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 C 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 H 1 1 1 2 3 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 4 350.26169999999973 AuxInfo=1/0/N:13,14,8,9,28,26,27,21,19,24,25,22,10,18,17,12,16,23,20,6,15,7,11,5,4,2,3,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,23.3,25.1,26.1/rA:53nOO1ON1CCCCCC3C3C3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s12;s12;s1;s15;s4s15;s16;s16;s3s18;s19;s20s21;s3;s23;s23;s24;s25;s26s27;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:-.7258,1.458,-.1805;-1.2883,1.1555,1.9525;-1.5925,-3.5607,-.4269;-3.5108,3.2408,.5387;2.1312,.6915,.6994;2.0061,2.1777,.5818;1.0058,1.4082,1.4327;1.8733,-.1524,-.5244;3.1946,.0993,1.5922;2.9272,3.1155,1.2556;-.4254,1.3167,1.1224;3.5748,4.1374,.686;3.4883,4.5094,-.7624;4.4778,5.0168,1.4972;-2.085,1.3384,-.556;-2.6666,-.0494,-.3579;-2.8846,2.3863,.0911;-1.8262,-1.1504,-.4829;-4.0247,-.2264,-.1382;-2.3534,-2.4292,-.3682;-4.5372,-1.5132,-.0351;-3.7129,-2.6179,-.1463;-.3122,-3.5179,-.9336;-.0779,-3.152,-2.2524;.7262,-3.9164,-.107;1.2197,-3.1861,-2.7417;2.0188,-3.9594,-.6136;2.2702,-3.5915,-1.9275;1.6206,2.5078,-.3763;1.1594,1.48,2.5038;1.4417,-1.1165,-.2501;1.222,.324,-1.2532;2.8226,-.3528,-1.0245;4.1524,.0655,1.0697;3.3373,.6595,2.515;2.9305,-.924,1.8649;3.0848,2.9475,2.317;4.4839,4.5086,-1.2126;2.8605,3.8462,-1.3534;3.1026,5.5254,-.8769;4.1599,6.0609,1.442;4.5022,4.727,2.547;5.5005,4.9865,1.1138;-2.0887,1.5699,-1.6248;-.769,-1.0144,-.6631;-4.6929,.62,-.0469;-5.5958,-1.6544,.1364;-4.1139,-3.6194,-.0581;-.897,-2.849,-2.8926;.525,-4.1978,.9187;1.407,-2.9024,-3.769;2.8311,-4.2749,.0277;3.2788,-3.621,-2.3172; 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 1647 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 200 Dim 1218 ENuc 2560.7931759789 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 5.153e-06 Time for diagonalization 0.618 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.458 sec Total time needed 1.090 sec 8 8 8 7 6 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 1 350.26169999999973 AuxInfo=1/0/N:13,14,8,9,28,26,27,21,19,24,25,22,10,18,17,12,16,23,20,6,15,7,11,5,4,2,3,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,23.3,25.1,26.1/rA:53nOO1ON1CCCCCC3C3C3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s12;s12;s1;s15;s4s15;s16;s16;s3s18;s19;s20s21;s3;s23;s23;s24;s25;s26s27;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:-.7258,1.458,-.1805;-1.2883,1.1555,1.9525;-1.5925,-3.5607,-.4269;-3.5108,3.2408,.5387;2.1312,.6915,.6994;2.0061,2.1777,.5818;1.0058,1.4082,1.4327;1.8733,-.1524,-.5244;3.1946,.0993,1.5922;2.9272,3.1155,1.2556;-.4254,1.3167,1.1224;3.5748,4.1374,.686;3.4883,4.5094,-.7624;4.4778,5.0168,1.4972;-2.085,1.3384,-.556;-2.6666,-.0494,-.3579;-2.8846,2.3863,.0911;-1.8262,-1.1504,-.4829;-4.0247,-.2264,-.1382;-2.3534,-2.4292,-.3682;-4.5372,-1.5132,-.0351;-3.7129,-2.6179,-.1463;-.3122,-3.5179,-.9336;-.0779,-3.152,-2.2524;.7262,-3.9164,-.107;1.2197,-3.1861,-2.7417;2.0188,-3.9594,-.6136;2.2702,-3.5915,-1.9275;1.6206,2.5078,-.3763;1.1594,1.48,2.5038;1.4417,-1.1165,-.2501;1.222,.324,-1.2532;2.8226,-.3528,-1.0245;4.1524,.0655,1.0697;3.3373,.6595,2.515;2.9305,-.924,1.8649;3.0848,2.9475,2.317;4.4839,4.5086,-1.2126;2.8605,3.8462,-1.3534;3.1026,5.5254,-.8769;4.1599,6.0609,1.442;4.5022,4.727,2.547;5.5005,4.9865,1.1138;-2.0887,1.5699,-1.6248;-.769,-1.0144,-.6631;-4.6929,.62,-.0469;-5.5958,-1.6544,.1364;-4.1139,-3.6194,-.0581;-.897,-2.849,-2.8926;.525,-4.1978,.9187;1.407,-2.9024,-3.769;2.8311,-4.2749,.0277;3.2789,-3.621,-2.3172; 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" 350.26169999999973 AuxInfo=1/0/N:13,14,8,9,28,26,27,21,19,24,25,22,10,18,17,12,16,23,20,6,15,7,11,5,4,2,3,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,23.3,25.1,26.1/rA:53nOO1ON1CCCCCC3C3C3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s12;s12;s1;s15;s4s15;s16;s16;s3s18;s19;s20s21;s3;s23;s23;s24;s25;s26s27;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:-.7258,1.458,-.1805;-1.2883,1.1555,1.9525;-1.5925,-3.5607,-.4269;-3.5108,3.2408,.5387;2.1312,.6915,.6994;2.0061,2.1777,.5818;1.0058,1.4082,1.4327;1.8733,-.1524,-.5244;3.1946,.0993,1.5922;2.9272,3.1155,1.2556;-.4254,1.3167,1.1224;3.5748,4.1374,.686;3.4883,4.5094,-.7624;4.4778,5.0168,1.4972;-2.085,1.3384,-.556;-2.6666,-.0494,-.3579;-2.8846,2.3863,.0911;-1.8262,-1.1504,-.4829;-4.0247,-.2264,-.1382;-2.3534,-2.4292,-.3682;-4.5372,-1.5132,-.0351;-3.7129,-2.6179,-.1463;-.3122,-3.5179,-.9336;-.0779,-3.152,-2.2524;.7262,-3.9164,-.107;1.2197,-3.1861,-2.7417;2.0188,-3.9594,-.6136;2.2702,-3.5915,-1.9275;1.6206,2.5078,-.3763;1.1594,1.48,2.5038;1.4417,-1.1165,-.2501;1.222,.324,-1.2532;2.8226,-.3528,-1.0245;4.1524,.0655,1.0697;3.3373,.6595,2.515;2.9305,-.924,1.8649;3.0848,2.9475,2.317;4.4839,4.5086,-1.2126;2.8605,3.8462,-1.3534;3.1026,5.5254,-.8769;4.1599,6.0609,1.442;4.5022,4.727,2.547;5.5005,4.9865,1.1138;-2.0887,1.5699,-1.6248;-.769,-1.0144,-.6631;-4.6929,.62,-.0469;-5.5958,-1.6544,.1364;-4.1139,-3.6194,-.0581;-.897,-2.849,-2.8926;.525,-4.1978,.9187;1.407,-2.9024,-3.769;2.8311,-4.2749,.0277;3.2788,-3.621,-2.3172; 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 3128 GEPOL Volume 2671.0072 GEPOL Surface-area 1531.7747 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.8s) Overall time for CPCM initialization 1.0s -1210.09068391 2560.79317598 -3770.88385989 -6732.74067252 2961.85681263 -0.04176515 -2414.78165656 1204.69097265 2.00448224 99.999917377890 99.999917377890 199.999834755780 -118.589497071758 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 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20.4505 20.4545 20.5566 20.6862 20.9857 21.0175 21.1641 21.2252 21.3709 21.5307 21.7655 21.8128 21.8605 21.9512 22.0126 22.1096 22.3133 22.4377 22.6693 22.7926 22.8752 22.9876 23.0831 23.2842 23.4922 23.6247 23.7390 23.8077 23.8427 24.1250 24.2328 24.3899 24.4031 24.5385 24.5708 24.8505 25.0514 25.1839 25.2972 25.4070 25.5133 25.6234 25.8596 26.0404 26.1034 26.2046 26.3481 26.5248 26.6234 26.7651 27.0514 27.1837 27.2590 27.5382 27.5889 27.6688 27.6901 27.8648 27.9764 28.1602 28.2982 28.4663 28.5519 28.7896 28.8911 28.9660 29.1893 29.3156 29.3598 29.4371 29.5363 29.5539 29.7473 29.8513 29.9684 30.0984 30.2337 30.3726 30.4869 30.5723 30.6961 30.7931 30.9096 31.0649 31.2226 31.3325 31.3832 31.5853 31.6797 31.7977 31.9369 32.1270 32.1987 32.2848 32.3909 32.5230 32.6782 32.8141 32.9763 33.0947 33.2015 33.3550 33.3774 33.5722 33.6027 33.7785 33.8253 34.1236 34.2895 34.3474 34.5460 34.6731 34.8765 35.0568 35.0943 35.2380 35.3861 35.5894 35.6100 35.8020 35.9762 36.0664 36.2186 36.2889 36.3913 36.5423 36.5589 36.8587 36.9250 37.0124 37.1186 37.2117 37.3596 37.4755 37.6274 37.7271 37.7442 37.8515 37.9507 38.0367 38.1448 38.3424 38.3677 38.6032 38.7122 38.7613 39.0136 39.0731 39.1800 39.1991 39.3129 39.4310 39.5504 39.7052 39.7312 39.9074 39.9919 40.0560 40.2569 40.4114 40.6146 40.6966 40.7395 40.9314 41.0639 41.1805 41.3050 41.4213 41.6064 41.8110 41.8481 41.9833 42.1312 42.1740 42.2739 42.4377 42.5755 42.6776 42.7168 42.9040 43.0554 43.1133 43.1932 43.3765 43.5349 43.6934 43.7162 43.9006 43.9781 44.0582 44.2041 44.2351 44.4118 44.5344 44.6605 44.8345 45.0027 45.0711 45.1418 45.3184 45.4697 45.5764 45.6889 45.8665 46.0302 46.1690 46.2975 46.3943 46.4755 46.6078 46.6395 46.8404 46.9875 47.0134 47.2459 47.3060 47.5742 47.6398 47.6873 47.9691 48.0976 48.1943 48.5418 48.6410 48.7326 48.9357 49.0928 49.3500 49.3808 49.5711 49.7727 50.0556 50.1589 50.1989 50.2684 50.6335 50.7845 51.1052 51.3052 51.4893 51.7915 51.8484 51.8865 51.9531 52.2879 52.4341 52.8289 52.9740 53.2265 53.3702 53.6006 53.9371 53.9771 54.4831 54.7268 54.8200 54.9696 55.3159 55.7304 55.9772 55.9940 56.2347 56.3714 56.5286 56.7928 57.0795 57.2198 57.3334 57.4634 57.5770 57.7979 57.8987 58.2017 58.4751 58.5671 58.9640 59.1014 59.2139 59.5585 59.5942 59.7499 60.2029 60.3644 60.4549 60.6328 60.9752 61.1334 61.6761 61.8847 62.2578 62.4096 62.4347 62.8710 63.1134 63.3036 63.5497 63.6839 63.7351 63.9885 64.1088 64.3015 65.0625 65.0819 65.3119 65.5603 65.6100 65.8982 66.1207 66.3438 66.7518 66.8624 67.1373 67.3536 67.5904 67.7426 67.8808 68.0006 68.1342 68.3052 68.4391 68.8337 69.0161 69.2017 69.6258 69.8748 69.9721 70.3828 70.5123 70.7844 71.0521 71.1983 71.5094 71.9645 72.0411 72.2442 72.6003 72.8752 73.1034 73.2938 73.3175 73.4913 73.7411 73.8222 74.1933 74.3727 74.5182 74.6194 74.7105 74.9353 75.1029 75.1822 75.2918 75.5714 75.6976 75.7748 76.1262 76.1406 76.3920 76.5741 76.7872 76.9045 77.1434 77.2312 77.3698 77.6103 77.6836 77.7064 78.0765 78.2337 78.2473 78.4008 78.5479 78.6599 78.7711 78.8318 79.0478 79.1744 79.3836 79.4310 79.4680 79.6312 79.7681 79.7732 79.8297 80.0558 80.1473 80.3510 80.4074 80.5229 80.5928 80.7638 80.8507 81.1921 81.2265 81.3479 81.4859 81.6364 81.7004 81.7817 82.0498 82.1037 82.2656 82.4283 82.5950 82.7778 82.8887 82.9705 83.0842 83.2075 83.4433 83.4818 83.5537 83.6784 83.8623 84.0055 84.0705 84.1417 84.4212 84.5277 84.6050 84.7675 84.8193 84.9950 85.0416 85.0992 85.1810 85.3864 85.5053 85.6533 85.7314 85.7912 85.8217 85.9974 86.1004 86.2430 86.4033 86.4631 86.5285 86.5639 86.7054 86.7394 86.8354 86.8928 87.0842 87.1952 87.3299 87.4345 87.5587 87.6650 87.7589 88.1081 88.1518 88.1953 88.3206 88.5531 88.7400 88.8429 88.9678 89.0390 89.1864 89.2235 89.3275 89.4483 89.4941 89.5286 89.7663 89.8329 90.0767 90.1533 90.2020 90.4405 90.5783 90.6455 90.8417 90.9090 91.1059 91.2729 91.3980 91.4595 91.5611 91.8137 91.9233 92.1605 92.2234 92.3744 92.4440 92.6585 92.7390 92.8212 92.9443 93.0126 93.1589 93.1983 93.3984 93.5028 93.6555 93.6822 93.7272 93.9451 94.0948 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110.3425 110.3464 110.4522 110.5346 110.6509 110.8450 111.0105 111.1464 111.3403 111.5319 111.6439 111.7819 111.8229 112.1126 112.2575 112.3262 112.4583 112.6455 112.8647 112.9766 113.1203 113.2772 113.3516 113.4930 113.6408 113.9055 114.0413 114.1108 114.5287 114.6596 114.6924 114.8587 114.9490 114.9854 115.2932 115.3286 115.4090 115.5558 115.7746 115.8476 115.9873 116.2029 116.2593 116.4590 116.7605 116.8456 116.8835 117.0111 117.0737 117.2102 117.3494 117.5275 117.5988 117.6725 117.9790 118.0412 118.1171 118.2443 118.3537 118.4874 118.5423 118.6958 118.8979 119.0467 119.1551 119.3170 119.3292 119.6641 119.7181 119.7723 120.1121 120.1700 120.2571 120.4659 120.5441 120.5574 120.7701 120.8775 121.0735 121.1385 121.1961 121.4455 121.7323 121.7787 121.9636 122.1476 122.3179 122.7119 122.9146 123.1592 123.4082 123.6020 123.6350 123.8844 124.2086 124.3436 124.9417 125.0402 125.2298 125.3272 125.7008 125.7315 125.9500 126.0920 126.3725 126.5138 126.8378 126.9772 127.1887 127.2480 127.5869 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