Orca 5.0.4 RELEASE 1 2 3 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 C F F C H H H H 1 2 2 1 3 3 3 3 62.0182064 AuxInfo=1/0/N:4,1,2,3/E:(3,4)/rA:8nCFFCHHHH/rB:s1;s1;s1;s1;s4;s4;s4;/rC:.7156,-.0828,-.0506;1.2358,-.1969,1.2006;1.2591,1.0309,-.6084;-.7807,.0301,.0129;1.0544,-.9423,-.6344;-1.0834,.8746,.6314;-1.2077,-.8788,.4346;-1.1931,.1653,-.986; 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 240 RIJ-ON(X) (HFX calculated with O(N)) on functions 240 RIJ-COSX (HFX calculated with COS-X)) on IntName C2F2H4_hess_orca HFTyp RHF Charge 0 Mult 1 NEL 34 Dim 68 ENuc 132.5761142365 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 7.788e-03 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 0.001 sec 6 9 9 6 1 1 1 1 62.0182064 AuxInfo=1/0/N:4,1,2,3/E:(3,4)/rA:8nCFFCHHHH/rB:s1;s1;s1;s1;s4;s4;s4;/rC:.7156,-.0828,-.0506;1.2358,-.1969,1.2006;1.2591,1.0309,-.6084;-.7807,.0301,.0129;1.0544,-.9423,-.6344;-1.0834,.8746,.6314;-1.2077,-.8788,.4346;-1.1931,.1653,-.986; 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 0.00 253.45 399.32 478.01 582.87 904.72 1005.49 1190.33 1205.35 1216.31 1448.46 1451.09 1502.74 1540.82 1544.16 3133.72 3139.18 3225.80 3228.25 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 -0.000100 -0.004097 0.007038 -0.006938 0.036175 0.013973 0.008667 -0.026434 -0.027964 -0.002025 -0.007812 0.010263 0.000580 -0.018063 0.028137 -0.008465 -0.350801 0.475551 -0.039689 -0.235049 -0.516491 0.040308 0.562224 0.070344 0.000108 0.079996 -0.114068 -0.189047 0.017686 -0.051038 0.191837 0.038414 -0.033221 -0.003198 -0.118756 0.175020 -0.002073 0.094429 -0.136602 0.005826 -0.210447 0.304617 0.400456 -0.226252 0.361253 -0.419977 -0.253203 0.332507 -0.179758 0.039312 0.025540 0.180578 0.142677 -0.155149 0.174014 -0.092935 0.193423 -0.273747 -0.069895 -0.050818 -0.401722 -0.023259 -0.023336 -0.613309 -0.145626 -0.119283 -0.127245 -0.187725 -0.145815 -0.136985 -0.216472 -0.131716 -0.042407 0.218989 0.149892 0.066147 -0.169571 0.138397 0.067664 0.065165 -0.207302 -0.116458 -0.017480 -0.014416 -0.202969 0.183454 0.122736 -0.697113 -0.153849 -0.118022 0.146612 -0.218056 -0.172743 0.124479 -0.244904 -0.147584 -0.066529 0.094439 0.064776 -0.054835 0.008040 -0.095110 -0.056043 -0.084607 0.040679 0.213866 0.065588 0.048817 -0.371642 0.010426 -0.001756 -0.325075 -0.071136 -0.044173 0.523926 -0.181786 -0.171818 0.506901 -0.221253 -0.109917 0.000784 0.072409 -0.104368 0.053198 -0.008983 0.085840 -0.054994 -0.077719 0.039802 0.002320 0.092264 -0.133585 -0.000127 0.002446 -0.001858 0.014835 -0.159886 0.217212 0.630204 -0.085495 0.134606 -0.648056 -0.085152 0.117412 -0.279248 0.023672 -0.019427 0.046943 0.000409 0.072857 0.043437 0.047586 -0.019297 0.113265 -0.120409 -0.068420 -0.530113 -0.011272 -0.091414 0.727817 0.043409 0.001548 -0.008481 0.046667 0.133163 0.085148 0.169302 -0.005990 -0.028610 -0.201879 -0.224078 0.026556 0.027168 0.128464 0.015805 0.077517 -0.004885 -0.001554 0.090039 0.097039 -0.384960 -0.249029 -0.392942 -0.473337 0.018299 -0.064909 0.127039 -0.148983 -0.272606 0.292300 -0.260681 -0.084910 0.039164 0.216950 -0.190824 0.012939 -0.000886 0.073154 -0.034582 -0.129832 0.038289 -0.012268 -0.080932 0.084368 0.152008 0.462644 -0.482698 0.035973 0.171500 -0.229665 -0.426076 0.053912 -0.082112 0.325517 0.154863 -0.037418 -0.102881 -0.013152 -0.039573 0.013640 -0.008500 -0.001861 0.011643 -0.002214 -0.000642 -0.076962 0.039496 0.037919 0.654483 0.091532 0.269219 0.285725 0.141053 0.059199 0.358911 -0.220636 -0.098097 0.367304 -0.123938 -0.163449 -0.017727 -0.076421 0.104369 -0.003140 0.018254 0.001104 0.007316 -0.009934 -0.017773 -0.015170 0.036984 -0.038246 0.123675 0.548517 -0.731603 0.057048 -0.135713 0.230413 0.080307 0.051192 0.108506 0.052238 -0.150881 -0.081054 -0.139812 -0.021215 -0.015006 0.014796 -0.003709 0.003641 0.015034 0.001458 -0.004857 0.149926 0.021120 0.015386 0.509776 0.175314 0.111899 -0.386866 -0.112085 -0.073346 -0.403400 0.162992 -0.234484 -0.402250 -0.182651 0.214326 0.004309 0.037350 -0.049089 0.000890 -0.005089 0.003413 -0.001744 -0.001836 0.006212 -0.000632 0.024223 -0.031224 -0.021318 -0.129729 0.182298 0.014430 -0.393048 0.545490 -0.310549 0.285246 0.242040 0.289733 -0.365647 -0.194235 -0.039118 -0.029626 -0.025768 0.004064 0.000800 0.004330 0.004015 0.004081 -0.000032 0.013034 -0.029281 -0.023501 0.179616 0.017610 0.030820 -0.432068 -0.139250 -0.070985 0.189275 0.171010 0.567236 0.221727 0.560549 -0.021009 -0.009650 0.028155 0.019130 0.000057 -0.000292 0.000017 0.000072 -0.000067 -0.000277 -0.046507 0.000675 0.000865 0.133484 -0.328077 -0.222333 0.136488 -0.392413 -0.287154 0.203956 0.450503 -0.210020 0.192790 -0.066782 0.486146 0.028029 -0.059923 -0.040574 -0.000525 0.000753 -0.000475 -0.000536 -0.000200 0.000852 -0.023014 0.009668 0.006872 -0.291625 0.696885 0.472110 0.086203 -0.260044 -0.190526 0.084455 0.175618 -0.079288 0.081206 -0.024072 0.192185 0.000336 -0.002183 0.000991 -0.000265 0.000111 -0.000434 0.000302 0.000436 -0.000246 -0.001288 -0.062391 0.069010 -0.004627 0.011022 0.005976 -0.023831 0.056643 0.060322 0.292173 0.617796 -0.280516 -0.253070 0.073672 -0.607079 -0.002934 0.007822 0.005613 -0.000188 -0.000219 -0.000332 -0.000136 -0.000278 -0.000143 0.008629 0.068464 0.062211 0.036049 -0.078359 -0.053074 0.221864 -0.612839 -0.446747 -0.134929 -0.281400 0.146078 -0.184732 0.072989 -0.445475 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 253.45 399.32 478.01 582.87 904.72 1005.49 1190.33 1205.35 1216.31 1448.46 1451.09 1502.74 1540.82 1544.16 3133.72 3139.18 3225.80 3228.25 0.000015 0.000027 0.001508 0.000704 0.000367 0.002272 0.003140 0.003699 0.007007 0.000314 0.002067 0.003420 0.000004 0.000283 0.000226 0.000728 0.000137 0.000177 -0.000465 -0.002230 0.003205 -0.000189 -0.002867 0.004292 -0.038623 -0.003016 -0.002621 -0.018727 0.015610 0.010485 0.010760 0.012886 0.009253 0.000567 0.027090 -0.039216 -0.053346 -0.007263 -0.015530 -0.018921 -0.032995 -0.047457 0.011167 0.058399 -0.058921 -0.012389 -0.003036 -0.012308 -0.001868 -0.026636 0.036792 -0.057442 -0.009042 -0.006177 0.001317 -0.001490 0.000437 -0.012601 0.009131 0.006368 -0.009477 0.009580 0.006688 0.006327 -0.021759 -0.014635 -0.000309 -0.007950 0.008567 0.001157 0.010076 0.008604 62.0182064 AuxInfo=1/0/N:4,1,2,3/E:(3,4)/rA:8nCFFCHHHH/rB:s1;s1;s1;s1;s4;s4;s4;/rC:.7156,-.0828,-.0506;1.2358,-.1969,1.2006;1.2591,1.0309,-.6084;-.7807,.0301,.0129;1.0544,-.9423,-.6344;-1.0834,.8746,.6314;-1.2077,-.8788,.4346;-1.1931,.1653,-.986; -277.77497803 132.57611424 -410.35109227 -646.90728672 236.55619446 -553.89135002 276.11637199 2.00600691 17.000007334335 17.000007334335 34.000014668671 -17.856199323085 -1.531603125174 -19.387802448259 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 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 -682.8787 -682.8760 -288.4927 -284.2422 -37.2951 -35.6126 -23.5178 -19.7748 -16.9544 -16.5955 -15.6365 -13.5892 -13.1393 -12.8538 -12.2992 -12.2442 -10.7197 4.2873 4.5804 4.6266 5.5235 6.1764 6.8119 7.3991 12.9800 14.1429 14.9110 15.2032 15.2777 16.2110 22.3591 24.9617 26.6302 26.8774 28.3578 29.5964 30.0677 31.9046 32.6593 33.2735 33.8133 34.2059 34.6257 35.1417 35.3935 36.2628 37.7831 39.9169 45.3388 47.2665 48.6325 50.6871 52.4472 54.9061 55.0797 59.1681 60.4247 62.0027 66.3917 67.7872 68.5115 73.2876 80.4529 82.9218 372.6741 382.9189 889.0089 895.9689 -0.0000000 0 1 2 3 4 5 6 7 C F F C H H H H 0.538788 -0.332989 -0.332861 -0.739331 0.150067 0.250007 0.232698 0.233622 0 1 2 3 4 5 6 7 C F F C H H H H 0.240622 -0.193091 -0.192700 -0.388568 0.097112 0.149061 0.143616 0.143947 0 1 2 3 4 5 6 7 C F F C H H H H 5.4612 9.3330 9.3329 6.7393 0.8499 0.7500 0.7673 0.7664 6.0000 9.0000 9.0000 6.0000 1.0000 1.0000 1.0000 1.0000 0.5388 -0.3330 -0.3329 -0.7393 0.1501 0.2500 0.2327 0.2336 3.8452 1.0521 1.0523 3.7161 0.9143 0.9070 0.9069 0.9067 3.8452 1.0521 1.0523 3.7161 0.9143 0.9070 0.9069 0.9067 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9881 0.9894 0.9714 0.9090 0.9111 0.9133 0.9128 0 1 0 2 0 3 0 4 3 5 3 6 3 7 -0.002055240 -277.754720190092 -5.86129 5.22351 -0.63777 -1.92049 1.48390 -0.43659 -1.36340 1.05870 -0.30470 0.83079 2.11169 298.15 1.00 66.05 -277.75472019 0.06253589 0.00136611 0.00141627 0.00141627 -277.68798565 0.00419866 0.06253589 0.06673454 -277.68798565 0.00094421 -277.68704144 0.00000000 0.00203717 0.01144997 0.01828383 0.03177097 -277.68704144 -0.03177097 -277.71881241 0.03590778