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:.1536,13.2194,6.5078;.9443,15.3878,7.8141;1.0941,13.7986,7.6273;-.7833,12.2075,6.9226;-.2938,15.6243,6.4348;-.6228,14.4983,5.8502;.319,15.7327,9.0691;-1.7758,16.9827,5.0606;-2.7191,17.2816,5.5292;-1.9153,16.0362,4.542;-.7776,16.8092,6.1324;2.1707,16.0801,7.4923;-1.2965,18.0649,4.0943;-.4001,17.718,3.561;-2.0837,18.2742,3.3675;-1.0192,19.2822,4.7743;-.0046,19.1004,5.7523;.1513,20.0655,6.2379;.9323,18.7848,5.2716;-.4194,18.0695,6.8026;.3931,17.9145,7.5089;-1.3014,18.4204,7.3478;1.1682,12.543,5.2261;2.3996,13.1294,4.9218;2.7634,13.979,5.4878;3.1592,12.5996,3.8873;4.1178,13.0507,3.6511;2.7125,11.4924,3.1486;1.4742,10.9278,3.4763;1.1102,10.0716,2.9177;.6966,11.4426,4.5102;-.258,10.9941,4.7565;3.5613,10.919,2.0436;3.9454,11.711,1.3947;2.9963,10.2094,1.4363;4.4275,10.3942,2.4615; Method DFT(GTOs) Exchange B97BECKE Correlation B97BECKE PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.194300 ScalDFX 1.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 RI-approximation to the Coulomb term is turned on functions 1198 RIJ-COSX (HFX calculated with COS-X)) on IntName 44_FREQ_B97_DEF2-TZVP_DMSO HFTyp RHF Charge 0 Mult 1 NEL 172 Dim 753 ENuc 2142.1941355512 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:.1536,13.2194,6.5078;.9443,15.3878,7.8141;1.0941,13.7986,7.6273;-.7833,12.2075,6.9226;-.2938,15.6243,6.4348;-.6228,14.4983,5.8502;.319,15.7327,9.0691;-1.7758,16.9827,5.0606;-2.7191,17.2816,5.5292;-1.9153,16.0362,4.542;-.7776,16.8092,6.1324;2.1707,16.0801,7.4923;-1.2965,18.0649,4.0943;-.4001,17.718,3.561;-2.0837,18.2742,3.3675;-1.0192,19.2822,4.7743;-.0046,19.1004,5.7523;.1513,20.0655,6.2379;.9323,18.7848,5.2716;-.4194,18.0695,6.8026;.3931,17.9145,7.5089;-1.3014,18.4204,7.3478;1.1682,12.543,5.2261;2.3996,13.1294,4.9218;2.7634,13.979,5.4878;3.1592,12.5996,3.8873;4.1178,13.0507,3.6511;2.7125,11.4924,3.1486;1.4742,10.9278,3.4763;1.1102,10.0716,2.9177;.6966,11.4426,4.5102;-.258,10.9941,4.7565;3.5613,10.919,2.0436;3.9454,11.711,1.3947;2.9963,10.2094,1.4363;4.4275,10.3942,2.4615; 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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 3137 Cavity Volume 2309.1136 Cavity Surface-area 1184.4268 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1727.74711704044057 2142.19413555117035 -3869.90774606947798 -6628.50417783196372 2758.59643176248574 -0.03351219477462 -3449.98667604358889 1722.23955900314854 2.00319790473311 86.000008447038 86.000008447038 172.000016894077 -144.147769970692 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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0.1500 0.1374 0.1292 -0.1754 0.1493 -0.2137 0.1476 0.2018 -0.2064 0.1485 -0.1831 0.1607 -0.3935 0.1436 0.1431 0.1447 5.7007 5.9002 2.7486 2.0458 4.0696 2.8972 2.0067 3.8523 0.9767 0.9861 3.3513 1.9943 4.0402 0.9746 0.9587 2.0008 4.0047 0.9589 0.9812 3.9021 1.0005 0.9752 3.6406 3.9017 0.9908 3.8695 0.9657 3.6604 3.9200 0.9653 3.9339 0.9787 3.8599 0.9644 0.9698 0.9623 5.7007 5.9002 2.7486 2.0458 4.0696 2.8972 2.0067 3.8523 0.9767 0.9861 3.3513 1.9943 4.0402 0.9746 0.9587 2.0008 4.0047 0.9589 0.9812 3.9021 1.0005 0.9752 3.6406 3.9017 0.9908 3.8695 0.9657 3.6604 3.9200 0.9653 3.9339 0.9787 3.8599 0.9644 0.9698 0.9623 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1187 1.3548 1.9133 1.1531 0.9139 1.2171 0.7977 1.8426 1.8204 1.5127 1.4385 0.9331 0.9364 0.8866 1.0296 0.9116 0.9578 0.9486 0.9995 0.9979 0.9486 0.9560 1.0225 0.9304 0.9329 1.3043 1.3290 0.9676 1.4182 0.9849 1.3039 1.3570 0.9356 0.9740 1.4144 0.9629 0.9661 0.9822 0.9498 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 -1727.747117040441 3.219992231 -3.225919226 -0.005926995 4.269131617 -3.566135490 0.702996128 -20.462809229 16.557617057 -3.905192172 SCF 3.967967312 10.085771377 298.15 1.00 329.39 -1727.74711704 0.27443670 0.01660105 0.00141627 0.00141627 -1727.45324675 0.01943359 0.27443670 0.29387029 -1727.45324675 0.00094421 -1727.45230254 0.00000000 0.02978870 0.01647253 0.02055954 0.06682076 -1727.45230254 -0.06682076 -1727.51912330 0.22799374