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 53 O 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 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 4 366.2610999999997 AuxInfo=1/0/N:11,12,14,15,29,27,28,22,20,25,26,23,19,18,17,24,21,16,6,8,9,13,7,10,5,3,4,2,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,22.3,25.1,26.1/rA:54nOOO1ON1CCCCCCCC3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s1s6;s1s9;s7;s7;s2s3s8;s10;s10;s2;s16;s5s16;s17;s17;s4s19;s20;s21s22;s4;s24;s24;s25;s26;s27s28;s6;s8;s9;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s16;s19;s20;s22;s23;s25;s26;s27;s28;s29;/rC:-2.822,3.214,-.9056;-1.8109,-1.9512,.2309;-2.5939,-.2427,1.4394;2.9012,-.3346,-1.0001;-.1693,-4.7361,.8899;-3.6652,.8963,-1.1464;-4.7672,-.0382,-.793;-3.336,-.557,-.8196;-3.216,2.0082,-.2521;-1.8266,2.4653,-.2006;-5.5329,.0897,.5001;-5.6277,-.5352,-1.9309;-2.5826,-.8595,.402;-1.312,3.1046,1.0598;-.7679,1.8266,-1.0568;-.9072,-2.2613,1.2891;.2814,-1.3306,1.2883;-.4977,-3.6452,1.0481;1.1127,-1.2796,.1762;.5052,-.4967,2.374;2.162,-.3735,.1488;1.56,.4035,2.3329;2.3872,.48,1.2236;4.213,.0781,-.9581;5.1199,-.4794,-.066;4.615,1.0301,-1.8818;6.4426,-.0636,-.1003;5.9452,1.4266,-1.9143;6.8612,.8885,-1.0215;-3.5592,1.1196,-2.203;-3.0832,-1.1848,-1.6652;-3.824,2.1803,.6338;-4.9537,.4728,1.3352;-6.3788,.7631,.3528;-5.9351,-.8805,.795;-5.0636,-.6255,-2.8596;-6.4546,.1546,-2.1084;-6.0531,-1.5131,-1.6998;-.5985,3.8985,.8319;-.7935,2.3631,1.6693;-2.1167,3.5293,1.6602;-.0196,2.5658,-1.3486;-1.1683,1.3766,-1.964;-.2506,1.048,-.4949;-1.4077,-2.2363,2.2616;.9474,-1.9289,-.6762;-.1421,-.5422,3.2397;1.7346,1.0666,3.1693;3.1917,1.2035,1.2036;4.8036,-1.23,.6476;3.8959,1.4522,-2.5722;7.1507,-.4939,.5956;6.2612,2.1667,-2.6376;7.8952,1.2054,-1.0448; 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 1696 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 208 Dim 1249 ENuc 2735.0665517136 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 6.286e-06 Time for diagonalization 0.366 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.368 sec Total time needed 0.745 sec 8 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 1 366.2610999999997 AuxInfo=1/0/N:11,12,14,15,29,27,28,22,20,25,26,23,19,18,17,24,21,16,6,8,9,13,7,10,5,3,4,2,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,22.3,25.1,26.1/rA:54nOOO1ON1CCCCCCCC3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s1s6;s1s9;s7;s7;s2s3s8;s10;s10;s2;s16;s5s16;s17;s17;s4s19;s20;s21s22;s4;s24;s24;s25;s26;s27s28;s6;s8;s9;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s16;s19;s20;s22;s23;s25;s26;s27;s28;s29;/rC:-2.822,3.214,-.9056;-1.8109,-1.9512,.2309;-2.5939,-.2427,1.4394;2.9012,-.3346,-1.0001;-.1693,-4.7361,.8899;-3.6652,.8963,-1.1464;-4.7672,-.0382,-.793;-3.336,-.557,-.8196;-3.216,2.0082,-.2521;-1.8266,2.4653,-.2006;-5.5329,.0897,.5001;-5.6277,-.5352,-1.9309;-2.5826,-.8595,.402;-1.312,3.1046,1.0598;-.7679,1.8266,-1.0568;-.9072,-2.2613,1.2891;.2814,-1.3306,1.2883;-.4977,-3.6452,1.0481;1.1127,-1.2796,.1762;.5052,-.4967,2.374;2.162,-.3735,.1488;1.56,.4035,2.3329;2.3872,.48,1.2236;4.213,.0781,-.9581;5.1199,-.4794,-.066;4.615,1.0301,-1.8818;6.4426,-.0636,-.1003;5.9452,1.4266,-1.9143;6.8612,.8885,-1.0215;-3.5592,1.1196,-2.203;-3.0832,-1.1848,-1.6652;-3.824,2.1803,.6338;-4.9537,.4728,1.3352;-6.3788,.7631,.3528;-5.9351,-.8805,.795;-5.0636,-.6255,-2.8596;-6.4546,.1546,-2.1084;-6.0531,-1.5131,-1.6998;-.5985,3.8985,.8319;-.7935,2.3631,1.6693;-2.1167,3.5293,1.6602;-.0196,2.5658,-1.3486;-1.1683,1.3766,-1.964;-.2506,1.048,-.4949;-1.4077,-2.2363,2.2616;.9474,-1.9289,-.6762;-.1421,-.5422,3.2397;1.7346,1.0666,3.1693;3.1917,1.2035,1.2036;4.8036,-1.23,.6476;3.8959,1.4522,-2.5722;7.1507,-.4939,.5956;6.2612,2.1667,-2.6376;7.8952,1.2054,-1.0448; 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" 366.2610999999997 AuxInfo=1/0/N:11,12,14,15,29,27,28,22,20,25,26,23,19,18,17,24,21,16,6,8,9,13,7,10,5,3,4,2,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,22.3,25.1,26.1/rA:54nOOO1ON1CCCCCCCC3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s1s6;s1s9;s7;s7;s2s3s8;s10;s10;s2;s16;s5s16;s17;s17;s4s19;s20;s21s22;s4;s24;s24;s25;s26;s27s28;s6;s8;s9;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s16;s19;s20;s22;s23;s25;s26;s27;s28;s29;/rC:-2.822,3.214,-.9056;-1.8109,-1.9512,.2309;-2.5939,-.2427,1.4394;2.9012,-.3346,-1.0001;-.1693,-4.7361,.8899;-3.6652,.8963,-1.1464;-4.7672,-.0382,-.793;-3.336,-.557,-.8196;-3.216,2.0082,-.2521;-1.8266,2.4653,-.2006;-5.5329,.0897,.5001;-5.6277,-.5352,-1.9309;-2.5826,-.8595,.402;-1.312,3.1046,1.0598;-.7679,1.8266,-1.0568;-.9072,-2.2613,1.2891;.2814,-1.3306,1.2883;-.4977,-3.6452,1.0481;1.1127,-1.2796,.1762;.5052,-.4967,2.374;2.162,-.3735,.1488;1.56,.4035,2.3329;2.3872,.48,1.2236;4.213,.0781,-.9581;5.1199,-.4794,-.066;4.615,1.0301,-1.8818;6.4426,-.0636,-.1003;5.9452,1.4266,-1.9143;6.8612,.8885,-1.0215;-3.5592,1.1196,-2.203;-3.0832,-1.1848,-1.6652;-3.824,2.1803,.6338;-4.9537,.4728,1.3352;-6.3788,.7631,.3528;-5.9351,-.8805,.795;-5.0636,-.6255,-2.8596;-6.4546,.1546,-2.1084;-6.0531,-1.5131,-1.6998;-.5985,3.8985,.8319;-.7935,2.3631,1.6693;-2.1167,3.5293,1.6602;-.0196,2.5658,-1.3486;-1.1683,1.3766,-1.964;-.2506,1.048,-.4949;-1.4077,-2.2363,2.2616;.9474,-1.9289,-.6762;-.1421,-.5422,3.2397;1.7346,1.0666,3.1693;3.1917,1.2035,1.2036;4.8036,-1.23,.6476;3.8959,1.4522,-2.5722;7.1507,-.4939,.5956;6.2612,2.1667,-2.6376;7.8952,1.2054,-1.0448; 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 3172 GEPOL Volume 2712.2605 GEPOL Surface-area 1559.2354 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1285.31825435 2735.06655171 -4020.38480607 -7184.16861953 3163.78381346 -0.04068796 -2564.98229446 1279.66404010 2.00441851 104.000175123215 104.000175123215 208.000350246430 -124.706560724056 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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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29.4954 29.5969 29.7326 29.8294 30.0122 30.1136 30.3397 30.3741 30.5961 30.6393 30.6859 30.7258 30.9521 31.0542 31.3230 31.3577 31.4565 31.5734 31.7427 31.9801 32.0255 32.1506 32.2744 32.4111 32.5184 32.6181 32.7494 32.8397 33.0834 33.1861 33.2259 33.3548 33.4214 33.5003 33.6700 33.8235 34.0952 34.1190 34.3284 34.5437 34.5599 34.6554 34.7741 34.8224 35.1378 35.3094 35.3957 35.4218 35.5945 35.7353 35.8663 36.0183 36.0700 36.1214 36.2890 36.4514 36.5294 36.7940 36.8043 36.9857 37.0700 37.0850 37.2349 37.3181 37.4124 37.5420 37.6134 37.9656 37.9814 38.0727 38.1324 38.2690 38.4016 38.4639 38.5986 38.6912 38.8798 38.9351 39.0346 39.0992 39.2283 39.2855 39.3216 39.4362 39.5343 39.7826 39.8451 39.8964 40.1807 40.2610 40.5325 40.5676 40.6181 40.9017 40.9359 41.0277 41.0995 41.2119 41.3250 41.4853 41.6210 41.8243 41.9279 41.9993 42.3033 42.4587 42.4944 42.6056 42.7517 42.9266 43.0138 43.0822 43.3205 43.4119 43.4811 43.6161 43.7660 43.8338 43.8848 43.9337 44.1717 44.3089 44.3862 44.4957 44.5699 44.6503 44.6866 44.9187 45.1114 45.1658 45.3422 45.4698 45.5866 45.8719 45.9798 46.1429 46.2612 46.2862 46.3768 46.4705 46.6952 46.8698 46.9011 47.0116 47.2573 47.3302 47.5251 47.5703 47.6385 47.9030 48.0610 48.2432 48.3704 48.5094 48.6289 48.6907 48.9018 49.0146 49.0978 49.2177 49.4775 49.5599 49.7780 49.9114 50.1396 50.3278 50.4588 50.6098 51.2001 51.2224 51.5255 51.5844 51.9417 52.1291 52.3400 52.5595 52.6040 52.6864 52.9377 53.2748 53.4338 53.5654 53.6739 53.9328 54.1136 54.3337 54.4390 54.5781 54.9191 55.2311 55.3143 55.4925 55.6520 55.9338 56.0492 56.2286 56.4451 56.6126 56.7978 57.0698 57.1943 57.5898 57.7663 57.8887 58.0890 58.1451 58.2997 58.5689 58.7482 59.0238 59.4498 59.6131 59.6978 59.7994 60.1580 60.4826 60.6004 60.8640 61.0283 61.3059 61.8120 61.9858 62.2260 62.4827 62.6560 62.7831 63.2567 63.5267 63.6419 63.9377 64.0527 64.2648 64.4747 64.6241 64.7528 64.9646 65.0070 65.2318 65.2583 65.3998 65.5840 65.7406 65.8829 66.1812 66.2420 66.3377 66.6075 66.6842 67.2260 67.3481 67.5431 67.6897 67.8865 68.0927 68.3203 68.4350 68.9530 69.1171 69.6196 69.8093 70.0049 70.2415 70.8819 71.1843 71.3874 71.4756 71.6821 71.8840 72.0614 72.1302 72.5108 72.6953 72.7160 72.8052 73.3116 73.5550 73.7115 73.7327 74.0651 74.1560 74.2907 74.6951 74.7763 74.9189 75.0263 75.2757 75.3025 75.5698 75.7973 75.8653 76.1509 76.3331 76.4626 76.4982 76.7130 76.8145 77.0245 77.1290 77.2040 77.2948 77.5045 77.6378 77.7414 78.0007 78.1091 78.1853 78.2704 78.6399 78.7361 78.7650 78.9032 79.0350 79.0606 79.2813 79.3473 79.4934 79.5404 79.6004 79.6331 79.8600 80.0365 80.0673 80.3010 80.3371 80.5433 80.8353 80.8720 80.9866 81.1268 81.3310 81.4620 81.5732 81.6975 81.8270 81.8893 81.9847 82.1935 82.2463 82.3331 82.5488 82.7618 82.9025 82.9368 83.0758 83.1820 83.3357 83.4301 83.5409 83.7397 83.8597 84.0928 84.2341 84.2685 84.4027 84.5084 84.5985 84.7205 84.8153 84.8981 85.1821 85.3095 85.4492 85.4818 85.4967 85.5868 85.6997 85.7620 85.8184 85.9581 86.1069 86.2163 86.3433 86.4326 86.5050 86.6812 86.8218 86.9421 87.0955 87.2947 87.3764 87.4110 87.6357 87.6789 87.7525 87.8446 88.0502 88.1518 88.2312 88.2628 88.4635 88.7065 88.8455 88.8961 89.0377 89.0623 89.1695 89.3131 89.5629 89.6094 89.6930 89.8252 89.8930 90.1201 90.1973 90.2288 90.3281 90.5705 90.6265 90.7370 90.9454 90.9518 91.2257 91.2703 91.4182 91.6324 91.7091 91.8024 92.0120 92.1467 92.2742 92.3995 92.5307 92.5983 92.6696 92.7976 92.8720 92.9299 92.9848 93.2002 93.4059 93.4717 93.5388 93.5684 93.7356 93.7618 93.8823 94.0221 94.1835 94.2534 94.3531 94.6374 94.6808 94.7023 94.7925 94.9142 94.9691 95.1712 95.3842 95.4393 95.5853 95.6368 95.7328 95.7722 96.0829 96.1535 96.1958 96.4408 96.4945 96.6623 96.7581 96.9294 97.0415 97.1044 97.2277 97.3501 97.4481 97.6481 97.7473 97.7892 97.8380 98.0016 98.0605 98.2420 98.3945 98.4801 98.5277 98.7569 98.7749 98.9264 99.0932 99.2015 99.3272 99.4426 99.5922 99.6472 99.7776 100.0549 100.3335 100.3798 100.4788 100.6651 100.7345 101.0980 101.1887 101.2814 101.5513 101.6571 102.0106 102.1726 102.2011 102.3779 102.5791 102.9144 102.9727 103.3400 103.4203 103.5520 103.7356 103.8228 104.0670 104.2647 104.3756 104.5546 104.7833 104.9205 105.1182 105.1418 105.2020 105.4164 105.5802 105.5987 105.7055 105.7211 105.8126 106.0637 106.1329 106.3253 106.3953 106.5553 106.7986 106.8871 107.1331 107.2404 107.3454 107.4039 107.4712 107.5886 107.8075 107.9800 108.0209 108.2680 108.3223 108.5338 108.8519 108.9108 109.0807 109.1393 109.2888 109.5081 109.7426 109.9178 109.9900 110.2357 110.2894 110.4696 110.5271 110.5978 110.8014 110.9150 111.0047 111.0957 111.2057 111.4245 111.5201 111.7536 111.8690 112.0179 112.0433 112.2173 112.5096 112.5528 112.7412 112.9861 113.0693 113.1948 113.3773 113.5491 113.6803 113.7817 113.9487 114.1806 114.3108 114.3835 114.5569 114.6291 114.7870 114.8922 115.1427 115.1501 115.3445 115.5275 115.5496 115.7492 115.7990 116.0073 116.0845 116.1818 116.3730 116.4937 116.7330 116.9071 116.9874 117.0774 117.2164 117.2516 117.5060 117.5255 117.7177 117.7605 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