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 8 9 10 11 12 F Se C C C C C C H H H H H 1 2 3 3 3 3 3 3 4 4 4 4 4 170.02260319999993 AuxInfo=1/0/N:6,5,7,4,8,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13nFSeC3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s4;s5;s6;s7;s8;/rC:3.5489,.3367,.0402;2.6292,-1.0626,-.0152;.9842,-.4125,.026;.6826,1.0062,.119;-.6176,1.3877,.0851;-1.6445,.405,-.0395;-1.3674,-.987,-.1134;-.0811,-1.4131,-.0708;1.4736,1.7402,.214;-.8864,2.4348,.1517;-2.6791,.7348,-.0749;-2.1829,-1.6942,-.2012;.1408,-2.4758,-.1211; 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 456 RIJ-ON(X) (HFX calculated with O(N)) on functions 456 RIJ-COSX (HFX calculated with COS-X)) on IntName C6FH5Se_opt_orca HFTyp RHF Charge 2 Mult 1 NEL 82 Dim 147 ENuc 578.1200776687 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-05 Converg. threshold II (energy diff.) 1.000e-08 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 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 5.439e-04 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.002 sec Total time needed 0.006 sec 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 456 RIJ-ON(X) (HFX calculated with O(N)) on functions 456 RIJ-COSX (HFX calculated with COS-X)) on IntName C6FH5Se_opt_orca HFTyp RHF Charge 2 Mult 1 NEL 82 Dim 147 ENuc 578.1354790411 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 1 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-05 Converg. threshold II (energy diff.) 1.000e-08 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 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 5.439e-04 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.003 sec Total time needed 0.006 sec 9 34 6 6 6 6 6 6 1 1 1 1 1 170.02260319999993 AuxInfo=1/0/N:6,5,7,4,8,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13nFSeC3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s4;s5;s6;s7;s8;/rC:3.5489,.3367,.0402;2.6292,-1.0626,-.0152;.9842,-.4125,.026;.6826,1.0062,.119;-.6176,1.3877,.0851;-1.6445,.405,-.0395;-1.3674,-.987,-.1134;-.0811,-1.4132,-.0708;1.4736,1.7402,.214;-.8864,2.4348,.1517;-2.6791,.7348,-.0749;-2.1829,-1.6942,-.2012;.1408,-2.4758,-.1211; 2 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 -2730.386514069613 0 1 2 3 4 5 6 7 8 9 10 11 12 F Se C C C C C C H H H H H -0.190974 1.194735 -0.087947 -0.019943 -0.049813 0.162390 -0.062971 -0.019341 0.211915 0.216296 0.221920 0.216331 0.207402 0 1 2 3 4 5 6 7 8 9 10 11 12 F Se C C C C C C H H H H H 9.3222 32.6703 6.1699 6.1473 6.1555 6.0874 6.1595 6.1732 0.6310 0.6203 0.6035 0.6213 0.6384 9.0000 34.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.3222 1.3297 -0.1699 -0.1473 -0.1555 -0.0874 -0.1595 -0.1732 0.3690 0.3797 0.3965 0.3787 0.3616 1.0910 2.8197 3.6239 3.6501 3.6533 3.4651 3.6791 3.6550 0.8480 0.8346 0.8210 0.8352 0.8461 1.0910 2.8197 3.6239 3.6501 3.6533 3.4651 3.6791 3.6550 0.8480 0.8346 0.8210 0.8352 0.8461 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 0.9680 1.5715 0.1275 1.0386 1.0165 1.5924 0.8502 1.1688 0.8434 1.1940 0.8323 1.6036 0.8434 0.8539 0 1 1 2 1 5 2 3 2 7 3 4 3 8 4 5 4 9 5 6 5 10 6 7 6 11 7 12 2.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 F Se C C C C C C H H H H H -0.322235 1.329652 -0.169943 -0.147307 -0.155471 -0.087403 -0.159458 -0.173240 0.369010 0.379695 0.396469 0.378673 0.361560 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 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 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 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 -12410.0218 -1613.1411 -1448.3261 -1448.2799 -1448.2604 -694.7598 -297.8876 -296.5963 -296.1921 -295.9242 -295.1798 -295.1555 -235.8569 -178.4236 -178.2743 -178.1923 -76.5236 -76.4451 -76.4004 -76.2410 -76.2296 -47.4532 -37.6825 -35.4200 -34.1588 -32.4615 -29.6148 -29.3266 -27.1948 -26.0425 -25.6746 -25.4201 -24.9372 -24.3484 -24.1335 -22.9693 -22.7426 -21.8197 -21.6670 -20.0333 -19.0750 -15.3995 -11.7215 -10.9153 -9.8943 -8.2626 -5.8226 -5.2235 -4.4944 -4.2594 -3.5854 -3.1613 -2.7593 -2.1636 -1.5881 -0.8772 -0.5569 1.4815 1.6883 2.3823 2.4954 3.0426 3.1861 3.9807 4.4447 4.9292 5.3400 5.8125 5.9064 6.2946 6.4773 6.9810 7.2780 7.8173 8.0409 8.6025 10.1340 11.6098 11.9904 12.5575 14.3586 16.0016 16.0150 16.4876 16.9238 17.2505 17.8492 18.3702 18.4730 19.5265 19.7275 21.4217 22.9933 23.6416 23.9187 23.9458 24.3590 24.6854 25.2829 25.6301 27.7686 28.8435 29.2692 30.2228 30.3693 30.8082 31.1955 31.7985 33.5509 34.9142 37.8735 38.5654 41.5612 44.0999 44.4847 45.3738 46.4817 46.7600 47.4464 49.0312 49.3525 51.2017 51.8855 54.3791 57.5417 60.1210 60.8490 61.6589 61.8532 62.7756 64.5348 64.7334 65.7553 71.5140 73.8962 75.2225 78.2107 80.1723 81.7772 83.7117 348.9775 359.0166 359.7995 368.9350 373.8646 382.6237 876.8131 170.02260319999993 AuxInfo=1/0/N:6,5,7,4,8,3,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:13nFSeC3C3C3C3C3C3HHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s4;s5;s6;s7;s8;/rC:3.5485,.337,.0394;2.6291,-1.0624,-.016;.9841,-.4125,.0264;.6826,1.006,.1195;-.6175,1.3877,.0851;-1.6445,.4051,-.0398;-1.3675,-.987,-.1135;-.0811,-1.4132,-.0704;1.4736,1.7401,.215;-.8862,2.4347,.1517;-2.679,.7349,-.0758;-2.1829,-1.6943,-.2012;.1408,-2.4759,-.1205; -2730.39917911 578.12007767 -3308.51925678 -4906.98372929 1598.46447252 -5456.75335717 2726.35417807 2.00148367 41.000318127709 41.000318127709 82.000636255417 -71.986963012887 -4.251313508783 -76.238276521671 -0.007610646 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 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 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 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 -12410.0218 -1613.1411 -1448.3261 -1448.2799 -1448.2604 -694.7601 -297.8873 -296.5964 -296.1921 -295.9238 -295.1799 -295.1558 -235.8570 -178.4237 -178.2743 -178.1923 -76.5237 -76.4452 -76.4005 -76.2411 -76.2297 -47.4539 -37.6830 -35.4200 -34.1588 -32.4616 -29.6151 -29.3266 -27.1952 -26.0426 -25.6747 -25.4206 -24.9376 -24.3486 -24.1334 -22.9693 -22.7429 -21.8192 -21.6675 -20.0332 -19.0748 -15.3995 -11.7213 -10.9151 -9.8946 -8.2622 -5.8227 -5.2238 -4.4939 -4.2590 -3.5849 -3.1611 -2.7595 -2.1635 -1.5877 -0.8776 -0.5571 1.4814 1.6882 2.3819 2.4956 3.0433 3.1862 3.9806 4.4447 4.9300 5.3406 5.8124 5.9067 6.2943 6.4772 6.9810 7.2769 7.8172 8.0409 8.6024 10.1333 11.6100 11.9899 12.5578 14.3588 16.0009 16.0147 16.4879 16.9238 17.2505 17.8490 18.3702 18.4727 19.5265 19.7263 21.4222 22.9930 23.6413 23.9185 23.9461 24.3586 24.6856 25.2823 25.6303 27.7690 28.8433 29.2689 30.2232 30.3695 30.8083 31.1957 31.7982 33.5529 34.9153 37.8743 38.5667 41.5609 44.0991 44.4843 45.3744 46.4830 46.7610 47.4468 49.0299 49.3534 51.2031 51.8856 54.3784 57.5425 60.1214 60.8487 61.6598 61.8528 62.7760 64.5350 64.7333 65.7545 71.5141 73.8961 75.2228 78.2110 80.1725 81.7765 83.7122 348.9777 359.0174 359.7994 368.9376 373.8632 382.6231 876.8138 2.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 F Se C C C C C C H H H H H -0.322244 1.329670 -0.169958 -0.147300 -0.155501 -0.087389 -0.159483 -0.173225 0.369023 0.379695 0.396461 0.378676 0.361575 0 1 2 3 4 5 6 7 8 9 10 11 12 F Se C C C C C C H H H H H -0.190970 1.194760 -0.087959 -0.019990 -0.049792 0.162376 -0.062952 -0.019351 0.211925 0.216291 0.221919 0.216331 0.207413 0 1 2 3 4 5 6 7 8 9 10 11 12 F Se C C C C C C H H H H H 9.3222 32.6703 6.1700 6.1473 6.1555 6.0874 6.1595 6.1732 0.6310 0.6203 0.6035 0.6213 0.6384 9.0000 34.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.3222 1.3297 -0.1700 -0.1473 -0.1555 -0.0874 -0.1595 -0.1732 0.3690 0.3797 0.3965 0.3787 0.3616 1.0910 2.8197 3.6239 3.6501 3.6533 3.4651 3.6791 3.6550 0.8479 0.8346 0.8210 0.8352 0.8461 1.0910 2.8197 3.6239 3.6501 3.6533 3.4651 3.6791 3.6550 0.8479 0.8346 0.8210 0.8352 0.8461 -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 0.9680 1.5715 0.1275 1.0386 1.0165 1.5924 0.8502 1.1688 0.8434 1.1941 0.8323 1.6036 0.8434 0.8539 0 1 1 2 1 5 2 3 2 7 3 4 3 8 4 5 4 9 5 6 5 10 6 7 6 11 7 12 -0.007610764 -2730.386513126522 -25.03537 21.95907 -3.07629 8.44562 -8.21341 0.23221 0.08222 -0.11395 -0.03173 3.08521 7.84198