.0425,2.6617,-1.5514;-4.3689,2.8352,.8737;-4.3922,2.3598,-1.4771;-5.0596,2.4464,-.2631;-2.587,-2.3661,2.9373;-2.3902,-5.0538,1.4101;-2.7421,-4.8419,3.1753;-.1861,-3.8616,1.6916;-.5248,-3.6587,3.4635;-3.3915,-2.2017,.5587;-1.9672,-3.0887,.0067;-1.4256,1.013,.2895;-.644,3.9469,-1.3947;-.5563,3.9687,.3476;4.2744,-1.653,-1.5806;5.5691,-.3241,.0319;-2.484,3.448,1.6875;-2.5276,2.5923,-2.5023;-4.8825,2.9074,1.8233;-4.9251,2.0576,-2.3689;-6.1143,2.2125,-.205; 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22.8187 22.8870 23.1240 23.1398 23.4341 23.5637 23.7573 23.9464 23.9588 24.0283 24.2206 24.2417 24.3735 24.6147 24.7052 24.7828 24.9830 25.0757 25.2088 25.2514 25.4477 25.6678 25.7302 25.9706 25.9905 26.1654 26.3287 26.3789 26.4636 26.5396 26.7286 26.8868 26.9903 27.1437 27.2638 27.4115 27.5460 27.7013 27.7406 27.7932 28.0482 28.1858 28.3338 28.3646 28.4928 28.5693 28.6756 29.0725 29.1283 29.1955 29.3099 29.4556 29.5471 29.6846 29.8042 29.9169 29.9844 30.1559 30.3415 30.4888 30.5057 30.7211 30.8211 30.9936 31.2066 31.4288 31.5788 31.7682 31.8557 32.0245 32.1159 32.1852 32.3138 32.4427 32.6634 32.6922 32.9006 32.9437 33.1147 33.1932 33.3731 33.4722 33.7414 33.8897 34.1396 34.2655 34.2979 34.5307 34.5814 34.6842 34.8854 35.1161 35.2558 35.3929 35.4509 35.6785 35.8430 36.0113 36.0891 36.2009 36.4187 36.6989 36.7380 36.7984 36.9235 37.0237 37.2081 37.3502 37.5716 37.6914 37.9653 38.1541 38.2517 38.3969 38.4969 38.6868 38.7385 38.7649 38.7849 38.9504 39.0627 39.1637 39.4087 39.5748 39.6910 39.8149 39.9828 40.1768 40.4150 40.5331 40.7445 40.8558 41.0288 41.1556 41.1905 41.4116 41.6342 41.9658 42.0530 42.1420 42.3358 42.3825 42.6944 42.7717 42.8494 43.1381 43.2121 43.5141 43.6747 43.7861 43.8843 44.0811 44.2136 44.4033 44.5523 44.7483 44.8619 45.0422 45.2342 45.4206 45.4543 45.7369 45.8015 45.8680 46.0061 46.2472 46.4490 46.7353 46.7793 47.0154 47.1578 47.3572 47.6114 47.6379 47.8679 48.0030 48.1649 48.3460 48.4466 48.5647 48.7606 48.9971 49.1754 49.4692 49.5253 50.0524 50.1334 50.3694 50.4177 50.8354 50.9042 51.1672 51.4106 51.4679 51.8027 51.9997 52.2097 52.3776 52.6824 52.8674 52.9617 53.5889 53.8798 54.1301 54.2727 54.4306 54.7408 54.8433 54.9584 55.1829 55.6690 55.7489 56.0643 56.2201 56.4282 56.6621 56.6937 56.9487 57.0853 57.3279 57.4500 57.7825 57.8502 58.0483 58.4922 58.5864 58.9228 58.9377 59.4999 59.7736 60.0133 60.1854 60.3594 60.5891 60.9014 61.1743 61.2174 61.5267 61.6578 61.8147 62.1709 62.2629 62.4481 62.7308 63.4952 63.7625 63.8891 63.9263 64.1536 64.4090 64.6151 64.6557 64.8296 65.0265 65.0755 65.3168 65.6186 65.7681 66.3213 66.3578 66.5806 66.8676 67.0592 67.1894 67.2702 67.6510 67.6843 67.9836 68.2009 68.4161 68.5241 68.7156 68.8794 69.1470 69.2585 69.3357 69.9074 69.9532 70.7135 71.1076 71.3543 71.3866 71.4618 71.9516 72.1317 72.2955 72.4917 72.7507 72.7920 73.2067 73.3438 73.7561 73.8135 73.8894 74.0027 74.6960 74.8445 74.9133 75.0157 75.1995 75.3620 75.5534 75.6353 75.8046 76.0318 76.2024 76.3158 76.5365 76.8150 76.8798 77.0598 77.2238 77.2839 77.4688 77.7765 77.9028 78.1345 78.2008 78.4133 78.7276 78.8972 78.9706 79.1407 79.2379 79.3325 79.3774 79.5406 79.7657 79.8869 80.0485 80.3129 80.4151 80.5428 80.6986 80.8582 80.9963 81.1079 81.2225 81.4336 81.5112 81.6239 81.8781 81.8929 82.1085 82.3145 82.4714 82.5825 82.7384 82.9742 83.1712 83.3048 83.5786 83.6792 83.7335 83.7934 84.1113 84.1919 84.2190 84.4938 84.6042 84.7286 84.9398 84.9881 85.0537 85.2084 85.3193 85.3426 85.4144 85.4834 85.5703 85.7497 85.8650 86.0060 86.1477 86.2430 86.4254 86.5557 86.7827 86.8974 86.9342 87.1098 87.2991 87.3647 87.4391 87.6261 87.7282 87.9213 87.9310 88.1096 88.1502 88.4354 88.5375 88.6799 88.7616 88.8609 88.9399 89.0348 89.1745 89.2756 89.3586 89.3793 89.5342 89.9355 90.0111 90.1605 90.2688 90.5626 90.6909 90.9351 91.0108 91.1845 91.3233 91.4293 91.4835 91.5853 91.6283 91.7798 92.0602 92.3020 92.3413 92.6461 92.8650 93.1378 93.1506 93.1957 93.3425 93.5621 93.6270 93.6397 93.9932 94.1169 94.1270 94.3455 94.5578 94.6527 94.7776 95.0098 95.0426 95.1245 95.1824 95.2993 95.4165 95.5742 95.7067 95.8910 96.0979 96.2057 96.3097 96.6620 96.7595 96.8668 96.9376 97.1634 97.4517 97.5458 97.6530 97.9333 98.0318 98.0786 98.2964 98.4552 98.6039 98.7287 98.9153 99.0295 99.2175 99.2865 99.6509 99.6630 99.9319 100.0673 100.1015 100.3881 100.4433 100.5816 100.7394 100.9435 101.1023 101.4577 101.4942 101.7835 102.0820 102.2226 102.4120 102.5023 102.5664 102.7504 103.0104 103.2307 103.4584 103.5760 103.7000 103.8603 103.9682 104.1054 104.1843 104.8296 104.8625 104.9757 105.1055 105.3288 105.4020 105.5143 105.5385 105.8021 106.0301 106.2198 106.2653 106.4174 106.5509 106.6684 106.6916 106.9143 107.1769 107.2957 107.4387 107.4559 107.6749 107.7852 108.1380 108.2151 108.3382 108.4994 108.7698 108.8147 108.9810 109.1422 109.2678 109.3910 109.6456 109.8497 109.9902 110.2192 110.3217 110.4600 110.5902 110.7404 110.8585 110.9784 111.0522 111.2351 111.2925 111.6990 111.9428 112.1263 112.3106 112.5312 112.6187 112.8598 113.0787 113.1900 113.2437 113.6075 113.6681 113.9404 114.3343 114.4336 114.4621 114.7340 114.9041 114.9832 115.1824 115.3932 115.4629 115.6017 115.8728 116.0788 116.2498 116.3599 116.4801 116.6708 116.7715 116.7979 117.1578 117.2972 117.4743 117.5186 117.6945 117.8702 117.9672 118.1276 118.2419 118.2749 118.3743 118.5404 118.6288 118.8229 118.9021 119.0072 119.1239 119.1652 119.3889 119.6515 119.7797 119.8370 120.0009 120.2302 120.2836 120.7229 121.0322 121.1704 121.5397 121.5976 121.6488 121.9013 122.0377 122.6211 122.9504 123.2004 123.3932 123.8160 124.1256 124.3961 124.7781 124.9736 125.2484 125.6133 125.9778 126.5497 126.6865 126.7786 126.8688 127.0100 127.5878 128.1690 128.2852 128.5439 128.6934 128.8183 128.9917 129.3243 129.4949 129.5863 129.8554 129.8844 130.4439 130.5681 130.8399 131.2783 131.4060 131.5200 131.6123 131.8944 132.0689 132.1570 132.3976 132.6469 132.7276 133.1146 133.2244 133.6870 133.9687 134.2766 134.5053 134.7328 134.9056 135.6048 135.7301 136.0373 136.2009 136.6493 136.8669 137.1947 137.6798 138.1827 138.2464 138.3689 138.6222 138.6824 139.0800 139.4494 139.5851 140.0532 140.5859 140.7972 141.2002 141.4599 141.7364 141.9137 142.2237 142.4204 142.5450 143.3594 143.5452 144.0131 144.0687 144.1633 144.3319 144.6142 145.1289 145.2492 145.7879 145.9515 146.7208 146.8571 146.9282 147.2330 147.3671 147.6880 147.9020 148.1194 148.2052 148.4878 148.7944 149.1854 149.4525 149.7460 150.0003 150.3630 150.4865 150.8216 150.9328 151.2518 151.4923 151.9004 152.0776 152.1002 152.3885 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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 F F F F F 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 9.1920 9.1704 9.1748 9.1612 9.1835 8.2323 8.3672 7.1362 7.2013 6.0578 6.1714 6.1156 5.9772 5.7229 6.0619 6.1339 5.7350 5.6969 6.1027 6.0709 5.4642 6.0214 5.8138 6.1646 6.1683 6.1574 6.1126 6.1129 6.1228 0.9339 0.9330 0.9231 0.9273 0.9255 0.9147 0.9247 0.8191 0.8832 0.9003 0.8696 0.8715 0.8809 0.8786 0.8712 0.8697 0.8707 9.0000 9.0000 9.0000 9.0000 9.0000 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 -0.1920 -0.1704 -0.1748 -0.1612 -0.1835 -0.2323 -0.3672 -0.1362 -0.2013 -0.0578 -0.1714 -0.1156 0.0228 0.2771 -0.0619 -0.1339 0.2650 0.3031 -0.1027 -0.0709 0.5358 -0.0214 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