Orca 6.1.x STABLE 1 2 3 4 5 8s8p6d2f1g 12s6p3d1f 5s3p1d 15s9p4d1f 12s7p3d1f 6s5p3d2f1g 6s3p3d1f 3s3p1d 6s5p4d1f 6s4p3d1f 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 Au C C C C H C H H C P C C H C H H H H H H H H H H H H C C C C H C H C F F F 1 2 2 2 2 3 2 3 3 2 4 2 2 3 2 3 3 3 3 3 3 3 3 3 3 3 3 2 2 2 2 3 2 3 2 5 5 5 1 Au ECP Def2-ECP 0 Au 1 465.0960205999998 AuxInfo=1/0/N:3,2,7,5,10,29,30,4,28,31,33,35,36,38,37;12,13,15,11;1/E:(6,7)(10,11)(13,14);(1,2,3);/CRV:1.2,2.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3;;/rA:38nAuC3C3C3CHCHHCP4CCHCHHHHHHHHHHHHC3C3C3C3HC3HC3FFF/rB:;s1s2;;s2s4;s5;s3;s7;s7;s4s7;s1;s11;s11;s2;s11;s15;s15;s15;s12;s12;s12;s13;s13;s13;s5;s10;s10;s4;s28;s28;s29;s29;s30;s30;s31s33;s31;s35;s33;/rC:.0307,-2.1335,.2006;1.5695,.2989,.9995;.3734,-.2836,1.0583;.6537,2.3592,1.6679;1.9313,1.6586,1.6847;2.2687,1.4661,2.7043;-.78,.4066,1.7184;-1.2912,-.246,2.4289;-1.5129,.6913,.9576;-.3622,1.7171,2.4974;-.3529,-4.196,-.7595;.5188,-4.4529,-2.3273;.1452,-5.5987,.2742;2.4068,-.1181,.4491;-2.0938,-4.5142,-1.1501;-2.4556,-3.7528,-1.8438;-2.2061,-5.502,-1.6033;-2.6868,-4.4648,-.2348;.2062,-3.6925,-3.0457;.2951,-5.4448,-2.727;1.5944,-4.3605,-2.165;1.2134,-5.5309,.4889;-.0637,-6.5403,-.2391;-.4045,-5.5688,1.2169;2.722,2.1343,1.1127;-1.2395,2.3274,2.6922;.0924,1.4028,3.4374;.3527,3.425,.7541;-.9888,3.768,.4964;1.389,4.1184,.1012;-1.2679,4.7593,-.4091;-1.817,3.2574,.9685;1.0757,5.1223,-.7803;2.433,3.9094,.2884;-.2471,5.45,-1.0529;-2.5311,5.0951,-.6936;-.5327,6.4157,-1.9109;2.0365,5.8143,-1.4029;/R:/0/N:12,13,15,5,10,2,7,29,30,4,28,3,31,33,35,1,36,38,37,11/E:(1,2,3)(8,9)(13,14)(17,18)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,20.4 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 1220 RIJ-COSX (HFX calculated with COS-X)) on IntName SP_G15_frz1Ang HFTyp RHF Charge 1 Mult 1 NEL 168 Dim 1088 ENuc 1789.2615440816 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 1 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 79 6 6 6 6 1 6 1 1 6 15 6 6 1 6 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 1 6 1 6 9 9 9 465.0960205999998 AuxInfo=1/0/N:3,2,7,5,10,29,30,4,28,31,33,35,36,38,37;12,13,15,11;1/E:(6,7)(10,11)(13,14);(1,2,3);/CRV:1.2,2.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3;;/rA:38nAuC3C3C3CHCHHCP4CCHCHHHHHHHHHHHHC3C3C3C3HC3HC3FFF/rB:;s1s2;;s2s4;s5;s3;s7;s7;s4s7;s1;s11;s11;s2;s11;s15;s15;s15;s12;s12;s12;s13;s13;s13;s5;s10;s10;s4;s28;s28;s29;s29;s30;s30;s31s33;s31;s35;s33;/rC:.0307,-2.1335,.2006;1.5695,.2989,.9995;.3734,-.2836,1.0583;.6537,2.3592,1.6679;1.9313,1.6586,1.6847;2.2687,1.4661,2.7043;-.78,.4066,1.7184;-1.2912,-.246,2.4289;-1.5129,.6913,.9576;-.3622,1.7171,2.4974;-.3529,-4.196,-.7595;.5188,-4.4529,-2.3273;.1452,-5.5987,.2742;2.4068,-.1181,.4491;-2.0938,-4.5142,-1.1501;-2.4556,-3.7528,-1.8438;-2.2061,-5.502,-1.6033;-2.6868,-4.4648,-.2348;.2062,-3.6925,-3.0457;.2951,-5.4448,-2.727;1.5944,-4.3605,-2.165;1.2134,-5.5309,.4889;-.0637,-6.5403,-.2391;-.4045,-5.5688,1.2169;2.722,2.1343,1.1127;-1.2395,2.3274,2.6922;.0924,1.4028,3.4374;.3527,3.425,.7541;-.9888,3.768,.4964;1.389,4.1184,.1012;-1.2679,4.7593,-.4091;-1.817,3.2574,.9685;1.0757,5.1223,-.7803;2.433,3.9094,.2884;-.2471,5.45,-1.0529;-2.5311,5.0951,-.6936;-.5327,6.4157,-1.9109;2.0365,5.8143,-1.4029;/R:/0/N:12,13,15,5,10,2,7,29,30,4,28,3,31,33,35,1,36,38,37,11/E:(1,2,3)(8,9)(13,14)(17,18)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,20.4 1 1 wb97x-d3bj def2-TZVPPD def2/J defgrid3 verytightscf pal nprocs 8 end %maxcore 4000 %cpcm smd true smdsolvent "dichloromethane" scf guess moread 465.0960205999998 AuxInfo=1/0/N:3,2,7,5,10,29,30,4,28,31,33,35,36,38,37;12,13,15,11;1/E:(6,7)(10,11)(13,14);(1,2,3);/CRV:1.2,2.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3;;/rA:38nAuC3C3C3CHCHHCP4CCHCHHHHHHHHHHHHC3C3C3C3HC3HC3FFF/rB:;s1s2;;s2s4;s5;s3;s7;s7;s4s7;s1;s11;s11;s2;s11;s15;s15;s15;s12;s12;s12;s13;s13;s13;s5;s10;s10;s4;s28;s28;s29;s29;s30;s30;s31s33;s31;s35;s33;/rC:.0307,-2.1335,.2006;1.5695,.2989,.9995;.3734,-.2836,1.0583;.6537,2.3592,1.6679;1.9313,1.6586,1.6847;2.2687,1.4661,2.7043;-.78,.4066,1.7184;-1.2912,-.246,2.4289;-1.5129,.6913,.9576;-.3622,1.7171,2.4974;-.3529,-4.196,-.7595;.5188,-4.4529,-2.3273;.1452,-5.5987,.2742;2.4068,-.1181,.4491;-2.0938,-4.5142,-1.1501;-2.4556,-3.7528,-1.8438;-2.2061,-5.502,-1.6033;-2.6868,-4.4648,-.2348;.2062,-3.6925,-3.0457;.2951,-5.4448,-2.727;1.5944,-4.3605,-2.165;1.2134,-5.5309,.4889;-.0637,-6.5403,-.2391;-.4045,-5.5688,1.2169;2.722,2.1343,1.1127;-1.2395,2.3274,2.6922;.0924,1.4028,3.4374;.3527,3.425,.7541;-.9888,3.768,.4964;1.389,4.1184,.1012;-1.2679,4.7593,-.4091;-1.817,3.2574,.9685;1.0757,5.1223,-.7803;2.433,3.9094,.2884;-.2471,5.45,-1.0529;-2.5311,5.0951,-.6936;-.5327,6.4157,-1.9109;2.0365,5.8143,-1.4029;/R:/0/N:12,13,15,5,10,2,7,29,30,4,28,3,31,33,35,1,36,38,37,11/E:(1,2,3)(8,9)(13,14)(17,18)/CRV:6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,20.4 Epsilon 8.9300 Refrac 1.4242 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 Au C H P F 2.1700 1.8500 1.2000 2.1200 1.7300 Element-dependent radii Solvent: DICHLOROMETHANE Soln 1.4242 Soln25 1.4212 Sola 0.1000 Solb 0.0500 Solg 39.1500 Solc 0.0000 Solh 0.6670 Calculating surface done! ( 0.0s) Cavity surface points 3103 Cavity Volume 2166.2688 Cavity Surface-area 1254.0270 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1359.55554925548586 1789.26154408156549 -3148.73304682701564 -5452.43894034752157 2303.70589352050592 -0.07934877110425 -2624.46359156488234 1264.90804230939648 2.07482560295315 83.999971733850 83.999971733850 167.999943467700 -101.745801053335 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 -2098.2752 -675.6848 -675.2669 -675.2606 -283.6773 -283.2528 -283.2474 -282.9631 -281.4767 -281.2460 -281.2421 -280.5357 -280.4576 -280.3403 -280.0867 -279.7493 -279.6910 -279.6894 -279.6882 -182.0517 -131.7920 -131.7915 -131.7464 -116.3789 -67.0549 -66.6706 -66.6647 -38.7867 -38.1621 -38.0330 -29.1745 -28.0335 -25.9131 -25.6553 -25.1980 -24.7590 -24.3365 -22.8431 -22.8422 -22.3277 -22.1494 -21.1399 -20.3382 -19.7505 -19.2608 -18.9062 -18.6151 -18.0897 -18.0102 -17.8592 -17.1560 -16.9623 -16.6460 -16.5738 -16.1337 -15.8920 -15.7134 -15.6502 -15.3750 -15.1401 -15.1376 -15.0550 -14.5988 -14.4308 -14.2978 -14.2861 -14.1970 -14.1283 -13.8152 -13.8014 -13.5671 -13.1695 -12.6453 -12.5955 -12.3422 -11.7595 -11.3417 -11.3069 -11.2845 -10.8964 -10.5965 -9.9542 -9.6372 -9.2674 -2.0743 0.8936 0.9583 1.0965 1.1486 1.4565 1.6218 1.7501 1.8284 2.1048 2.2272 1.0000000 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 Au C C C C H C H H C P C C H C H H H H H H H H H H H H C C C C H C H C F F F -0.438017 -0.203502 -0.156272 0.705040 0.360374 0.121443 0.244608 0.074445 0.124263 -0.023430 0.302410 -0.429886 -0.421165 0.042793 -0.425315 0.135713 0.163924 0.136788 0.135090 0.163187 0.139391 0.136324 0.163404 0.134081 0.032859 0.044480 0.190529 0.212058 -0.593591 -0.576812 0.410253 -0.021947 0.545400 -0.036785 0.460993 -0.299356 -0.258365 -0.295407 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 Au C C C C H C H H C P C C H C H H H H H H H H H H H H C C C C H C H C F F F 0.567399 -0.035139 -0.340813 0.014799 0.059783 0.046121 -0.036115 0.010282 0.015108 0.074729 0.714893 -0.026968 -0.027083 -0.017359 -0.026994 -0.047367 -0.038345 -0.047160 -0.047259 -0.038367 -0.047007 -0.047111 -0.038330 -0.047165 0.017032 0.027411 0.048978 -0.085873 0.179674 0.180838 -0.157590 0.041610 -0.158448 0.040193 -0.104228 0.111523 0.153097 0.111250 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 Au C C C C H C H H C P C C H C H H H H H H H H H H H H C C C C H C H C F F F 19.4380 6.2035 6.1563 5.2950 5.6396 0.8786 5.7554 0.9256 0.8757 6.0234 14.6976 6.4299 6.4212 0.9572 6.4253 0.8643 0.8361 0.8632 0.8649 0.8368 0.8606 0.8637 0.8366 0.8659 0.9671 0.9555 0.8095 5.7879 6.5936 6.5768 5.5897 1.0219 5.4546 1.0368 5.5390 9.2994 9.2584 9.2954 19.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 1.0000 6.0000 15.0000 6.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 6.0000 6.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 9.0000 9.0000 9.0000 -0.4380 -0.2035 -0.1563 0.7050 0.3604 0.1214 0.2446 0.0744 0.1243 -0.0234 0.3024 -0.4299 -0.4212 0.0428 -0.4253 0.1357 0.1639 0.1368 0.1351 0.1632 0.1394 0.1363 0.1634 0.1341 0.0329 0.0445 0.1905 0.2121 -0.5936 -0.5768 0.4103 -0.0219 0.5454 -0.0368 0.4610 -0.2994 -0.2584 -0.2954 1.6930 3.3762 2.6747 2.2910 3.8485 0.9249 3.8018 1.1072 1.0528 3.9314 3.6773 4.0545 4.0626 0.9838 4.0395 1.0889 1.0818 1.0870 1.0907 1.0835 1.0812 1.0881 1.0825 1.0915 0.9908 1.0652 0.8736 1.7619 3.9470 3.9069 3.2079 1.0090 2.9799 1.0100 3.3717 1.0496 1.0934 1.0484 1.6930 3.3762 2.6747 2.2910 3.8485 0.9249 3.8018 1.1072 1.0528 3.9314 3.6773 4.0545 4.0626 0.9838 4.0395 1.0889 1.0818 1.0870 1.0907 1.0835 1.0812 1.0881 1.0825 1.0915 0.9908 1.0652 0.8736 1.7619 3.9470 3.9069 3.2079 1.0090 2.9799 1.0100 3.3717 1.0496 1.0934 1.0484 -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 -0.1380 0.5618 0.9774 1.2769 0.4398 0.6029 -0.1617 1.1326 0.1525 0.9517 0.2605 -0.1301 -0.1170 -0.1058 1.1306 0.2964 0.6654 -0.5208 0.1443 0.9092 0.2475 0.8672 0.9207 0.8317 0.7655 0.1072 0.9221 0.8818 0.1008 0.8987 0.8916 0.8904 0.1016 0.9770 0.9680 0.9774 0.9777 0.9662 0.9789 0.9778 0.9635 0.9771 1.1949 0.7701 -0.1462 -0.1439 0.2030 1.4722 1.2146 0.1963 0.1860 1.3295 1.1709 0.1656 0.2242 -0.1282 0.9936 0.6714 0.1829 0.9995 0.1952 0.6147 0.1483 0.6298 0.1675 0 1 0 2 0 10 1 2 1 3 1 4 1 6 1 13 1 27 2 6 2 9 2 10 2 13 2 27 3 4 3 6 3 9 3 28 3 34 4 5 4 9 4 24 6 7 6 8 6 9 6 25 9 25 9 26 9 29 10 11 10 12 10 14 11 12 11 18 11 19 11 20 12 21 12 22 12 23 14 15 14 16 14 17 27 28 27 29 27 33 27 34 28 29 28 30 28 31 28 34 28 35 29 32 29 33 29 34 29 37 30 32 30 34 30 35 30 36 32 34 32 36 32 37 34 35 34 36 34 37 -0.104175954 -1359.659725209974 -3.069987066 3.320829345 0.250842279 270.459565612 -270.640823318 -0.181257705 -17.941396844 19.422648722 1.481251878 SCF 1.513236046 3.846340355