Orca 6.1.0 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s1p 5s5p2d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 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 S S N O C N O C H H N O C H H O C H H C H H C C H C H C C H C H C H H H 1 1 2 3 4 2 3 4 5 5 2 3 4 5 5 3 4 5 5 4 5 5 4 4 5 4 5 4 4 5 4 5 4 5 5 5 314.2760999999999 AuxInfo=1/0/N:33,26,29,24,31,8,20,13,17,28,23,5,6,3,11,4,7,12,16,1,2/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1,18.1/rA:36nSSN2O1C3N2O1CHHNO1CHHOCHHCHHC3C3HC3HC3C3HC3HCHHH/rB:;s1s2;s1;s2;s1s5;s2;;s8;s8;s5s8;s2;s8;s13;s13;s13;s16;s17;s17;s11s17;s20;s20;s1;s23;s24;s24;s26;s26;s28;s29;s23s29;s31;s28;s33;s33;s33;/rC:.0629,13.1889,6.5237;.9183,15.347,7.7679;.9781,13.7536,7.6603;-.8586,12.1585,6.9056;-.3486,15.578,6.4532;-.7101,14.4636,5.8736;.3946,15.7795,9.0363;-1.7759,16.9783,5.0731;-2.6895,17.3827,5.513;-1.9996,16.0234,4.6074;-.8125,16.7707,6.1595;2.139,15.9718,7.3234;-1.1879,17.9583,4.0804;-.3098,17.5135,3.5951;-1.923,18.1986,3.3144;-.8295,19.1748,4.7118;.1437,18.9524,5.7158;.3835,19.9207,6.1511;1.0558,18.5315,5.2726;-.3797,18.0199,6.7882;.3805,17.8298,7.5394;-1.2488,18.4597,7.2817;1.0894,12.5631,5.247;2.2543,13.243,4.9062;2.5459,14.1349,5.4481;3.0352,12.7584,3.8771;3.9456,13.2806,3.6088;2.6768,11.6016,3.1784;1.5065,10.9415,3.5446;1.2167,10.0414,3.0165;.707,11.413,4.5728;-.1997,10.8961,4.8555;3.5381,11.0918,2.0721;3.6703,11.8495,1.2992;3.1155,10.203,1.6099;4.5355,10.8438,2.4369; Method DFT(GTOs) Exchange M06L Correlation M06L PostSCFGGA off RI-approximation to the Coulomb term is turned on functions 1198 IntName 44_FREQ_M06L_DEF2-TZVP_DMSO HFTyp RHF Charge 0 Mult 1 NEL 172 Dim 753 ENuc 2165.7909861824 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 50 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 2.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Quad. conv. algorithm NR David. guess on Maximum white noise 0.010 Pseudo random numbers off Inactive MOs canonical Orbital update algorithm Taylor Preconditioner Diag Full preconditioner red. dimension 250 SOSCF CNVSOSCF on Start iteration SOSCFMaxIt 150 Startup grad/error SOSCFStart 0.003300 Hessian update SOSCFHessUp L-BFGS Autom. constraints SOSCFAutoConstrain off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 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 16 16 7 8 6 7 8 6 1 1 7 8 6 1 1 8 6 1 1 6 1 1 6 6 1 6 1 6 6 1 6 1 6 1 1 1 314.2760999999999 AuxInfo=1/0/N:33,26,29,24,31,8,20,13,17,28,23,5,6,3,11,4,7,12,16,1,2/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1,18.1/rA:36nSSN2O1C3N2O1CHHNO1CHHOCHHCHHC3C3HC3HC3C3HC3HCHHH/rB:;s1s2;s1;s2;s1s5;s2;;s8;s8;s5s8;s2;s8;s13;s13;s13;s16;s17;s17;s11s17;s20;s20;s1;s23;s24;s24;s26;s26;s28;s29;s23s29;s31;s28;s33;s33;s33;/rC:.0629,13.1889,6.5237;.9183,15.347,7.7679;.9781,13.7536,7.6603;-.8586,12.1585,6.9056;-.3486,15.578,6.4532;-.7101,14.4636,5.8736;.3946,15.7795,9.0363;-1.7759,16.9783,5.0731;-2.6895,17.3827,5.513;-1.9996,16.0234,4.6074;-.8125,16.7707,6.1595;2.139,15.9718,7.3234;-1.1879,17.9583,4.0804;-.3098,17.5135,3.5951;-1.923,18.1986,3.3144;-.8295,19.1748,4.7118;.1437,18.9524,5.7158;.3835,19.9207,6.1511;1.0558,18.5315,5.2726;-.3797,18.0199,6.7882;.3805,17.8298,7.5394;-1.2488,18.4597,7.2817;1.0894,12.5631,5.247;2.2543,13.243,4.9062;2.5459,14.1349,5.4481;3.0352,12.7584,3.8771;3.9456,13.2806,3.6088;2.6768,11.6016,3.1784;1.5065,10.9415,3.5446;1.2167,10.0414,3.0165;.707,11.413,4.5728;-.1997,10.8961,4.8555;3.5381,11.0918,2.0721;3.6703,11.8495,1.2992;3.1155,10.203,1.6099;4.5355,10.8438,2.4369; 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AuxInfo=1/0/N:33,26,29,24,31,8,20,13,17,28,23,5,6,3,11,4,7,12,16,1,2/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1,18.1/rA:36nSSN2O1C3N2O1CHHNO1CHHOCHHCHHC3C3HC3HC3C3HC3HCHHH/rB:;s1s2;s1;s2;s1s5;s2;;s8;s8;s5s8;s2;s8;s13;s13;s13;s16;s17;s17;s11s17;s20;s20;s1;s23;s24;s24;s26;s26;s28;s29;s23s29;s31;s28;s33;s33;s33;/rC:.0629,13.1889,6.5237;.9183,15.347,7.7679;.9781,13.7536,7.6603;-.8586,12.1585,6.9056;-.3486,15.578,6.4532;-.7101,14.4636,5.8736;.3946,15.7795,9.0363;-1.7759,16.9783,5.0731;-2.6895,17.3827,5.513;-1.9996,16.0234,4.6074;-.8125,16.7707,6.1595;2.139,15.9718,7.3234;-1.1879,17.9583,4.0804;-.3098,17.5135,3.5951;-1.923,18.1986,3.3144;-.8295,19.1748,4.7118;.1437,18.9524,5.7158;.3835,19.9207,6.1511;1.0558,18.5315,5.2726;-.3797,18.0199,6.7882;.3805,17.8298,7.5394;-1.2488,18.4597,7.2817;1.0894,12.5631,5.247;2.2543,13.243,4.9062;2.5459,14.1349,5.4481;3.0352,12.7584,3.8771;3.9456,13.2806,3.6088;2.6768,11.6016,3.1784;1.5065,10.9415,3.5446;1.2167,10.0414,3.0165;.707,11.413,4.5728;-.1997,10.8961,4.8555;3.5381,11.0918,2.0721;3.6703,11.8495,1.2992;3.1155,10.203,1.6099;4.5355,10.8438,2.4369; Epsilon 47.3810 Refrac 1.4170 Rsolv 1.3000 Surface type GAUSSIAN VDW Discretization scheme Constant charge density Threshold for H atoms 5.0000 (charges/Ang^2) Threshold for non-H atoms 5.0000 (charges/Ang^2) Epsilon function type CPCM S N O C H 2.1600 1.8600 1.8240 2.0400 1.3200 Element-dependent radii Solvent: DIMETHYLSULFOXIDE Calculating surface done! ( 0.0s) Cavity surface points 3100 Cavity Volume 2281.0083 Cavity Surface-area 1170.0787 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1728.04389412717273 2165.79098618236458 -3893.80548962964349 -6676.07835141331270 2782.27286178366921 -0.02939067989378 -3451.07549887044024 1723.03160474326774 2.00290899445495 86.000017648609 86.000017648609 172.000035297218 -177.865186830733 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 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 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 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-7.4787 -7.2707 -7.0271 -6.8419 -6.6080 -6.1953 -2.1262 -1.5169 -1.3054 0.2734 0.6840 0.9903 1.4013 1.5673 1.6743 1.6930 1.9359 -0.0000000 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 S S N O C N O C H H N O C H H O C H H C H H C C H C H C C H C H C H H H 1.062702 1.088922 -0.603470 -0.597709 0.502449 -0.630729 -0.590372 0.014765 0.086871 0.106182 -0.267067 -0.578648 0.143613 0.066473 0.065586 -0.486404 0.136210 0.066562 0.067364 -0.006808 0.105960 0.090154 0.030661 -0.122665 0.158472 -0.255358 0.091825 0.236091 -0.198681 0.091359 -0.065363 0.120720 -0.167136 0.082881 0.071351 0.083237 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 S S N O C N O C H H N O C H H O C H H C H H C C H C H C C H C H C H H H 0.806074 0.600606 -0.416042 -0.267456 -0.419966 -0.126091 -0.298828 -0.190305 0.140864 0.142835 0.230515 -0.302073 -0.276143 0.121016 0.130200 0.135784 -0.276784 0.130569 0.120281 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0.0307 -0.1227 0.1585 -0.2554 0.0918 0.2361 -0.1987 0.0914 -0.0654 0.1207 -0.1671 0.0829 0.0714 0.0832 5.3450 5.5897 2.6729 1.8947 3.8021 2.7331 1.8827 3.7040 0.9939 1.0009 3.1967 1.8989 3.7846 0.9924 0.9911 1.7748 3.7570 0.9924 0.9970 3.7410 1.0098 0.9945 3.8416 3.8954 0.9658 3.9838 0.9967 3.6025 3.9047 0.9896 3.8465 0.9879 3.7894 0.9723 0.9883 0.9718 5.3450 5.5897 2.6729 1.8947 3.8021 2.7331 1.8827 3.7040 0.9939 1.0009 3.1967 1.8989 3.7846 0.9924 0.9911 1.7748 3.7570 0.9924 0.9970 3.7410 1.0098 0.9945 3.8416 3.8954 0.9658 3.9838 0.9967 3.6025 3.9047 0.9896 3.8465 0.9879 3.7894 0.9723 0.9883 0.9718 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.1093 1.2942 1.6954 1.0999 0.9636 1.1487 0.8086 1.6851 1.6920 1.3349 1.4103 0.9677 0.9795 0.8032 0.9091 0.8266 0.9964 0.9789 0.8648 0.8579 0.9806 1.0037 0.8928 0.9781 0.9674 1.3083 1.3414 0.9366 1.4628 1.0168 1.3246 1.3683 0.8895 1.0137 1.3872 0.9759 0.9665 1.0093 0.9617 0 1 0 2 0 3 0 5 0 22 1 2 1 4 1 6 1 11 4 5 4 10 7 8 7 9 7 10 7 12 10 19 12 13 12 14 12 15 15 16 16 17 16 18 16 19 19 20 19 21 22 23 22 30 23 24 23 25 25 26 25 27 27 28 27 32 28 29 28 30 30 31 32 33 32 34 32 35 -1728.043894127173 3.767620273 -3.859261537 -0.091641264 4.662957216 -3.875693235 0.787263981 -20.288836746 16.679126381 -3.609710365 SCF 3.695699070 9.393720505 298.15 1.00 329.39 -1728.04389413 0.27732671 0.01622954 0.00141627 0.00141627 -1727.74750533 0.01906209 0.27732671 0.29638879 -1727.74750533 0.00094421 -1727.74656112 0.00000000 0.02843867 0.01642939 0.02055954 0.06542760 -1727.74656112 -0.06542760 -1727.81198872 0.23190541