Orca 5.0.2 RELEASE 1 2 3 4 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 S O O O O C C C 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 1 2 2 2 2 3 3 3 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 4 372.3086999999997 AuxInfo=1/0/N:9,10,28,26,27,24,25,14,16,22,19,11,20,17,23,18,13,21,7,8,12,15,6,3,4,5,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,22.3,24.1,25.1/rA:52nSOO1O1OCCCCCC3C3C3CC3CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s2s3s8;s11;s13;s1s4s13;s1s14;s2;s17;s18;s5s18;s5s19;s21;s22;s23;s23;s24;s25;s26s27;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s16;s16;s17;s17;s19;s20;s22;s22;s24;s25;s26;s27;s28;/rC:-1.5286,-3.4503,.6857;2.7676,1.8817,.4758;2.3719,2.6869,-1.5696;-.8464,-1.1084,1.6591;-1.3134,2.0403,1.906;3.8479,-.6553,-.6614;2.4298,-.7973,-1.1695;3.2178,.4976,-1.3867;4.1343,-.6742,.8215;4.9028,-1.3904,-1.4559;1.2962,-.8748,-.2458;2.7459,1.7919,-.8433;.4139,-1.8828,-.244;.4321,-3.0975,-1.121;-.6318,-1.9327,.7973;-.9079,-3.8174,-.9816;2.1208,3.0019,1.115;.6544,2.7755,1.1877;-.3395,3.0512,.1923;-.0009,2.1597,2.2;-1.512,2.5837,.6776;-2.8783,2.5035,.1045;-3.2266,1.0908,-.2994;-4.0374,.2961,.5044;-2.7103,.5521,-1.4749;-4.3422,-1.0065,.1318;-3.0153,-.7482,-1.8513;-3.836,-1.5303,-1.049;2.3245,-1.3942,-2.0686;3.5386,.6185,-2.4153;3.3172,-.3278,1.4466;4.3555,-1.7002,1.1204;5.0145,-.0721,1.051;4.9681,-2.4314,-1.1357;4.6913,-1.3811,-2.5254;5.8823,-.933,-1.3047;1.1744,-.0959,.4987;1.2403,-3.763,-.8085;.6107,-2.8475,-2.1674;-.811,-4.894,-1.0985;-1.6382,-3.4562,-1.7046;2.5573,3.035,2.1111;2.3707,3.9314,.6042;-.1988,3.536,-.7601;.3242,1.7766,3.1549;-3.6139,2.8804,.8194;-2.9134,3.161,-.7653;-4.4411,.7013,1.4248;-2.0701,1.159,-2.1051;-4.9751,-1.6133,.7665;-2.6143,-1.1508,-2.7729;-4.0741,-2.5448,-1.3404; 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 1638 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 210 Dim 1215 ENuc 2894.9832395849 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 6.601e-06 Time for diagonalization 0.969 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.906 sec Total time needed 1.897 sec 16 8 8 8 8 6 6 6 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 1 372.3086999999997 AuxInfo=1/0/N:9,10,28,26,27,24,25,14,16,22,19,11,20,17,23,18,13,21,7,8,12,15,6,3,4,5,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,22.3,24.1,25.1/rA:52nSOO1O1OCCCCCC3C3C3CC3CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s2s3s8;s11;s13;s1s4s13;s1s14;s2;s17;s18;s5s18;s5s19;s21;s22;s23;s23;s24;s25;s26s27;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s16;s16;s17;s17;s19;s20;s22;s22;s24;s25;s26;s27;s28;/rC:-1.5286,-3.4503,.6857;2.7676,1.8817,.4758;2.3719,2.6869,-1.5696;-.8464,-1.1084,1.6591;-1.3134,2.0403,1.906;3.8479,-.6553,-.6614;2.4298,-.7973,-1.1695;3.2178,.4976,-1.3867;4.1343,-.6742,.8215;4.9028,-1.3904,-1.4559;1.2962,-.8748,-.2458;2.7459,1.7919,-.8433;.4139,-1.8828,-.244;.4321,-3.0975,-1.121;-.6318,-1.9327,.7973;-.9079,-3.8174,-.9816;2.1208,3.0019,1.115;.6544,2.7755,1.1877;-.3395,3.0512,.1923;-.0009,2.1597,2.2;-1.512,2.5837,.6776;-2.8783,2.5035,.1045;-3.2266,1.0908,-.2994;-4.0374,.2961,.5044;-2.7103,.5521,-1.4749;-4.3422,-1.0065,.1318;-3.0153,-.7482,-1.8513;-3.836,-1.5303,-1.049;2.3245,-1.3942,-2.0686;3.5386,.6185,-2.4153;3.3172,-.3278,1.4466;4.3555,-1.7002,1.1204;5.0145,-.0721,1.051;4.9681,-2.4314,-1.1357;4.6913,-1.3811,-2.5254;5.8823,-.933,-1.3047;1.1744,-.0959,.4987;1.2403,-3.763,-.8085;.6107,-2.8475,-2.1674;-.811,-4.894,-1.0985;-1.6382,-3.4562,-1.7046;2.5573,3.035,2.1111;2.3707,3.9314,.6042;-.1988,3.536,-.7601;.3242,1.7766,3.1549;-3.6139,2.8804,.8194;-2.9134,3.161,-.7653;-4.4411,.7013,1.4248;-2.0701,1.159,-2.1051;-4.9751,-1.6133,.7665;-2.6143,-1.1508,-2.7729;-4.0741,-2.5448,-1.3404; 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" 372.3086999999997 AuxInfo=1/0/N:9,10,28,26,27,24,25,14,16,22,19,11,20,17,23,18,13,21,7,8,12,15,6,3,4,5,2,1/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,22.3,24.1,25.1/rA:52nSOO1O1OCCCCCC3C3C3CC3CCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s6;s6;s7;s2s3s8;s11;s13;s1s4s13;s1s14;s2;s17;s18;s5s18;s5s19;s21;s22;s23;s23;s24;s25;s26s27;s7;s8;s9;s9;s9;s10;s10;s10;s11;s14;s14;s16;s16;s17;s17;s19;s20;s22;s22;s24;s25;s26;s27;s28;/rC:-1.5286,-3.4503,.6857;2.7676,1.8817,.4758;2.3719,2.6869,-1.5696;-.8464,-1.1084,1.6591;-1.3134,2.0403,1.906;3.8479,-.6553,-.6614;2.4298,-.7973,-1.1695;3.2178,.4976,-1.3867;4.1343,-.6742,.8215;4.9028,-1.3904,-1.4559;1.2962,-.8748,-.2458;2.7459,1.7919,-.8433;.4139,-1.8828,-.244;.4321,-3.0975,-1.121;-.6318,-1.9327,.7973;-.9079,-3.8174,-.9816;2.1208,3.0019,1.115;.6544,2.7755,1.1877;-.3395,3.0512,.1923;-.0009,2.1597,2.2;-1.512,2.5837,.6776;-2.8783,2.5035,.1045;-3.2266,1.0908,-.2994;-4.0374,.2961,.5044;-2.7103,.5521,-1.4749;-4.3422,-1.0065,.1318;-3.0153,-.7482,-1.8513;-3.836,-1.5303,-1.049;2.3245,-1.3942,-2.0686;3.5386,.6185,-2.4153;3.3172,-.3278,1.4466;4.3555,-1.7002,1.1204;5.0145,-.0721,1.051;4.9681,-2.4314,-1.1357;4.6913,-1.3811,-2.5254;5.8823,-.933,-1.3047;1.1744,-.0959,.4987;1.2403,-3.763,-.8085;.6107,-2.8475,-2.1674;-.811,-4.894,-1.0985;-1.6382,-3.4562,-1.7046;2.5573,3.035,2.1111;2.3707,3.9314,.6042;-.1988,3.536,-.7601;.3242,1.7766,3.1549;-3.6139,2.8804,.8194;-2.9134,3.161,-.7653;-4.4411,.7013,1.4248;-2.0701,1.159,-2.1051;-4.9751,-1.6133,.7665;-2.6143,-1.1508,-2.7729;-4.0741,-2.5448,-1.3404; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S O C H 2.4900 1.5200 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 3051 GEPOL Volume 2741.4846 GEPOL Surface-area 1519.8494 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.1s) Overall time for CPCM initialization 1.2s -1590.09331736 2894.98323958 -4485.07655694 -7932.22992582 3447.15336888 -0.05019417 -3174.31653717 1584.22321981 2.00370535 104.999923169381 104.999923169381 209.999846338762 -135.012691520217 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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7.2788 7.4808 7.5357 7.5797 7.7096 8.0880 8.1679 8.2804 8.4247 8.4662 8.6214 8.6528 8.7179 8.8652 8.9677 9.0838 9.0940 9.1093 9.3767 9.4091 9.5205 9.6575 9.7930 9.9197 10.0405 10.1115 10.1252 10.3497 10.3956 10.5531 10.6792 10.7582 10.7724 10.9098 11.0294 11.1554 11.2418 11.3650 11.4302 11.5705 11.6451 11.6959 11.8528 11.9304 12.0624 12.1989 12.3189 12.3763 12.4278 12.5107 12.6980 12.7359 12.8295 12.8457 12.9342 13.0159 13.0939 13.2931 13.4094 13.4640 13.5272 13.5965 13.6437 13.7583 13.8738 13.9466 14.0116 14.1009 14.1525 14.2937 14.3214 14.3547 14.4309 14.5870 14.6475 14.7269 14.8178 14.8381 14.9545 14.9727 15.0305 15.2081 15.3191 15.4933 15.5056 15.6566 15.6962 15.8653 15.9296 16.0216 16.1434 16.2182 16.3068 16.4230 16.5130 16.5879 16.6790 16.7663 16.9704 17.0101 17.1331 17.1980 17.3101 17.4725 17.5386 17.5852 17.7958 17.8198 17.9215 17.9272 18.2123 18.3408 18.3974 18.5317 18.6988 18.8656 18.9315 18.9902 19.1206 19.3867 19.5429 19.6494 19.7755 19.8328 19.9778 19.9959 20.0222 20.1746 20.4528 20.6685 20.6962 20.8623 21.0627 21.0991 21.1704 21.3180 21.4473 21.5126 21.7325 21.8132 21.9773 22.2062 22.3119 22.4958 22.5915 22.7242 22.7850 23.1777 23.3149 23.4036 23.5924 23.7372 23.8508 23.9389 24.0640 24.1200 24.2694 24.3865 24.4870 24.7286 24.8674 24.9383 25.0811 25.1858 25.2781 25.4286 25.5553 25.7476 25.8747 26.1186 26.2497 26.3230 26.3915 26.5828 26.6487 26.7222 26.9696 27.0854 27.1429 27.3318 27.3876 27.5580 27.7508 27.8476 27.9721 28.0745 28.2836 28.3003 28.4962 28.6877 28.8813 28.9314 29.1913 29.2659 29.3082 29.4462 29.5025 29.6230 29.6990 29.7931 29.9810 30.0901 30.2857 30.5072 30.5167 30.6404 30.7986 30.8406 30.9516 31.1762 31.2927 31.4978 31.5138 31.6515 31.7611 31.8297 32.0061 32.1266 32.1962 32.3718 32.5023 32.5331 32.7661 32.8264 32.8883 32.9885 33.1948 33.2490 33.3980 33.5259 33.6101 33.7447 34.0041 34.0576 34.1360 34.3163 34.3592 34.5044 34.6214 34.8029 34.8197 34.9813 35.1013 35.1546 35.3599 35.6414 35.8482 35.9738 36.0207 36.1186 36.1696 36.4524 36.6004 36.6844 36.8548 36.9452 37.1090 37.1360 37.3345 37.4230 37.6535 37.7327 37.9404 38.0777 38.2273 38.3319 38.4660 38.5354 38.6361 38.6962 38.8209 38.8854 39.0008 39.3605 39.4245 39.6456 39.6886 39.8806 39.9247 40.1776 40.3200 40.3949 40.4532 40.6818 40.7564 40.8421 41.0100 41.1395 41.1693 41.3134 41.4127 41.5804 41.6469 41.7403 41.8307 42.0178 42.1433 42.4173 42.5101 42.7483 42.7827 42.8529 43.0211 43.1504 43.1965 43.4001 43.5279 43.6035 43.6689 43.8644 44.0908 44.1500 44.2913 44.3881 44.6999 44.8328 44.8490 44.8854 44.9887 45.1629 45.2322 45.3199 45.4531 45.5344 45.6385 45.7632 45.8865 46.1257 46.1448 46.2011 46.3106 46.5460 46.6322 46.7604 46.8604 47.0017 47.2429 47.3724 47.5089 47.6618 47.8359 47.9947 48.0921 48.1847 48.3072 48.4919 48.5661 48.8913 48.9092 49.0009 49.1644 49.3791 49.4555 49.5715 49.6866 49.9078 50.1122 50.1632 50.3067 50.4912 50.7852 50.8863 51.0505 51.2232 51.4456 51.7218 51.7767 51.9129 52.3909 52.6171 52.8056 52.9003 53.0559 53.2382 53.3507 53.6771 53.7561 53.8981 54.0191 54.1768 54.3713 54.5785 55.0955 55.3632 55.5629 55.7210 55.8512 56.1224 56.2485 56.3699 56.6434 56.8091 56.9301 57.2329 57.3523 57.4176 57.5400 57.9033 57.9514 58.3284 58.4012 58.6536 58.8435 59.0287 59.2331 59.3529 59.4832 59.8529 59.9756 60.2011 60.3696 60.6201 60.8459 60.9817 61.2265 61.5138 61.6747 61.9767 62.1952 62.2543 62.4111 62.4935 62.8850 63.2023 63.3409 63.4752 63.8538 64.1647 64.3919 64.4633 64.5529 65.0753 65.2482 65.2956 65.6164 65.6421 65.7213 66.0107 66.3117 66.7277 67.1404 67.2221 67.3757 67.5540 67.8226 68.0274 68.1544 68.6261 68.7698 69.2189 69.3681 69.6066 69.7905 70.0272 70.2203 70.5374 70.8863 70.9863 71.1677 71.4162 71.4541 71.9092 72.0813 72.1141 72.3270 72.5629 72.6002 72.7820 72.9544 73.2968 73.4116 73.6043 73.8614 74.3122 74.3494 74.5876 74.8096 75.0136 75.1275 75.1797 75.4786 75.6685 75.7931 75.8831 76.2147 76.5061 76.5429 76.7247 76.9505 77.1432 77.3290 77.4714 77.5969 77.6610 77.7888 77.9184 77.9950 78.0521 78.2113 78.2830 78.7082 78.7211 78.8769 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