Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S P O O N C C H H H H H H H H 1 2 3 3 4 5 5 6 6 6 6 6 6 6 6 133.06566099999998 AuxInfo=1/0/N:7,6,5,4,3,2,1/CRV:4.1,6.4/rA:15nSP4OO1NCCHHHHHHHH/rB:s1;s2;s2;s2;s1;s3;s5;s5;s6;s6;s6;s7;s7;s7;/rC:-1.1934,-.7891,.2415;.4545,.44,-.0712;1.6404,-.6453,-.0331;.3955,1.2671,-1.3085;.6026,1.3461,1.2937;-2.5209,.4181,-.0559;1.8196,-1.5616,-1.1196;1.2301,2.139,1.2439;.6439,.8729,2.1863;-3.4606,-.1253,.0208;-2.444,.8462,-1.0518;-2.5078,1.2051,.6943;1.0977,-2.3772,-1.0653;2.8223,-1.9721,-1.0297;1.7277,-1.0649,-2.0859; 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 435 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 74 Dim 351 ENuc 517.7940840453 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 4.979e-04 Time for diagonalization 0.035 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.052 sec 16 15 8 8 7 6 6 1 1 1 1 1 1 1 1 133.06566099999998 AuxInfo=1/0/N:7,6,5,4,3,2,1/CRV:4.1,6.4/rA:15nSP4OO1NCCHHHHHHHH/rB:s1;s2;s2;s2;s1;s3;s5;s5;s6;s6;s6;s7;s7;s7;/rC:-1.1934,-.7891,.2415;.4545,.44,-.0712;1.6404,-.6453,-.0331;.3955,1.2671,-1.3085;.6026,1.3461,1.2937;-2.5209,.4181,-.0559;1.8196,-1.5616,-1.1196;1.2301,2.139,1.2439;.6439,.8729,2.1863;-3.4606,-.1253,.0208;-2.444,.8462,-1.0518;-2.5078,1.2051,.6943;1.0977,-2.3772,-1.0653;2.8223,-1.9721,-1.0297;1.7277,-1.0649,-2.0859; 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 cpcm smd true smdsolvent "WATER" 133.06566099999998 AuxInfo=1/0/N:7,6,5,4,3,2,1/CRV:4.1,6.4/rA:15nSP4OO1NCCHHHHHHHH/rB:s1;s2;s2;s2;s1;s3;s5;s5;s6;s6;s6;s7;s7;s7;/rC:-1.1934,-.7891,.2415;.4545,.44,-.0712;1.6404,-.6453,-.0331;.3955,1.2671,-1.3085;.6026,1.3461,1.2937;-2.5209,.4181,-.0559;1.8196,-1.5616,-1.1196;1.2301,2.139,1.2439;.6439,.8729,2.1863;-3.4606,-.1253,.0208;-2.444,.8462,-1.0518;-2.5078,1.2051,.6943;1.0977,-2.3772,-1.0653;2.8223,-1.9721,-1.0297;1.7277,-1.0649,-2.0859; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O N C H 2.4900 2.1200 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 929 GEPOL Volume 973.8170 GEPOL Surface-area 575.5087 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.1s -1025.94837432 517.79408405 -1543.74245837 -2443.49107239 899.74861402 -0.02996627 -2049.15878218 1023.21040786 2.00267586 36.999986904855 36.999986904855 73.999973809710 -62.574152339448 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 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 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36.5553 36.9294 37.3740 38.3284 38.3938 39.1631 39.4869 39.8984 39.9269 40.2483 40.4821 40.7161 41.3266 41.7145 41.8572 42.1674 42.4438 43.0180 43.5314 44.1638 44.1969 44.5488 45.0183 45.5261 45.7882 46.2641 46.6943 46.8893 47.4781 48.1120 48.3812 48.9930 49.4492 50.0127 50.3348 51.0839 52.4168 52.7427 53.3365 54.0122 54.1654 54.6308 55.6563 56.1625 57.9776 58.1664 58.4969 59.2688 60.3070 60.9092 62.1108 62.8325 63.3865 64.3676 64.6459 64.9607 65.8590 66.6331 67.2449 67.3610 69.0674 69.3499 70.5716 71.1526 72.2017 72.3389 72.4609 72.7981 75.0372 75.7428 76.6094 77.8237 78.6354 78.8743 79.0709 80.4304 80.8237 81.0244 81.9005 82.5137 82.5894 83.3556 83.8198 84.2079 84.4752 84.6038 85.1057 85.9529 86.6073 86.7445 87.3248 88.1895 88.3840 89.4936 91.2903 91.7232 92.6729 92.8508 93.0721 93.4098 93.6160 93.8418 96.4148 96.5594 96.7544 97.4533 97.7607 98.1153 99.2700 100.0078 100.4783 100.8777 101.7600 101.9559 102.5645 102.8647 103.0123 105.9943 106.1171 106.8097 106.9707 107.1064 107.7725 107.9859 108.6213 109.7104 111.0768 111.5884 111.9897 112.0457 112.6169 112.8858 113.0577 114.2220 114.5031 115.6063 116.2515 116.5647 116.8692 117.6701 118.0968 118.5931 118.6395 123.8666 124.5829 125.1631 125.7752 126.4906 126.7414 127.1312 127.1989 127.7389 132.1099 132.6053 134.0409 136.8461 137.3188 138.1595 139.0546 139.4332 140.7590 141.0634 141.5539 142.4143 142.5561 143.1833 143.4289 143.5370 143.9126 144.3926 145.4367 146.2736 146.3930 146.9082 147.5792 147.6149 148.0318 148.4463 149.1003 151.3714 152.0263 152.4478 153.4640 154.0294 154.4516 155.1203 155.1547 155.6360 157.0235 158.1904 161.8066 163.5272 166.0303 166.2507 168.2194 169.1198 172.8033 175.2100 175.8828 176.0799 177.9667 178.9710 181.4982 182.7326 185.6250 186.3347 187.5849 187.7386 188.4549 189.5898 190.5747 191.4862 191.8336 194.8240 197.3694 199.9697 212.6265 225.7681 235.5418 246.7621 254.7669 260.0971 458.0883 525.1404 638.7347 642.0868 887.6275 1191.0214 1199.5551 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S P O O N C C H H H H H H H H -0.184404 0.800581 -0.372987 -0.677141 -0.346007 -0.234256 -0.103155 0.192306 0.189110 0.134838 0.123316 0.125334 0.111251 0.127363 0.113850 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S P O O N C C H H H H H H H H 16.1844 14.1994 8.3730 8.6771 7.3460 6.2343 6.1032 0.8077 0.8109 0.8652 0.8767 0.8747 0.8887 0.8726 0.8861 16.0000 15.0000 8.0000 8.0000 7.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.1844 0.8006 -0.3730 -0.6771 -0.3460 -0.2343 -0.1032 0.1923 0.1891 0.1348 0.1233 0.1253 0.1113 0.1274 0.1139 2.2568 5.4541 2.0459 1.9183 3.0995 3.9141 3.8451 1.0086 1.0087 0.9964 1.0119 1.0063 0.9908 0.9909 0.9968 2.2568 5.4541 2.0459 1.9183 3.0995 3.9141 3.8451 1.0086 1.0087 0.9964 1.0119 1.0063 0.9908 0.9909 0.9968 -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 1.1307 0.9996 1.1519 1.8571 1.1932 0.8704 0.9517 0.9516 0.9631 0.9752 0.9718 0.9800 0.9772 0.9764 0 1 0 5 1 2 1 3 1 4 2 6 4 7 4 8 5 9 5 10 5 11 6 12 6 13 6 14 -0.004192710 -1025.952567030597 -1.52574 1.49158 -0.03416 -0.93724 0.34905 -0.58819 -0.36549 1.73456 1.36906 1.49046 3.78845