Orca 5.0.3 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O N N C C C C C H H H H H H H H H H 1 2 2 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 152.1307 AuxInfo=1/0/N:7,8,10,6,9,4,5,3,2,1/CRV:4.3,5.3,7.2,8.1/rA:20nSOO1NN2C3CCC3CHHHHHHHHHH/rB:;;;s2;s1s5;s6;s4;s2s3s4;s1;s7;s7;s7;s4;s8;s8;s8;s10;s10;s10;/rC:2.9702,-.0832,.0008;-.8107,.5495,-.0034;-1.8937,-1.4543,.0208;-3.0062,.5364,-.0071;.3728,-.16,-.0031;1.3723,.6229,-.0018;1.3487,2.1205,-.0006;-4.3464,.0148,-.0031;-1.9116,-.2587,.0064;2.597,-1.8463,.0008;.8253,2.4962,-.8796;2.3551,2.5342,-.0014;.8275,2.4946,.8805;-2.8743,1.5322,-.0224;-4.3046,-1.0702,.0131;-4.8961,.3213,-.8946;-4.9003,.3476,.8762;3.5548,-2.3624,.0048;2.0341,-2.1258,-.8862;2.0274,-2.1243,.8839; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 602 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 86 Dim 461 ENuc 622.3870551587 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF 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 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 2.261e-04 Time for diagonalization 0.106 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.088 sec Total time needed 0.199 sec 16 8 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 152.1307 AuxInfo=1/0/N:7,8,10,6,9,4,5,3,2,1/CRV:4.3,5.3,7.2,8.1/rA:20nSOO1NN2C3CCC3CHHHHHHHHHH/rB:;;;s2;s1s5;s6;s4;s2s3s4;s1;s7;s7;s7;s4;s8;s8;s8;s10;s10;s10;/rC:2.9702,-.0832,.0008;-.8107,.5495,-.0034;-1.8937,-1.4543,.0208;-3.0062,.5364,-.0071;.3728,-.16,-.0031;1.3723,.6229,-.0018;1.3487,2.1205,-.0006;-4.3464,.0148,-.0031;-1.9116,-.2587,.0064;2.597,-1.8463,.0008;.8253,2.4962,-.8796;2.3551,2.5342,-.0015;.8275,2.4946,.8805;-2.8743,1.5322,-.0224;-4.3046,-1.0702,.0131;-4.8961,.3213,-.8946;-4.9003,.3476,.8762;3.5548,-2.3624,.0048;2.0341,-2.1258,-.8862;2.0274,-2.1243,.8839; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 152.1307 AuxInfo=1/0/N:7,8,10,6,9,4,5,3,2,1/CRV:4.3,5.3,7.2,8.1/rA:20nSOO1NN2C3CCC3CHHHHHHHHHH/rB:;;;s2;s1s5;s6;s4;s2s3s4;s1;s7;s7;s7;s4;s8;s8;s8;s10;s10;s10;/rC:2.9702,-.0832,.0008;-.8107,.5495,-.0034;-1.8937,-1.4543,.0208;-3.0062,.5364,-.0071;.3728,-.16,-.0031;1.3723,.6229,-.0018;1.3487,2.1205,-.0006;-4.3464,.0148,-.0031;-1.9116,-.2587,.0064;2.597,-1.8463,.0008;.8253,2.4962,-.8796;2.3551,2.5342,-.0014;.8275,2.4946,.8805;-2.8743,1.5322,-.0224;-4.3046,-1.0702,.0131;-4.8961,.3213,-.8946;-4.9003,.3476,.8762;3.5548,-2.3624,.0048;2.0341,-2.1258,-.8862;2.0274,-2.1243,.8839; -854.72892252 622.38705516 -1477.11597768 -2407.23691495 930.12093727 -1706.93876139 852.20983887 2.00295594 43.000038645984 43.000038645984 86.000077291968 -61.815649741608 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 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37.7032 37.7564 38.8171 39.3705 39.7046 39.7105 40.2086 40.4409 40.8716 41.0713 41.2827 41.3831 41.6049 41.9455 42.1446 42.8748 43.2157 43.3163 43.4206 43.8231 43.8901 44.2055 44.5046 44.5520 44.7581 44.7735 45.1989 45.4596 45.6510 45.7622 46.6703 46.7007 47.0176 47.7199 48.2562 48.9447 49.0805 50.1876 50.6030 51.0102 52.0830 52.3313 53.0371 53.1157 53.9617 54.2946 54.9058 55.3494 56.3204 56.8283 57.0499 58.1279 59.3110 59.5325 60.2052 60.5438 60.7881 61.1269 61.6901 61.9125 63.1140 63.9256 64.8532 64.9032 65.4305 65.8301 66.3560 67.3145 68.2975 69.4738 70.0506 70.5652 71.4852 71.7450 71.8698 72.0897 72.1320 72.3238 72.6991 72.8740 74.2795 74.3709 75.3165 76.3067 76.9329 77.2392 78.1712 78.2346 78.5534 78.9018 79.1791 79.4036 80.1552 80.4591 80.6470 80.9446 81.4763 81.8555 81.9714 82.0028 82.5958 83.2009 83.2061 83.3956 83.6462 83.7235 84.0212 84.5649 84.6281 86.0133 86.0866 86.2737 86.5365 87.0640 87.6862 87.9984 88.5858 89.0473 89.2250 89.8226 90.4750 90.8292 91.2237 91.3000 91.6090 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147.1474 147.2448 147.6998 148.6612 148.8013 148.8380 148.9076 149.4552 149.5742 150.1996 150.5214 151.1177 152.4101 153.2158 153.5900 154.3901 154.4420 154.5029 154.8213 155.4656 155.6246 156.4068 157.1475 157.3781 160.1641 161.3165 163.4409 165.8026 167.0642 169.7252 173.7447 173.9017 176.2756 177.0173 180.2844 180.6403 182.4690 182.6782 186.0493 186.6699 187.0461 187.3398 189.0059 190.1676 191.9031 193.8727 196.1810 197.4167 198.7536 201.3862 205.9938 215.2136 245.4997 258.0546 261.4901 546.5198 623.9265 640.0001 643.2579 645.2987 646.7385 879.8311 899.8381 1196.8200 1206.5741 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O N N C C C C C H H H H H H H H H H -0.036253 -0.219032 -0.370953 -0.242687 -0.182304 0.166359 -0.239221 -0.147987 0.424474 -0.253942 0.104325 0.087994 0.104658 0.135849 0.111721 0.098709 0.098712 0.112542 0.123369 0.123666 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O O N N C C C C C H H H H H H H H H H 16.0363 8.2190 8.3710 7.2427 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