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 S S O N C C N C H N H C H C C H C H C H H H C C H H H C H H H C H H H 1 1 2 3 4 4 3 4 5 3 5 4 5 4 4 5 4 5 4 5 5 5 4 4 5 5 5 4 5 5 5 4 5 5 5 266.2778999999999 AuxInfo=1/0/N:19,24,28,32,12,15,8,17,14,6,5,23,10,7,4,3,2,1/E:(2,3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2,16.1/rA:35nSSO1N2C3C3N2C3HNHC3HC3C3HC3HCHHHCCHHHCHHHCHHH/rB:;s1;s1s2;s2;s1;s1s5;s6;s8;s5;s10;s8;s12;s12;s14;s15;s6s15;s17;s14;s19;s19;s19;s10;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;/rC:4.5678,3.267,-13.3797;5.5464,3.9333,-15.7694;4.3686,1.8777,-12.9771;4.149,3.7366,-14.8236;6.6694,3.9742,-14.3956;3.6675,4.2746,-12.2527;6.1343,3.705,-13.2194;2.9972,3.6983,-11.1786;3.0148,2.6231,-11.0392;7.958,4.2371,-14.6043;8.2261,4.4767,-15.5489;2.307,4.5234,-10.2928;1.7791,4.0793,-9.4525;2.2839,5.9111,-10.4657;2.9743,6.4633,-11.5569;2.968,7.5407,-11.7046;3.6627,5.6564,-12.4512;4.1918,6.0875,-13.2952;1.5328,6.8008,-9.5155;1.1388,6.2365,-8.6659;2.1796,7.6003,-9.1352;.6909,7.2861,-10.0253;9.0542,4.1694,-13.5991;9.142,2.7532,-13.0169;9.3046,2.0216,-13.8155;9.9858,2.7007,-12.321;8.2308,2.4888,-12.476;8.8156,5.2097,-12.4973;7.8986,4.9974,-11.9434;9.6568,5.1935,-11.7964;8.7431,6.2134,-12.9296;10.3396,4.5023,-14.362;10.2838,5.5048,-14.8015;11.1894,4.4746,-13.6746;10.5183,3.7751,-15.1622; Method DFT(GTOs) Exchange B97(D) Correlation B97(D) PostSCFGGA off RI-approximation to the Coulomb term is turned on functions 1073 IntName 31_FREQ_B97-D4_DEF2-TZVP_DMSO HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 672 ENuc 1648.0393772043 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 8 7 6 6 7 6 1 7 1 6 1 6 6 1 6 1 6 1 1 1 6 6 1 1 1 6 1 1 1 6 1 1 1 266.2778999999999 AuxInfo=1/0/N:19,24,28,32,12,15,8,17,14,6,5,23,10,7,4,3,2,1/E:(2,3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2,16.1/rA:35nSSO1N2C3C3N2C3HNHC3HC3C3HC3HCHHHCCHHHCHHHCHHH/rB:;s1;s1s2;s2;s1;s1s5;s6;s8;s5;s10;s8;s12;s12;s14;s15;s6s15;s17;s14;s19;s19;s19;s10;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;/rC:4.5678,3.267,-13.3797;5.5464,3.9333,-15.7694;4.3686,1.8777,-12.9771;4.149,3.7366,-14.8236;6.6694,3.9742,-14.3956;3.6675,4.2746,-12.2527;6.1343,3.705,-13.2194;2.9972,3.6983,-11.1786;3.0148,2.6231,-11.0392;7.958,4.2371,-14.6043;8.2261,4.4767,-15.5489;2.307,4.5234,-10.2928;1.7791,4.0793,-9.4525;2.2839,5.9111,-10.4657;2.9743,6.4633,-11.5569;2.968,7.5407,-11.7046;3.6627,5.6564,-12.4512;4.1919,6.0875,-13.2952;1.5328,6.8008,-9.5155;1.1388,6.2365,-8.6659;2.1796,7.6003,-9.1352;.6909,7.2861,-10.0253;9.0542,4.1694,-13.5991;9.142,2.7532,-13.0169;9.3046,2.0216,-13.8155;9.9858,2.7007,-12.321;8.2308,2.4888,-12.476;8.8156,5.2097,-12.4973;7.8986,4.9974,-11.9434;9.6568,5.1935,-11.7964;8.7431,6.2134,-12.9296;10.3396,4.5023,-14.362;10.2838,5.5048,-14.8015;11.1894,4.4746,-13.6746;10.5183,3.7751,-15.1622; 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AuxInfo=1/0/N:19,24,28,32,12,15,8,17,14,6,5,23,10,7,4,3,2,1/E:(2,3,4)(5,6)(7,8)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.2,15.2,16.1/rA:35nSSO1N2C3C3N2C3HNHC3HC3C3HC3HCHHHCCHHHCHHHCHHH/rB:;s1;s1s2;s2;s1;s1s5;s6;s8;s5;s10;s8;s12;s12;s14;s15;s6s15;s17;s14;s19;s19;s19;s10;s23;s24;s24;s24;s23;s28;s28;s28;s23;s32;s32;s32;/rC:4.5678,3.267,-13.3797;5.5464,3.9333,-15.7694;4.3686,1.8777,-12.9771;4.149,3.7366,-14.8236;6.6694,3.9742,-14.3956;3.6675,4.2746,-12.2527;6.1343,3.705,-13.2194;2.9972,3.6983,-11.1786;3.0148,2.6231,-11.0392;7.958,4.2371,-14.6043;8.2261,4.4767,-15.5489;2.307,4.5234,-10.2928;1.7791,4.0793,-9.4525;2.2839,5.9111,-10.4657;2.9743,6.4633,-11.5569;2.968,7.5407,-11.7046;3.6627,5.6564,-12.4512;4.1918,6.0875,-13.2952;1.5328,6.8008,-9.5155;1.1388,6.2365,-8.6659;2.1796,7.6003,-9.1352;.6909,7.2861,-10.0253;9.0542,4.1694,-13.5991;9.142,2.7532,-13.0169;9.3046,2.0216,-13.8155;9.9858,2.7007,-12.321;8.2308,2.4888,-12.476;8.8156,5.2097,-12.4973;7.8986,4.9974,-11.9434;9.6568,5.1935,-11.7964;8.7431,6.2134,-12.9296;10.3396,4.5023,-14.362;10.2838,5.5048,-14.8015;11.1894,4.4746,-13.6746;10.5183,3.7751,-15.1622; 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 O N C H 2.1600 1.8240 1.8600 2.0400 1.3200 Element-dependent radii Solvent: DIMETHYLSULFOXIDE Calculating surface done! ( 0.0s) Cavity surface points 3034 Cavity Volume 2188.2312 Cavity Surface-area 1141.9187 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1503.11254784000585 1648.03937720429394 -3151.12474435761487 -5337.14642066109263 2186.02167630347776 -0.02718068668490 -3002.69514765096028 1499.58259981095443 2.00235395371318 74.999984407839 74.999984407839 149.999968815677 -145.256417533318 -6.826163474681 -152.082581007999 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2399.7305 -2396.0278 -510.1234 -381.8950 -381.0332 -380.8497 -272.5109 -270.9822 -270.4308 -270.1285 -269.9789 -269.9712 -269.7224 -269.7116 -269.3069 -269.1795 -269.0245 -269.0238 -214.0052 -210.9247 -160.4472 -160.3589 -160.3372 -157.4094 -157.2461 -157.0710 -27.2861 -24.9176 -23.6281 -21.9052 -21.8100 -20.2846 -19.7662 -18.8727 -18.6777 -17.2394 -17.1588 -16.9868 -15.9407 -15.4796 -15.3450 -14.6128 -13.8068 -13.2491 -12.9728 -12.0327 -11.7271 -11.4878 -11.2570 -11.0786 -10.8744 -10.5654 -10.5403 -10.3218 -10.1953 -10.0157 -9.4483 -9.3697 -9.2602 -9.1923 -9.1223 -8.8145 -8.7815 -8.4907 -8.4114 -8.2934 -8.1405 -7.9608 -7.5572 -7.4181 -6.9513 -6.6087 -6.5635 -6.1617 -4.9224 -2.0879 -1.4117 -1.0870 -0.8842 0.4825 0.7228 1.0005 1.2667 1.2891 1.4612 1.7243 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 S S O N C C N C H N H C H C C H C H C H H H C C H H H C H H H C H H H 0.702260 0.038092 -0.487660 -0.477038 0.192025 0.129163 -0.381268 -0.145992 0.137907 -0.224290 0.266909 -0.195462 0.126482 0.201177 -0.200721 0.123830 -0.207214 0.138517 -0.355105 0.133075 0.133540 0.133887 0.229434 -0.365947 0.113520 0.119786 0.125769 -0.365553 0.127633 0.119031 0.112847 -0.380235 0.127637 0.126190 0.127772 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 S S O N C C N C H N H C H C C H C H C H H H C C H H H C H H H C H H H 0.745750 0.496390 -0.309090 -0.522890 -0.602743 -0.283847 -0.133631 -0.116706 0.154787 0.180764 0.209465 -0.102678 0.155134 -0.147730 -0.097324 0.156290 -0.117389 0.157532 -0.244522 0.131044 0.135894 0.137283 -0.361561 -0.255081 0.125797 0.130180 0.122662 -0.255116 0.122598 0.129824 0.125410 -0.254417 0.127461 0.133015 0.127446 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 S S O N C C N C H N H C H C C H C H C H H H C C H H H C H H H C H H H 15.2977 15.9619 8.4877 7.4770 5.8080 5.8708 7.3813 6.1460 0.8621 7.2243 0.7331 6.1955 0.8735 5.7988 6.2007 0.8762 6.2072 0.8615 6.3551 0.8669 0.8665 0.8661 5.7706 6.3659 0.8865 0.8802 0.8742 6.3656 0.8724 0.8810 0.8872 6.3802 0.8724 0.8738 0.8722 16.0000 16.0000 8.0000 7.0000 6.0000 6.0000 7.0000 6.0000 1.0000 7.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 0.7023 0.0381 -0.4877 -0.4770 0.1920 0.1292 -0.3813 -0.1460 0.1379 -0.2243 0.2669 -0.1955 0.1265 0.2012 -0.2007 0.1238 -0.2072 0.1385 -0.3551 0.1331 0.1335 0.1339 0.2294 -0.3659 0.1135 0.1198 0.1258 -0.3656 0.1276 0.1190 0.1128 -0.3802 0.1276 0.1262 0.1278 5.6568 2.5850 2.0049 2.6742 4.2113 3.6081 2.8693 3.8921 0.9911 3.2865 0.9361 3.9140 0.9695 3.6659 3.8498 0.9690 3.9476 0.9733 3.8538 0.9751 0.9678 0.9663 3.8113 3.8380 0.9851 0.9776 0.9990 3.8371 0.9953 0.9776 0.9854 3.8496 0.9775 0.9804 0.9775 5.6568 2.5850 2.0049 2.6742 4.2113 3.6081 2.8693 3.8921 0.9911 3.2865 0.9361 3.9140 0.9695 3.6659 3.8498 0.9690 3.9476 0.9733 3.8538 0.9751 0.9678 0.9663 3.8113 3.8380 0.9851 0.9776 0.9990 3.8371 0.9953 0.9776 0.9854 3.8496 0.9775 0.9804 0.9775 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 0.1103 1.8347 1.4539 0.9151 1.1535 1.0649 1.2055 1.4513 1.3656 1.3303 1.2965 0.9702 1.3840 0.8857 0.8945 0.9867 1.3596 1.2858 0.9466 1.0046 1.3804 0.9894 0.9782 0.9567 0.9485 0.9560 0.9553 0.9414 0.9650 0.9609 0.9646 0.9654 0.9607 0.9652 0.9658 0.9675 0.9659 0 1 0 2 0 3 0 5 0 6 1 3 1 4 4 6 4 9 5 7 5 16 7 8 7 11 9 10 9 22 11 12 11 13 13 14 13 18 14 15 14 16 16 17 18 19 18 20 18 21 22 23 22 27 22 31 23 24 23 25 23 26 27 28 27 29 27 30 31 32 31 33 31 34 -0.178322763 -1503.290870602728 17.529466577 -15.590231241 1.939235336 10.373464400 -7.996752673 2.376711727 13.212633346 -12.469635376 0.742997970 SCF 3.156174632 8.022358366 298.15 1.00 283.41 -1503.29087060 0.27407401 0.01654150 0.00141627 0.00141627 -1502.99742255 0.01937404 0.27407401 0.29344805 -1502.99742255 0.00094421 -1502.99647834 0.00000000 0.03000571 0.01613708 0.02034660 0.06648939 -1502.99647834 -0.06648939 -1503.06296773 0.22790287