Orca 5.0.4 RELEASE 1 2 3 4 5 8s4p1d 10s7p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s3p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 N S F F N C H H H H H H 1 2 3 3 1 4 5 5 5 5 5 5 110.0859064 AuxInfo=1/0/N:6,3,4,1,5,2/E:(2,3)/rA:12nNSFFNCHHHHHH/rB:s1;s2;s2;s2;s5;s1;s1;s5;s6;s6;s6;/rC:-1.5384,-.7311,.1535;-.9148,.8238,.3433;-.2354,.281,1.8072;-1.5546,1.1693,-1.2309;.6161,.856,-.3377;1.5873,-.1831,-.0371;-2.3297,-.7384,-.4721;-1.7263,-1.1743,1.0399;.5034,1.0148,-1.3278;2.3927,-.0676,-.7603;2.0111,-.0546,.9536;1.1886,-1.1956,-.1315; 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 362 RIJ-ON(X) (HFX calculated with O(N)) on functions 362 RIJ-COSX (HFX calculated with COS-X)) on IntName CF2H6N2S_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 105 ENuc 373.9699572619 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 6.376e-03 Time for diagonalization 0.002 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 0.003 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 362 RIJ-ON(X) (HFX calculated with O(N)) on functions 362 RIJ-COSX (HFX calculated with COS-X)) on IntName CF2H6N2S_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 105 ENuc 373.9731773417 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 6.374e-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 0.003 sec 7 16 9 9 7 6 1 1 1 1 1 1 110.0859064 AuxInfo=1/0/N:6,3,4,1,5,2/E:(2,3)/rA:12nNSFFNCHHHHHH/rB:s1;s2;s2;s2;s5;s1;s1;s5;s6;s6;s6;/rC:-1.5384,-.7311,.1535;-.9148,.8238,.3433;-.2354,.281,1.8072;-1.5546,1.1693,-1.2309;.6161,.856,-.3377;1.5873,-.1831,-.0371;-2.3297,-.7384,-.4721;-1.7263,-1.1743,1.0399;.5034,1.0148,-1.3278;2.3927,-.0676,-.7603;2.0111,-.0546,.9536;1.1886,-1.1956,-.1315; 0 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 -747.877693453211 0 1 2 3 4 5 6 7 8 9 10 11 N S F F N C H H H H H H -0.578366 1.120633 -0.458971 -0.495026 -0.432525 -0.281948 0.246435 0.245320 0.251150 0.129336 0.134923 0.119040 0 1 2 3 4 5 6 7 8 9 10 11 N S F F N C H H H H H H 7.8676 14.7042 9.5121 9.5421 7.6963 6.4968 0.6260 0.6293 0.6228 0.7797 0.7506 0.7724 7.0000 16.0000 9.0000 9.0000 7.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.8676 1.2958 -0.5121 -0.5421 -0.6963 -0.4968 0.3740 0.3707 0.3772 0.2203 0.2494 0.2276 2.7640 3.3975 0.8188 0.7790 2.8491 3.7193 0.8458 0.8467 0.8402 0.9124 0.9033 0.9067 2.7640 3.3975 0.8188 0.7790 2.8491 3.7193 0.8458 0.8467 0.8402 0.9124 0.9033 0.9067 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 1.0439 0.8097 0.8120 0.6593 0.6251 1.0320 0.9406 0.7986 0.9186 0.9083 0.9077 0 1 0 6 0 7 1 2 1 3 1 4 4 5 4 8 5 9 5 10 5 11 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 N S F F N C H H H H H H -0.867633 1.295826 -0.512082 -0.542108 -0.696273 -0.496832 0.373974 0.370707 0.377207 0.220273 0.249387 0.227553 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 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 -2443.0851 -681.7269 -681.3781 -398.9331 -398.9279 -284.7840 -228.3231 -171.0087 -170.8785 -170.6779 -35.0109 -34.2818 -28.4976 -27.1885 -22.3382 -19.9119 -16.8952 -16.2902 -15.5310 -15.2642 -14.3587 -13.1806 -12.2870 -12.2254 -12.0223 -11.8642 -11.8023 -10.4595 -8.9596 -8.3084 1.9106 2.7804 3.1425 4.1637 4.6965 5.0804 5.4027 6.1364 6.4948 6.6195 11.8974 13.6637 14.1341 14.5942 15.2942 16.1450 17.1834 17.6529 19.0910 20.1280 21.8289 22.1025 23.5436 25.6347 25.7401 26.7960 27.1843 27.2254 28.0505 28.1383 28.3719 29.1372 29.3233 30.3412 31.3104 34.1112 34.6620 35.0864 35.5354 35.7217 36.0841 36.1523 36.6012 37.1310 37.5238 38.8678 40.8910 41.6686 42.4308 44.6162 45.4119 45.9650 47.3045 48.4475 49.6978 52.1703 53.6509 55.3760 57.1057 58.8294 62.8577 64.1180 64.7785 66.3314 66.9866 67.6085 68.9594 72.1248 74.4980 78.7962 374.2610 518.8810 524.8767 888.1019 889.8324 110.0859064 AuxInfo=1/0/N:6,3,4,1,5,2/E:(2,3)/rA:12nNSFFNCHHHHHH/rB:s1;s2;s2;s2;s5;s1;s1;s5;s6;s6;s6;/rC:-1.5388,-.7312,.1531;-.9148,.8236,.3434;-.2352,.2805,1.8071;-1.5544,1.1696,-1.2309;.6159,.8556,-.3377;1.5875,-.1829,-.037;-2.3304,-.7377,-.472;-1.7263,-1.1744,1.0397;.5031,1.0139,-1.3279;2.3928,-.0673,-.7603;2.0116,-.054,.9536;1.1891,-1.1956,-.131; -747.90807770 373.96995726 -1121.87803496 -1776.64940071 654.77136575 -1492.91922790 745.01115020 2.00388844 30.000086984475 30.000086984475 60.000173968950 -36.830650508568 -2.826214620967 -39.656865129534 -0.005323577 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 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 -2443.0853 -681.7278 -681.3778 -398.9332 -398.9274 -284.7843 -228.3233 -171.0089 -170.8787 -170.6781 -35.0116 -34.2816 -28.4984 -27.1888 -22.3392 -19.9111 -16.8956 -16.2906 -15.5307 -15.2649 -14.3588 -13.1810 -12.2868 -12.2257 -12.0224 -11.8644 -11.8021 -10.4601 -8.9601 -8.3083 1.9102 2.7797 3.1441 4.1634 4.6962 5.0809 5.4026 6.1365 6.4944 6.6199 11.8979 13.6631 14.1334 14.5952 15.2940 16.1454 17.1828 17.6531 19.0927 20.1271 21.8284 22.1026 23.5436 25.6326 25.7397 26.7962 27.1843 27.2239 28.0508 28.1382 28.3717 29.1376 29.3224 30.3418 31.3106 34.1122 34.6618 35.0869 35.5355 35.7207 36.0837 36.1539 36.6008 37.1317 37.5237 38.8676 40.8897 41.6705 42.4294 44.6165 45.4115 45.9653 47.3054 48.4501 49.6976 52.1703 53.6504 55.3799 57.1084 58.8255 62.8598 64.1209 64.7787 66.3285 66.9872 67.6093 68.9646 72.1214 74.4997 78.7962 374.2615 518.8822 524.8778 888.1002 889.8324 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 N S F F N C H H H H H H -0.867590 1.295819 -0.512070 -0.542119 -0.696277 -0.496806 0.373975 0.370683 0.377230 0.220274 0.249358 0.227523 0 1 2 3 4 5 6 7 8 9 10 11 N S F F N C H H H H H H -0.578382 1.120628 -0.458953 -0.495036 -0.432505 -0.281933 0.246438 0.245299 0.251172 0.129335 0.134908 0.119029 0 1 2 3 4 5 6 7 8 9 10 11 N S F F N C H H H H H H 7.8676 14.7042 9.5121 9.5421 7.6963 6.4968 0.6260 0.6293 0.6228 0.7797 0.7506 0.7725 7.0000 16.0000 9.0000 9.0000 7.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.8676 1.2958 -0.5121 -0.5421 -0.6963 -0.4968 0.3740 0.3707 0.3772 0.2203 0.2494 0.2275 2.7639 3.3976 0.8188 0.7790 2.8492 3.7193 0.8458 0.8467 0.8401 0.9124 0.9033 0.9067 2.7639 3.3976 0.8188 0.7790 2.8492 3.7193 0.8458 0.8467 0.8401 0.9124 0.9033 0.9067 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.0438 0.8097 0.8120 0.6593 0.6250 1.0321 0.9406 0.7986 0.9186 0.9083 0.9077 0 1 0 6 0 7 1 2 1 3 1 4 4 5 4 8 5 9 5 10 5 11 -0.005323490 -747.877694590546 5.37745 -5.46015 -0.08269 -5.10398 4.33191 -0.77207 -1.78927 1.57081 -0.21845 0.80663 2.05029