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:.1137,13.1865,6.5599;.9405,15.3825,7.7885;1.0541,13.7765,7.677;-.8073,12.1534,6.9797;-.3399,15.5867,6.464;-.6863,14.4561,5.8989;.3868,15.7945,9.0656;-1.8183,16.9517,5.0986;-2.7242,17.3747,5.5472;-2.0484,15.9829,4.6559;-.8288,16.7719,6.1743;2.1647,16.0399,7.3635;-1.2411,17.9081,4.059;-.3711,17.4424,3.5699;-1.9997,18.1352,3.3049;-.8616,19.1506,4.6546;.1287,18.9516,5.6648;.3629,19.9361,6.0791;1.0391,18.5166,5.2231;-.3883,18.0384,6.7736;.3896,17.8681,7.5155;-1.2555,18.4916,7.2666;1.1237,12.56,5.2724;2.3309,13.1953,4.9821;2.6656,14.0415,5.5727;3.0998,12.7191,3.9285;4.0436,13.2063,3.6962;2.6827,11.6199,3.1632;1.4634,11.0075,3.479;1.1232,10.1565,2.8945;.6768,11.4688,4.5296;-.266,10.9897,4.7696;3.5426,11.0957,2.0483;4.0758,11.9078,1.5439;2.949,10.5473,1.311;4.2994,10.4056,2.4449; Method DFT(GTOs) Exchange B97(D) Correlation B97(D) PostSCFGGA off RI-approximation to the Coulomb term is turned on functions 1198 IntName 44_FREQ_B97-D4_DEF2-TZVP_DMSO HFTyp RHF Charge 0 Mult 1 NEL 172 Dim 753 ENuc 2155.0246902983 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:.1137,13.1865,6.5599;.9405,15.3825,7.7885;1.0541,13.7765,7.677;-.8073,12.1534,6.9797;-.3399,15.5867,6.464;-.6863,14.4561,5.8989;.3868,15.7945,9.0656;-1.8183,16.9517,5.0986;-2.7242,17.3747,5.5472;-2.0484,15.9829,4.6559;-.8288,16.7719,6.1744;2.1647,16.0399,7.3635;-1.2411,17.9081,4.059;-.3711,17.4424,3.5699;-1.9997,18.1353,3.3049;-.8616,19.1506,4.6546;.1287,18.9516,5.6648;.3629,19.9361,6.0791;1.0391,18.5166,5.2231;-.3883,18.0384,6.7736;.3896,17.8681,7.5155;-1.2555,18.4916,7.2666;1.1237,12.56,5.2724;2.3309,13.1953,4.9821;2.6656,14.0415,5.5727;3.0998,12.7191,3.9285;4.0436,13.2063,3.6962;2.6827,11.6199,3.1632;1.4634,11.0075,3.4791;1.1232,10.1565,2.8945;.6768,11.4688,4.5296;-.266,10.9897,4.7696;3.5426,11.0957,2.0483;4.0758,11.9078,1.5439;2.949,10.5473,1.311;4.2994,10.4056,2.4449; 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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:.1137,13.1865,6.5599;.9405,15.3825,7.7885;1.0541,13.7765,7.677;-.8073,12.1534,6.9797;-.3399,15.5867,6.464;-.6863,14.4561,5.8989;.3868,15.7945,9.0656;-1.8183,16.9517,5.0986;-2.7242,17.3747,5.5472;-2.0484,15.9829,4.6559;-.8288,16.7719,6.1743;2.1647,16.0399,7.3635;-1.2411,17.9081,4.059;-.3711,17.4424,3.5699;-1.9997,18.1352,3.3049;-.8616,19.1506,4.6546;.1287,18.9516,5.6648;.3629,19.9361,6.0791;1.0391,18.5166,5.2231;-.3883,18.0384,6.7736;.3896,17.8681,7.5155;-1.2555,18.4916,7.2666;1.1237,12.56,5.2724;2.3309,13.1953,4.9821;2.6656,14.0415,5.5727;3.0998,12.7191,3.9285;4.0436,13.2063,3.6962;2.6827,11.6199,3.1632;1.4634,11.0075,3.479;1.1232,10.1565,2.8945;.6768,11.4688,4.5296;-.266,10.9897,4.7696;3.5426,11.0957,2.0483;4.0758,11.9078,1.5439;2.949,10.5473,1.311;4.2994,10.4056,2.4449; 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 3122 Cavity Volume 2301.4637 Cavity Surface-area 1182.1430 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -1727.51258346284294 2155.02469029830309 -3882.50532601122313 -6655.65658774413441 2773.15126173291128 -0.03194774992278 -3450.67187852003372 1723.15929505719077 2.00252634124897 86.000029087828 86.000029087828 172.000058175656 -169.222499296480 -7.937620484620 -177.160119781101 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 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0.139948 -0.295973 0.140227 0.129448 -0.223584 0.145463 0.149554 -0.284530 -0.113864 0.155180 -0.093796 0.157590 -0.143577 -0.095806 0.157103 -0.112351 0.157393 -0.242625 0.134291 0.132957 0.139422 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 15.2730 15.2588 7.4339 8.4534 5.8969 7.3573 8.4626 6.1016 0.8751 0.8553 6.9633 8.4534 6.0425 0.9020 0.8698 8.3202 6.0345 0.8698 0.9063 6.1144 0.8598 0.8764 5.8823 6.1490 0.8616 6.2110 0.8717 5.8028 6.1886 0.8708 6.1733 0.8580 6.3588 0.8643 0.8647 0.8625 16.0000 16.0000 7.0000 8.0000 6.0000 7.0000 8.0000 6.0000 1.0000 1.0000 7.0000 8.0000 6.0000 1.0000 1.0000 8.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 0.7270 0.7412 -0.4339 -0.4534 0.1031 -0.3573 -0.4626 -0.1016 0.1249 0.1447 0.0367 -0.4534 -0.0425 0.0980 0.1302 -0.3202 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0.9243 0.9247 0.9026 1.0451 0.9235 0.9435 0.9414 1.0104 1.0074 0.9412 0.9426 1.0327 0.9202 0.9234 1.2956 1.3088 0.9675 1.3928 0.9958 1.3104 1.3362 0.9522 0.9912 1.3941 0.9748 0.9672 0.9720 0.9414 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 -0.198414455 -1727.710997917743 3.414682559 -3.529121781 -0.114439223 4.473116541 -3.729110016 0.744006525 -20.575125142 16.778437006 -3.796688136 SCF 3.870592054 9.838263141 298.15 1.00 329.39 -1727.71099792 0.27034768 0.01678335 0.00141627 0.00141627 -1727.42103434 0.01961589 0.27034768 0.28996358 -1727.42103434 0.00094421 -1727.42009013 0.00000000 0.02979244 0.01644203 0.02055954 0.06679400 -1727.42009013 -0.06679400 -1727.48688414 0.22411378