Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 14s10p6d 8s4p1d 4s 4s2p1d 5s4p3d 4s2p1d 2s 0 1 2 3 4 5 6 7 N Se N O H H H H 1 2 1 3 4 4 4 4 122.97279999999998 AuxInfo=1/0/N:1,3,4,2/E:(1,2)/CRV:3.1,4.3/rA:8nNSe3NO1HHHH/rB:s1;s2;s2;s1;s1;s3;s3;/rC:-1.4013,-.4325,-.1899;-.034,.5649,-.8965;1.4784,.0667,.0138;-.3294,2.0116,-.2657;-1.3319,-1.4335,-.3284;-1.6123,-.2091,.7767;1.468,.3303,.9933;1.7624,-.8983,-.1033; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 249 RIJ-ON(X) (HFX calculated with O(N)) on functions 249 RIJ-COSX (HFX calculated with COS-X)) on IntName H4N2OSe_hess_orca HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 85 ENuc 313.4907113189 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) 5.000e-05 Converg. threshold II (energy diff.) 1.000e-06 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 COSX micro iterations for RIJONX calc off CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 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 250 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolG 5.000e-05 TolX 5.000e-05 TolErr 1.000e-06 Smallest eigenvalue 1.609e-02 Time for diagonalization 0.001 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.001 sec Total time needed 0.002 sec 7 34 7 8 1 1 1 1 122.97279999999998 AuxInfo=1/0/N:1,3,4,2/E:(1,2)/CRV:3.1,4.3/rA:8nNSe3NO1HHHH/rB:s1;s2;s2;s1;s1;s3;s3;/rC:-1.4013,-.4325,-.1899;-.034,.5649,-.8965;1.4784,.0667,.0138;-.3294,2.0116,-.2657;-1.3319,-1.4335,-.3284;-1.6123,-.2091,.7767;1.468,.3303,.9933;1.7624,-.8983,-.1033; 0 1 Freq RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 0.00 0.00 0.00 0.00 0.00 0.00 176.27 246.52 290.26 360.32 363.11 545.16 589.64 671.32 750.17 989.64 996.67 1046.25 1626.60 1637.22 3566.94 3568.89 3694.23 3694.82 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.014446 -0.031034 -0.003994 -0.017203 -0.002667 -0.001568 0.001154 0.031773 0.005800 0.081928 0.013990 0.006385 -0.218191 0.016953 -0.459326 0.225104 -0.398954 0.125015 0.093673 0.460103 -0.106404 -0.270167 -0.101539 0.437130 0.170348 -0.133169 0.101960 -0.007905 0.053614 -0.014389 -0.127244 -0.186655 0.080200 -0.009188 0.083521 -0.104652 0.358092 -0.105583 -0.015582 0.388998 -0.315978 0.192750 -0.282245 -0.438526 0.147127 -0.298776 -0.221080 -0.067381 0.037690 -0.008024 0.031185 0.001728 0.009072 -0.042556 -0.035861 -0.022587 0.025726 -0.000637 -0.051546 0.109353 0.285341 -0.058525 0.508931 -0.085193 0.377664 -0.081905 -0.037854 0.371988 -0.077487 -0.312916 -0.158247 0.457548 -0.000177 0.100118 0.001921 0.041428 0.014969 0.030518 0.117063 -0.170203 -0.087929 -0.283775 -0.006955 -0.072181 -0.284203 0.107072 -0.167996 0.013138 0.039097 0.016828 0.414830 0.169400 -0.173133 -0.509122 -0.403893 0.274546 -0.047834 -0.158533 -0.121645 -0.022510 0.013961 0.057876 0.062716 -0.039332 -0.079859 0.089051 0.107119 -0.107363 0.473843 -0.183742 0.294474 -0.515395 0.071959 -0.275022 0.339574 0.192543 -0.139045 -0.155001 -0.125034 0.090081 -0.165944 -0.024297 0.010174 0.043038 0.007755 0.002617 -0.153604 -0.031236 -0.031659 -0.030733 -0.005413 -0.001985 0.342581 -0.030328 0.174440 0.492291 -0.225952 0.216127 0.400325 0.368966 -0.148230 0.321650 0.137448 -0.117272 0.272338 0.081295 -0.045674 0.003796 -0.026432 0.036619 -0.285759 -0.013247 -0.088028 -0.002941 0.013496 -0.006360 -0.198745 0.095618 -0.233961 -0.404907 0.253924 -0.250784 0.344640 0.394849 -0.208978 0.194800 0.166292 -0.215902 0.095542 0.127825 -0.103457 -0.061541 -0.011048 -0.003902 0.113685 -0.089444 0.116201 0.002805 0.000523 0.000086 0.505426 0.134326 -0.002944 0.439351 0.017334 0.005091 0.412924 0.131095 0.052229 0.511070 0.041057 0.072856 -0.015101 -0.099032 0.095048 -0.003139 0.031140 -0.034689 0.034020 -0.091205 0.099981 -0.000553 0.000358 0.006102 -0.502663 -0.096664 -0.066564 -0.448054 0.032931 -0.043251 0.423227 0.184350 0.016589 0.519251 0.077910 0.003623 0.013388 -0.046749 -0.048751 -0.006834 -0.001770 -0.000507 -0.008936 0.046571 0.047540 0.020434 0.007044 0.002558 -0.401795 -0.112056 0.220528 0.434651 0.305198 -0.036311 0.490685 -0.140649 0.101276 -0.374418 -0.023197 -0.269581 0.001228 0.052895 0.035443 -0.015696 0.079487 0.024277 -0.024385 0.051911 0.037012 0.093301 -0.466943 -0.168516 0.351741 0.101899 -0.139267 -0.348642 -0.235923 0.026610 0.439612 -0.117371 0.088069 -0.372299 -0.020123 -0.209217 0.016775 -0.043067 -0.056970 -0.006487 0.026079 0.029073 0.006499 -0.045457 -0.058035 0.017050 -0.073654 -0.063233 -0.411866 -0.108613 0.210947 0.411630 0.293485 -0.045899 -0.481427 0.140836 -0.110613 0.395740 0.030576 0.269934 0.027033 0.038245 -0.035598 -0.002037 -0.000334 -0.000085 0.034472 -0.029027 0.041664 -0.000214 -0.000138 -0.000111 -0.194784 -0.060823 0.447739 -0.100732 -0.466567 0.067488 -0.249705 0.426915 -0.098680 -0.146468 0.000764 -0.492413 0.028911 0.039906 -0.034955 0.000165 -0.000471 -0.001924 -0.033857 0.027436 -0.037841 -0.000998 0.004209 0.003880 -0.202196 -0.062310 0.464226 -0.105575 -0.491493 0.072447 0.240344 -0.411885 0.096359 0.139103 -0.000019 0.467654 0.007319 0.025848 -0.030941 -0.000200 -0.000029 -0.000018 0.009674 -0.019704 0.028892 0.000076 0.000015 0.000002 0.029344 -0.497110 -0.087897 -0.122929 0.137878 0.519072 0.002346 -0.143654 -0.468578 -0.130436 0.419514 0.067288 -0.006943 -0.022453 0.027414 -0.000004 -0.000082 0.000072 0.011280 -0.021690 0.032732 0.000016 -0.000097 0.000080 -0.024359 0.436150 0.077449 0.110271 -0.122001 -0.462525 0.001471 -0.162806 -0.533226 -0.147594 0.470000 0.075588 0.012555 -0.059760 -0.050755 0.000048 -0.000019 -0.000017 -0.004819 0.019423 0.016420 0.000075 0.000206 0.000025 -0.046251 0.692524 0.098266 -0.132578 0.135626 0.608567 0.001926 -0.052826 -0.201849 0.064427 -0.216565 -0.026938 0.003989 -0.019593 -0.016381 -0.000010 -0.000057 -0.000040 0.015148 -0.059890 -0.049816 -0.000122 0.000358 0.000024 -0.015213 0.228224 0.032531 -0.042822 0.043261 0.195566 -0.004870 0.158964 0.610387 -0.200261 0.672798 0.084140 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 176.27 246.52 290.26 360.32 363.11 545.16 589.64 671.32 750.17 989.64 996.67 1046.25 1626.60 1637.22 3566.94 3568.89 3694.23 3694.82 0.005627 0.000168 0.008639 0.001435 0.008517 0.060827 0.000025 0.000010 0.008216 0.000054 0.003581 0.001257 0.000023 0.002500 0.000147 0.000451 0.000169 0.000641 -0.074049 -0.010998 -0.004744 0.001689 -0.003978 -0.012235 -0.016932 0.087519 0.026316 -0.014245 0.015829 0.031328 -0.009650 0.044484 0.080278 0.242480 0.041463 0.017648 0.004715 0.001259 -0.001182 0.003045 -0.000210 0.000709 -0.006143 0.066109 -0.061706 -0.007053 -0.002168 -0.000146 -0.009957 0.058952 -0.002613 -0.005826 0.021218 0.027796 -0.004640 -0.000154 -0.001292 0.002525 -0.031663 0.038617 -0.011800 -0.002751 0.000220 -0.000929 0.009029 -0.019211 -0.003143 0.008450 0.009344 -0.003693 0.017119 0.018295 122.97279999999998 AuxInfo=1/0/N:1,3,4,2/E:(1,2)/CRV:3.1,4.3/rA:8nNSe3NO1HHHH/rB:s1;s2;s2;s1;s1;s3;s3;/rC:-1.4013,-.4325,-.1899;-.034,.5649,-.8965;1.4784,.0667,.0138;-.3294,2.0116,-.2657;-1.3319,-1.4335,-.3284;-1.6123,-.2091,.7767;1.468,.3303,.9933;1.7624,-.8983,-.1033; -2587.12484228 313.49071132 -2900.61555360 -4221.45371896 1320.83816536 -5171.33588925 2584.21104697 2.00112754 29.999983735186 29.999983735186 59.999967470372 -61.183153915550 -3.303922994365 -64.487076909915 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -12397.8642 -1600.9542 -1436.1406 -1436.1218 -1436.0561 -529.2441 -398.5297 -398.5281 -223.7620 -166.3115 -166.2566 -166.0796 -64.4376 -64.4240 -64.2348 -64.2341 -64.1633 -29.7166 -26.5590 -26.0260 -19.6003 -15.7714 -15.3886 -14.9469 -12.8377 -11.1966 -10.0233 -8.9995 -8.5247 -8.1013 1.3173 1.6087 2.9171 3.8453 4.6506 4.9517 5.4002 9.0392 13.0956 14.0336 14.5908 15.1973 15.5540 15.9636 19.0014 20.8527 21.9250 24.5920 24.8575 25.6514 26.2121 26.9848 27.3400 27.5671 28.1322 28.8558 30.7849 32.3169 33.5236 38.7639 40.7970 46.7977 47.3370 47.9086 51.0555 52.3705 52.7718 54.5381 56.3237 57.2099 59.0982 60.1546 61.8562 62.8816 66.2955 68.3579 69.0521 89.0106 89.5287 90.0728 94.1606 95.9963 517.4718 519.3753 695.7681 -0.0000000 0 1 2 3 4 5 6 7 N Se N O H H H H -0.913169 1.123472 -0.912682 -0.695591 0.340966 0.358137 0.358005 0.340862 0 1 2 3 4 5 6 7 N Se N O H H H H -0.605075 0.844144 -0.605006 -0.577699 0.232037 0.239837 0.239813 0.231950 0 1 2 3 4 5 6 7 N Se N O H H H H 7.9132 32.8765 7.9127 8.6956 0.6590 0.6419 0.6420 0.6591 7.0000 34.0000 7.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9132 1.1235 -0.9127 -0.6956 0.3410 0.3581 0.3580 0.3409 2.7101 3.5802 2.7102 1.8266 0.8539 0.8495 0.8496 0.8540 2.7101 3.5802 2.7102 1.8266 0.8539 0.8495 0.8496 0.8540 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9354 0.8355 0.8256 0.9354 1.6664 0.8256 0.8355 0 1 0 4 0 5 1 2 1 3 2 6 2 7 -0.002985080 -2587.107797681134 0.27651 0.03288 0.30939 -4.29936 2.31907 -1.98028 6.57062 -6.13735 0.43327 2.05060 5.21222 298.15 1.00 127.00 -2587.10779768 0.05653055 0.00290935 0.00141627 0.00141627 -2587.04552524 0.00574190 0.05653055 0.06227244 -2587.04552524 0.00094421 -2587.04458103 0.00000000 0.00462513 0.01198346 0.01920981 0.03581840 -2587.04458103 -0.03581840 -2587.08039943 0.02739825