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:-2.0246,2.0513,.9904;1.4267,-.7725,-.3726;-.1386,.1206,1.8324;1.7166,1.3817,1.7507;-2.3092,1.4562,-.5254;-.32,2.2663,1.2227;2.3874,-1.4585,-1.2398;2.6164,-2.8385,-.5762;1.9953,-2.6678,.7756;1.3285,-1.4554,.7778;3.6546,-.6234,-1.2484;1.7623,-1.5565,-2.6143;1.9485,-3.4887,1.8874;.6086,-1.0347,1.8823;1.226,-3.0712,3.0029;.5628,-1.849,3.0024;-2.2041,.0192,-.7792;-2.0047,2.2979,-1.6782;-3.031,-.8362,.1663;-.5999,2.1274,-2.2546;-3.088,-2.2991,-.268;-.25,3.2218,-3.2582;.5189,1.2749,1.6036;-1.7497,-3.0242,-.2242;-1.1646,3.2595,-4.4746;.2145,3.5955,.9618;3.6787,-3.0827,-.5261;2.1276,-3.6404,-1.1355;3.4616,.3833,-1.6217;4.4002,-1.0843,-1.8969;4.0861,-.5444,-.2488;.8297,-2.1223,-2.5837;2.4427,-2.0681,-3.2953;1.5552,-.5684,-3.0292;2.4574,-4.4441,1.8908;1.178,-3.6992,3.882;-.0033,-1.5304,3.8684;-1.1611,-.3064,-.7926;-2.5809,-.1313,-1.7956;-2.1638,3.3374,-1.3823;-2.7466,2.0745,-2.4502;-2.6387,-.7751,1.1836;-4.0476,-.4358,.2008;.1374,2.1333,-1.448;-.5132,1.1499,-2.7393;-3.504,-2.361,-1.2782;-3.7948,-2.8222,.3806;-.2725,4.1927,-2.7532;.781,3.077,-3.5894;-1.0228,-2.5933,-.9149;-1.867,-4.0738,-.4969;-1.3151,-2.993,.7772;-2.1953,3.4968,-4.2074;-1.1721,2.2978,-4.9915;-.8365,4.0145,-5.1899;1.3004,3.5837,.964;-.1218,4.3036,1.7185;-.1148,3.9519,-.0124; 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 2859.8675161529 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 4.726e-06 Time for diagonalization 0.553 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.275 sec Total time needed 0.835 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:-2.0246,2.0513,.9904;1.4267,-.7725,-.3726;-.1386,.1206,1.8324;1.7166,1.3817,1.7507;-2.3092,1.4562,-.5254;-.32,2.2663,1.2227;2.3874,-1.4585,-1.2398;2.6164,-2.8385,-.5762;1.9953,-2.6678,.7756;1.3285,-1.4554,.7778;3.6546,-.6234,-1.2484;1.7623,-1.5565,-2.6143;1.9485,-3.4887,1.8874;.6086,-1.0347,1.8823;1.226,-3.0712,3.0029;.5628,-1.849,3.0024;-2.2041,.0192,-.7792;-2.0047,2.2979,-1.6782;-3.031,-.8362,.1663;-.5999,2.1274,-2.2546;-3.088,-2.2991,-.268;-.25,3.2218,-3.2582;.5189,1.2749,1.6036;-1.7497,-3.0242,-.2242;-1.1646,3.2595,-4.4746;.2145,3.5955,.9618;3.6787,-3.0827,-.5261;2.1276,-3.6404,-1.1355;3.4616,.3833,-1.6217;4.4002,-1.0843,-1.8969;4.0861,-.5444,-.2488;.8297,-2.1223,-2.5837;2.4427,-2.0681,-3.2953;1.5552,-.5684,-3.0292;2.4574,-4.4441,1.8908;1.178,-3.6992,3.882;-.0033,-1.5304,3.8684;-1.1611,-.3064,-.7926;-2.5809,-.1314,-1.7956;-2.1638,3.3374,-1.3823;-2.7466,2.0745,-2.4502;-2.6387,-.7751,1.1836;-4.0476,-.4358,.2008;.1374,2.1333,-1.448;-.5132,1.1499,-2.7393;-3.504,-2.361,-1.2782;-3.7948,-2.8222,.3806;-.2725,4.1927,-2.7532;.781,3.077,-3.5894;-1.0228,-2.5933,-.9149;-1.867,-4.0738,-.4969;-1.3151,-2.993,.7772;-2.1953,3.4968,-4.2074;-1.1721,2.2978,-4.9915;-.8365,4.0145,-5.1899;1.3004,3.5837,.964;-.1218,4.3036,1.7185;-.1148,3.9519,-.0124; 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:-2.0246,2.0513,.9904;1.4267,-.7725,-.3726;-.1386,.1206,1.8324;1.7166,1.3817,1.7507;-2.3092,1.4562,-.5254;-.32,2.2663,1.2227;2.3874,-1.4585,-1.2398;2.6164,-2.8385,-.5762;1.9953,-2.6678,.7756;1.3285,-1.4554,.7778;3.6546,-.6234,-1.2484;1.7623,-1.5565,-2.6143;1.9485,-3.4887,1.8874;.6086,-1.0347,1.8823;1.226,-3.0712,3.0029;.5628,-1.849,3.0024;-2.2041,.0192,-.7792;-2.0047,2.2979,-1.6782;-3.031,-.8362,.1663;-.5999,2.1274,-2.2546;-3.088,-2.2991,-.268;-.25,3.2218,-3.2582;.5189,1.2749,1.6036;-1.7497,-3.0242,-.2242;-1.1646,3.2595,-4.4746;.2145,3.5955,.9618;3.6787,-3.0827,-.5261;2.1276,-3.6404,-1.1355;3.4616,.3833,-1.6217;4.4002,-1.0843,-1.8969;4.0861,-.5444,-.2488;.8297,-2.1223,-2.5837;2.4427,-2.0681,-3.2953;1.5552,-.5684,-3.0292;2.4574,-4.4441,1.8908;1.178,-3.6992,3.882;-.0033,-1.5304,3.8684;-1.1611,-.3064,-.7926;-2.5809,-.1313,-1.7956;-2.1638,3.3374,-1.3823;-2.7466,2.0745,-2.4502;-2.6387,-.7751,1.1836;-4.0476,-.4358,.2008;.1374,2.1333,-1.448;-.5132,1.1499,-2.7393;-3.504,-2.361,-1.2782;-3.7948,-2.8222,.3806;-.2725,4.1927,-2.7532;.781,3.077,-3.5894;-1.0228,-2.5933,-.9149;-1.867,-4.0738,-.4969;-1.3151,-2.993,.7772;-2.1953,3.4968,-4.2074;-1.1721,2.2978,-4.9915;-.8365,4.0145,-5.1899;1.3004,3.5837,.964;-.1218,4.3036,1.7185;-.1148,3.9519,-.0124; 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 3368 GEPOL Volume 2772.0002 GEPOL Surface-area 1567.8023 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.9s) Overall time for CPCM initialization 1.1s -1514.90911855 2859.86751615 -4374.77663471 -7758.95298550 3384.17635079 -0.03200269 -3024.01303992 1509.10392137 2.00384678 103.000122546607 103.000122546607 206.000245093214 -129.020989967017 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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154.8364 155.0404 155.1976 155.4514 155.5866 155.7245 155.8896 156.2005 156.4486 156.5440 156.7527 157.4203 157.4817 157.5900 157.8780 157.9649 158.0565 158.2766 158.3424 158.5932 158.6763 158.7160 158.8436 158.9893 159.0457 159.4656 159.7762 159.8883 160.3080 160.4442 160.5580 160.8100 160.9775 161.2017 161.6337 162.2433 162.8588 163.2042 163.6598 163.9688 164.2540 164.4998 165.0236 165.9961 167.5093 169.0861 169.6649 170.9917 172.5613 172.9900 176.5637 177.4474 177.6963 178.7543 181.4389 182.2522 186.8253 187.1063 188.1031 188.8796 189.6464 189.6998 190.8968 192.7112 192.9048 193.7278 194.4497 195.5366 196.1036 196.8506 198.7281 203.9513 205.3031 206.7946 207.5924 209.0347 250.5108 255.5828 262.5277 551.1235 620.0333 624.9102 633.2213 633.7217 635.0155 639.3458 639.4879 640.0976 641.2178 641.7976 642.3951 643.5526 644.4384 645.3909 647.0095 647.7620 647.9004 648.7632 651.1358 657.4132 893.5492 897.8195 1199.2479 1213.2796 1217.7114 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 0.014482 -0.365474 -0.312377 -0.511295 -0.143887 -0.151861 0.362109 -0.137760 -0.122242 0.351790 -0.327565 -0.322653 -0.155288 0.030955 -0.167488 -0.205536 -0.083871 -0.096042 -0.113941 -0.123775 -0.102061 -0.105690 0.467672 -0.262405 -0.275306 -0.182386 0.103067 0.095106 0.100973 0.104932 0.109226 0.108252 0.117805 0.100135 0.151907 0.159191 0.148791 0.042608 0.107696 0.102316 0.098879 0.068285 0.078887 0.075961 0.076803 0.057420 0.071102 0.058407 0.070251 0.061808 0.101355 0.067608 0.080935 0.081848 0.092073 0.114221 0.128356 0.105689 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 15.9855 8.3655 8.3124 8.5113 7.1439 7.1519 5.6379 6.1378 6.1222 5.6482 6.3276 6.3227 6.1553 5.9690 6.1675 6.2055 6.0839 6.0960 6.1139 6.1238 6.1021 6.1057 5.5323 6.2624 6.2753 6.1824 0.8969 0.9049 0.8990 0.8951 0.8908 0.8917 0.8822 0.8999 0.8481 0.8408 0.8512 0.9574 0.8923 0.8977 0.9011 0.9317 0.9211 0.9240 0.9232 0.9426 0.9289 0.9416 0.9297 0.9382 0.8986 0.9324 0.9191 0.9182 0.9079 0.8858 0.8716 0.8943 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 0.0145 -0.3655 -0.3124 -0.5113 -0.1439 -0.1519 0.3621 -0.1378 -0.1222 0.3518 -0.3276 -0.3227 -0.1553 0.0310 -0.1675 -0.2055 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1.0225 1.0189 1.0159 1.0111 1.0098 1.0071 1.0078 1.0064 1.0016 1.0059 1.0035 0.9985 0.9991 1.0050 1.0173 0.9958 0.9916 -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 -0.0000 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 1.1644 0.9137 0.8030 1.0834 0.8666 1.1026 1.8479 0.9283 0.9121 1.2776 0.8881 0.9570 0.9477 0.9411 0.9723 1.0039 0.9965 1.3260 1.3876 1.2851 0.9941 0.9876 0.9778 0.9814 0.9871 0.9968 1.4266 0.9850 1.4495 1.4096 0.9914 0.9846 0.9306 0.9965 0.9800 0.8953 1.0056 0.9960 0.9355 1.0147 0.9974 0.9499 1.0052 0.9998 0.9420 1.0108 1.0057 0.9355 1.0074 1.0077 0.9891 0.9980 0.9879 0.9926 0.9922 0.9990 0.9785 0.9864 0.9807 0 4 0 5 1 6 1 9 2 13 2 22 3 22 4 16 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 -0.036694170 -1514.945812722684 -3.28358 3.24072 -0.04286 -1.48919 0.59768 -0.89151 -31.76523 29.60173 -2.16351 2.34038 5.94877