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:.559,-1.5402,-.9325;.8268,-2.9345,1.9246;3.8504,-.9681,-.1628;-2.1147,-2.0633,-1.3065;-2.4333,-2.8892,-1.6839;2.1904,-.2686,2.5077;2.915,-.4047,1.8572;-2.2372,-2.1494,-.3249;1.7469,.5552,2.2232;.448,-2.0713,1.732;1.0983,-1.4022,2.0879;4.2054,-.6319,.6926;4.4676,.2712,.4932;.8267,1.9434,1.5343;.836,1.6639,.5827;1.3706,2.7373,1.5677;-3.6085,.2923,-1.363;-3.1325,-.5513,-1.4869;-3.6874,.3681,-.3923;3.2414,-1.4122,-1.7389;2.3028,-1.5807,-1.5407;3.2464,-.4954,-2.0822;-3.3857,.4852,1.4275;-4.1506,.7004,1.9694;-2.8118,1.2921,1.4293;-1.7255,2.1742,-1.5726;-2.4284,1.4742,-1.5783;-1.9258,2.7623,-2.3071;-1.8676,2.6829,1.2075;-.9501,2.4518,1.4466;-1.8588,2.6831,.233;-2.3338,-2.0869,1.363;-1.3899,-2.0406,1.6019;-2.6752,-1.1801,1.4873;3.0744,1.2889,-2.3991;2.8725,1.3856,-3.3376;2.2014,1.3356,-1.9548;.7316,1.1573,-1.0148;.624,.1759,-.9826;-.3397,-1.7845,-1.235;-.1271,1.5154,-1.3301;.5645,-1.762,.0258; 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 1281.7230222403 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 2.979e-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 0.013 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:.559,-1.5402,-.9325;.8268,-2.9345,1.9246;3.8504,-.9681,-.1628;-2.1147,-2.0633,-1.3065;-2.4333,-2.8892,-1.6839;2.1904,-.2686,2.5077;2.915,-.4047,1.8572;-2.2372,-2.1494,-.3249;1.7469,.5552,2.2232;.448,-2.0713,1.732;1.0983,-1.4022,2.0879;4.2054,-.6319,.6926;4.4676,.2712,.4932;.8267,1.9434,1.5343;.836,1.6639,.5827;1.3706,2.7373,1.5677;-3.6085,.2923,-1.363;-3.1325,-.5513,-1.4869;-3.6874,.3681,-.3923;3.2414,-1.4122,-1.7389;2.3028,-1.5807,-1.5407;3.2464,-.4954,-2.0822;-3.3857,.4852,1.4275;-4.1506,.7004,1.9694;-2.8118,1.2921,1.4293;-1.7255,2.1742,-1.5726;-2.4284,1.4742,-1.5783;-1.9258,2.7623,-2.3071;-1.8676,2.6829,1.2075;-.9501,2.4518,1.4466;-1.8588,2.6831,.233;-2.3338,-2.0869,1.363;-1.3899,-2.0406,1.6019;-2.6752,-1.1801,1.4873;3.0744,1.2889,-2.3991;2.8725,1.3856,-3.3376;2.2014,1.3356,-1.9548;.7316,1.1573,-1.0148;.624,.1759,-.9826;-.3397,-1.7845,-1.235;-.1271,1.5154,-1.3301;.5645,-1.762,.0258; 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 2971 GEPOL Volume 1599.5250 GEPOL Surface-area 1229.9222 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05442635 1281.72302224 -2349.77744859 -4028.45957106 1678.68212247 -0.09324507 -2129.34167086 1061.28724451 2.00637639 69.999999080867 69.999999080867 139.999998161734 -70.155041204504 -6.268724558814 -76.423765763319 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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24.0002 24.1825 24.4560 24.6247 24.7753 24.8549 25.1727 25.3551 25.6867 25.8213 25.9161 26.2361 26.3721 26.5181 26.8209 27.0738 27.1840 27.4199 27.8450 28.0509 28.1623 28.3398 28.7747 29.0994 29.3130 29.3957 29.4585 29.8619 30.0404 30.5478 30.7297 30.8352 31.0892 31.5859 31.6304 32.0339 32.0830 32.2499 32.4853 32.8536 32.8990 32.9805 33.0284 33.3667 33.8021 33.9776 34.0844 34.1240 34.2813 35.0071 35.2054 36.0160 36.3518 37.4575 37.9529 38.1916 38.4098 39.1355 39.8281 40.4953 40.5932 46.1644 47.2145 47.5988 47.9665 48.0381 48.1822 48.2281 48.2856 48.3236 48.3708 48.3909 48.4502 48.4659 48.5290 48.5756 48.5836 48.5999 48.6605 48.6674 48.7057 48.7759 48.8088 48.8309 48.8442 48.8629 48.9219 48.9918 49.0154 49.0682 49.1195 49.1586 49.2442 49.2946 49.4219 49.5542 49.9892 50.2488 50.7128 50.8654 51.2697 51.7994 52.3384 52.7678 52.9822 53.2807 53.4774 53.6760 53.7780 54.0046 54.3693 54.7652 55.0620 55.2799 55.5660 55.8044 56.0273 68.1585 68.3845 68.8443 69.1313 69.1706 69.5736 69.7715 69.9438 69.9729 70.0485 70.8792 71.0754 71.3776 72.7103 74.1647 74.3297 74.3688 74.5794 74.6692 74.9119 75.1287 75.2128 75.2823 75.4725 75.8116 75.9253 76.1535 76.6995 686.7466 688.1031 689.5499 691.4748 692.3878 692.7981 693.7536 694.8644 695.1621 695.8174 696.3231 696.4678 696.8748 697.3098 -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 -0.937107 0.466147 0.454167 -0.900178 0.468627 -0.953168 0.453865 0.466691 0.455833 -0.907068 0.474460 -0.916656 0.455073 -0.899039 0.474190 0.466899 -0.939530 0.455577 0.452714 -0.943294 0.455655 0.446300 -0.901255 0.467358 0.468773 -0.902479 0.469351 0.468992 -0.936134 0.454608 0.452606 -0.943915 0.458919 0.459421 -0.917066 0.456467 0.462402 -0.938724 0.469358 0.465745 0.471063 0.464354 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 8.9371 0.5339 0.5458 8.9002 0.5314 8.9532 0.5461 0.5333 0.5442 8.9071 0.5255 8.9167 0.5449 8.8990 0.5258 0.5331 8.9395 0.5444 0.5473 8.9433 0.5443 0.5537 8.9013 0.5326 0.5312 8.9025 0.5306 0.5310 8.9361 0.5454 0.5474 8.9439 0.5411 0.5406 8.9171 0.5435 0.5376 8.9387 0.5306 0.5343 0.5289 0.5356 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 -0.9371 0.4661 0.4542 -0.9002 0.4686 -0.9532 0.4539 0.4667 0.4558 -0.9071 0.4745 -0.9167 0.4551 -0.8990 0.4742 0.4669 -0.9395 0.4556 0.4527 -0.9433 0.4557 0.4463 -0.9013 0.4674 0.4688 -0.9025 0.4694 0.4690 -0.9361 0.4546 0.4526 -0.9439 0.4589 0.4594 -0.9171 0.4565 0.4624 -0.9387 0.4694 0.4657 0.4711 0.4644 1.6494 0.7667 0.8243 1.6876 0.7657 1.5934 0.8219 0.8085 0.8155 1.6770 0.8025 1.6198 0.7773 1.6905 0.7990 0.7665 1.6082 0.8152 0.8172 1.6004 0.8125 0.8279 1.6808 0.7662 0.8072 1.6820 0.8062 0.7654 1.6110 0.8165 0.8160 1.6021 0.8098 0.8108 1.6203 0.7764 0.8092 1.6555 0.8048 0.8068 0.8025 0.8090 1.6494 0.7667 0.8243 1.6876 0.7657 1.5934 0.8219 0.8085 0.8155 1.6770 0.8025 1.6198 0.7773 1.6905 0.7990 0.7665 1.6082 0.8152 0.8172 1.6004 0.8125 0.8279 1.6808 0.7662 0.8072 1.6820 0.8062 0.7654 1.6110 0.8165 0.8160 1.6021 0.8098 0.8108 1.6203 0.7764 0.8092 1.6555 0.8048 0.8068 0.8025 0.8090 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 0.1102 0.1641 0.6687 0.6500 0.7652 0.6560 0.1694 0.7638 0.6214 0.1269 0.1353 0.6657 0.6809 0.1971 0.1548 0.1809 0.1338 0.6032 0.1145 0.1534 0.7766 0.6234 0.7658 0.1268 0.1684 0.6895 0.6902 0.1822 0.1263 0.7009 0.6830 0.1442 0.7646 0.6277 0.1241 0.1770 0.6213 0.7629 0.1165 0.1434 0.6905 0.6978 0.6930 0.6855 0.7775 0.6690 0.1383 0.6344 0.6543 0 20 0 38 0 39 0 41 1 9 2 11 2 19 3 4 3 7 3 17 3 39 5 6 5 8 5 10 6 11 7 31 8 13 9 10 9 32 9 41 11 12 13 14 13 15 13 29 14 37 16 17 16 18 16 26 18 22 19 20 19 21 21 34 22 23 22 24 22 33 24 28 25 26 25 27 25 30 25 40 28 29 28 30 31 32 31 33 34 35 34 36 36 37 37 38 37 40 -0.018317541 -1067.935493197985 -1.42088 -0.39443 -1.81531 1.10730 0.14159 1.24889 -1.45120 -0.01968 -1.47088 2.64926 6.73388 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:.5607,-1.5418,-.9311;.8281,-2.936,1.9259;3.8517,-.9695,-.1634;-2.1147,-2.0636,-1.308;-2.4329,-2.8896,-1.6857;2.1933,-.2683,2.5099;2.9148,-.4046,1.8564;-2.2363,-2.1509,-.3268;1.7484,.5545,2.2249;.4494,-2.0723,1.7345;1.1002,-1.4036,2.0894;4.205,-.6325,.6919;4.4695,.2711,.4938;.8266,1.9416,1.5366;.836,1.6627,.585;1.3702,2.7358,1.5694;-3.6091,.2938,-1.3653;-3.1319,-.5492,-1.488;-3.6883,.3689,-.3947;3.2429,-1.4107,-1.7393;2.3042,-1.578,-1.5424;3.2487,-.4921,-2.0769;-3.3871,.4859,1.4261;-4.1518,.7016,1.9683;-2.8136,1.2929,1.4278;-1.726,2.1763,-1.5727;-2.4284,1.4763,-1.579;-1.924,2.7632,-2.3088;-1.8684,2.685,1.2089;-.9512,2.4512,1.4466;-1.8589,2.686,.2345;-2.3342,-2.087,1.3626;-1.3904,-2.0407,1.6014;-2.6756,-1.1804,1.4866;3.072,1.2891,-2.4088;2.8566,1.3717,-3.3429;2.2062,1.3456,-1.95;.7313,1.1566,-1.0142;.624,.1752,-.9821;-.3384,-1.786,-1.2322;-.1279,1.5146,-1.3279;.5656,-1.7632,.0274; 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 1281.3101623635 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 2.984e-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 0.013 sec Total time needed 0.027 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:.5607,-1.5418,-.9311;.8281,-2.936,1.9259;3.8517,-.9695,-.1634;-2.1147,-2.0636,-1.308;-2.4329,-2.8896,-1.6857;2.1933,-.2683,2.5099;2.9148,-.4046,1.8564;-2.2363,-2.1509,-.3268;1.7484,.5545,2.2249;.4494,-2.0723,1.7345;1.1002,-1.4036,2.0894;4.205,-.6325,.6919;4.4695,.2711,.4938;.8266,1.9416,1.5366;.836,1.6627,.585;1.3702,2.7358,1.5694;-3.6091,.2938,-1.3653;-3.1319,-.5492,-1.488;-3.6883,.3689,-.3947;3.2429,-1.4107,-1.7393;2.3042,-1.578,-1.5424;3.2487,-.4921,-2.0769;-3.3871,.4859,1.4261;-4.1518,.7016,1.9683;-2.8136,1.2929,1.4278;-1.726,2.1763,-1.5727;-2.4284,1.4763,-1.579;-1.924,2.7632,-2.3088;-1.8684,2.685,1.2089;-.9512,2.4512,1.4466;-1.8589,2.686,.2345;-2.3342,-2.087,1.3626;-1.3904,-2.0407,1.6014;-2.6756,-1.1804,1.4866;3.072,1.2891,-2.4088;2.8566,1.3717,-3.3429;2.2062,1.3456,-1.95;.7313,1.1566,-1.0142;.624,.1752,-.9821;-.3384,-1.786,-1.2322;-.1279,1.5146,-1.3279;.5656,-1.7632,.0274; 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 2970 GEPOL Volume 1599.5893 GEPOL Surface-area 1230.0881 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05431496 1281.31016236 -2349.36447732 -4027.60576145 1678.24128412 -0.09339812 -2129.34314396 1061.28882900 2.00637478 69.999994767641 69.999994767641 139.999989535282 -70.155368314033 -6.268549740340 -76.423918054372 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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69.9886 70.0530 70.8696 71.0750 71.3893 72.7107 74.1480 74.3132 74.3730 74.5691 74.6482 74.9158 75.1339 75.2115 75.2730 75.4562 75.7965 75.9269 76.1475 76.6662 686.7446 688.1030 689.5466 691.4588 692.3916 692.7901 693.7368 694.8510 695.1590 695.8253 696.3140 696.4566 696.8709 697.2902 -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 -0.936982 0.466167 0.454308 -0.900042 0.468648 -0.953196 0.453765 0.466670 0.455745 -0.906986 0.474289 -0.916777 0.455143 -0.898907 0.474080 0.466910 -0.939320 0.455483 0.452675 -0.943297 0.455597 0.446261 -0.901195 0.467334 0.468660 -0.902473 0.469290 0.468986 -0.935854 0.454494 0.452550 -0.943728 0.458844 0.459350 -0.916569 0.456584 0.462307 -0.938724 0.469170 0.465585 0.470904 0.464251 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 8.9370 0.5338 0.5457 8.9000 0.5314 8.9532 0.5462 0.5333 0.5443 8.9070 0.5257 8.9168 0.5449 8.8989 0.5259 0.5331 8.9393 0.5445 0.5473 8.9433 0.5444 0.5537 8.9012 0.5327 0.5313 8.9025 0.5307 0.5310 8.9359 0.5455 0.5475 8.9437 0.5412 0.5406 8.9166 0.5434 0.5377 8.9387 0.5308 0.5344 0.5291 0.5357 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 -0.9370 0.4662 0.4543 -0.9000 0.4686 -0.9532 0.4538 0.4667 0.4557 -0.9070 0.4743 -0.9168 0.4551 -0.8989 0.4741 0.4669 -0.9393 0.4555 0.4527 -0.9433 0.4556 0.4463 -0.9012 0.4673 0.4687 -0.9025 0.4693 0.4690 -0.9359 0.4545 0.4525 -0.9437 0.4588 0.4594 -0.9166 0.4566 0.4623 -0.9387 0.4692 0.4656 0.4709 0.4643 1.6494 0.7667 0.8243 1.6876 0.7657 1.5933 0.8220 0.8085 0.8156 1.6769 0.8028 1.6196 0.7773 1.6906 0.7991 0.7665 1.6084 0.8152 0.8172 1.6005 0.8125 0.8281 1.6807 0.7662 0.8073 1.6818 0.8063 0.7654 1.6113 0.8166 0.8159 1.6022 0.8098 0.8109 1.6213 0.7763 0.8093 1.6554 0.8051 0.8069 0.8027 0.8091 1.6494 0.7667 0.8243 1.6876 0.7657 1.5933 0.8220 0.8085 0.8156 1.6769 0.8028 1.6196 0.7773 1.6906 0.7991 0.7665 1.6084 0.8152 0.8172 1.6005 0.8125 0.8281 1.6807 0.7662 0.8073 1.6818 0.8063 0.7654 1.6113 0.8166 0.8159 1.6022 0.8098 0.8109 1.6213 0.7763 0.8093 1.6554 0.8051 0.8069 0.8027 0.8091 -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 0.1100 0.1638 0.6690 0.6503 0.7652 0.6557 0.1695 0.7638 0.6219 0.1266 0.1352 0.6658 0.6810 0.1969 0.1547 0.1804 0.1338 0.6037 0.1141 0.1533 0.7765 0.6237 0.7658 0.1266 0.1683 0.6898 0.6905 0.1820 0.1261 0.7012 0.6829 0.1444 0.7646 0.6280 0.1239 0.1768 0.6216 0.7629 0.1161 0.1434 0.6907 0.6982 0.6934 0.6858 0.7773 0.6698 0.1376 0.6348 0.6545 0 20 0 38 0 39 0 41 1 9 2 11 2 19 3 4 3 7 3 17 3 39 5 6 5 8 5 10 6 11 7 31 8 13 9 10 9 32 9 41 11 12 13 14 13 15 13 29 14 37 16 17 16 18 16 26 18 22 19 20 19 21 21 34 22 23 22 24 22 33 24 28 25 26 25 27 25 30 25 40 28 29 28 30 31 32 31 33 34 35 34 36 36 37 37 38 37 40 -0.018307851 -1067.935498592900 -1.42214 -0.39504 -1.81718 1.10153 0.14151 1.24304 -1.43626 -0.02273 -1.45899 2.64120 6.71340 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:.5607,-1.5418,-.9311;.8281,-2.936,1.9259;3.8517,-.9695,-.1634;-2.1147,-2.0636,-1.308;-2.4329,-2.8896,-1.6857;2.1933,-.2683,2.5099;2.9148,-.4046,1.8564;-2.2363,-2.1509,-.3268;1.7484,.5545,2.2249;.4494,-2.0723,1.7345;1.1002,-1.4036,2.0894;4.205,-.6325,.6919;4.4695,.2711,.4938;.8266,1.9416,1.5366;.836,1.6627,.585;1.3702,2.7358,1.5694;-3.6091,.2938,-1.3653;-3.1319,-.5492,-1.488;-3.6883,.3689,-.3947;3.2429,-1.4107,-1.7393;2.3042,-1.578,-1.5424;3.2487,-.4921,-2.0769;-3.3871,.4859,1.4261;-4.1518,.7016,1.9683;-2.8136,1.2929,1.4278;-1.726,2.1763,-1.5727;-2.4284,1.4763,-1.579;-1.924,2.7632,-2.3088;-1.8684,2.685,1.2089;-.9512,2.4512,1.4466;-1.8589,2.686,.2345;-2.3342,-2.087,1.3626;-1.3904,-2.0407,1.6014;-2.6756,-1.1804,1.4866;3.072,1.2891,-2.4088;2.8566,1.3717,-3.3429;2.2062,1.3456,-1.95;.7313,1.1566,-1.0142;.624,.1752,-.9821;-.3384,-1.786,-1.2322;-.1279,1.5146,-1.3279;.5656,-1.7632,.0274; 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 1281.3101623635 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 2.984e-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 0.027 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:.5607,-1.5418,-.9311;.8281,-2.936,1.9259;3.8517,-.9695,-.1634;-2.1147,-2.0636,-1.308;-2.4329,-2.8896,-1.6857;2.1933,-.2683,2.5099;2.9148,-.4046,1.8564;-2.2363,-2.1509,-.3268;1.7484,.5545,2.2249;.4494,-2.0723,1.7345;1.1002,-1.4036,2.0894;4.205,-.6325,.6919;4.4695,.2711,.4938;.8266,1.9416,1.5366;.836,1.6627,.585;1.3702,2.7358,1.5694;-3.6091,.2938,-1.3653;-3.1319,-.5492,-1.488;-3.6883,.3689,-.3947;3.2429,-1.4107,-1.7393;2.3042,-1.578,-1.5424;3.2487,-.4921,-2.0769;-3.3871,.4859,1.4261;-4.1518,.7016,1.9683;-2.8136,1.2929,1.4278;-1.726,2.1763,-1.5727;-2.4284,1.4763,-1.579;-1.924,2.7632,-2.3088;-1.8684,2.685,1.2089;-.9512,2.4512,1.4466;-1.8589,2.686,.2345;-2.3342,-2.087,1.3626;-1.3904,-2.0407,1.6014;-2.6756,-1.1804,1.4866;3.072,1.2891,-2.4088;2.8566,1.3717,-3.3429;2.2062,1.3456,-1.95;.7313,1.1566,-1.0142;.624,.1752,-.9821;-.3384,-1.786,-1.2322;-.1279,1.5146,-1.3279;.5656,-1.7632,.0274; 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 2970 GEPOL Volume 1599.5893 GEPOL Surface-area 1230.0881 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05433201 1281.31016236 -2349.36449437 -4027.60686922 1678.24237485 -0.09339824 -2129.34417905 1061.28984705 2.00637383 69.999994768516 69.999994768516 139.999989537033 -70.155398093508 -6.268550890771 -76.423948984279 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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