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 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 S O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 348.29059999999976 AuxInfo=1/0/N:24,25,11,12,26,21,22,19,20,15,13,16,17,18,8,9,14,10,23,7,6,5,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(13,14)/CRV:10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:58nSOOO1NNCCC3C3CCC3C3C3C3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s7;s8;s2s9;s7;s7;s9;s3s10;s13;s14s15;s5;s5;s17;s18;s19;s20;s3s4s6;s21;s22;s6;s8;s8;s11;s11;s11;s12;s12;s12;s13;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:-2.117,1.4514,.6713;1.6719,-1.4467,-.0572;.5861,.8441,1.2848;.2217,-.9867,2.5356;-2.3002,.8073,-.8527;-1.5273,.2154,1.7223;2.543,-2.476,-.631;3.9868,-1.951,-.4292;3.7915,-.7218,.4032;2.429,-.519,.5439;2.1698,-2.6133,-2.0926;2.2912,-3.7531,.1462;4.6908,.1712,.9554;1.9377,.5778,1.2322;4.203,1.2723,1.6548;2.8349,1.4728,1.7938;-3.3485,-.1968,-1.046;-1.0832,.5314,-1.6188;-4.7149,.1862,-.5075;-.2516,1.7704,-1.908;-5.2747,1.4892,-1.0604;1.0823,1.4406,-2.5715;-.2085,-.0566,1.8897;-6.7071,1.7293,-.6083;.9568,.7394,-3.9166;-2.4738,-.6901,2.3641;4.4626,-1.7122,-1.3835;4.6158,-2.6942,.064;1.125,-2.9038,-2.2126;2.7859,-3.381,-2.5616;2.3349,-1.6787,-2.6317;2.91,-4.5582,-.2511;1.2483,-4.0646,.072;2.5419,-3.6301,1.2012;5.7569,.023,.841;4.89,1.9818,2.0952;2.458,2.3339,2.3309;-3.0452,-1.1645,-.6262;-3.4344,-.3459,-2.1252;-1.4116,.095,-2.5639;-.4742,-.2385,-1.1308;-5.3871,-.6362,-.7708;-4.7093,.2243,.5845;-.8261,2.443,-2.5518;-.0583,2.3164,-.9828;-5.2315,1.4693,-2.1537;-4.6505,2.3286,-.7457;1.6412,2.37,-2.7045;1.6819,.8247,-1.8946;-6.7776,1.7636,.4806;-7.3709,.9346,-.9541;-7.0968,2.6732,-.9915;1.9348,.604,-4.3802;.343,1.3192,-4.6092;.505,-.2496,-3.8258;-3.4536,-.2225,2.3661;-2.1934,-.8768,3.3993;-2.5438,-1.6435,1.8395; 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 1628 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 206 Dim 1265 ENuc 2792.8273883392 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 4.755e-06 Time for diagonalization 0.554 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.271 sec Total time needed 0.833 sec 16 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 348.29059999999976 AuxInfo=1/0/N:24,25,11,12,26,21,22,19,20,15,13,16,17,18,8,9,14,10,23,7,6,5,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(13,14)/CRV:10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:58nSOOO1NNCCC3C3CCC3C3C3C3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s7;s8;s2s9;s7;s7;s9;s3s10;s13;s14s15;s5;s5;s17;s18;s19;s20;s3s4s6;s21;s22;s6;s8;s8;s11;s11;s11;s12;s12;s12;s13;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:-2.117,1.4514,.6713;1.6719,-1.4467,-.0572;.5861,.8441,1.2848;.2217,-.9867,2.5356;-2.3002,.8073,-.8527;-1.5273,.2154,1.7223;2.543,-2.476,-.631;3.9868,-1.951,-.4292;3.7915,-.7218,.4032;2.429,-.519,.5439;2.1698,-2.6133,-2.0926;2.2912,-3.7531,.1462;4.6908,.1712,.9554;1.9377,.5778,1.2322;4.203,1.2723,1.6548;2.8349,1.4728,1.7938;-3.3485,-.1968,-1.046;-1.0832,.5314,-1.6188;-4.7149,.1862,-.5075;-.2516,1.7704,-1.908;-5.2747,1.4892,-1.0604;1.0823,1.4406,-2.5715;-.2085,-.0566,1.8897;-6.7071,1.7293,-.6083;.9568,.7394,-3.9166;-2.4738,-.6901,2.3641;4.4626,-1.7122,-1.3835;4.6158,-2.6942,.064;1.125,-2.9038,-2.2126;2.7859,-3.381,-2.5616;2.3349,-1.6787,-2.6317;2.91,-4.5582,-.2511;1.2483,-4.0646,.072;2.5419,-3.6301,1.2012;5.7569,.023,.841;4.89,1.9818,2.0952;2.458,2.3339,2.3309;-3.0452,-1.1645,-.6262;-3.4344,-.3459,-2.1252;-1.4116,.0951,-2.5639;-.4742,-.2385,-1.1308;-5.3871,-.6362,-.7708;-4.7093,.2243,.5845;-.8261,2.443,-2.5518;-.0583,2.3164,-.9828;-5.2315,1.4693,-2.1537;-4.6505,2.3286,-.7457;1.6412,2.37,-2.7045;1.6819,.8247,-1.8946;-6.7776,1.7636,.4806;-7.3709,.9346,-.9541;-7.0968,2.6732,-.9915;1.9348,.604,-4.3802;.343,1.3192,-4.6092;.505,-.2496,-3.8258;-3.4536,-.2225,2.3661;-2.1934,-.8768,3.3993;-2.5438,-1.6435,1.8395; 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" 348.29059999999976 AuxInfo=1/0/N:24,25,11,12,26,21,22,19,20,15,13,16,17,18,8,9,14,10,23,7,6,5,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(13,14)/CRV:10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:58nSOOO1NNCCC3C3CCC3C3C3C3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s7;s8;s2s9;s7;s7;s9;s3s10;s13;s14s15;s5;s5;s17;s18;s19;s20;s3s4s6;s21;s22;s6;s8;s8;s11;s11;s11;s12;s12;s12;s13;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:-2.117,1.4514,.6713;1.6719,-1.4467,-.0572;.5861,.8441,1.2848;.2217,-.9867,2.5356;-2.3002,.8073,-.8527;-1.5273,.2154,1.7223;2.543,-2.476,-.631;3.9868,-1.951,-.4292;3.7915,-.7218,.4032;2.429,-.519,.5439;2.1698,-2.6133,-2.0926;2.2912,-3.7531,.1462;4.6908,.1712,.9554;1.9377,.5778,1.2322;4.203,1.2723,1.6548;2.8349,1.4728,1.7938;-3.3485,-.1968,-1.046;-1.0832,.5314,-1.6188;-4.7149,.1862,-.5075;-.2516,1.7704,-1.908;-5.2747,1.4892,-1.0604;1.0823,1.4406,-2.5715;-.2085,-.0566,1.8897;-6.7071,1.7293,-.6083;.9568,.7394,-3.9166;-2.4738,-.6901,2.3641;4.4626,-1.7122,-1.3835;4.6158,-2.6942,.064;1.125,-2.9038,-2.2126;2.7859,-3.381,-2.5616;2.3349,-1.6787,-2.6317;2.91,-4.5582,-.2511;1.2483,-4.0646,.072;2.5419,-3.6301,1.2012;5.7569,.023,.841;4.89,1.9818,2.0952;2.458,2.3339,2.3309;-3.0452,-1.1645,-.6262;-3.4344,-.3459,-2.1252;-1.4116,.095,-2.5639;-.4742,-.2385,-1.1308;-5.3871,-.6362,-.7708;-4.7093,.2243,.5845;-.8261,2.443,-2.5518;-.0583,2.3164,-.9828;-5.2315,1.4693,-2.1537;-4.6505,2.3286,-.7457;1.6412,2.37,-2.7045;1.6819,.8247,-1.8946;-6.7776,1.7636,.4806;-7.3709,.9346,-.9541;-7.0968,2.6732,-.9915;1.9348,.604,-4.3802;.343,1.3192,-4.6092;.505,-.2496,-3.8258;-3.4536,-.2225,2.3661;-2.1934,-.8768,3.3993;-2.5438,-1.6435,1.8395; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S O N C H 2.4900 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 3356 GEPOL Volume 2756.8519 GEPOL Surface-area 1561.2167 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.9s) Overall time for CPCM initialization 1.2s -1514.91154963 2792.82738834 -4307.73893797 -7625.01535123 3317.27641326 -0.03257010 -3024.01156678 1509.10001715 2.00385099 103.000005804662 103.000005804662 206.000011609324 -129.016584280000 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 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1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250 1251 1252 1253 1254 1255 1256 1257 1258 1259 1260 1261 1262 1263 1264 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 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155.1049 155.1360 155.2013 155.4302 155.6613 155.7620 155.9006 156.1324 156.1949 156.4850 156.8040 157.2281 157.3123 157.6081 157.6327 157.7184 158.0296 158.2284 158.2503 158.4994 158.5964 158.6363 158.8089 158.9739 159.2079 159.6179 159.6332 159.9199 160.1973 160.6369 160.9474 161.1776 161.3640 161.5382 162.7344 163.2696 163.4219 163.6072 163.8253 164.2702 164.4452 164.9080 165.9837 167.4186 169.2006 169.6639 170.8592 172.3388 173.0701 176.2460 177.4473 177.8078 178.5192 180.7607 182.1813 186.6348 186.8574 187.8123 188.6575 189.4913 190.0322 191.0194 192.4399 192.7816 193.7709 194.2842 195.3162 196.2198 196.7241 197.9612 203.3022 204.9891 206.9790 207.4094 208.7425 251.6832 254.9829 262.5866 551.0420 619.0920 624.7549 633.0929 633.5860 634.9517 638.5892 639.4362 639.4752 640.8392 641.7845 642.5675 643.5574 644.3260 645.0254 646.1713 646.7116 647.2727 647.9069 651.0993 657.4632 893.3841 897.4240 1198.9567 1212.5149 1217.3644 -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 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 S O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 0.017832 -0.365640 -0.309198 -0.511150 -0.126292 -0.157686 0.377534 -0.153147 -0.077610 0.324024 -0.328910 -0.319430 -0.166648 0.020041 -0.173142 -0.198802 -0.130642 -0.139361 -0.130329 -0.101553 -0.067800 -0.099797 0.493514 -0.282663 -0.304497 -0.189115 0.097162 0.100354 0.105664 0.115377 0.101932 0.103566 0.100310 0.106074 0.152281 0.159726 0.150774 0.113674 0.104874 0.109684 0.079332 0.077230 0.072761 0.077521 0.074158 0.060681 0.050072 0.079087 0.035691 0.078933 0.079563 0.089568 0.099127 0.094661 0.078793 0.112840 0.117059 0.121943 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 S O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 15.9822 8.3656 8.3092 8.5111 7.1263 7.1577 5.6225 6.1531 6.0776 5.6760 6.3289 6.3194 6.1666 5.9800 6.1731 6.1988 6.1306 6.1394 6.1303 6.1016 6.0678 6.0998 5.5065 6.2827 6.3045 6.1891 0.9028 0.8996 0.8943 0.8846 0.8981 0.8964 0.8997 0.8939 0.8477 0.8403 0.8492 0.8863 0.8951 0.8903 0.9207 0.9228 0.9272 0.9225 0.9258 0.9393 0.9499 0.9209 0.9643 0.9211 0.9204 0.9104 0.9009 0.9053 0.9212 0.8872 0.8829 0.8781 16.0000 8.0000 8.0000 8.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0178 -0.3656 -0.3092 -0.5111 -0.1263 -0.1577 0.3775 -0.1531 -0.0776 0.3240 -0.3289 -0.3194 -0.1666 0.0200 -0.1731 -0.1988 -0.1306 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4 17 5 22 5 25 6 7 6 10 6 11 7 8 7 26 7 27 8 9 8 12 9 13 10 28 10 29 10 30 11 31 11 32 11 33 12 14 12 34 13 15 14 15 14 35 15 36 16 18 16 37 16 38 17 19 17 39 17 40 18 20 18 41 18 42 19 21 19 43 19 44 20 23 20 45 20 46 21 24 21 47 21 48 23 49 23 50 23 51 24 52 24 53 24 54 25 55 25 56 25 57 -0.033829128 -1514.945378753981 -16.82510 16.99585 0.17074 -6.74827 5.78616 -0.96211 -25.23648 23.43684 -1.79963 2.04780 5.20510