Orca 5.0.2 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 P O O O O O N C C C H H H H H H H H 1 2 2 2 2 2 3 4 4 4 5 5 5 5 5 5 5 5 161.00956099999996 AuxInfo=1/0/N:9,8,10,7,5,6,2,3,4,1/E:(7,8)/CRV:3.3,6.1,9.1,10.4/rA:18nP4OOO1OO1NCCC3HHHHHHHH/rB:s1;s1;s1;;;;s1s7;s7;s5s6s9;s8;s8;s7;s9;s9;s2;s3;s5;/rC:-1.3402,.1662,-.1524;-1.3277,.5118,1.4166;-2.9057,-.005,-.4354;-.6347,1.1557,-1.0147;2.8086,.9534,-.6662;1.604,.7462,1.1988;.5681,-1.7027,.3098;-.7344,-1.5333,-.3063;1.6544,-1.0696,-.3989;1.9868,.2996,.1408;-.758,-1.7959,-1.373;-1.4457,-2.189,.1984;.752,-2.6934,.3695;1.5002,-1.0043,-1.4828;2.56,-1.6677,-.2644;-.423,.6133,1.7575;-3.3299,.7748,-.8214;3.0514,1.8094,-.2797; 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 580 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 88 Dim 433 ENuc 721.8756107565 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 1.548e-04 Time for diagonalization 0.057 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.025 sec Total time needed 0.083 sec 15 8 8 8 8 8 7 6 6 6 1 1 1 1 1 1 1 1 161.00956099999996 AuxInfo=1/0/N:9,8,10,7,5,6,2,3,4,1/E:(7,8)/CRV:3.3,6.1,9.1,10.4/rA:18nP4OOO1OO1NCCC3HHHHHHHH/rB:s1;s1;s1;;;;s1s7;s7;s5s6s9;s8;s8;s7;s9;s9;s2;s3;s5;/rC:-1.3402,.1662,-.1524;-1.3277,.5118,1.4166;-2.9057,-.005,-.4354;-.6347,1.1557,-1.0147;2.8086,.9534,-.6662;1.604,.7462,1.1988;.5681,-1.7027,.3098;-.7344,-1.5333,-.3063;1.6544,-1.0696,-.3989;1.9868,.2996,.1408;-.758,-1.7959,-1.373;-1.4457,-2.189,.1984;.752,-2.6934,.3695;1.5002,-1.0043,-1.4828;2.56,-1.6677,-.2644;-.423,.6133,1.7575;-3.3299,.7748,-.8214;3.0514,1.8094,-.2797; 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" 161.00956099999996 AuxInfo=1/0/N:9,8,10,7,5,6,2,3,4,1/E:(7,8)/CRV:3.3,6.1,9.1,10.4/rA:18nP4OOO1OO1NCCC3HHHHHHHH/rB:s1;s1;s1;;;;s1s7;s7;s5s6s9;s8;s8;s7;s9;s9;s2;s3;s5;/rC:-1.3402,.1662,-.1524;-1.3277,.5118,1.4166;-2.9057,-.005,-.4354;-.6347,1.1557,-1.0147;2.8086,.9534,-.6662;1.604,.7462,1.1988;.5681,-1.7027,.3098;-.7344,-1.5333,-.3063;1.6544,-1.0696,-.3989;1.9868,.2996,.1408;-.758,-1.7959,-1.373;-1.4457,-2.189,.1984;.752,-2.6934,.3695;1.5002,-1.0043,-1.4828;2.56,-1.6677,-.2644;-.423,.6133,1.7575;-3.3299,.7748,-.8214;3.0514,1.8094,-.2797; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM P O N C H 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 1136 GEPOL Volume 918.0112 GEPOL Surface-area 574.6300 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -891.61117893 721.87561076 -1613.48678968 -2662.13168401 1048.64489432 -0.05123161 -1780.18580523 888.57462630 2.00341733 43.999979301805 43.999979301805 87.999958603611 -65.599051434827 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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93.9698 94.2677 94.6227 95.0220 95.6651 95.7640 96.4604 97.1382 97.7471 97.8575 98.5793 99.1614 99.2724 100.1920 100.4056 101.0484 101.6226 101.8560 102.2618 102.3529 102.8101 103.3369 103.8027 104.2607 104.6013 105.3330 105.9719 107.0966 107.7760 108.5469 108.8727 109.3403 109.6542 110.0266 111.2424 111.4276 111.6908 112.0927 112.5372 112.8355 113.3051 113.5221 114.0915 114.3672 114.7849 115.4346 115.5266 116.6521 117.0303 117.4969 117.7893 118.5295 119.1788 119.2118 119.9482 120.5879 120.8620 121.6230 123.1479 124.8178 125.4839 126.9413 128.2833 128.5012 129.1227 130.3774 132.7996 133.0611 134.4804 134.9216 135.4722 135.8283 136.3379 136.3707 137.5592 138.8459 140.4706 140.7946 140.9866 141.8254 142.4963 142.9095 143.0283 143.3289 143.4977 143.8233 144.1588 145.1825 145.4100 145.9073 146.4344 146.6235 147.2209 147.7853 147.8703 148.6183 149.1501 149.6835 150.1401 150.6879 151.5292 151.9945 152.5160 152.9947 153.2176 154.0454 154.6164 155.2015 155.8462 156.4297 157.1084 159.1314 159.5377 163.1637 163.9756 166.3680 166.8983 167.2295 167.6973 169.7344 171.1215 174.4875 175.1470 175.5089 176.1632 176.4519 176.8876 177.3330 177.7003 178.0499 178.1071 178.5832 179.3712 179.8227 180.4217 181.5152 181.7270 182.2088 182.3438 183.4079 183.8943 184.2213 185.7247 186.1262 187.1471 187.8469 188.9050 189.3017 190.3049 190.7842 192.3524 192.8612 194.8103 196.4609 199.7338 200.5198 201.2561 201.9187 203.2369 205.0169 206.8618 218.2410 230.6956 236.7580 463.0673 635.2998 636.9140 641.2130 895.8863 1190.7657 1194.5788 1196.1284 1198.1167 1199.9480 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 P O O O O O N C C C H H H H H H H H 0.880707 -0.413824 -0.413790 -0.670331 -0.305731 -0.482236 -0.294329 -0.130269 -0.060938 0.406924 0.120984 0.135248 0.148553 0.117742 0.138220 0.276779 0.274247 0.272046 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 P O O O O O N C C C H H H H H H H H 14.1193 8.4138 8.4138 8.6703 8.3057 8.4822 7.2943 6.1303 6.0609 5.5931 0.8790 0.8648 0.8514 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