Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 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 O O O C C 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 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 324.2442999999998 AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52nOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.4122,-2.7699,.2534;-.3221,-.8704,1.1763;3.3302,2.2283,-.2113;-3.1399,-2.1826,.977;-2.9173,-1.3775,-.2639;-1.8721,-2.3965,.1757;-4.1205,-3.3321,.9614;-3.1123,-1.4681,2.307;-3.6651,-1.5916,-1.5144;-.547,-1.9047,.6033;-3.8652,-.7032,-2.4913;-4.6655,-1.0709,-3.7057;-3.3386,.6999,-2.4958;1.7605,-2.3715,.4991;2.1851,-1.2468,-.4033;2.5772,-.0328,.1386;2.161,-1.4099,-1.7849;2.921,1.0226,-.6957;2.5222,-.358,-2.61;2.8941,.8651,-2.0729;2.682,2.8271,.8286;1.3419,2.608,1.1263;3.4271,3.7314,1.5751;.7615,3.2964,2.1813;2.8289,4.4186,2.6181;1.4945,4.203,2.9311;-2.6156,-.3551,-.0662;-1.8406,-3.3154,-.3984;-5.1428,-2.9674,1.0766;-3.9138,-4.0124,1.789;-4.0802,-3.9202,.0454;-2.4497,-.6074,2.3151;-2.7947,-2.1422,3.1048;-4.1183,-1.1214,2.5511;-4.0923,-2.5801,-1.6516;-5.5223,-.4037,-3.8296;-5.0429,-2.0917,-3.6564;-4.0659,-.9783,-4.6148;-2.7129,.9373,-1.6388;-4.1596,1.4209,-2.5194;-2.7425,.8798,-3.3934;2.3475,-3.2693,.3042;1.8979,-2.0993,1.5478;2.5831,.0969,1.2135;1.8525,-2.354,-2.216;2.5033,-.4831,-3.6845;3.1632,1.6961,-2.7114;.7499,1.9008,.5608;4.4686,3.8928,1.3292;-.2796,3.1148,2.4135;3.4151,5.1233,3.1932;1.032,4.7358,3.7507; 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 1560 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 188 Dim 1170 ENuc 2256.6041341576 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 6.724e-06 Time for diagonalization 0.873 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 1.144 sec Total time needed 2.062 sec 8 8 8 6 6 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 1 324.2442999999998 AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52nOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.4122,-2.7699,.2534;-.3221,-.8704,1.1763;3.3302,2.2283,-.2113;-3.1399,-2.1826,.977;-2.9173,-1.3775,-.2639;-1.8721,-2.3965,.1757;-4.1205,-3.3321,.9614;-3.1123,-1.4681,2.307;-3.6651,-1.5916,-1.5144;-.547,-1.9047,.6033;-3.8652,-.7032,-2.4913;-4.6655,-1.0709,-3.7057;-3.3386,.6999,-2.4958;1.7605,-2.3715,.4991;2.1851,-1.2468,-.4033;2.5772,-.0328,.1386;2.161,-1.4099,-1.7849;2.921,1.0226,-.6957;2.5222,-.358,-2.61;2.8941,.8651,-2.0729;2.682,2.8271,.8286;1.3419,2.608,1.1263;3.4271,3.7314,1.5751;.7615,3.2964,2.1813;2.8289,4.4186,2.6181;1.4945,4.203,2.9311;-2.6156,-.3551,-.0662;-1.8406,-3.3155,-.3984;-5.1428,-2.9674,1.0766;-3.9138,-4.0124,1.789;-4.0802,-3.9202,.0454;-2.4497,-.6074,2.3151;-2.7947,-2.1422,3.1048;-4.1183,-1.1214,2.5511;-4.0923,-2.5801,-1.6516;-5.5223,-.4037,-3.8296;-5.0429,-2.0917,-3.6564;-4.0659,-.9783,-4.6148;-2.7129,.9373,-1.6388;-4.1596,1.4209,-2.5194;-2.7425,.8798,-3.3934;2.3475,-3.2693,.3042;1.8979,-2.0993,1.5478;2.5831,.0969,1.2135;1.8525,-2.354,-2.216;2.5033,-.4831,-3.6845;3.1632,1.6961,-2.7114;.7499,1.9008,.5608;4.4686,3.8928,1.3292;-.2796,3.1148,2.4135;3.4151,5.1233,3.1932;1.032,4.7358,3.7507; 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 4 324.2442999999998 AuxInfo=1/0/N:12,13,7,8,26,24,25,19,17,22,23,20,9,16,14,11,15,21,18,5,6,10,4,2,1,3/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.3,24.1/rA:52nOO1OCCCCCC3C3C3CCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s15;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.4122,-2.7699,.2534;-.3221,-.8704,1.1763;3.3302,2.2283,-.2113;-3.1399,-2.1826,.977;-2.9173,-1.3775,-.2639;-1.8721,-2.3965,.1757;-4.1205,-3.3321,.9614;-3.1123,-1.4681,2.307;-3.6651,-1.5916,-1.5144;-.547,-1.9047,.6033;-3.8652,-.7032,-2.4913;-4.6655,-1.0709,-3.7057;-3.3386,.6999,-2.4958;1.7605,-2.3715,.4991;2.1851,-1.2468,-.4033;2.5772,-.0328,.1386;2.161,-1.4099,-1.7849;2.921,1.0226,-.6957;2.5222,-.358,-2.61;2.8941,.8651,-2.0729;2.682,2.8271,.8286;1.3419,2.608,1.1263;3.4271,3.7314,1.5751;.7615,3.2964,2.1813;2.8289,4.4186,2.6181;1.4945,4.203,2.9311;-2.6156,-.3551,-.0662;-1.8406,-3.3154,-.3984;-5.1428,-2.9674,1.0766;-3.9138,-4.0124,1.789;-4.0802,-3.9202,.0454;-2.4497,-.6074,2.3151;-2.7947,-2.1422,3.1048;-4.1183,-1.1214,2.5511;-4.0923,-2.5801,-1.6516;-5.5223,-.4037,-3.8296;-5.0429,-2.0917,-3.6564;-4.0659,-.9783,-4.6148;-2.7129,.9373,-1.6388;-4.1596,1.4209,-2.5194;-2.7425,.8798,-3.3934;2.3475,-3.2693,.3042;1.8979,-2.0993,1.5478;2.5831,.0969,1.2135;1.8525,-2.354,-2.216;2.5033,-.4831,-3.6845;3.1632,1.6961,-2.7114;.7499,1.9008,.5608;4.4686,3.8928,1.3292;-.2796,3.1148,2.4135;3.4151,5.1233,3.1932;1.032,4.7358,3.7507; 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32.6024 32.8061 32.8991 33.1925 33.2779 33.3109 33.4189 33.5219 33.7064 33.8288 34.0786 34.2406 34.3353 34.5612 34.7026 34.7665 34.8708 35.0274 35.1501 35.2600 35.3453 35.5519 35.6099 35.8112 36.0203 36.2184 36.2458 36.3751 36.6259 36.6875 36.7922 37.0182 37.1303 37.2828 37.3653 37.4165 37.5252 37.6343 37.7825 37.8957 38.1857 38.2300 38.3387 38.4713 38.5605 38.6832 38.7656 38.8469 38.9249 38.9693 39.0322 39.2186 39.5082 39.6392 39.6659 39.8445 40.0999 40.1963 40.3902 40.4784 40.7511 40.7829 40.8450 40.8766 41.0924 41.1902 41.2290 41.3847 41.5278 41.6958 41.9274 41.9963 42.0361 42.1268 42.2165 42.3870 42.4404 42.5514 42.7462 42.9991 43.0964 43.1338 43.2303 43.2551 43.5121 43.6263 43.7465 43.8549 43.9793 44.0714 44.3350 44.4050 44.5584 44.5695 44.6494 44.8238 45.0655 45.2220 45.2854 45.3875 45.5245 45.6100 45.8965 45.9520 46.0312 46.0501 46.3622 46.5733 46.6988 46.7826 46.8791 46.9180 47.2484 47.2990 47.5161 47.6628 47.7319 47.8186 48.0513 48.3353 48.4544 48.6459 48.8142 48.8429 49.0426 49.1443 49.3066 49.5070 49.6804 49.8727 49.9212 50.1742 50.3083 50.4948 50.6672 50.9168 51.2683 51.5160 51.7831 51.9283 52.2851 52.5158 52.6491 52.9417 53.1041 53.3153 53.4561 53.6623 54.1550 54.5868 54.7774 54.9695 55.1998 55.3084 55.7770 55.8972 56.1787 56.4434 56.5953 56.6514 56.8144 57.0373 57.2516 57.4724 57.5308 57.7956 58.1365 58.2766 58.4100 58.9037 59.2034 59.2345 59.4145 59.5372 60.0216 60.0822 60.3963 60.4723 60.6987 61.2783 61.3704 61.5513 61.9756 62.1542 62.5806 62.6999 62.9209 63.0761 63.0894 63.7007 63.8513 64.3329 64.4061 64.8625 64.9740 65.1333 65.3284 65.4270 65.7034 65.9198 66.2375 66.5695 66.9592 67.0675 67.1246 67.3751 67.6170 67.8969 68.0481 68.4310 68.4669 69.0843 69.1643 69.3140 69.4663 69.8661 70.0316 70.1748 70.3801 70.6252 70.6679 70.9091 71.4220 71.6095 71.9681 72.1837 72.3895 72.4470 72.8290 73.0592 73.1212 73.4222 73.8944 74.0751 74.1858 74.3011 74.7301 74.7714 74.8640 75.0132 75.2214 75.3415 75.4292 75.8514 76.1587 76.2458 76.4309 76.7200 76.7411 76.9456 76.9624 76.9879 77.3535 77.6931 77.7802 77.8248 77.8690 78.1298 78.1683 78.4365 78.4950 78.8006 78.8181 78.8576 78.9999 79.0984 79.1506 79.3186 79.4301 79.4818 79.5985 79.7783 79.8601 79.8805 79.9971 80.0819 80.1721 80.3566 80.4948 80.8838 80.9908 81.1780 81.4970 81.5576 81.7569 81.8740 81.9428 82.0791 82.2010 82.2382 82.3868 82.5157 82.6342 82.6832 82.9295 82.9778 83.0271 83.1195 83.3705 83.4825 83.5319 83.7423 83.7866 83.8435 83.9984 84.1365 84.4792 84.5137 84.7176 84.7888 84.9344 85.0149 85.0959 85.1863 85.3143 85.4370 85.5104 85.6144 85.7224 85.7661 85.8886 85.9765 86.0603 86.1928 86.2264 86.3691 86.4344 86.6107 86.7918 86.8620 86.9337 87.1029 87.1673 87.2164 87.4950 87.6787 87.7587 87.8955 88.1535 88.3793 88.4623 88.6117 88.7021 88.8216 88.9862 89.1369 89.1606 89.2924 89.3083 89.5326 89.5985 89.6139 89.7781 90.0790 90.2542 90.3813 90.3980 90.8302 90.8494 90.9826 91.1893 91.3300 91.3990 91.5413 91.9145 91.9774 92.0212 92.0929 92.2865 92.5146 92.5733 92.6335 92.8369 92.8615 92.9412 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109.2333 109.3394 109.4467 109.6183 109.7640 109.7982 109.9684 110.1730 110.2604 110.5037 110.6118 110.7551 110.8224 111.0701 111.2373 111.3240 111.5538 111.6459 111.9814 112.0897 112.1188 112.1950 112.3840 112.5098 112.7423 112.8777 113.1631 113.1658 113.5526 113.6054 113.6846 113.7573 114.2065 114.3676 114.5396 114.6316 114.8623 114.8887 114.9904 115.1318 115.3335 115.3776 115.4713 115.5883 115.6432 115.8363 116.0730 116.1844 116.2612 116.4758 116.5413 116.6323 116.7543 116.8453 117.0633 117.1929 117.2996 117.3956 117.4964 117.6411 117.8166 117.9382 118.0308 118.1456 118.2633 118.4055 118.5618 118.6586 118.6884 118.8695 119.0288 119.1743 119.3218 119.3750 119.4364 119.8496 120.1215 120.2609 120.3319 120.3584 120.5632 120.6284 120.7341 120.8219 121.1136 121.3152 121.5571 121.7733 121.9218 122.2320 122.3191 122.4544 122.5237 123.0115 123.0935 123.2066 123.6109 123.7051 123.8615 124.1385 124.2305 124.9321 125.1492 125.3591 125.5172 125.8951 126.0764 126.1948 126.4226 126.6485 126.7535 127.2477 127.8356 127.8638 128.4327 128.5518 128.6203 128.9783 129.0637 129.2317 129.3205 129.5282 129.7174 129.8141 129.9354 130.0007 130.1694 130.4768 130.5538 130.6588 130.7387 130.7530 130.9813 131.1041 131.2162 131.4581 131.7255 132.0084 132.1440 132.2729 132.4149 132.5317 132.9754 133.1039 133.2514 133.3979 133.5235 133.5867 133.8417 134.1960 134.3612 134.6530 135.0333 135.1669 135.2888 135.4820 135.7745 136.1715 136.5018 136.8513 137.2968 137.5393 137.9432 138.3001 138.5205 138.6628 138.7569 138.9032 139.0941 139.4260 139.7173 140.3241 140.4718 140.5620 140.8550 141.2711 141.4224 141.5193 141.5823 141.8238 142.1639 143.1467 143.4291 143.7551 144.2200 144.2454 144.4699 144.6389 144.6543 144.9432 145.0328 145.0711 145.1951 145.4619 145.5222 145.6473 145.9824 146.0740 146.2903 146.4861 146.6833 146.9027 147.0536 147.2844 147.7241 147.9183 148.1898 148.3173 148.3447 148.4782 148.6233 148.8002 149.0605 149.2711 149.3717 149.4458 149.7484 149.9631 150.2917 150.4900 150.6191 150.7671 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