Orca 5.0.4 RELEASE 1 2 3 4 5 15s10p3d1f 12s7p2d1f 12s7p2d1f 12s7p2d1f 5s1p 6s6p2d1f 6s4p2d1f 6s4p2d1f 6s4p2d1f 3s1p 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 S S C N N O O C C C C C C C C C C N N C N C C N C C H H H H H H H H H H H H 1 1 2 3 3 4 4 2 2 2 2 2 2 2 2 2 2 3 3 2 3 2 2 3 2 2 5 5 5 5 5 5 5 5 5 5 5 5 372.34019999999987 AuxInfo=1/0/N:3,9,13,10,14,11,12,8,15,25,17,23,16,26,20,22,5,4,19,21,18,24,7,6,2,1/E:(2,3)(4,5)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,21.2,22.2,23.1,24.1,25.1,26.1/rA:38nS1S1CNNO1O1CC3C3C3C3C3C3C3C3C3N2N2C3N2C3C3N2C3C3HHHHHHHHHHHH/rB:;;;;;;;;s9;s3s9;s8s10;s11;s12s13;s8;s7s15;s5s15;s16;s17;s2s18s19;;s1s21;s4s21;s22;s8s23;s6s24s25;s4;s4;s5;s5;s8;s9;s10;s13;s14;s3;s3;s3;/rC:3.9434,-1.7371,-3.9911;-5.8304,.27,-.8839;1.698,.4583,5.3815;.2797,-3.6899,-1.2982;-1.1197,1.4485,.0246;1.4787,.8712,-.6231;-2.3167,-3.1428,-.3219;-.199,-1.3717,.331;2.1604,-.4486,3.1962;1.6814,-.8603,1.9613;1.2806,.0315,4.1583;.3271,-.8101,1.6441;-.0758,.0829,3.8708;-.5344,-.3367,2.6304;-1.5925,-.9123,-.0481;-2.5888,-1.9037,-.314;-1.9925,.4137,-.1743;-3.8746,-1.5111,-.5644;-3.2626,.7751,-.4517;-4.161,-.2085,-.6054;1.94,-2.6636,-2.5116;2.7003,-1.5843,-2.7557;1.0161,-2.5506,-1.5379;2.5666,-.4127,-2.1353;.8193,-1.3921,-.7927;1.6142,-.264,-1.1645;.363,-4.3687,-2.0402;-.6777,-3.5537,-.9454;-.1187,1.2529,-.1487;-1.4604,2.3309,-.3261;-.365,-2.4281,.5709;3.2249,-.4949,3.4118;2.3851,-1.2238,1.2208;-.768,.4541,4.6193;-1.5975,-.2897,2.4225;2.7609,.3572,5.4509;1.233,-.1322,6.143;1.4281,1.4855,5.512; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 6.900000 RI-approximation to the Coulomb term is turned on functions 5818 RIJ-COSX (HFX calculated with COS-X)) on IntName 3e-f-anion_dmso HFTyp RHF Charge -4 Mult 1 NEL 202 Dim 994 ENuc 2548.3007206701 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 40 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) 2.000e-06 Converg. threshold II (energy diff.) 1.000e-09 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 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 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 1 Thresh 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolG 2.000e-06 TolX 2.000e-06 TolErr 1.000e-08 Smallest eigenvalue 2.333e-08 Time for diagonalization 0.159 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.104 sec Total time needed 0.268 sec Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 6.900000 RI-approximation to the Coulomb term is turned on functions 5818 RIJ-COSX (HFX calculated with COS-X)) on IntName 3e-f-anion_dmso HFTyp RHF Charge -4 Mult 1 NEL 202 Dim 994 ENuc 2541.8146126463 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 40 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) 2.000e-06 Converg. threshold II (energy diff.) 1.000e-09 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 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 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 1 Thresh 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolG 2.000e-06 TolX 2.000e-06 TolErr 1.000e-08 Smallest eigenvalue 2.317e-08 Time for diagonalization 0.150 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.107 sec Total time needed 0.264 sec PBE0 ma-def2-TZVP AutoAux D4 VeryTightSCF TightOPT %basis PCDTrimAuxJ Coulomb PCDTrimAuxC Coulomb PCDTrimAuxJK Coulomb PCDThresh -1 end -4 1 pal nproc 10 end %maxcore 10000 %scf DirectResetFreq 1 DIISMaxEq 40 cpcm SMD true SMDSolvent "DMSO" geom EnforceStrictConvergence true 372.34019999999987 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AuxInfo=1/0/N:3,9,13,10,14,11,12,8,15,25,17,23,16,26,20,22,5,4,19,21,18,24,7,6,2,1/E:(2,3)(4,5)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.2,20.2,21.2,22.2,23.1,24.1,25.1,26.1/rA:38nS1S1CNNO1O1CC3C3C3C3C3C3C3C3C3N2N2C3N2C3C3N2C3C3HHHHHHHHHHHH/rB:;;;;;;;;s9;s3s9;s8s10;s11;s12s13;s8;s7s15;s5s15;s16;s17;s2s18s19;;s1s21;s4s21;s22;s8s23;s6s24s25;s4;s4;s5;s5;s8;s9;s10;s13;s14;s3;s3;s3;/rC:3.934,-1.7377,-4.0129;-5.8406,.253,-.9002;1.763,.4798,5.5073;.2763,-3.6911,-1.3124;-1.1298,1.4466,-.0114;1.4726,.8709,-.642;-2.3183,-3.1487,-.3243;-.204,-1.3691,.3117;2.1346,-.4581,3.1939;1.67,-.8661,1.9511;1.2674,.0274,4.1682;.3184,-.808,1.6253;-.087,.0792,3.8476;-.549,-.3314,2.6065;-1.5985,-.9151,-.069;-2.5933,-1.9102,-.3251;-2.0011,.4094,-.2029;-3.8804,-1.5219,-.5748;-3.2724,.7664,-.4799;-4.1694,-.2201,-.624;1.9342,-2.6647,-2.5292;2.6933,-1.5849,-2.7753;1.0114,-2.5515,-1.5547;2.56,-.413,-2.1554;.8145,-1.3923,-.811;1.6088,-.2642,-1.1835;.3584,-4.371,-2.0535;-.68,-3.5562,-.9563;-.128,1.2522,-.181;-1.4716,2.327,-.3661;-.3678,-2.4249,.5579;3.1979,-.5147,3.41;2.3758,-1.2312,1.213;-.7959,.4501,4.5832;-1.6103,-.2788,2.3904;2.846,.3661,5.5875;1.3044,-.0944,6.3183;1.522,1.5319,5.6878; -1891.77579580 2548.30072067 -4440.07651647 -7756.21580903 3316.13929256 -0.87613135 -3777.71339240 1885.93759660 2.00309565 101.000099455313 101.000099455313 202.000198910626 -145.531549401809 -7.033951849607 -152.565501251416 Epsilon 46.8260 Refrac 1.4170 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S C N O H 2.4900 1.8500 1.8900 2.2940 1.2000 Solvent: DMSO Soln 1.4170 Soln25 1.4773 Sola 0.0000 Solb 0.8800 Solg 61.7800 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1871 GEPOL Volume 2943.8343 GEPOL Surface-area 1451.3898 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 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765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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