Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 O O O N N N N N 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 1 1 1 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 386.2590999999997 AuxInfo=1/0/N:12,13,14,30,29,27,28,24,25,26,23,21,20,19,17,16,18,22,15,11,5,4,8,7,10,9,6,3,2,1/E:(1,2,3)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2,25.2,26.2,28.1/rA:53nOOO1NN2NN2N2N2N2CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s6;s8s9;s1;s11;s11;s11;s1s3s4;s4s5;s5;s7;s18;s2s17;s16;s6s8s18;s17;s21s23;s19;s19;s25;s26;s27s28;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s20;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;/rC:-2.6385,2.2165,.2236;3.1323,-.4712,-.3594;-2.6851,2.5314,-2.0214;-.8487,1.7324,-.9217;1.1435,.8526,-1.4819;1.1078,-4.1279,.1522;2.5225,-1.6765,-.2505;.5786,-3.4561,2.1183;.4682,-5.1126,.7619;.1604,-4.6997,1.929;-3.9894,2.6753,.5296;-4.1319,4.1571,.2159;-5.0312,1.8302,-.1896;-4.0869,2.4476,2.0313;-2.1267,2.1969,-.9983;.0398,1.4271,-1.944;2.0907,.4758,-2.3223;1.7964,-1.7926,.7925;1.5032,-.7285,1.777;3.3307,-.1308,-1.7159;-.1592,1.6808,-3.2985;1.1748,-3.0947,1.0033;1.9847,.6583,-3.6937;.8412,1.2794,-4.1698;.1839,-.3013,1.9169;2.5091,-.1183,2.5177;-.1232,.7422,2.7761;2.1948,.9138,3.3909;.8833,1.3504,3.5154;1.5863,-4.2914,-1.2056;-5.0966,4.5076,.584;-4.0941,4.3696,-.851;-3.3566,4.7404,.7149;-4.85,.7656,-.0339;-6.0143,2.0595,.2225;-5.0737,2.0235,-1.2592;-3.3296,3.0169,2.5728;-3.9717,1.3919,2.2832;-5.0645,2.7696,2.3892;-.5091,1.4744,-.0037;3.6658,-.9958,-2.2948;4.139,.6036,-1.7211;-1.047,2.1652,-3.6691;2.7699,.3308,-4.3619;.7197,1.4534,-5.2309;-.6019,-.7734,1.3403;3.5341,-.4526,2.4247;-1.1479,1.0781,2.8684;2.9793,1.3817,3.9704;.6449,2.1629,4.1888;1.1944,-3.502,-1.8399;2.6716,-4.2744,-1.2315;1.2304,-5.2518,-1.5641; 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 1723 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 216 Dim 1252 ENuc 2946.0682308098 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 6.729e-06 Time for diagonalization 0.549 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.269 sec Total time needed 0.825 sec 8 8 8 7 7 7 7 7 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 1 386.2590999999997 AuxInfo=1/0/N:12,13,14,30,29,27,28,24,25,26,23,21,20,19,17,16,18,22,15,11,5,4,8,7,10,9,6,3,2,1/E:(1,2,3)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2,25.2,26.2,28.1/rA:53nOOO1NN2NN2N2N2N2CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s6;s8s9;s1;s11;s11;s11;s1s3s4;s4s5;s5;s7;s18;s2s17;s16;s6s8s18;s17;s21s23;s19;s19;s25;s26;s27s28;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s20;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;/rC:-2.6385,2.2165,.2236;3.1323,-.4712,-.3594;-2.6851,2.5314,-2.0214;-.8487,1.7324,-.9217;1.1435,.8526,-1.4819;1.1078,-4.1279,.1522;2.5225,-1.6765,-.2505;.5786,-3.4561,2.1183;.4682,-5.1126,.7619;.1604,-4.6997,1.929;-3.9894,2.6753,.5296;-4.1319,4.1571,.2159;-5.0312,1.8302,-.1896;-4.0869,2.4476,2.0313;-2.1267,2.1969,-.9983;.0398,1.4271,-1.944;2.0907,.4758,-2.3223;1.7964,-1.7926,.7925;1.5032,-.7285,1.777;3.3307,-.1308,-1.7159;-.1592,1.6808,-3.2985;1.1748,-3.0947,1.0033;1.9847,.6583,-3.6937;.8412,1.2794,-4.1698;.1839,-.3013,1.9169;2.5091,-.1183,2.5177;-.1232,.7422,2.7761;2.1948,.9138,3.3909;.8833,1.3504,3.5154;1.5863,-4.2914,-1.2056;-5.0966,4.5076,.584;-4.0941,4.3696,-.851;-3.3566,4.7404,.7149;-4.85,.7656,-.0339;-6.0143,2.0595,.2225;-5.0737,2.0235,-1.2592;-3.3296,3.0169,2.5728;-3.9717,1.3919,2.2832;-5.0645,2.7696,2.3892;-.5091,1.4744,-.0037;3.6658,-.9958,-2.2948;4.139,.6036,-1.7211;-1.047,2.1652,-3.6691;2.7699,.3308,-4.3619;.7197,1.4534,-5.2309;-.602,-.7734,1.3403;3.5341,-.4526,2.4247;-1.1479,1.0781,2.8684;2.9793,1.3817,3.9704;.6449,2.1629,4.1888;1.1944,-3.502,-1.8399;2.6716,-4.2744,-1.2315;1.2304,-5.2518,-1.5641; 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" 386.2590999999997 AuxInfo=1/0/N:12,13,14,30,29,27,28,24,25,26,23,21,20,19,17,16,18,22,15,11,5,4,8,7,10,9,6,3,2,1/E:(1,2,3)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2,25.2,26.2,28.1/rA:53nOOO1NN2NN2N2N2N2CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s6;s8s9;s1;s11;s11;s11;s1s3s4;s4s5;s5;s7;s18;s2s17;s16;s6s8s18;s17;s21s23;s19;s19;s25;s26;s27s28;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s20;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;/rC:-2.6385,2.2165,.2236;3.1323,-.4712,-.3594;-2.6851,2.5314,-2.0214;-.8487,1.7324,-.9217;1.1435,.8526,-1.4819;1.1078,-4.1279,.1522;2.5225,-1.6765,-.2505;.5786,-3.4561,2.1183;.4682,-5.1126,.7619;.1604,-4.6997,1.929;-3.9894,2.6753,.5296;-4.1319,4.1571,.2159;-5.0312,1.8302,-.1896;-4.0869,2.4476,2.0313;-2.1267,2.1969,-.9983;.0398,1.4271,-1.944;2.0907,.4758,-2.3223;1.7964,-1.7926,.7925;1.5032,-.7285,1.777;3.3307,-.1308,-1.7159;-.1592,1.6808,-3.2985;1.1748,-3.0947,1.0033;1.9847,.6583,-3.6937;.8412,1.2794,-4.1698;.1839,-.3013,1.9169;2.5091,-.1183,2.5177;-.1232,.7422,2.7761;2.1948,.9138,3.3909;.8833,1.3504,3.5154;1.5863,-4.2914,-1.2056;-5.0966,4.5076,.584;-4.0941,4.3696,-.851;-3.3566,4.7404,.7149;-4.85,.7656,-.0339;-6.0143,2.0595,.2225;-5.0737,2.0235,-1.2592;-3.3296,3.0169,2.5728;-3.9717,1.3919,2.2832;-5.0645,2.7696,2.3892;-.5091,1.4744,-.0037;3.6658,-.9958,-2.2948;4.139,.6036,-1.7211;-1.047,2.1652,-3.6691;2.7699,.3308,-4.3619;.7197,1.4534,-5.2309;-.6019,-.7734,1.3403;3.5341,-.4526,2.4247;-1.1479,1.0781,2.8684;2.9793,1.3817,3.9704;.6449,2.1629,4.1888;1.1944,-3.502,-1.8399;2.6716,-4.2744,-1.2315;1.2304,-5.2518,-1.5641; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 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 3104 GEPOL Volume 2784.2836 GEPOL Surface-area 1569.3916 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.8s) Overall time for CPCM initialization 1.0s -1384.99359271 2946.06823081 -4331.06182352 -7742.27297326 3411.21114974 -0.04992455 -2764.21453516 1379.22094245 2.00418544 108.000106696388 108.000106696388 216.000213392776 -132.285563795131 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 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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28.4250 28.5739 28.7521 28.7727 28.8221 29.1073 29.2032 29.3151 29.3357 29.3446 29.5234 29.6319 29.8242 30.0972 30.2032 30.2911 30.3599 30.5979 30.6596 30.7019 30.8382 30.9836 31.2051 31.2982 31.3214 31.4618 31.6108 31.7217 31.9772 32.0894 32.2197 32.3030 32.3815 32.4062 32.6084 32.7888 32.8480 33.0492 33.1627 33.3678 33.6507 33.7048 33.8017 33.8866 33.9911 34.1522 34.2082 34.4721 34.5699 34.6019 34.7347 34.7604 34.9759 35.0666 35.2267 35.2962 35.4176 35.8402 35.9149 36.0114 36.1546 36.3209 36.4233 36.6235 36.7450 36.8779 36.9580 37.1345 37.3690 37.6127 37.7374 37.8182 38.0218 38.0644 38.2001 38.3536 38.3848 38.5984 38.6376 38.8901 38.9145 39.0022 39.1176 39.2203 39.3419 39.4241 39.6522 39.7045 39.7351 39.9523 40.0910 40.1920 40.3150 40.5351 40.5816 40.7088 40.7312 41.0106 41.0343 41.1076 41.2123 41.4871 41.7485 41.8761 41.9130 42.0555 42.1566 42.2666 42.3828 42.4865 42.5472 42.6745 42.8970 42.9643 43.0590 43.1105 43.2747 43.3317 43.3745 43.4237 43.6206 43.7380 43.8928 43.9668 44.1510 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103.0197 103.0684 103.2489 103.3542 103.4992 103.5303 103.8122 103.8965 104.0289 104.1781 104.3422 104.6044 104.7101 104.8556 105.0760 105.1092 105.2749 105.4439 105.5124 105.6255 105.7020 105.9005 105.9504 106.0051 106.0896 106.2782 106.3982 106.5321 106.6464 106.7636 107.0669 107.1572 107.3742 107.4702 107.7631 107.7919 107.9052 107.9791 108.0229 108.2579 108.3505 108.4279 108.6785 108.8165 108.8937 109.0259 109.1835 109.2340 109.4070 109.6324 109.7421 109.8031 110.1658 110.3231 110.4689 110.6092 110.7949 110.8355 111.0565 111.2438 111.3347 111.4988 111.6218 111.7186 111.9807 112.0413 112.3489 112.6181 112.7093 112.9158 113.0716 113.2356 113.4115 113.4384 113.5249 113.6321 113.7021 113.9534 114.3344 114.4435 114.5811 114.6147 114.7211 115.0077 115.0305 115.1145 115.2164 115.3219 115.4447 115.6515 115.7936 115.9919 116.0805 116.1381 116.2098 116.2331 116.2858 116.5046 116.7239 116.8498 116.9968 117.0454 117.1748 117.3065 117.6605 117.8161 117.9025 118.0179 118.1259 118.1922 118.3208 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