Orca 6.1.x STABLE 1 2 3 4 5 12s6p3d1f 12s7p3d1f 12s6p3d1f 5s3p1d 11s4p1d 6s3p3d1f 6s4p3d1f 6s3p3d1f 3s3p1d 5s4p1d 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 N O C C H C H H H H H H C C O Li O O C H H H C H H H C H H H C H H H C C C C H C H C H H C C H 1 2 3 3 4 3 4 4 4 4 4 4 3 3 2 5 2 2 3 4 4 4 3 4 4 4 3 4 4 4 3 4 4 4 3 3 3 3 4 3 4 3 4 4 3 3 4 289.12719999999985 AuxInfo=1/0/N:46,6,4,45,38,40,36,37,3,42,35,14,13,1,15,2;19,23,17;27,31,18;16/E:(5,6)(7,8);2*(1,2);/CRV:1.2,4.2,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15-1;;;/rA:47nNO3CCHCHHHHHHC3C3OLi4O3O3CHHHCHHHCHHHCHHHC3C3C3C3HC3HC3HHC2C2H/rB:s1;s1;s1;s3;s3;s4;s4;s4;s6;s6;s6;s2;s3s13;s13;s2s15;s16;s16;s17;s19;s19;s19;s17;s23;s23;s23;s18;s27;s27;s27;s18;s31;s31;s31;s14;s35;s35;s36;s36;s37;s37;s38s40;s40;s38;s42;s45;s46;/rC:1.0793,2.0818,-.8046;1.4849,1.143,.1965;-.3849,2.2233,-.5852;1.4031,1.4838,-2.094;-.8466,2.3788,-1.5746;-.6739,3.4342,.3009;2.4869,1.306,-2.1456;.8675,.5323,-2.273;1.1321,2.2047,-2.8794;-.3424,4.3677,-.1827;-1.7529,3.5121,.5077;-.1497,3.3327,1.265;.376,.325,.5343;-.7743,.8951,.0351;.7028,-.7062,1.1725;2.526,-.6204,.4849;2.6778,-1.6402,-1.1142;4.2198,-.3717,1.2943;1.601,-2.4207,-1.609;1.2354,-2.0164,-2.5695;1.9172,-3.4687,-1.757;.7937,-2.3822,-.8654;3.7757,-1.5519,-2.0042;3.4562,-1.1467,-2.9805;4.5201,-.8761,-1.5605;4.2341,-2.5447,-2.1603;5.2211,-1.3733,1.3587;5.4048,-1.6739,2.4053;4.8655,-2.2446,.7911;6.1652,-1.0104,.9152;4.549,.8156,1.9988;5.4694,1.2672,1.5883;3.7138,1.5187,1.8758;4.6953,.6036,3.0725;-2.1143,.3578,.1224;-3.2132,1.0367,-.459;-2.3907,-.8694,.7783;-4.5037,.5244,-.3922;-3.0511,1.9863,-.9754;-3.6801,-1.3797,.8432;-1.5661,-1.4166,1.2393;-4.7631,-.6939,.2601;-3.8615,-2.3288,1.3563;-5.33,1.0742,-.8521;-6.1017,-1.2247,.3328;-7.2285,-1.6712,.3954;-8.2304,-2.0677,.4509;/R:/0/N:46,6,4,19,23,27,31,45,38,40,36,37,3,42,35,14,13,16,1,15,17,18,2/E:(4,5,6,7)(9,10)(11,12)(21,22)/CRV:1.2,8.2,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.4,21.3,22.3,23.3 Method DFT(GTOs) Exchange WB97X-V Correlation WB97X-V PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.167000 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.833000 Range separation parameter mu (erf(mu*r12)/r12) 0.300000 RI-approximation to the Coulomb term is turned on functions 1391 RIJ-COSX (HFX calculated with COS-X)) on IntName SP_B8b HFTyp RHF Charge 0 Mult 1 NEL 168 Dim 1256 ENuc 1878.5758253010 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) 1.000e-05 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-13 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 7 8 6 6 1 6 1 1 1 1 1 1 6 6 8 3 8 8 6 1 1 1 6 1 1 1 6 1 1 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 6 6 1 289.12719999999985 AuxInfo=1/0/N:46,6,4,45,38,40,36,37,3,42,35,14,13,1,15,2;19,23,17;27,31,18;16/E:(5,6)(7,8);2*(1,2);/CRV:1.2,4.2,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15-1;;;/rA:47nNO3CCHCHHHHHHC3C3OLi4O3O3CHHHCHHHCHHHCHHHC3C3C3C3HC3HC3HHC2C2H/rB:s1;s1;s1;s3;s3;s4;s4;s4;s6;s6;s6;s2;s3s13;s13;s2s15;s16;s16;s17;s19;s19;s19;s17;s23;s23;s23;s18;s27;s27;s27;s18;s31;s31;s31;s14;s35;s35;s36;s36;s37;s37;s38s40;s40;s38;s42;s45;s46;/rC:1.0793,2.0818,-.8046;1.4849,1.143,.1965;-.3849,2.2233,-.5852;1.4031,1.4838,-2.094;-.8466,2.3788,-1.5746;-.6739,3.4342,.3009;2.4869,1.306,-2.1456;.8675,.5323,-2.273;1.1321,2.2047,-2.8794;-.3424,4.3677,-.1827;-1.7529,3.5121,.5077;-.1497,3.3327,1.265;.376,.325,.5343;-.7743,.8951,.0351;.7028,-.7062,1.1725;2.526,-.6204,.4849;2.6778,-1.6402,-1.1142;4.2198,-.3717,1.2943;1.601,-2.4207,-1.609;1.2354,-2.0164,-2.5695;1.9172,-3.4687,-1.757;.7937,-2.3822,-.8654;3.7757,-1.5519,-2.0042;3.4562,-1.1467,-2.9805;4.5201,-.8761,-1.5605;4.2341,-2.5447,-2.1603;5.2211,-1.3733,1.3587;5.4048,-1.6739,2.4053;4.8655,-2.2446,.7911;6.1652,-1.0104,.9152;4.549,.8157,1.9988;5.4694,1.2672,1.5883;3.7138,1.5187,1.8758;4.6953,.6036,3.0725;-2.1143,.3578,.1224;-3.2132,1.0367,-.459;-2.3907,-.8694,.7783;-4.5037,.5244,-.3922;-3.0511,1.9863,-.9754;-3.6801,-1.3797,.8432;-1.5661,-1.4166,1.2393;-4.7631,-.6939,.2601;-3.8615,-2.3288,1.3563;-5.33,1.0742,-.8521;-6.1017,-1.2247,.3328;-7.2285,-1.6712,.3954;-8.2304,-2.0677,.4509;/R:/0/N:46,6,4,19,23,27,31,45,38,40,36,37,3,42,35,14,13,16,1,15,17,18,2/E:(4,5,6,7)(9,10)(11,12)(21,22)/CRV:1.2,8.2,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.4,21.3,22.3,23.3 0 1 wb97x-d3bj def2-tzvppd def2/J tightscf defgrid3 pal nprocs 4 end %maxcore 8000 %cpcm smd true smdsolvent "thf" 289.12719999999985 AuxInfo=1/0/N:46,6,4,45,38,40,36,37,3,42,35,14,13,1,15,2;19,23,17;27,31,18;16/E:(5,6)(7,8);2*(1,2);/CRV:1.2,4.2,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15-1;;;/rA:47nNO3CCHCHHHHHHC3C3OLi4O3O3CHHHCHHHCHHHCHHHC3C3C3C3HC3HC3HHC2C2H/rB:s1;s1;s1;s3;s3;s4;s4;s4;s6;s6;s6;s2;s3s13;s13;s2s15;s16;s16;s17;s19;s19;s19;s17;s23;s23;s23;s18;s27;s27;s27;s18;s31;s31;s31;s14;s35;s35;s36;s36;s37;s37;s38s40;s40;s38;s42;s45;s46;/rC:1.0793,2.0818,-.8046;1.4849,1.143,.1965;-.3849,2.2233,-.5852;1.4031,1.4838,-2.094;-.8466,2.3788,-1.5746;-.6739,3.4342,.3009;2.4869,1.306,-2.1456;.8675,.5323,-2.273;1.1321,2.2047,-2.8794;-.3424,4.3677,-.1827;-1.7529,3.5121,.5077;-.1497,3.3327,1.265;.376,.325,.5343;-.7743,.8951,.0351;.7028,-.7062,1.1725;2.526,-.6204,.4849;2.6778,-1.6402,-1.1142;4.2198,-.3717,1.2943;1.601,-2.4207,-1.609;1.2354,-2.0164,-2.5695;1.9172,-3.4687,-1.757;.7937,-2.3822,-.8654;3.7757,-1.5519,-2.0042;3.4562,-1.1467,-2.9805;4.5201,-.8761,-1.5605;4.2341,-2.5447,-2.1603;5.2211,-1.3733,1.3587;5.4048,-1.6739,2.4053;4.8655,-2.2446,.7911;6.1652,-1.0104,.9152;4.549,.8156,1.9988;5.4694,1.2672,1.5883;3.7138,1.5187,1.8758;4.6953,.6036,3.0725;-2.1143,.3578,.1224;-3.2132,1.0367,-.459;-2.3907,-.8694,.7783;-4.5037,.5244,-.3922;-3.0511,1.9863,-.9754;-3.6801,-1.3797,.8432;-1.5661,-1.4166,1.2393;-4.7631,-.6939,.2601;-3.8615,-2.3288,1.3563;-5.33,1.0742,-.8521;-6.1017,-1.2247,.3328;-7.2285,-1.6712,.3954;-8.2304,-2.0677,.4509;/R:/0/N:46,6,4,19,23,27,31,45,38,40,36,37,3,42,35,14,13,16,1,15,17,18,2/E:(4,5,6,7)(9,10)(11,12)(21,22)/CRV:1.2,8.2,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.4,21.3,22.3,23.3 Epsilon 7.4257 Refrac 1.4050 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 N O C H Li 1.8900 2.2940 1.8500 1.2000 1.8200 Element-dependent radii Solvent: TETRAHYDROFURAN Soln 1.4050 Soln25 1.4044 Sola 0.0000 Solb 0.4800 Solg 39.4400 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) Cavity surface points 3455 Cavity Volume 2555.5568 Cavity Surface-area 1339.6577 Calculating surface distance matrix done! ( 0.3s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.8s -1026.12074268606875 1878.57582530099899 -2904.66235869179218 -5129.71682153039637 2225.05446283860419 -0.03327074532568 -2047.11987526817120 1020.99913258210245 2.00501627272789 84.000032999050 84.000032999050 168.000065998099 -92.960280105086 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 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 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 -523.9955 -523.7514 -523.6751 -521.6980 -393.4545 -282.0265 -280.8495 -280.8135 -280.7935 -280.7079 -280.2678 -279.9727 -279.9710 -279.8824 -279.7639 -279.6529 -279.6286 -279.3546 -279.3052 -279.2240 -278.9274 -278.5455 -55.4839 -33.6608 -32.4188 -32.3479 -30.7768 -27.1264 -26.8406 -25.3818 -24.4389 -23.7502 -23.5190 -23.4133 -23.4015 -22.4321 -21.3580 -21.0568 -20.9929 -20.3442 -19.8709 -19.0346 -18.0643 -17.8379 -16.8445 -16.7168 -16.5203 -16.3732 -16.3519 -16.3463 -16.3071 -16.1874 -16.0660 -15.6885 -15.3441 -14.8919 -14.6530 -14.2665 -14.1782 -14.0562 -13.8936 -13.8589 -13.7897 -13.5385 -13.4750 -13.3943 -13.2371 -12.9108 -12.6393 -12.5384 -12.4497 -12.3926 -12.1141 -11.7686 -11.5198 -11.2399 -10.6789 -10.6050 -10.5015 -10.3482 -9.4510 -9.4313 -9.0192 -6.8391 1.1186 1.1479 1.2757 1.2935 1.5221 1.9058 1.9212 2.1963 2.4408 2.4737 2.5749 -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 36 37 38 39 40 41 42 43 44 45 46 N O C C H C H H H H H H C C O Li O O C H H H C H H H C H H H C H H H C C C C H C H C H H C C H -0.037753 -0.272743 0.976910 -0.184491 0.146474 -0.966329 0.045856 0.057489 0.090066 0.126944 0.131033 0.099764 1.177849 -0.822289 -0.865358 0.652350 -0.036929 -0.090562 -0.216882 0.151811 0.132193 -0.031104 -0.195792 0.132872 -0.004377 0.124293 -0.182334 0.105977 0.025802 0.133961 -0.174757 0.121226 0.003679 0.110243 0.446644 -0.151747 -0.113076 -0.445042 0.023432 -0.379712 0.003309 0.051752 0.010607 0.025583 -0.233344 0.175901 0.120602 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 N O C C H C H H H H H H C C O Li O O C H H H C H H H C H H H C H H H C C C C H C H C H H C C H -0.061159 -0.026510 -0.208784 0.145852 0.047937 0.171943 0.008205 0.011671 0.016328 -0.006996 -0.008993 0.000273 -0.422325 -0.101068 0.006528 0.186074 -0.180497 -0.174979 0.137521 0.019160 0.022565 0.010157 0.125312 0.020036 0.016446 0.023657 0.131548 0.022286 0.016491 0.023554 0.140604 0.022578 0.013240 0.022380 -0.133700 0.043522 0.055147 0.034984 0.008783 0.035840 -0.002439 -0.253805 0.021831 0.021913 -0.108902 0.179932 -0.074142 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 N O C C H C H H H H H H C C O Li O O C H H H C H H H C H H H C H H H C C C C H C H C H H C C H 7.0378 8.2727 5.0231 6.1845 0.8535 6.9663 0.9541 0.9425 0.9099 0.8731 0.8690 0.9002 4.8222 6.8223 8.8654 2.3476 8.0369 8.0906 6.2169 0.8482 0.8678 1.0311 6.1958 0.8671 1.0044 0.8757 6.1823 0.8940 0.9742 0.8660 6.1748 0.8788 0.9963 0.8898 5.5534 6.1517 6.1131 6.4450 0.9766 6.3797 0.9967 5.9482 0.9894 0.9744 6.2333 5.8241 0.8794 7.0000 8.0000 6.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 6.0000 6.0000 8.0000 3.0000 8.0000 8.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 6.0000 6.0000 1.0000 -0.0378 -0.2727 0.9769 -0.1845 0.1465 -0.9663 0.0459 0.0575 0.0901 0.1269 0.1310 0.0998 1.1778 -0.8223 -0.8654 0.6524 -0.0369 -0.0906 -0.2169 0.1518 0.1322 -0.0311 -0.1958 0.1329 -0.0044 0.1243 -0.1823 0.1060 0.0258 0.1340 -0.1748 0.1212 0.0037 0.1102 0.4466 -0.1517 -0.1131 -0.4450 0.0234 -0.3797 0.0033 0.0518 0.0106 0.0256 -0.2333 0.1759 0.1206 2.3842 1.5255 3.2859 4.1366 0.8500 4.0868 1.1004 1.0182 1.0676 1.0726 1.0648 1.0634 2.5236 2.0488 1.3803 0.5026 2.3114 2.0074 4.1449 1.0003 0.9741 1.1417 4.0454 1.0028 1.1111 1.0084 3.9827 1.0334 1.0812 1.0363 4.0486 1.0253 1.1018 1.0474 1.0005 2.3646 2.3968 2.7613 0.9844 2.6580 0.9472 0.6052 1.0011 0.9862 2.6297 3.6204 1.0338 2.3842 1.5255 3.2859 4.1366 0.8500 4.0868 1.1004 1.0182 1.0676 1.0726 1.0648 1.0634 2.5236 2.0488 1.3803 0.5026 2.3114 2.0074 4.1449 1.0003 0.9741 1.1417 4.0454 1.0028 1.1111 1.0084 3.9827 1.0334 1.0812 1.0363 4.0486 1.0253 1.1018 1.0474 1.0005 2.3646 2.3968 2.7613 0.9844 2.6580 0.9472 0.6052 1.0011 0.9862 2.6297 3.6204 1.0338 -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 0.6570 0.6975 0.8323 0.1817 0.1341 0.2060 0.8355 -0.2958 0.1346 0.8640 0.5620 0.6808 0.2223 0.1010 1.0064 0.9702 1.0086 1.0711 0.9975 1.0014 0.2552 1.2314 0.5036 -0.1833 -0.1165 0.1338 0.3133 -0.2427 -0.1031 0.1516 0.3740 1.0101 0.9631 0.8741 0.9352 0.9402 0.9705 1.0803 0.9678 1.0419 0.9867 1.0036 1.0378 0.9721 0.9809 1.0611 0.9891 0.5821 0.8411 -0.1845 -0.1470 -0.3298 0.2218 -0.1272 0.9695 1.2461 0.1112 -0.5830 -0.1379 0.4162 0.8633 1.2085 -0.5461 -0.1337 0.4113 -0.1916 1.2790 1.2441 -0.3126 -0.1299 -0.2116 1.1782 1.2665 -0.2726 -0.1361 -0.1673 -0.1398 0.5055 -0.8148 2.6539 0.9743 0 1 0 2 0 3 0 5 0 12 1 2 1 12 1 13 2 3 2 4 2 5 2 13 2 34 2 37 3 6 3 7 3 8 5 9 5 10 5 11 5 13 12 13 12 14 12 34 12 36 12 39 13 14 13 35 13 36 13 41 14 15 16 18 16 22 17 26 17 30 18 19 18 20 18 21 22 23 22 24 22 25 26 27 26 28 26 29 30 31 30 32 30 33 34 35 34 36 34 37 34 39 34 41 34 45 35 36 35 37 35 38 35 39 35 41 35 43 35 45 36 39 36 40 36 41 36 42 36 45 37 38 37 41 37 43 37 44 37 45 39 40 39 41 39 42 39 44 39 45 41 42 41 43 41 44 41 45 44 45 45 46 -0.096179472 -1026.216922157899 23.732016131 -18.375811313 5.356204817 1.422073142 -2.208529955 -0.786456813 -7.772559617 6.274520642 -1.498038975 SCF 5.617077989 14.277477598