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 52 53 54 55 56 57 58 59 O 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 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 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 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 3 3 3 3 3 3 352.25439999999975 AuxInfo=1/0/N:21,28,16,14,12,10,8,6,5,7,9,11,25,26,23,24,13,27,19,20,15,18,22,17,4,2,3,1/CRV:13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.1,26.1,27.1/rA:60nOO1O1O1CCCCCCCCCCC3CC3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s15;s2s15;s18;s19;s16;s3s17s20;s19;s20;s23;s24s25;s1s4;s27;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s21;s21;s21;s23;s24;s25;s26;s28;s28;s28;/rC:2.7275,1.1004,.4201;.3232,-.7128,-3.1712;1.0828,3.1993,.3252;1.3785,.8958,2.2007;1.1296,-3.6257,2.8061;.0948,-2.6615,3.3879;1.281,-3.6491,1.2872;-1.361,-2.9521,3.0071;1.7105,-2.3154,.6888;-1.8794,-2.3304,1.7087;1.9032,-2.3818,-.819;-1.9722,-.8084,1.7402;2.4721,-1.0945,-1.4299;-2.546,-.2047,.4609;1.5493,.0812,-1.3394;-4.0255,-.4967,.2369;1.6803,1.072,-.4462;.444,.1515,-2.3332;-.5062,1.2915,-2.2725;-.3359,2.3102,-1.3375;-4.5757,.169,-1.0157;.8157,2.2821,-.4129;-1.5737,1.3396,-3.1597;-1.2338,3.3692,-1.2878;-2.469,2.394,-3.1048;-2.3012,3.4064,-2.1685;2.4581,1.1327,1.755;3.6911,1.4779,2.5277;.8908,-4.6381,3.1476;2.1044,-3.3879,3.2451;.3584,-1.6282,3.1486;.1806,-2.7279,4.4758;.3513,-3.9831,.8178;2.0261,-4.4085,1.028;-1.5029,-4.0374,2.9654;-2.0106,-2.6062,3.8171;.975,-1.5445,.9308;2.647,-1.9995,1.1634;-1.26,-2.6299,.8584;-2.8697,-2.7505,1.5114;.9598,-2.6379,-1.3067;2.5962,-3.1927,-1.0617;-.9837,-.3784,1.9163;-2.5872,-.4991,2.5931;2.692,-1.2748,-2.4834;3.4202,-.8578,-.9458;-2.4016,.8801,.4796;-1.9723,-.5647,-.4011;-4.5918,-.1584,1.1104;-4.1909,-1.5751,.1713;-4.0529,-.1789,-1.9082;-5.637,-.0424,-1.1503;-4.4549,1.2526,-.9729;-1.6993,.5479,-3.8857;-1.091,4.1557,-.5592;-3.3042,2.4257,-3.7915;-3.0042,4.2277,-2.1286;3.9252,2.5326,2.3771;4.5496,.9018,2.186;3.5291,1.3014,3.5864; 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 1724 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 208 Dim 1316 ENuc 2827.2397496231 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 4.900e-06 Time for diagonalization 0.382 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.359 sec Total time needed 0.749 sec 8 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 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 1 352.25439999999975 AuxInfo=1/0/N:21,28,16,14,12,10,8,6,5,7,9,11,25,26,23,24,13,27,19,20,15,18,22,17,4,2,3,1/CRV:13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.1,26.1,27.1/rA:60nOO1O1O1CCCCCCCCCCC3CC3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s15;s2s15;s18;s19;s16;s3s17s20;s19;s20;s23;s24s25;s1s4;s27;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s21;s21;s21;s23;s24;s25;s26;s28;s28;s28;/rC:2.7275,1.1004,.4201;.3232,-.7128,-3.1712;1.0828,3.1993,.3252;1.3785,.8958,2.2007;1.1296,-3.6257,2.8061;.0948,-2.6615,3.3879;1.281,-3.6491,1.2872;-1.361,-2.9521,3.0071;1.7105,-2.3154,.6888;-1.8794,-2.3304,1.7087;1.9032,-2.3818,-.819;-1.9722,-.8084,1.7402;2.4721,-1.0945,-1.4299;-2.546,-.2047,.4609;1.5493,.0812,-1.3394;-4.0255,-.4967,.2369;1.6803,1.072,-.4462;.444,.1515,-2.3332;-.5062,1.2915,-2.2725;-.3359,2.3102,-1.3375;-4.5757,.169,-1.0157;.8157,2.2821,-.4129;-1.5737,1.3396,-3.1597;-1.2338,3.3692,-1.2878;-2.469,2.394,-3.1048;-2.3012,3.4064,-2.1685;2.4581,1.1327,1.755;3.6911,1.4779,2.5277;.8908,-4.6381,3.1476;2.1044,-3.3879,3.2451;.3584,-1.6282,3.1486;.1806,-2.7279,4.4758;.3513,-3.9831,.8178;2.0261,-4.4085,1.028;-1.5029,-4.0374,2.9654;-2.0106,-2.6062,3.8171;.975,-1.5445,.9308;2.647,-1.9995,1.1634;-1.26,-2.6299,.8584;-2.8697,-2.7505,1.5114;.9598,-2.6379,-1.3067;2.5962,-3.1927,-1.0617;-.9837,-.3784,1.9163;-2.5872,-.4991,2.5931;2.692,-1.2748,-2.4834;3.4202,-.8578,-.9458;-2.4016,.8801,.4796;-1.9723,-.5647,-.4011;-4.5918,-.1584,1.1104;-4.1909,-1.5751,.1713;-4.0529,-.1789,-1.9082;-5.637,-.0424,-1.1503;-4.4549,1.2526,-.9729;-1.6993,.5479,-3.8857;-1.091,4.1557,-.5592;-3.3042,2.4257,-3.7915;-3.0042,4.2277,-2.1286;3.9252,2.5326,2.3771;4.5496,.9018,2.186;3.5291,1.3014,3.5864; 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 4 352.25439999999975 AuxInfo=1/0/N:21,28,16,14,12,10,8,6,5,7,9,11,25,26,23,24,13,27,19,20,15,18,22,17,4,2,3,1/CRV:13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.1,26.1,27.1/rA:60nOO1O1O1CCCCCCCCCCC3CC3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s1s15;s2s15;s18;s19;s16;s3s17s20;s19;s20;s23;s24s25;s1s4;s27;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s21;s21;s21;s23;s24;s25;s26;s28;s28;s28;/rC:2.7275,1.1004,.4201;.3232,-.7128,-3.1712;1.0828,3.1993,.3252;1.3785,.8958,2.2007;1.1296,-3.6257,2.8061;.0948,-2.6615,3.3879;1.281,-3.6491,1.2872;-1.361,-2.9521,3.0071;1.7105,-2.3154,.6888;-1.8794,-2.3304,1.7087;1.9032,-2.3818,-.819;-1.9722,-.8084,1.7402;2.4721,-1.0945,-1.4299;-2.546,-.2047,.4609;1.5493,.0812,-1.3394;-4.0255,-.4967,.2369;1.6803,1.072,-.4462;.444,.1515,-2.3332;-.5062,1.2915,-2.2725;-.3359,2.3102,-1.3375;-4.5757,.169,-1.0157;.8157,2.2821,-.4129;-1.5737,1.3396,-3.1597;-1.2338,3.3692,-1.2878;-2.469,2.394,-3.1048;-2.3012,3.4064,-2.1685;2.4581,1.1327,1.755;3.6911,1.4779,2.5277;.8908,-4.6381,3.1476;2.1044,-3.3879,3.2451;.3584,-1.6282,3.1486;.1806,-2.7279,4.4758;.3513,-3.9831,.8178;2.0261,-4.4085,1.028;-1.5029,-4.0374,2.9654;-2.0106,-2.6062,3.8171;.975,-1.5445,.9308;2.647,-1.9995,1.1634;-1.26,-2.6299,.8584;-2.8697,-2.7505,1.5114;.9598,-2.6379,-1.3067;2.5962,-3.1927,-1.0617;-.9837,-.3784,1.9163;-2.5872,-.4991,2.5931;2.692,-1.2748,-2.4834;3.4202,-.8578,-.9458;-2.4016,.8801,.4796;-1.9723,-.5647,-.4011;-4.5918,-.1584,1.1104;-4.1909,-1.5751,.1713;-4.0529,-.1789,-1.9082;-5.637,-.0424,-1.1503;-4.4549,1.2526,-.9729;-1.6993,.5479,-3.8857;-1.091,4.1557,-.5592;-3.3042,2.4257,-3.7915;-3.0042,4.2277,-2.1286;3.9252,2.5326,2.3771;4.5496,.9018,2.186;3.5291,1.3014,3.5864; 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5.3807 5.5044 5.6006 5.6700 5.7503 5.7829 5.9893 6.0269 6.1824 6.3097 6.3441 6.4310 6.5437 6.6394 6.8117 6.8206 6.9059 7.0288 7.1690 7.2245 7.4349 7.5418 7.5780 7.7005 7.8038 7.8731 7.9276 7.9374 8.0181 8.1395 8.2120 8.2696 8.3469 8.3770 8.4793 8.6493 8.7441 8.8609 8.9457 9.0610 9.2113 9.3021 9.3657 9.4740 9.5814 9.6542 9.7347 9.8195 9.9268 10.0352 10.1991 10.2938 10.4365 10.5324 10.7229 10.7646 10.9132 10.9898 11.0848 11.1993 11.3058 11.3505 11.4425 11.5035 11.5846 11.7654 11.8242 11.8962 12.1117 12.1644 12.3409 12.4425 12.5549 12.7176 12.7870 12.8683 12.9086 12.9661 13.0598 13.0827 13.2046 13.2586 13.4643 13.5544 13.5811 13.6881 13.8393 13.9399 13.9818 14.1016 14.1813 14.2089 14.2850 14.3496 14.4788 14.5195 14.5517 14.6674 14.7485 14.7788 14.9100 14.9604 15.0007 15.0313 15.1033 15.1174 15.2107 15.2624 15.3301 15.3827 15.4384 15.5248 15.6686 15.8167 15.8591 15.9267 15.9707 16.0806 16.1418 16.1897 16.2944 16.3542 16.4186 16.5542 16.6433 16.7372 16.9452 17.0110 17.1250 17.1438 17.2430 17.4587 17.4714 17.5564 17.7720 17.7960 17.9101 18.0219 18.3133 18.3546 18.3776 18.6268 18.7267 18.8010 18.9017 19.0491 19.1448 19.2389 19.4893 19.5056 19.6721 19.7093 19.8699 20.0403 20.1379 20.3917 20.4951 20.6833 20.7741 20.8662 20.9871 21.0128 21.2438 21.3449 21.5401 21.6163 21.8031 21.8612 21.9881 22.0642 22.1594 22.2454 22.4105 22.6486 22.7695 22.8607 22.9651 23.0384 23.2565 23.2984 23.3802 23.4403 23.5291 23.6168 23.7443 23.8410 24.0400 24.1008 24.3943 24.4836 24.5688 24.6091 24.7893 24.9318 25.0246 25.0949 25.1731 25.2368 25.3318 25.5963 25.8124 25.9738 26.1466 26.2438 26.3587 26.5406 26.5750 26.6690 26.8584 26.9164 27.0880 27.1230 27.2945 27.3542 27.4364 27.4853 27.6376 27.6781 27.8872 28.0856 28.1376 28.4340 28.4661 28.4892 28.7062 28.8638 28.9540 29.0685 29.2131 29.3197 29.4024 29.5173 29.6866 29.8212 29.9852 30.1153 30.1717 30.2552 30.4051 30.5708 30.7674 30.8356 30.9969 31.0547 31.2227 31.2817 31.5268 31.6222 31.7013 31.7901 31.9073 31.9779 32.1725 32.2309 32.4869 32.6100 32.6854 32.7568 32.9055 32.9703 33.0619 33.1224 33.2003 33.5140 33.5471 33.6238 33.7004 33.8359 33.8714 34.0680 34.1728 34.2502 34.3252 34.4317 34.4753 34.5257 34.7547 34.9169 34.9581 35.0185 35.0265 35.3488 35.4014 35.5671 35.6121 35.7549 35.8633 35.9172 36.0385 36.2104 36.3173 36.3536 36.5214 36.7142 36.8022 36.8989 36.9493 37.2519 37.4267 37.5378 37.6216 37.7031 37.8061 37.9858 38.0698 38.0886 38.2526 38.2833 38.4327 38.5635 38.6430 38.8541 38.9075 39.0557 39.1049 39.1677 39.3202 39.3915 39.5689 39.8173 39.8319 40.0675 40.0953 40.1600 40.3516 40.5240 40.6006 40.7547 40.8090 40.9768 41.1358 41.2219 41.2990 41.4481 41.6441 41.7266 41.8215 41.9387 42.1573 42.1759 42.2152 42.4587 42.5559 42.6490 42.7089 42.9125 43.0434 43.1476 43.1826 43.2732 43.3307 43.4683 43.5413 43.6725 43.7650 43.8278 44.0629 44.0847 44.3157 44.3782 44.4573 44.6236 44.7358 44.8822 44.9596 45.0663 45.1795 45.2513 45.3573 45.5248 45.6185 45.8502 45.9006 45.9620 46.0911 46.2291 46.3888 46.5800 46.5964 46.7724 46.8356 46.9970 47.1309 47.2482 47.3945 47.4440 47.6548 47.8021 47.8706 47.9627 47.9985 48.2497 48.4597 48.6075 48.8309 49.0156 49.0586 49.1724 49.3918 49.4319 49.5855 49.6186 49.7625 49.9670 49.9818 50.1355 50.3515 50.5650 50.7008 50.8202 50.9978 51.2091 51.3979 51.4848 51.7077 51.9005 52.1212 52.3367 52.4854 52.7365 53.0734 53.2336 53.2500 53.5904 53.9160 53.9416 54.2191 54.5474 54.6226 54.6436 54.9964 55.1527 55.5471 55.7203 56.0958 56.3043 56.5521 56.5728 56.6992 57.0237 57.2750 57.4503 57.7555 58.0710 58.2570 58.3712 58.6153 58.8297 59.0075 59.3818 59.5663 59.7145 59.8843 60.1653 60.2131 60.4652 60.6713 60.8274 61.2546 61.3209 61.4578 61.5855 61.9686 62.1033 62.2007 62.2599 62.6917 62.7329 63.1559 63.5526 63.7031 63.8080 64.0818 64.1659 64.3745 64.5404 64.6751 64.7878 65.2099 65.5475 65.6082 65.8352 65.9809 66.0984 66.3580 66.4464 66.7988 67.0878 67.2862 67.4779 67.7073 67.9461 68.0200 68.2667 68.6225 68.6907 69.1186 69.1952 69.4520 69.5494 69.8895 70.2627 70.4989 70.7743 70.9742 71.0342 71.2226 71.3466 71.6432 71.7181 72.0362 72.1244 72.2461 72.4914 72.5698 72.8715 72.9612 73.2668 73.4038 73.6056 73.6752 73.8026 73.9030 74.1767 74.2930 74.4327 74.5737 74.6449 74.8052 74.8814 74.9845 75.1309 75.2420 75.3629 75.6296 75.7962 76.0573 76.4061 76.5396 76.5784 76.6330 76.6600 76.7739 76.8500 77.0783 77.2274 77.4181 77.4641 77.7705 77.9212 77.9402 78.1616 78.2657 78.3961 78.6291 78.6627 78.7833 78.9687 79.0914 79.1355 79.5255 79.6509 79.8284 79.9690 80.0425 80.1915 80.4432 80.6917 80.8686 81.0361 81.1743 81.3624 81.4492 81.5026 81.5268 81.6689 81.7431 81.8053 81.8650 81.9816 82.1415 82.3180 82.3355 82.4219 82.5299 82.6940 82.8764 82.9403 83.0167 83.2009 83.3236 83.5448 83.6004 83.7430 83.8689 84.0182 84.1801 84.3809 84.4582 84.4922 84.6414 84.7154 84.8934 85.0043 85.1085 85.1455 85.2556 85.3815 85.4358 85.5794 85.6804 85.7500 85.9548 86.1178 86.2544 86.3081 86.3982 86.4995 86.5058 86.6141 86.7589 86.8928 86.9539 87.1270 87.2303 87.2843 87.3976 87.5045 87.5650 87.7139 87.7677 87.8308 87.9854 88.0776 88.2565 88.3296 88.4375 88.4469 88.5706 88.6275 88.8266 88.9611 89.1045 89.1868 89.2637 89.3930 89.5749 89.7150 89.7341 89.8694 90.0718 90.1515 90.1821 90.2301 90.2869 90.4465 90.5551 90.6282 90.7130 90.8452 90.8765 90.9440 91.0930 91.2536 91.3757 91.4251 91.5469 91.7076 91.7822 91.9436 91.9947 92.1075 92.2346 92.3365 92.4467 92.5094 92.6303 92.6828 92.8305 92.8884 92.9930 93.0325 93.2333 93.4235 93.5150 93.5741 93.7516 93.8881 93.9396 94.1098 94.1277 94.2261 94.3525 94.5263 94.7158 94.7720 94.8632 94.9810 95.1575 95.2567 95.4087 95.5732 95.6576 95.7237 95.8435 95.9368 96.0109 96.1120 96.2283 96.5146 96.7006 96.9386 96.9864 97.0554 97.2757 97.4166 97.6436 97.7090 97.8389 97.9258 97.9856 98.0847 98.1359 98.2872 98.4758 98.6005 98.7885 98.9394 99.0210 99.0990 99.4608 99.5267 99.6828 99.8565 99.8692 99.9410 100.1971 100.3406 100.3904 100.5148 100.6951 100.8690 100.9890 101.1208 101.2162 101.3137 101.6388 101.7182 101.7885 102.0107 102.0577 102.3157 102.4652 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