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:-4.4668,.2803,-.9643;1.9956,-1.8116,-.5589;-3.5893,1.8854,-2.2958;-2.3826,.0775,-1.589;-.2824,-.6932,-1.8929;3.3933,1.7915,.9976;2.4486,-.6355,-.0898;3.1465,1.0005,2.9752;3.7437,2.731,1.8601;3.5948,2.2467,3.0311;-5.8003,.8566,-.8222;-5.7335,2.2059,-.1215;-6.5006,.9365,-2.1708;-6.5093,-.1531,.0689;-3.503,.8491,-1.6723;-1.1468,.2653,-2.193;.9459,-.6444,-2.3973;2.5364,-.565,1.1803;2.1719,-1.6264,2.1436;1.8778,-1.7436,-1.9774;-.8211,1.3331,-3.0339;3.0215,.7092,1.6989;1.3672,.3649,-3.2434;.4552,1.3627,-3.5605;3.122,-2.1133,3.0373;.8789,-2.1441,2.163;2.7821,-3.1088,3.9409;.5412,-3.1334,3.0743;1.4912,-3.6182,3.9631;3.4324,2.0561,-.4278;-6.7452,2.5193,.139;-5.2988,2.9884,-.7407;-5.1625,2.1372,.8058;-6.4641,-.0241,-2.6872;-7.5509,1.183,-2.0099;-6.0827,1.6993,-2.8246;-6.0129,-.2511,1.0354;-6.5535,-1.1378,-.3988;-7.532,.1751,.2513;-2.4418,-.7604,-1.0261;1.4888,-2.7193,-2.2696;2.8612,-1.6149,-2.4353;-1.5254,2.1116,-3.2725;2.3764,.3786,-3.6311;.7411,2.1761,-4.2141;4.1301,-1.7205,3.0247;.1296,-1.7685,1.4783;3.5271,-3.4836,4.6299;-.4666,-3.5265,3.0896;1.2256,-4.391,4.6724;2.4332,2.0023,-.8502;3.8281,3.0577,-.5614;4.0772,1.3417,-.9294; 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 2835.3372040142 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 7.449e-06 Time for diagonalization 0.553 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.278 sec Total time needed 0.838 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:-4.4668,.2803,-.9643;1.9956,-1.8116,-.5589;-3.5893,1.8854,-2.2958;-2.3826,.0776,-1.589;-.2824,-.6932,-1.8929;3.3933,1.7915,.9976;2.4486,-.6355,-.0898;3.1465,1.0005,2.9752;3.7437,2.731,1.8601;3.5948,2.2467,3.0311;-5.8003,.8566,-.8222;-5.7335,2.2059,-.1215;-6.5006,.9365,-2.1708;-6.5093,-.1531,.0689;-3.503,.8492,-1.6723;-1.1468,.2653,-2.193;.9459,-.6444,-2.3973;2.5364,-.565,1.1803;2.1719,-1.6264,2.1436;1.8778,-1.7436,-1.9774;-.8211,1.3331,-3.0339;3.0215,.7092,1.6989;1.3672,.3649,-3.2434;.4552,1.3627,-3.5605;3.122,-2.1133,3.0373;.8789,-2.1441,2.163;2.7821,-3.1088,3.9409;.5412,-3.1334,3.0743;1.4912,-3.6182,3.9631;3.4324,2.0561,-.4278;-6.7452,2.5193,.139;-5.2988,2.9883,-.7407;-5.1625,2.1372,.8058;-6.4641,-.0241,-2.6872;-7.5509,1.183,-2.0099;-6.0827,1.6993,-2.8246;-6.0129,-.2511,1.0354;-6.5535,-1.1378,-.3988;-7.532,.1751,.2513;-2.4418,-.7604,-1.0261;1.4888,-2.7193,-2.2696;2.8612,-1.6149,-2.4353;-1.5254,2.1116,-3.2725;2.3764,.3786,-3.6311;.7411,2.1761,-4.2141;4.1301,-1.7205,3.0247;.1296,-1.7685,1.4783;3.5271,-3.4836,4.6299;-.4666,-3.5265,3.0896;1.2256,-4.391,4.6724;2.4332,2.0023,-.8502;3.8281,3.0577,-.5614;4.0772,1.3417,-.9294; 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:-4.4668,.2803,-.9643;1.9956,-1.8116,-.5589;-3.5893,1.8854,-2.2958;-2.3826,.0775,-1.589;-.2824,-.6932,-1.8929;3.3933,1.7915,.9976;2.4486,-.6355,-.0898;3.1465,1.0005,2.9752;3.7437,2.731,1.8601;3.5948,2.2467,3.0311;-5.8003,.8566,-.8222;-5.7335,2.2059,-.1215;-6.5006,.9365,-2.1708;-6.5093,-.1531,.0689;-3.503,.8491,-1.6723;-1.1468,.2653,-2.193;.9459,-.6444,-2.3973;2.5364,-.565,1.1803;2.1719,-1.6264,2.1436;1.8778,-1.7436,-1.9774;-.8211,1.3331,-3.0339;3.0215,.7092,1.6989;1.3672,.3649,-3.2434;.4552,1.3627,-3.5605;3.122,-2.1133,3.0373;.8789,-2.1441,2.163;2.7821,-3.1088,3.9409;.5412,-3.1334,3.0743;1.4912,-3.6182,3.9631;3.4324,2.0561,-.4278;-6.7452,2.5193,.139;-5.2988,2.9884,-.7407;-5.1625,2.1372,.8058;-6.4641,-.0241,-2.6872;-7.5509,1.183,-2.0099;-6.0827,1.6993,-2.8246;-6.0129,-.2511,1.0354;-6.5535,-1.1378,-.3988;-7.532,.1751,.2513;-2.4418,-.7604,-1.0261;1.4888,-2.7193,-2.2696;2.8612,-1.6149,-2.4353;-1.5254,2.1116,-3.2725;2.3764,.3786,-3.6311;.7411,2.1761,-4.2141;4.1301,-1.7205,3.0247;.1296,-1.7685,1.4783;3.5271,-3.4836,4.6299;-.4666,-3.5265,3.0896;1.2256,-4.391,4.6724;2.4332,2.0023,-.8502;3.8281,3.0577,-.5614;4.0772,1.3417,-.9294; 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 3070 GEPOL Volume 2777.0033 GEPOL Surface-area 1573.9789 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.9s -1384.99677538 2835.33720401 -4220.33397940 -7520.51166567 3300.17768627 -0.04926643 -2764.23437609 1379.23760071 2.00417562 107.999936712405 107.999936712405 215.999873424811 -132.288072958478 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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66.7371 66.9151 67.1123 67.3484 67.4879 67.7564 68.0807 68.2629 68.3616 68.4588 68.5370 68.6735 69.0375 69.3263 69.6181 69.7861 69.8723 70.1713 70.2474 70.5069 70.6074 70.8900 71.0222 71.1435 71.3585 71.6449 71.7079 71.7832 72.3282 72.6180 72.9436 73.1604 73.2715 73.5480 73.9076 73.9876 74.1923 74.4787 74.6270 74.9469 75.0214 75.1648 75.5487 75.5672 75.8834 76.1275 76.1911 76.3422 76.5016 76.5812 76.7540 77.0163 77.0956 77.3212 77.3805 77.5107 77.5549 77.6575 77.8641 78.0320 78.1785 78.3856 78.5460 78.7369 78.9332 79.1625 79.2325 79.2967 79.3942 79.4012 79.5883 79.6418 79.7301 79.8324 80.0022 80.0638 80.2243 80.3611 80.4552 80.6254 80.8173 80.9470 81.0371 81.2151 81.3782 81.5335 81.7190 81.9530 82.1516 82.3267 82.5296 82.7123 82.7446 82.8658 83.0684 83.1643 83.3878 83.4830 83.5969 83.7167 83.8205 83.9751 84.0591 84.1302 84.3493 84.4507 84.6034 84.7127 84.8559 84.8930 84.9647 85.1476 85.2169 85.3395 85.3828 85.4802 85.6412 85.7033 85.8422 85.9572 86.0968 86.1233 86.2404 86.2996 86.3367 86.4034 86.7219 86.8044 87.0193 87.0785 87.2107 87.3919 87.6693 87.7543 87.8545 88.0778 88.1303 88.2031 88.3635 88.3755 88.4679 88.6392 88.9142 88.9961 89.0483 89.1749 89.2969 89.3447 89.4948 89.6406 89.8348 89.9065 90.0114 90.0590 90.1693 90.4464 90.5548 90.7590 90.9340 91.0965 91.3173 91.5754 91.5976 91.6065 91.7058 91.8803 91.9472 91.9730 92.1459 92.1997 92.2335 92.5035 92.6581 92.8461 92.9593 93.0366 93.0831 93.2716 93.3093 93.4537 93.4967 93.5289 93.8330 93.8870 93.9845 94.1058 94.1996 94.2746 94.3258 94.4963 94.6794 94.8566 94.9785 95.1898 95.2253 95.3127 95.4468 95.6235 95.7570 95.9892 96.0298 96.2174 96.4120 96.5958 96.6204 96.7470 96.9608 97.1237 97.1273 97.2030 97.2204 97.3715 97.5316 97.6438 97.6651 97.8833 98.0646 98.2082 98.2642 98.3645 98.4773 98.5973 98.7374 98.7810 98.8688 99.0333 99.0821 99.2966 99.3415 99.5474 99.8734 99.9260 100.1590 100.2416 100.3934 100.6409 101.1040 101.2202 101.3862 101.6783 101.6998 101.8451 102.0410 102.2858 102.4862 102.6278 102.6541 103.0438 103.1380 103.2018 103.2956 103.4753 103.5586 103.7380 103.8135 104.0223 104.1380 104.2012 104.3709 104.4919 104.7355 104.8714 105.0273 105.1256 105.1923 105.4185 105.5099 105.5759 105.6576 105.7326 105.8498 105.9938 106.1913 106.3114 106.3954 106.5768 106.6582 106.8847 107.1721 107.3430 107.4642 107.5669 107.6606 107.7444 107.8211 108.0239 108.3229 108.3996 108.4151 108.6247 108.7838 108.8756 109.0986 109.1968 109.2801 109.4864 109.5408 109.7538 109.7669 109.9987 110.0172 110.4020 110.4498 110.6009 110.7774 111.1473 111.2553 111.3771 111.4364 111.5350 111.5932 111.6012 112.0676 112.2818 112.4829 112.4875 112.6537 112.9998 113.1203 113.3305 113.4615 113.6450 113.8744 113.9743 114.0915 114.2845 114.4031 114.6521 114.6735 114.7607 114.8961 115.0046 115.1250 115.1991 115.2192 115.3189 115.5195 115.6546 115.7574 115.9300 115.9998 116.0862 116.2541 116.4118 116.4926 116.6891 116.7359 116.7840 116.9979 117.0475 117.3074 117.4485 117.6828 117.8322 117.9003 117.9125 118.1445 118.2613 118.3456 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