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:1.6597,2.7558,1.3834;.0834,2.4138,2.13;.9962,-1.9834,-2.9233;2.1024,-3.0941,.4429;1.3095,-3.3074,.9815;1.9508,-.3408,.9413;2.1734,-1.2809,.8047;2.7939,-3.6885,.7502;1.5276,-.0646,.0984;-.7791,2.1438,2.5148;-.7219,1.1738,2.5555;1.1666,-1.1343,-3.4007;.4235,-1.0425,-4.0053;-.5033,-.7144,2.1256;.4125,-.5533,1.7993;-1.0493,-.5863,1.3176;.5887,.42,-1.2944;.6972,1.3795,-1.4445;.8293,-.0595,-2.1228;-1.8083,-.2575,-.273;-2.2336,.5944,-.0603;-.9636,-.0045,-.7131;-.2762,-3.4068,1.749;-.3966,-3.9274,2.5496;-.4003,-2.4669,2.0142;-2.5188,2.3522,.5048;-1.8912,2.3124,1.2746;-3.3846,2.5242,.8894;-1.4449,4.4381,-.8671;-1.2126,5.0726,-.1769;-1.9113,3.7157,-.3866;-1.7535,-3.1234,-.6864;-1.9026,-2.1671,-.6278;-1.3663,-3.3511,.1755;.6904,-3.3921,-2.0136;1.2852,-3.344,-1.2445;-.2033,-3.2915,-1.6262;.8779,3.149,-1.2366;1.4571,3.6662,-1.8051;1.4272,2.9332,.4489;.0328,3.6589,-1.1643;2.0213,1.8618,1.3764; 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 1284.9223632015 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 3.166e-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 0.025 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:1.6597,2.7558,1.3834;.0834,2.4138,2.13;.9962,-1.9834,-2.9233;2.1024,-3.0941,.4429;1.3095,-3.3074,.9815;1.9508,-.3408,.9413;2.1734,-1.2809,.8047;2.7939,-3.6885,.7502;1.5276,-.0646,.0984;-.7791,2.1438,2.5148;-.7219,1.1738,2.5555;1.1666,-1.1343,-3.4007;.4235,-1.0425,-4.0053;-.5033,-.7144,2.1256;.4125,-.5533,1.7993;-1.0493,-.5863,1.3176;.5887,.42,-1.2944;.6972,1.3795,-1.4445;.8293,-.0595,-2.1228;-1.8083,-.2575,-.273;-2.2336,.5944,-.0603;-.9636,-.0045,-.7131;-.2762,-3.4068,1.749;-.3966,-3.9274,2.5496;-.4003,-2.4669,2.0142;-2.5188,2.3522,.5048;-1.8912,2.3124,1.2746;-3.3846,2.5242,.8894;-1.4449,4.4381,-.8671;-1.2126,5.0726,-.1769;-1.9113,3.7157,-.3866;-1.7535,-3.1234,-.6864;-1.9026,-2.1671,-.6278;-1.3663,-3.3511,.1755;.6904,-3.3921,-2.0136;1.2852,-3.344,-1.2445;-.2033,-3.2915,-1.6262;.8779,3.149,-1.2366;1.4571,3.6662,-1.8051;1.4272,2.9332,.4489;.0328,3.6589,-1.1643;2.0213,1.8618,1.3764; 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 3002 GEPOL Volume 1601.1830 GEPOL Surface-area 1224.8382 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05413565 1284.92236320 -2352.97649885 -4035.04217518 1682.06567633 -0.09408166 -2129.30563359 1061.25149794 2.00641001 70.000088818323 70.000088818323 140.000177636647 -70.146639589499 -6.265591797523 -76.412231387022 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 -530.3879 -530.3449 -530.3447 -530.3327 -530.1707 -530.0520 -530.0270 -530.0182 -530.0057 -529.9551 -529.9314 -529.9155 -529.8409 -529.8327 -30.6310 -30.5355 -30.3495 -30.2614 -30.1900 -30.1282 -30.0485 -29.9327 -29.8503 -29.7265 -29.6602 -29.5897 -29.4644 -29.2854 -16.4205 -16.2969 -16.1410 -16.1222 -16.0204 -15.9632 -15.8973 -15.8607 -15.8022 -15.7159 -15.6680 -15.6227 -15.6016 -15.5208 -13.4804 -13.1727 -13.1174 -12.8309 -12.7780 -12.6438 -12.4055 -12.3182 -12.1847 -12.0873 -11.9038 -11.7644 -11.6796 -11.1921 -10.2759 -10.2451 -10.1576 -10.1339 -10.0488 -10.0259 -9.9699 -9.9384 -9.9245 -9.8526 -9.8413 -9.7982 -9.7530 -9.7344 2.5515 3.4161 4.1021 4.2704 4.5148 4.7004 5.1832 5.4108 5.8822 6.0246 6.6047 6.7985 7.5735 7.9779 8.1009 8.4469 8.5801 8.7280 8.9694 9.0598 9.3154 9.4547 9.4876 9.5651 9.7439 10.0011 10.0912 10.1971 22.0288 22.3891 22.5144 22.5833 22.9016 23.0704 23.2509 23.5549 23.7538 24.1130 24.1975 24.6428 24.8116 24.8779 24.9586 25.2128 25.5998 25.8421 25.9227 26.2904 26.3145 26.5743 26.7073 26.9675 27.0783 27.2715 27.4034 27.6463 28.0635 28.2564 28.3110 28.3937 28.7026 28.9392 29.0966 29.6571 29.8344 30.3487 30.5505 30.8472 30.9866 31.0354 31.2857 31.5311 31.7864 32.0062 32.2048 32.4062 32.5334 32.6855 33.0569 33.2189 33.3865 33.4780 33.6375 33.7722 34.4767 34.8952 35.3778 36.2047 36.7003 37.7876 38.0852 38.4912 39.1297 39.3709 39.5726 39.8691 40.1939 40.9620 46.5094 47.3484 47.7594 47.9241 48.0944 48.1464 48.2184 48.2787 48.2971 48.3369 48.3811 48.4041 48.4622 48.4912 48.5465 48.5665 48.5942 48.6370 48.6526 48.7399 48.7659 48.7676 48.7956 48.8322 48.9129 48.9387 48.9778 49.0092 49.0438 49.0908 49.1411 49.2575 49.4173 49.4624 49.6621 49.8007 50.1440 50.3492 50.9756 51.3135 51.4140 52.2045 52.3687 52.8359 53.0442 53.1362 53.5962 53.7489 54.0445 54.2498 54.4940 54.9172 55.0561 55.1357 55.6510 57.3085 67.7885 67.9353 68.3977 68.8936 68.9644 69.4463 69.5878 69.7558 69.9383 70.1273 70.4114 71.0703 71.2620 72.6866 73.3301 73.8587 73.9426 74.2456 74.4072 74.7043 74.8923 74.9151 75.1527 75.3944 75.5680 75.6906 75.9479 76.1804 686.6503 688.3721 689.0599 690.7103 692.5513 693.3476 693.9007 694.7248 694.9905 695.2603 695.9732 696.0505 696.3621 697.3371 -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 -0.922620 0.452672 0.462482 -0.893442 0.469584 -0.946021 0.454779 0.469589 0.458466 -0.938534 0.447547 -0.918150 0.457646 -0.932566 0.451824 0.452877 -0.937013 0.470611 0.467456 -0.940200 0.459753 0.463364 -0.895541 0.472207 0.468857 -0.899646 0.469794 0.468448 -0.911282 0.460357 0.467110 -0.928628 0.454643 0.451765 -0.942703 0.450627 0.448041 -0.898141 0.471066 0.459798 0.471982 0.451145 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 8.9226 0.5473 0.5375 8.8934 0.5304 8.9460 0.5452 0.5304 0.5415 8.9385 0.5525 8.9182 0.5424 8.9326 0.5482 0.5471 8.9370 0.5294 0.5325 8.9402 0.5402 0.5366 8.8955 0.5278 0.5311 8.8996 0.5302 0.5316 8.9113 0.5396 0.5329 8.9286 0.5454 0.5482 8.9427 0.5494 0.5520 8.8981 0.5289 0.5402 0.5280 0.5489 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 -0.9226 0.4527 0.4625 -0.8934 0.4696 -0.9460 0.4548 0.4696 0.4585 -0.9385 0.4475 -0.9182 0.4576 -0.9326 0.4518 0.4529 -0.9370 0.4706 0.4675 -0.9402 0.4598 0.4634 -0.8955 0.4722 0.4689 -0.8996 0.4698 0.4684 -0.9113 0.4604 0.4671 -0.9286 0.4546 0.4518 -0.9427 0.4506 0.4480 -0.8981 0.4711 0.4598 0.4720 0.4511 1.6189 0.8233 0.8131 1.6901 0.8004 1.6115 0.8156 0.7651 0.8133 1.6058 0.8205 1.6255 0.7748 1.6475 0.8245 0.8219 1.6515 0.7994 0.8098 1.6359 0.8101 0.8089 1.6880 0.7630 0.8028 1.6904 0.8062 0.7653 1.6379 0.7727 0.8053 1.6117 0.8100 0.8151 1.5970 0.8180 0.8268 1.6904 0.7631 0.8128 0.8027 0.7996 1.6189 0.8233 0.8131 1.6901 0.8004 1.6115 0.8156 0.7651 0.8133 1.6058 0.8205 1.6255 0.7748 1.6475 0.8245 0.8219 1.6515 0.7994 0.8098 1.6359 0.8101 0.8089 1.6880 0.7630 0.8028 1.6904 0.8062 0.7653 1.6379 0.7727 0.8053 1.6117 0.8100 0.8151 1.5970 0.8180 0.8268 1.6904 0.7631 0.8128 0.8027 0.7996 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 0.1553 0.6759 0.7495 0.6691 0.6453 0.1682 0.6525 0.1236 0.7633 0.1166 0.1420 0.6896 0.6622 0.1629 0.1460 0.7049 0.1833 0.1133 0.7755 0.1747 0.6575 0.6625 0.1560 0.1539 0.6642 0.6315 0.1536 0.1298 0.6857 0.6512 0.1208 0.7608 0.6419 0.1068 0.6169 0.7642 0.1467 0.7728 0.6587 0.1750 0.7167 0.7075 0.1472 0.7018 0.6804 0.7612 0.1354 0.6261 0 1 0 39 0 41 1 9 2 11 2 34 3 4 3 6 3 7 3 35 4 22 5 6 5 8 5 14 8 16 9 10 9 26 10 13 11 12 11 18 13 14 13 15 13 24 15 19 16 17 16 18 16 21 17 37 19 20 19 21 20 25 22 23 22 24 22 33 25 26 25 27 25 30 28 29 28 30 28 40 31 32 31 33 31 36 34 35 34 36 37 38 37 39 37 40 -0.018834104 -1067.935400153598 -0.05985 -0.01255 -0.07240 0.49670 0.23479 0.73149 0.90283 -0.04030 0.86252 1.13325 2.88050 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:1.6608,2.76,1.3856;.0832,2.4148,2.1283;.9958,-1.9834,-2.9231;2.1035,-3.0954,.4424;1.3106,-3.3083,.981;1.9542,-.342,.9417;2.1744,-1.2823,.8048;2.7943,-3.6905,.7498;1.5308,-.0653,.0994;-.779,2.1451,2.5142;-.7211,1.1752,2.5554;1.1664,-1.1344,-3.4003;.4226,-1.0419,-4.0037;-.5021,-.7138,2.127;.4133,-.5527,1.8001;-1.0476,-.5855,1.3189;.5906,.4202,-1.2939;.6996,1.3798,-1.444;.8312,-.0593,-2.1224;-1.8077,-.2578,-.2739;-2.234,.5936,-.0608;-.9631,-.004,-.7134;-.277,-3.4064,1.7468;-.3972,-3.9277,2.5468;-.4012,-2.467,2.0129;-2.521,2.3501,.5055;-1.894,2.3106,1.2756;-3.3869,2.5233,.8893;-1.4441,4.431,-.8671;-1.2204,5.0746,-.1864;-1.909,3.7142,-.3794;-1.7566,-3.1223,-.6879;-1.904,-2.1658,-.6277;-1.3702,-3.3505,.1743;.6888,-3.393,-2.014;1.2826,-3.344,-1.2444;-.2043,-3.2897,-1.6257;.8792,3.1479,-1.2362;1.4569,3.6648,-1.8063;1.4282,2.9361,.451;.0342,3.6572,-1.1624;2.0241,1.8671,1.3772; 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 1284.8143561354 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 3.160e-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:1.6608,2.76,1.3856;.0832,2.4148,2.1283;.9958,-1.9834,-2.9231;2.1035,-3.0954,.4424;1.3106,-3.3083,.981;1.9542,-.342,.9417;2.1744,-1.2823,.8048;2.7943,-3.6905,.7498;1.5308,-.0653,.0994;-.779,2.1451,2.5142;-.7211,1.1752,2.5554;1.1664,-1.1344,-3.4003;.4226,-1.0419,-4.0037;-.5021,-.7138,2.127;.4133,-.5527,1.8001;-1.0476,-.5855,1.3189;.5906,.4202,-1.2939;.6996,1.3798,-1.444;.8312,-.0593,-2.1224;-1.8077,-.2578,-.2739;-2.234,.5936,-.0608;-.9631,-.004,-.7134;-.277,-3.4064,1.7468;-.3972,-3.9277,2.5468;-.4012,-2.467,2.0129;-2.521,2.3501,.5055;-1.894,2.3106,1.2756;-3.3869,2.5233,.8893;-1.4441,4.431,-.8671;-1.2204,5.0746,-.1864;-1.909,3.7142,-.3794;-1.7566,-3.1223,-.6879;-1.904,-2.1658,-.6277;-1.3702,-3.3505,.1743;.6888,-3.393,-2.014;1.2826,-3.344,-1.2444;-.2043,-3.2897,-1.6257;.8792,3.1479,-1.2362;1.4569,3.6648,-1.8063;1.4282,2.9361,.451;.0342,3.6572,-1.1624;2.0241,1.8671,1.3772; 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 3002 GEPOL Volume 1601.2301 GEPOL Surface-area 1225.0641 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05404993 1284.81435614 -2352.86840606 -4034.82520973 1681.95680367 -0.09417817 -2129.31893762 1061.26488769 2.00639724 70.000089786527 70.000089786527 140.000179573053 -70.148268715762 -6.265627779638 -76.413896495400 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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24.1154 24.1953 24.6443 24.8126 24.8783 24.9627 25.2162 25.6047 25.8450 25.9266 26.2943 26.3213 26.5794 26.7132 26.9677 27.0895 27.2750 27.4045 27.6521 28.0657 28.2550 28.3124 28.3986 28.7006 28.9383 29.0977 29.6618 29.8325 30.3483 30.5533 30.8456 30.9858 31.0264 31.2795 31.5350 31.7924 32.0128 32.2046 32.4117 32.5484 32.6817 33.0570 33.2187 33.3759 33.4685 33.6437 33.7635 34.4743 34.8906 35.3867 36.1937 36.6925 37.7792 38.0773 38.4877 39.1343 39.3727 39.5761 39.8740 40.1993 40.9629 46.5101 47.3487 47.7649 47.9228 48.0889 48.1450 48.2158 48.2756 48.2906 48.3347 48.3751 48.4004 48.4573 48.4886 48.5455 48.5650 48.5930 48.6390 48.6521 48.7333 48.7670 48.7700 48.7931 48.8327 48.9127 48.9392 48.9801 49.0059 49.0425 49.0856 49.1406 49.2580 49.4142 49.4627 49.6583 49.7972 50.1283 50.3516 50.9690 51.3144 51.4109 52.2043 52.3758 52.8389 53.0486 53.1343 53.5971 53.7474 54.0529 54.2494 54.4927 54.9252 55.0587 55.1359 55.6533 57.3147 67.8021 67.9469 68.4908 68.8904 68.9636 69.4580 69.6181 69.7551 69.9363 70.1343 70.4169 71.0706 71.2522 72.7017 73.3211 73.8530 73.9538 74.2484 74.4214 74.7173 74.8779 74.9060 75.1394 75.4220 75.5696 75.6860 75.9455 76.1904 686.6513 688.3887 689.0659 690.7072 692.5445 693.3421 693.8987 694.7303 695.0170 695.2567 695.9725 696.0512 696.3589 697.3280 -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 -0.922249 0.452641 0.462438 -0.893392 0.469564 -0.946037 0.454633 0.469592 0.458280 -0.938487 0.447540 -0.918078 0.457649 -0.932210 0.451717 0.452829 -0.937174 0.470575 0.467374 -0.940172 0.459825 0.463287 -0.895512 0.472183 0.468819 -0.899677 0.469911 0.468519 -0.911475 0.460353 0.467223 -0.928623 0.454619 0.451688 -0.942518 0.450537 0.447925 -0.898355 0.471035 0.459803 0.472293 0.451108 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 8.9222 0.5474 0.5376 8.8934 0.5304 8.9460 0.5454 0.5304 0.5417 8.9385 0.5525 8.9181 0.5424 8.9322 0.5483 0.5472 8.9372 0.5294 0.5326 8.9402 0.5402 0.5367 8.8955 0.5278 0.5312 8.8997 0.5301 0.5315 8.9115 0.5396 0.5328 8.9286 0.5454 0.5483 8.9425 0.5495 0.5521 8.8984 0.5290 0.5402 0.5277 0.5489 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 -0.9222 0.4526 0.4624 -0.8934 0.4696 -0.9460 0.4546 0.4696 0.4583 -0.9385 0.4475 -0.9181 0.4576 -0.9322 0.4517 0.4528 -0.9372 0.4706 0.4674 -0.9402 0.4598 0.4633 -0.8955 0.4722 0.4688 -0.8997 0.4699 0.4685 -0.9115 0.4604 0.4672 -0.9286 0.4546 0.4517 -0.9425 0.4505 0.4479 -0.8984 0.4710 0.4598 0.4723 0.4511 1.6193 0.8233 0.8132 1.6901 0.8003 1.6111 0.8157 0.7651 0.8135 1.6058 0.8204 1.6256 0.7747 1.6478 0.8246 0.8219 1.6512 0.7994 0.8098 1.6359 0.8100 0.8090 1.6880 0.7630 0.8028 1.6904 0.8060 0.7652 1.6374 0.7726 0.8053 1.6117 0.8101 0.8151 1.5972 0.8181 0.8269 1.6902 0.7631 0.8128 0.8024 0.7994 1.6193 0.8233 0.8132 1.6901 0.8003 1.6111 0.8157 0.7651 0.8135 1.6058 0.8204 1.6256 0.7747 1.6478 0.8246 0.8219 1.6512 0.7994 0.8098 1.6359 0.8100 0.8090 1.6880 0.7630 0.8028 1.6904 0.8060 0.7652 1.6374 0.7726 0.8053 1.6117 0.8101 0.8151 1.5972 0.8181 0.8269 1.6902 0.7631 0.8128 0.8024 0.7994 -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 0.1553 0.6760 0.7500 0.6691 0.6454 0.1681 0.6527 0.1236 0.7634 0.1166 0.1419 0.6898 0.6626 0.1626 0.1459 0.7051 0.1832 0.1132 0.7755 0.1746 0.6580 0.6629 0.1558 0.1536 0.6640 0.6317 0.1536 0.1301 0.6857 0.6513 0.1208 0.7608 0.6421 0.1067 0.6169 0.7641 0.1470 0.7729 0.6584 0.1750 0.7165 0.7077 0.1472 0.7020 0.6806 0.7613 0.1353 0.6258 0 1 0 39 0 41 1 9 2 11 2 34 3 4 3 6 3 7 3 35 4 22 5 6 5 8 5 14 8 16 9 10 9 26 10 13 11 12 11 18 13 14 13 15 13 24 15 19 16 17 16 18 16 21 17 37 19 20 19 21 20 25 22 23 22 24 22 33 25 26 25 27 25 30 28 29 28 30 28 40 31 32 31 33 31 36 34 35 34 36 37 38 37 39 37 40 -0.018827712 -1067.935416717123 -0.06918 -0.01419 -0.08337 0.51138 0.23749 0.74887 0.90331 -0.03833 0.86498 1.14715 2.91581 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:1.6608,2.76,1.3856;.0832,2.4148,2.1283;.9958,-1.9834,-2.9231;2.1035,-3.0954,.4424;1.3106,-3.3083,.981;1.9542,-.342,.9417;2.1744,-1.2823,.8048;2.7943,-3.6905,.7498;1.5308,-.0653,.0994;-.779,2.1451,2.5142;-.7211,1.1752,2.5554;1.1664,-1.1344,-3.4003;.4226,-1.0419,-4.0037;-.5021,-.7138,2.127;.4133,-.5527,1.8001;-1.0476,-.5855,1.3189;.5906,.4202,-1.2939;.6996,1.3798,-1.444;.8312,-.0593,-2.1224;-1.8077,-.2578,-.2739;-2.234,.5936,-.0608;-.9631,-.004,-.7134;-.277,-3.4064,1.7468;-.3972,-3.9277,2.5468;-.4012,-2.467,2.0129;-2.521,2.3501,.5055;-1.894,2.3106,1.2756;-3.3869,2.5233,.8893;-1.4441,4.431,-.8671;-1.2204,5.0746,-.1864;-1.909,3.7142,-.3794;-1.7566,-3.1223,-.6879;-1.904,-2.1658,-.6277;-1.3702,-3.3505,.1743;.6888,-3.393,-2.014;1.2826,-3.344,-1.2444;-.2043,-3.2897,-1.6257;.8792,3.1479,-1.2362;1.4569,3.6648,-1.8063;1.4282,2.9361,.451;.0342,3.6572,-1.1624;2.0241,1.8671,1.3772; 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 1284.8143561354 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 3.160e-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:1.6608,2.76,1.3856;.0832,2.4148,2.1283;.9958,-1.9834,-2.9231;2.1035,-3.0954,.4424;1.3106,-3.3083,.981;1.9542,-.342,.9417;2.1744,-1.2823,.8048;2.7943,-3.6905,.7498;1.5308,-.0653,.0994;-.779,2.1451,2.5142;-.7211,1.1752,2.5554;1.1664,-1.1344,-3.4003;.4226,-1.0419,-4.0037;-.5021,-.7138,2.127;.4133,-.5527,1.8001;-1.0476,-.5855,1.3189;.5906,.4202,-1.2939;.6996,1.3798,-1.444;.8312,-.0593,-2.1224;-1.8077,-.2578,-.2739;-2.234,.5936,-.0608;-.9631,-.004,-.7134;-.277,-3.4064,1.7468;-.3972,-3.9277,2.5468;-.4012,-2.467,2.0129;-2.521,2.3501,.5055;-1.894,2.3106,1.2756;-3.3869,2.5233,.8893;-1.4441,4.431,-.8671;-1.2204,5.0746,-.1864;-1.909,3.7142,-.3794;-1.7566,-3.1223,-.6879;-1.904,-2.1658,-.6277;-1.3702,-3.3505,.1743;.6888,-3.393,-2.014;1.2826,-3.344,-1.2444;-.2043,-3.2897,-1.6257;.8792,3.1479,-1.2362;1.4569,3.6648,-1.8063;1.4282,2.9361,.451;.0342,3.6572,-1.1624;2.0241,1.8671,1.3772; 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 3002 GEPOL Volume 1601.2301 GEPOL Surface-area 1225.0641 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05402011 1284.81435614 -2352.86837625 -4034.82361948 1681.95524324 -0.09417908 -2129.31692489 1061.26290478 2.00639909 70.000089787383 70.000089787383 140.000179574767 -70.148212063450 -6.265625764764 -76.413837828214 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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