Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-.2705,-1.217,-1.3275;.0553,-1.5103,2.0634;4.1039,3.2903,.0395;-3.9569,-2.6411,-.7887;-3.8963,-3.0093,-1.6756;1.4304,1.8351,.8775;1.2573,1.6356,-.0707;-3.193,-3.035,-.3088;1.5003,.9489,1.2942;-.8597,-1.8003,2.2375;-1.4012,-1,2.1022;4.0938,2.4282,.4663;3.1533,2.2883,.7061;1.6998,-.7428,1.8033;2.2165,-1.0913,1.0331;2.2813,-.8287,2.5657;-2.7606,-.1975,-.8999;-3.2885,-1.0276,-.9309;-2.6922,.0211,.0537;3.7228,.6834,-1.6621;3.9628,1.2905,-.9316;2.8227,.956,-1.8942;-2.3868,.4681,1.7349;-3.1843,.6459,2.2435;-1.94,1.3443,1.6053;-1.7156,2.3922,-1.6105;-2.2082,1.5581,-1.5468;-2.2261,2.9501,-2.2054;-1.1724,2.7739,1.1752;-.2338,2.4956,1.1667;-1.4138,2.7959,.2326;-1.7526,-3.6513,.4714;-1.1329,-3.5989,-.264;-1.4261,-2.9729,1.1094;3.0661,-1.6033,-.3326;3.3265,-.7857,-.8186;2.403,-2.0165,-.8946;.8689,1.2255,-1.7514;.5239,.3135,-1.6208;-1.1855,-.8765,-1.1885;.068,1.7632,-1.8778;.02,-1.4725,-.4465; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1278.4896568971 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 1 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-05 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 COSX micro iterations for RIJONX calc off 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 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.115e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-.2705,-1.217,-1.3275;.0553,-1.5103,2.0634;4.1039,3.2903,.0395;-3.9569,-2.6411,-.7887;-3.8963,-3.0093,-1.6756;1.4304,1.8351,.8775;1.2573,1.6356,-.0707;-3.193,-3.035,-.3088;1.5003,.9489,1.2942;-.8597,-1.8003,2.2375;-1.4012,-1,2.1022;4.0938,2.4282,.4663;3.1533,2.2883,.7061;1.6998,-.7428,1.8033;2.2165,-1.0913,1.0331;2.2813,-.8287,2.5657;-2.7606,-.1975,-.8999;-3.2885,-1.0276,-.9309;-2.6922,.0211,.0537;3.7228,.6834,-1.6621;3.9628,1.2905,-.9316;2.8227,.956,-1.8942;-2.3868,.4681,1.7349;-3.1843,.6459,2.2435;-1.94,1.3443,1.6053;-1.7156,2.3922,-1.6105;-2.2082,1.5581,-1.5468;-2.2261,2.9501,-2.2054;-1.1724,2.7739,1.1752;-.2338,2.4956,1.1667;-1.4138,2.7959,.2326;-1.7526,-3.6513,.4714;-1.1329,-3.5989,-.264;-1.4261,-2.9729,1.1094;3.0661,-1.6033,-.3326;3.3265,-.7857,-.8186;2.403,-2.0165,-.8946;.8689,1.2255,-1.7514;.5239,.3135,-1.6208;-1.1855,-.8765,-1.1885;.068,1.7632,-1.8778;.02,-1.4725,-.4465; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 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 3022 GEPOL Volume 1616.2390 GEPOL Surface-area 1266.6642 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.04608369 1278.48965690 -2346.53574059 -4020.56229382 1674.02655323 -0.10614775 -2129.31592856 1061.26984487 2.00638503 69.999994767560 69.999994767560 139.999989535121 -70.147960133682 -6.260727441122 -76.408687574805 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 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24.1181 24.2429 24.6006 24.8184 24.9318 24.9788 25.3931 25.5735 25.6935 25.9244 26.1665 26.2939 26.6375 26.7200 26.9467 27.0677 27.2219 27.4516 27.7207 27.7547 28.0468 28.2213 28.3983 28.5734 28.8254 29.2469 29.4371 29.7397 29.9230 30.1963 30.5606 31.0215 31.1281 31.2102 31.3301 31.4304 31.8321 32.2551 32.3518 32.4897 32.7512 32.8846 33.3060 33.4558 33.5903 33.6772 34.0881 34.4081 34.8591 35.3809 35.7076 36.0465 36.8677 37.1011 37.6616 38.0036 38.9022 39.3926 39.6854 39.9382 41.5290 46.3223 47.0752 47.4332 47.9899 48.0963 48.1998 48.2076 48.2140 48.2411 48.3181 48.3428 48.3910 48.4469 48.4885 48.4996 48.5473 48.5862 48.6175 48.7097 48.7404 48.7799 48.8018 48.8070 48.8573 48.8721 48.8951 48.9108 48.9690 48.9938 49.1153 49.1916 49.2778 49.3570 49.4129 49.4743 49.5468 50.0591 50.4954 50.6810 51.1751 51.3956 51.7572 52.4576 52.6991 52.8813 53.2554 53.5131 53.7619 53.9594 54.3576 54.5693 55.0196 55.1402 55.7642 56.0697 56.3996 67.2339 67.9337 68.0376 68.5855 68.6745 68.9345 69.3787 69.4342 69.6081 69.7615 69.8542 71.1157 71.5842 71.8920 73.0638 73.8876 74.1819 74.3275 74.5032 74.9161 75.0663 75.1778 75.2129 75.4315 75.7266 75.8182 75.8733 76.0743 686.8864 688.4611 689.4544 689.9099 691.6246 691.9661 693.6551 694.6481 694.8485 695.5519 695.7378 696.4943 696.8816 697.1238 -0.0000000 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.917875 0.459315 0.457359 -0.915293 0.457706 -0.932565 0.457895 0.457585 0.462681 -0.948848 0.457028 -0.912780 0.457999 -0.898268 0.474460 0.469437 -0.946817 0.461542 0.460833 -0.932295 0.450281 0.454306 -0.899999 0.469668 0.471238 -0.882208 0.469678 0.474164 -0.936073 0.457311 0.452109 -0.920669 0.451401 0.461205 -0.915487 0.458855 0.460198 -0.932091 0.458031 0.456949 0.460271 0.451759 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9179 0.5407 0.5426 8.9153 0.5423 8.9326 0.5421 0.5424 0.5373 8.9488 0.5430 8.9128 0.5420 8.8983 0.5255 0.5306 8.9468 0.5385 0.5392 8.9323 0.5497 0.5457 8.9000 0.5303 0.5288 8.8822 0.5303 0.5258 8.9361 0.5427 0.5479 8.9207 0.5486 0.5388 8.9155 0.5411 0.5398 8.9321 0.5420 0.5431 0.5397 0.5482 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9179 0.4593 0.4574 -0.9153 0.4577 -0.9326 0.4579 0.4576 0.4627 -0.9488 0.4570 -0.9128 0.4580 -0.8983 0.4745 0.4694 -0.9468 0.4615 0.4608 -0.9323 0.4503 0.4543 -0.9000 0.4697 0.4712 -0.8822 0.4697 0.4742 -0.9361 0.4573 0.4521 -0.9207 0.4514 0.4612 -0.9155 0.4589 0.4602 -0.9321 0.4580 0.4569 0.4603 0.4518 1.6264 0.8113 0.7754 1.6266 0.7746 1.6570 0.8168 0.8186 0.8097 1.5969 0.8132 1.6267 0.8150 1.6932 0.8002 0.7640 1.6273 0.8155 0.8095 1.6133 0.8251 0.8068 1.6861 0.7641 0.8045 1.6991 0.7920 0.7609 1.6134 0.8148 0.8153 1.6201 0.7875 0.8158 1.6301 0.8189 0.7754 1.6413 0.8164 0.8216 0.8065 0.7938 1.6264 0.8113 0.7754 1.6266 0.7746 1.6570 0.8168 0.8186 0.8097 1.5969 0.8132 1.6267 0.8150 1.6932 0.8002 0.7640 1.6273 0.8155 0.8095 1.6133 0.8251 0.8068 1.6861 0.7641 0.8045 1.6991 0.7920 0.7609 1.6134 0.8148 0.8153 1.6201 0.7875 0.8158 1.6301 0.8189 0.7754 1.6413 0.8164 0.8216 0.8065 0.7938 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1566 0.6510 0.7571 0.6888 0.1209 0.7767 0.7760 0.6592 0.1602 0.6528 0.6663 0.1417 0.1359 0.1543 0.1576 0.1420 0.6879 0.1610 0.1234 0.6711 0.1488 0.6236 0.7623 0.1721 0.6525 0.6631 0.1651 0.1420 0.6774 0.7221 0.1681 0.7623 0.6184 0.1839 0.6942 0.7593 0.1098 0.1068 0.6795 0.7045 0.7697 0.6533 0.6507 0.7686 0.6567 0.6965 0 38 0 39 0 41 1 9 1 13 2 11 3 4 3 7 3 17 5 6 5 8 5 12 5 29 6 37 7 31 8 13 9 10 9 33 10 22 11 12 11 20 13 14 13 15 14 34 16 17 16 18 16 39 18 22 19 20 19 21 19 35 22 23 22 24 24 28 25 26 25 27 25 30 25 40 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 40 -0.018861533 -1067.933523589736 -1.44877 -0.13812 -1.58689 0.97042 0.19470 1.16512 -1.03722 0.03628 -1.00093 2.20853 5.61363 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-.2685,-1.2177,-1.3286;.0551,-1.51,2.0657;4.1017,3.2901,.039;-3.9562,-2.6378,-.7893;-3.8945,-3.0055,-1.6763;1.4291,1.8346,.8763;1.2572,1.6358,-.0723;-3.1946,-3.0339,-.3076;1.4986,.9482,1.2923;-.8602,-1.8008,2.2371;-1.4011,-.9997,2.1037;4.0927,2.429,.4681;3.1521,2.287,.7062;1.6985,-.7437,1.8014;2.2149,-1.0946,1.0319;2.2791,-.8298,2.5646;-2.757,-.1974,-.898;-3.2886,-1.0253,-.9288;-2.6898,.0225,.0555;3.7238,.6831,-1.6603;3.962,1.2908,-.9296;2.8245,.9566,-1.8949;-2.3855,.4686,1.7368;-3.1849,.6461,2.2421;-1.9405,1.3457,1.6059;-1.718,2.3912,-1.6108;-2.2074,1.5552,-1.5447;-2.2317,2.9462,-2.2056;-1.1723,2.7741,1.1748;-.2338,2.4953,1.1652;-1.4148,2.7952,.2324;-1.7535,-3.6484,.4707;-1.1351,-3.597,-.2645;-1.4227,-2.9725,1.1084;3.0671,-1.6038,-.3322;3.3266,-.786,-.8182;2.405,-2.0183,-.8946;.8686,1.2262,-1.7532;.5256,.3133,-1.6231;-1.1829,-.877,-1.1867;.0661,1.7624,-1.8766;.0247,-1.4728,-.448; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1278.6728999541 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 1 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-05 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 COSX micro iterations for RIJONX calc off 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 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.113e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-.2685,-1.2177,-1.3286;.0551,-1.51,2.0657;4.1017,3.2901,.039;-3.9562,-2.6378,-.7893;-3.8945,-3.0055,-1.6763;1.4291,1.8346,.8763;1.2572,1.6358,-.0723;-3.1946,-3.0339,-.3076;1.4986,.9482,1.2923;-.8602,-1.8008,2.2371;-1.4011,-.9997,2.1037;4.0927,2.429,.4681;3.1521,2.287,.7062;1.6985,-.7437,1.8014;2.2149,-1.0946,1.0319;2.2791,-.8298,2.5646;-2.757,-.1974,-.898;-3.2886,-1.0253,-.9288;-2.6898,.0225,.0555;3.7238,.6831,-1.6603;3.962,1.2908,-.9296;2.8245,.9566,-1.8949;-2.3855,.4686,1.7368;-3.1849,.6461,2.2421;-1.9405,1.3457,1.6059;-1.718,2.3912,-1.6108;-2.2074,1.5552,-1.5447;-2.2317,2.9462,-2.2056;-1.1723,2.7741,1.1748;-.2338,2.4953,1.1652;-1.4148,2.7952,.2324;-1.7535,-3.6484,.4707;-1.1351,-3.597,-.2645;-1.4227,-2.9725,1.1084;3.0671,-1.6038,-.3322;3.3266,-.786,-.8182;2.405,-2.0183,-.8946;.8686,1.2262,-1.7532;.5256,.3133,-1.6231;-1.1829,-.877,-1.1867;.0661,1.7624,-1.8766;.0247,-1.4728,-.448; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 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 3024 GEPOL Volume 1616.0340 GEPOL Surface-area 1266.3181 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.04614136 1278.67289995 -2346.71904132 -4020.92729908 1674.20825777 -0.10608748 -2129.31853474 1061.27239337 2.00638267 69.999994303758 69.999994303758 139.999988607516 -70.148211256584 -6.260824350696 -76.409035607280 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.4899 -530.3465 -530.3081 -530.1217 -530.1039 -530.0880 -530.0418 -530.0373 -530.0253 -530.0038 -529.9635 -529.9481 -529.9366 -529.8142 -30.6227 -30.4788 -30.3647 -30.2708 -30.2292 -30.1214 -30.1134 -29.9444 -29.8937 -29.7588 -29.6211 -29.5426 -29.4916 -29.4030 -16.4258 -16.1597 -16.1249 -15.9766 -15.9592 -15.8915 -15.8560 -15.8234 -15.8175 -15.7678 -15.7345 -15.6788 -15.5789 -15.5148 -13.4637 -13.3787 -13.0382 -12.8763 -12.7314 -12.6242 -12.3335 -12.2943 -12.2056 -12.0780 -11.9881 -11.8231 -11.6526 -11.3173 -10.3228 -10.2090 -10.1986 -10.0937 -10.0259 -9.9924 -9.9799 -9.9531 -9.8912 -9.8737 -9.8548 -9.8113 -9.8027 -9.7321 2.2564 3.5550 3.6288 4.2112 4.4193 4.8098 5.1165 5.5004 5.9295 5.9984 6.4659 6.6710 7.1945 7.5013 7.9316 8.3557 8.4202 8.7375 8.9090 9.0364 9.1949 9.2985 9.4795 9.5419 9.7827 9.8797 10.1211 10.1786 21.7097 21.8669 22.0417 22.5534 22.8519 22.9956 23.4541 23.6909 23.8361 24.1195 24.2417 24.5978 24.8184 24.9321 24.9756 25.3869 25.5743 25.6916 25.9221 26.1646 26.2913 26.6393 26.7192 26.9465 27.0692 27.2251 27.4550 27.7206 27.7523 28.0455 28.2186 28.3981 28.5764 28.8237 29.2490 29.4371 29.7442 29.9244 30.2088 30.5668 31.0221 31.1314 31.2147 31.3327 31.4362 31.8326 32.2594 32.3559 32.4963 32.7587 32.8909 33.3064 33.4587 33.5878 33.6810 34.0978 34.4089 34.8590 35.3876 35.7147 36.0524 36.8716 37.1014 37.6546 38.0139 38.9077 39.3927 39.6815 39.9252 41.5273 46.3238 47.0771 47.4340 47.9910 48.0963 48.1985 48.2072 48.2156 48.2409 48.3166 48.3439 48.3887 48.4476 48.4894 48.4964 48.5472 48.5861 48.6161 48.7107 48.7408 48.7802 48.8007 48.8057 48.8572 48.8704 48.8945 48.9093 48.9667 48.9935 49.1154 49.1925 49.2778 49.3603 49.4102 49.4768 49.5418 50.0622 50.4980 50.6819 51.1744 51.3962 51.7526 52.4495 52.7012 52.8786 53.2535 53.5154 53.7611 53.9629 54.3579 54.5691 55.0170 55.1461 55.7600 56.0650 56.3973 67.2647 67.9413 68.0438 68.5866 68.6774 68.9421 69.3804 69.4469 69.6208 69.7663 69.8636 71.1288 71.5849 71.8975 73.0660 73.8802 74.1824 74.3392 74.5113 74.9133 75.0780 75.1744 75.2125 75.4383 75.7479 75.8235 75.8837 76.0961 686.8876 688.4621 689.4588 689.9183 691.6373 691.9787 693.6566 694.6484 694.8475 695.5578 695.7434 696.5016 696.8852 697.1310 -0.0000000 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.917934 0.459296 0.457366 -0.915275 0.457726 -0.932526 0.457907 0.457645 0.462718 -0.948885 0.457044 -0.912787 0.458006 -0.898260 0.474526 0.469426 -0.946761 0.461606 0.460873 -0.932135 0.450274 0.454321 -0.900017 0.469645 0.471269 -0.882399 0.469621 0.474158 -0.936082 0.457347 0.452085 -0.920797 0.451330 0.461278 -0.915496 0.458897 0.460221 -0.932131 0.457941 0.456972 0.460244 0.451744 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9179 0.5407 0.5426 8.9153 0.5423 8.9325 0.5421 0.5424 0.5373 8.9489 0.5430 8.9128 0.5420 8.8983 0.5255 0.5306 8.9468 0.5384 0.5391 8.9321 0.5497 0.5457 8.9000 0.5304 0.5287 8.8824 0.5304 0.5258 8.9361 0.5427 0.5479 8.9208 0.5487 0.5387 8.9155 0.5411 0.5398 8.9321 0.5421 0.5430 0.5398 0.5483 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9179 0.4593 0.4574 -0.9153 0.4577 -0.9325 0.4579 0.4576 0.4627 -0.9489 0.4570 -0.9128 0.4580 -0.8983 0.4745 0.4694 -0.9468 0.4616 0.4609 -0.9321 0.4503 0.4543 -0.9000 0.4696 0.4713 -0.8824 0.4696 0.4742 -0.9361 0.4573 0.4521 -0.9208 0.4513 0.4613 -0.9155 0.4589 0.4602 -0.9321 0.4579 0.4570 0.4602 0.4517 1.6264 0.8113 0.7754 1.6267 0.7746 1.6571 0.8168 0.8185 0.8097 1.5969 0.8132 1.6267 0.8150 1.6933 0.8001 0.7640 1.6276 0.8154 0.8095 1.6135 0.8251 0.8067 1.6862 0.7641 0.8045 1.6988 0.7922 0.7610 1.6135 0.8148 0.8153 1.6199 0.7876 0.8158 1.6302 0.8189 0.7754 1.6411 0.8165 0.8216 0.8066 0.7938 1.6264 0.8113 0.7754 1.6267 0.7746 1.6571 0.8168 0.8185 0.8097 1.5969 0.8132 1.6267 0.8150 1.6933 0.8001 0.7640 1.6276 0.8154 0.8095 1.6135 0.8251 0.8067 1.6862 0.7641 0.8045 1.6988 0.7922 0.7610 1.6135 0.8148 0.8153 1.6199 0.7876 0.8158 1.6302 0.8189 0.7754 1.6411 0.8165 0.8216 0.8066 0.7938 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1566 0.6509 0.7572 0.6887 0.1211 0.7767 0.7760 0.6592 0.1604 0.6527 0.6663 0.1417 0.1360 0.1544 0.1576 0.1420 0.6879 0.1612 0.1234 0.6711 0.1489 0.6234 0.7623 0.1722 0.6523 0.6630 0.1652 0.1421 0.6773 0.7223 0.1681 0.7623 0.6182 0.1840 0.6939 0.7593 0.1098 0.1069 0.6794 0.7045 0.7698 0.6531 0.6506 0.7686 0.6568 0.6965 0 38 0 39 0 41 1 9 1 13 2 11 3 4 3 7 3 17 5 6 5 8 5 12 5 29 6 37 7 31 8 13 9 10 9 33 10 22 11 12 11 20 13 14 13 15 14 34 16 17 16 18 16 39 18 22 19 20 19 21 19 35 22 23 22 24 24 28 25 26 25 27 25 30 25 40 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 40 -0.018866715 -1067.933535655448 -1.45338 -0.13732 -1.59070 0.96025 0.19356 1.15380 -1.03532 0.03648 -0.99884 2.20437 5.60307 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-.2685,-1.2177,-1.3286;.0551,-1.51,2.0657;4.1017,3.2901,.039;-3.9562,-2.6378,-.7893;-3.8945,-3.0055,-1.6763;1.4291,1.8346,.8763;1.2572,1.6358,-.0723;-3.1946,-3.0339,-.3076;1.4986,.9482,1.2923;-.8602,-1.8008,2.2371;-1.4011,-.9997,2.1037;4.0927,2.429,.4681;3.1521,2.287,.7062;1.6985,-.7437,1.8014;2.2149,-1.0946,1.0319;2.2791,-.8298,2.5646;-2.757,-.1974,-.898;-3.2886,-1.0253,-.9288;-2.6898,.0225,.0555;3.7238,.6831,-1.6603;3.962,1.2908,-.9296;2.8245,.9566,-1.8949;-2.3855,.4686,1.7368;-3.1849,.6461,2.2421;-1.9405,1.3457,1.6059;-1.718,2.3912,-1.6108;-2.2074,1.5552,-1.5447;-2.2317,2.9462,-2.2056;-1.1723,2.7741,1.1748;-.2338,2.4953,1.1652;-1.4148,2.7952,.2324;-1.7535,-3.6484,.4707;-1.1351,-3.597,-.2645;-1.4227,-2.9725,1.1084;3.0671,-1.6038,-.3322;3.3266,-.786,-.8182;2.405,-2.0183,-.8946;.8686,1.2262,-1.7532;.5256,.3133,-1.6231;-1.1829,-.877,-1.1867;.0661,1.7624,-1.8766;.0247,-1.4728,-.448; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1278.6728999541 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 1 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-05 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 COSX micro iterations for RIJONX calc off 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 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.113e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-.2685,-1.2177,-1.3286;.0551,-1.51,2.0657;4.1017,3.2901,.039;-3.9562,-2.6378,-.7893;-3.8945,-3.0055,-1.6763;1.4291,1.8346,.8763;1.2572,1.6358,-.0723;-3.1946,-3.0339,-.3076;1.4986,.9482,1.2923;-.8602,-1.8008,2.2371;-1.4011,-.9997,2.1037;4.0927,2.429,.4681;3.1521,2.287,.7062;1.6985,-.7437,1.8014;2.2149,-1.0946,1.0319;2.2791,-.8298,2.5646;-2.757,-.1974,-.898;-3.2886,-1.0253,-.9288;-2.6898,.0225,.0555;3.7238,.6831,-1.6603;3.962,1.2908,-.9296;2.8245,.9566,-1.8949;-2.3855,.4686,1.7368;-3.1849,.6461,2.2421;-1.9405,1.3457,1.6059;-1.718,2.3912,-1.6108;-2.2074,1.5552,-1.5447;-2.2317,2.9462,-2.2056;-1.1723,2.7741,1.1748;-.2338,2.4953,1.1652;-1.4148,2.7952,.2324;-1.7535,-3.6484,.4707;-1.1351,-3.597,-.2645;-1.4227,-2.9725,1.1084;3.0671,-1.6038,-.3322;3.3266,-.786,-.8182;2.405,-2.0183,-.8946;.8686,1.2262,-1.7532;.5256,.3133,-1.6231;-1.1829,-.877,-1.1867;.0661,1.7624,-1.8766;.0247,-1.4728,-.448; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 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 3024 GEPOL Volume 1616.0340 GEPOL Surface-area 1266.3181 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.04612667 1278.67289995 -2346.71902663 -4020.92675132 1674.20772469 -0.10608150 -2129.31788059 1061.27175391 2.00638326 69.999994258422 69.999994258422 139.999988516844 -70.148255049713 -6.260826955785 -76.409082005497 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 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