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:-1.385,-2.5642,.7086;2.4425,2.2271,-.4647;2.2855,.711,1.1719;.7386,-3.6714,1.7934;-1.8461,3.2419,-.5393;4.6076,-.6868,-.4373;3.3278,-1.3316,-.8345;3.4412,.1893,-.8666;5.0667,-.7217,.9981;5.7469,-.7464,-1.4253;2.4546,-2.0323,.1282;2.6728,1.0291,.0699;1.1381,-2.1669,-.0437;.3038,-1.5874,-1.1385;.329,-2.9157,.94;-1.0709,-1.2848,-.5475;1.7084,3.1992,.3004;.2351,3.0144,.1987;-.6489,2.2776,1.0547;-.5554,3.5721,-.7484;-1.9005,2.4538,.5665;-3.2405,1.9852,1.0094;-3.799,.8374,.1983;-4.0369,.9626,-1.1698;-4.0909,-.3743,.8163;-4.5404,-.1037,-1.9008;-4.6026,-1.4417,.0881;-4.8241,-1.3114,-1.2748;3.2932,-1.7551,-1.8349;3.5372,.618,-1.8567;4.2595,-.7118,1.7257;5.6504,-1.6279,1.1698;5.7145,.1305,1.2091;6.3284,-1.6584,-1.2793;5.3912,-.7392,-2.4562;6.4202,.1024,-1.2962;2.9177,-2.4849,.9995;.2052,-2.3114,-1.9521;.7396,-.6815,-1.5608;-1.8635,-1.3185,-1.2911;-1.0872,-.3103,-.0624;2.0395,3.1956,1.3391;1.9955,4.1539,-.1371;-.3862,1.7069,1.9313;-.3444,4.2155,-1.5886;-3.1568,1.6808,2.053;-3.9407,2.8257,.9879;-3.8343,1.8988,-1.6747;-3.9143,-.4873,1.8792;-4.7159,.0112,-2.9628;-4.8235,-2.3758,.5882;-5.2172,-2.1421,-1.8462; 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 2827.5494385220 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 6.958e-06 Time for diagonalization 0.889 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.724 sec Total time needed 1.627 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:-1.385,-2.5642,.7086;2.4425,2.2271,-.4647;2.2855,.711,1.1719;.7386,-3.6714,1.7934;-1.8461,3.2419,-.5393;4.6076,-.6868,-.4373;3.3278,-1.3316,-.8345;3.4412,.1893,-.8666;5.0667,-.7217,.9981;5.7469,-.7464,-1.4253;2.4546,-2.0323,.1282;2.6728,1.0291,.0699;1.1381,-2.1669,-.0437;.3038,-1.5874,-1.1385;.329,-2.9157,.94;-1.0709,-1.2848,-.5475;1.7084,3.1992,.3004;.2351,3.0144,.1987;-.6489,2.2776,1.0547;-.5554,3.5721,-.7484;-1.9005,2.4538,.5665;-3.2405,1.9852,1.0094;-3.799,.8374,.1983;-4.0369,.9626,-1.1698;-4.0909,-.3743,.8163;-4.5404,-.1037,-1.9008;-4.6026,-1.4417,.0881;-4.8241,-1.3114,-1.2748;3.2932,-1.7551,-1.8349;3.5372,.618,-1.8567;4.2595,-.7118,1.7257;5.6504,-1.6279,1.1698;5.7145,.1305,1.2091;6.3284,-1.6584,-1.2793;5.3912,-.7392,-2.4562;6.4202,.1024,-1.2962;2.9177,-2.4849,.9995;.2052,-2.3114,-1.9521;.7396,-.6815,-1.5608;-1.8635,-1.3185,-1.2911;-1.0872,-.3103,-.0624;2.0395,3.1956,1.3391;1.9955,4.1539,-.1372;-.3862,1.7069,1.9313;-.3444,4.2155,-1.5886;-3.1568,1.6808,2.053;-3.9407,2.8257,.9879;-3.8343,1.8988,-1.6747;-3.9143,-.4873,1.8792;-4.7159,.0112,-2.9628;-4.8235,-2.3758,.5882;-5.2172,-2.1421,-1.8462; 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:-1.385,-2.5642,.7086;2.4425,2.2271,-.4647;2.2855,.711,1.1719;.7386,-3.6714,1.7934;-1.8461,3.2419,-.5393;4.6076,-.6868,-.4373;3.3278,-1.3316,-.8345;3.4412,.1893,-.8666;5.0667,-.7217,.9981;5.7469,-.7464,-1.4253;2.4546,-2.0323,.1282;2.6728,1.0291,.0699;1.1381,-2.1669,-.0437;.3038,-1.5874,-1.1385;.329,-2.9157,.94;-1.0709,-1.2848,-.5475;1.7084,3.1992,.3004;.2351,3.0144,.1987;-.6489,2.2776,1.0547;-.5554,3.5721,-.7484;-1.9005,2.4538,.5665;-3.2405,1.9852,1.0094;-3.799,.8374,.1983;-4.0369,.9626,-1.1698;-4.0909,-.3743,.8163;-4.5404,-.1037,-1.9008;-4.6026,-1.4417,.0881;-4.8241,-1.3114,-1.2748;3.2932,-1.7551,-1.8349;3.5372,.618,-1.8567;4.2595,-.7118,1.7257;5.6504,-1.6279,1.1698;5.7145,.1305,1.2091;6.3284,-1.6584,-1.2793;5.3912,-.7392,-2.4562;6.4202,.1024,-1.2962;2.9177,-2.4849,.9995;.2052,-2.3114,-1.9521;.7396,-.6815,-1.5608;-1.8635,-1.3185,-1.2911;-1.0872,-.3103,-.0624;2.0395,3.1956,1.3391;1.9955,4.1539,-.1371;-.3862,1.7069,1.9313;-.3444,4.2155,-1.5886;-3.1568,1.6808,2.053;-3.9407,2.8257,.9879;-3.8343,1.8988,-1.6747;-3.9143,-.4873,1.8792;-4.7159,.0112,-2.9628;-4.8235,-2.3758,.5882;-5.2172,-2.1421,-1.8462; 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 3050 GEPOL Volume 2748.5424 GEPOL Surface-area 1507.4249 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.4s -1590.09489910 2827.54943852 -4417.64433762 -7795.73737540 3378.09303778 -0.04231581 -3174.30958354 1584.21468444 2.00371175 104.999949584690 104.999949584690 209.999899169380 -135.011521402087 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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36.7590 36.9149 37.0164 37.1197 37.2047 37.3895 37.4971 37.7027 37.7737 37.8103 37.9777 38.0992 38.2098 38.2576 38.4618 38.5857 38.6606 38.8808 39.0081 39.0639 39.2367 39.4458 39.5220 39.7217 39.8949 40.0194 40.0606 40.1990 40.2702 40.4234 40.7069 40.8015 40.9367 40.9743 41.0429 41.1387 41.3555 41.4543 41.6159 41.6387 41.8258 41.8797 42.1394 42.2988 42.3836 42.5013 42.5803 42.7578 42.8622 43.0201 43.0861 43.2894 43.3826 43.5274 43.6938 43.8821 43.9302 43.9417 44.1169 44.2022 44.3329 44.4076 44.4817 44.5716 44.7552 44.7730 44.8360 45.0301 45.1133 45.2300 45.4544 45.5069 45.6437 45.6906 45.8575 46.0000 46.0910 46.2382 46.2709 46.6148 46.7472 46.8242 46.9827 47.1544 47.3053 47.4120 47.6098 47.6839 47.7819 47.9672 48.1406 48.2368 48.4833 48.6276 48.7156 48.7934 49.0227 49.0667 49.2101 49.5108 49.6406 49.7127 49.9618 50.0709 50.3646 50.4704 50.6688 50.8138 50.9856 51.2205 51.4991 51.7265 51.7801 51.9609 52.1505 52.2761 52.4180 52.6175 52.8444 53.0277 53.3232 53.4294 53.5840 53.7969 54.0138 54.1804 54.3492 54.5426 54.6191 55.0711 55.1702 55.2699 55.4066 55.4996 55.7266 55.7859 56.0054 56.3688 56.6140 56.6763 56.8952 57.1493 57.5702 57.5863 57.6895 57.7874 58.0095 58.2117 58.4518 58.6253 58.7534 58.9447 59.1542 59.2454 59.5254 59.7353 59.8882 60.1620 60.4089 60.6876 60.9299 61.0889 61.1780 61.4592 61.7031 61.7824 62.0203 62.1162 62.3519 62.8738 63.0273 63.4387 63.7622 63.8844 63.9399 64.0155 64.1660 64.5775 64.6249 64.8244 64.9831 65.3175 65.4617 65.6837 65.9605 66.2922 66.4637 66.7793 67.1735 67.2892 67.4652 67.5811 67.7234 67.9678 68.2421 68.6869 69.0632 69.2779 69.5346 69.8031 70.0668 70.2381 70.7233 70.8824 71.0199 71.1958 71.5665 71.5720 71.7015 72.1175 72.3946 72.5015 72.6487 72.9346 73.1080 73.2408 73.4766 73.5115 73.7452 73.9852 74.2288 74.3201 74.4406 74.8050 74.8810 75.0353 75.3445 75.4735 75.6374 75.6791 75.7313 75.9509 76.2954 76.4001 76.5408 76.7537 76.9461 77.0696 77.2076 77.4225 77.6350 77.7202 77.7769 77.9382 78.0410 78.2711 78.4736 78.7673 78.8732 78.9166 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