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 42 43 44 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 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 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:3.129,2.9386,-.114;-1.7875,3.133,.2531;.0959,2.4503,-.5067;3.5004,-.8546,.1522;4.4562,-.9462,.0832;2.6637,.7991,-1.8073;2.8687,1.6146,-1.3017;3.2314,-.2976,-.6214;1.7018,.6999,-1.7071;-2.7292,2.8849,.3732;-3.2138,3.7097,.4746;-.0491,3.2895,-.0441;.304,3.1303,.8387;-2.697,.9328,-1.6822;-2.8233,1.685,-1.0776;-3.053,.1692,-1.1828;-1.8479,-3.186,-.3856;-1.2572,-2.8859,-1.1021;-1.2803,-3.1277,.4062;-2.6978,.5888,1.9922;-2.7694,1.4416,1.5254;-3.0525,-.0602,1.3552;-3.5092,-1.1387,-.0582;-4.4085,-1.4726,-.1314;-2.9126,-1.9223,-.1843;1.9903,-3.1299,-.2126;2.5895,-2.3678,-.0759;1.4326,-2.8634,-.9667;-.0864,.4172,-1.1538;-1.0215,.6281,-1.3973;-.0945,.2554,-.1787;.0738,-2.72,1.5995;.2209,-3.2353,2.3987;.8372,-2.9184,.9979;-.0785,.0375,1.5314;.0006,-.932,1.6432;-1.0103,.2563,1.7705;.132,-2.1434,-2.065;.075,-1.2,-1.7882;.1859,-2.1357,-3.0255;2.5229,1.1443,1.8936;2.951,.4101,1.4161;2.8941,2.3722,.6546;1.5782,.9173,1.8449;2.3291,3.4527,-.2723; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1469.6670761478 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 3.129e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.031 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:3.129,2.9386,-.114;-1.7875,3.133,.2531;.0959,2.4503,-.5067;3.5004,-.8546,.1522;4.4562,-.9462,.0832;2.6637,.7991,-1.8073;2.8687,1.6146,-1.3017;3.2314,-.2976,-.6214;1.7018,.6999,-1.7071;-2.7292,2.8849,.3732;-3.2138,3.7097,.4746;-.0491,3.2895,-.0441;.304,3.1303,.8387;-2.697,.9328,-1.6822;-2.8233,1.685,-1.0776;-3.053,.1692,-1.1828;-1.8479,-3.186,-.3856;-1.2572,-2.8859,-1.1021;-1.2803,-3.1277,.4062;-2.6978,.5888,1.9922;-2.7694,1.4416,1.5254;-3.0525,-.0602,1.3552;-3.5092,-1.1387,-.0582;-4.4085,-1.4726,-.1314;-2.9126,-1.9223,-.1843;1.9903,-3.1299,-.2126;2.5895,-2.3678,-.0759;1.4326,-2.8634,-.9667;-.0864,.4172,-1.1538;-1.0215,.6281,-1.3973;-.0945,.2554,-.1787;.0738,-2.72,1.5995;.2209,-3.2353,2.3987;.8372,-2.9184,.9979;-.0785,.0375,1.5314;.0006,-.932,1.6432;-1.0103,.2563,1.7705;.132,-2.1434,-2.065;.075,-1.2,-1.7882;.1859,-2.1357,-3.0255;2.5229,1.1443,1.8936;2.951,.4101,1.4161;2.8941,2.3722,.6546;1.5782,.9173,1.8449;2.3291,3.4527,-.2723; 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 3209 GEPOL Volume 1721.9105 GEPOL Surface-area 1310.1195 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -1144.34591727 1469.66707615 -2614.01299342 -4507.86075348 1893.84776007 -0.10167366 -2281.39120075 1137.04528348 2.00642071 74.999979804700 74.999979804700 149.999959609400 -75.153586807645 -6.711997087190 -81.865583894834 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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3.6347 4.3204 4.3902 4.5726 5.2864 5.3151 5.9567 6.4318 6.4768 6.5600 6.6957 7.1740 7.6444 8.0558 8.3386 8.5686 8.7397 8.9303 9.1399 9.2322 9.2522 9.4133 9.5058 9.7379 9.8223 9.8717 10.0503 10.1830 21.7432 22.1926 22.4936 22.7457 22.7771 23.0180 23.1972 23.3973 23.6762 23.9596 24.0386 24.1969 24.3409 24.5982 24.9725 25.0281 25.1510 25.3676 25.6449 25.7753 25.9898 26.0593 26.4213 26.4966 26.7530 27.0806 27.1380 27.3549 27.5867 27.9246 28.1027 28.2168 28.4555 28.7724 28.9452 29.1424 29.3135 29.4918 29.8855 30.0169 30.2448 30.3391 30.6327 30.9335 31.1059 31.1344 31.5446 31.7043 31.9999 32.1665 32.3569 32.5500 32.8535 33.1402 33.2213 33.3559 33.4985 33.5910 34.1099 34.2398 34.5315 35.0674 35.6400 36.1948 36.2865 37.2681 37.4770 37.8027 38.3132 38.4461 39.4590 39.6325 40.2196 40.3839 40.9256 46.4458 47.3658 47.4135 47.4996 47.9717 48.1497 48.1861 48.2328 48.3171 48.3605 48.3754 48.4096 48.4178 48.4855 48.4987 48.5216 48.5548 48.5669 48.6134 48.6222 48.6523 48.6732 48.7580 48.7785 48.8298 48.8368 48.9030 48.9342 48.9518 48.9829 49.0474 49.0910 49.1087 49.2606 49.3296 49.3643 49.5227 49.6053 49.9335 50.4501 50.5921 50.7006 51.2725 52.2824 52.7077 52.8688 53.2151 53.3457 53.7588 53.8916 53.9554 54.2008 54.3961 54.4436 54.6966 55.0813 55.3599 55.8048 56.1551 56.4989 65.6634 67.9544 68.4814 68.9895 69.0461 69.2134 69.3982 69.5764 69.6142 69.9736 70.0617 70.4025 70.6235 71.6954 72.3987 73.0944 73.8328 74.1254 74.2781 74.4055 74.5974 74.7290 74.7765 74.9150 74.9983 75.2765 75.3565 75.8651 76.2237 76.4622 686.9384 688.3267 688.8226 689.8494 691.2761 693.0223 693.5277 694.0911 694.3653 695.0811 695.9680 696.0908 696.3930 696.6603 697.3793 -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 42 43 44 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 O H H H H -0.918643 0.468194 0.456177 -0.896540 0.468347 -0.940238 0.449276 0.465043 0.458064 -0.896120 0.470394 -0.876823 0.469975 -0.940848 0.450488 0.456458 -0.936663 0.455664 0.455275 -0.941435 0.453823 0.454204 -0.903873 0.467011 0.472162 -0.944380 0.457860 0.453600 -0.938031 0.463189 0.463439 -0.900946 0.468544 0.467633 -0.939146 0.461648 0.459250 -0.898796 0.471643 0.469321 -0.937976 0.449738 0.451980 0.455404 0.446653 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 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 O H H H H 8.9186 0.5318 0.5438 8.8965 0.5317 8.9402 0.5507 0.5350 0.5419 8.8961 0.5296 8.8768 0.5300 8.9408 0.5495 0.5435 8.9367 0.5443 0.5447 8.9414 0.5462 0.5458 8.9039 0.5330 0.5278 8.9444 0.5421 0.5464 8.9380 0.5368 0.5366 8.9009 0.5315 0.5324 8.9391 0.5384 0.5407 8.8988 0.5284 0.5307 8.9380 0.5503 0.5480 0.5446 0.5533 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 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9186 0.4682 0.4562 -0.8965 0.4683 -0.9402 0.4493 0.4650 0.4581 -0.8961 0.4704 -0.8768 0.4700 -0.9408 0.4505 0.4565 -0.9367 0.4557 0.4553 -0.9414 0.4538 0.4542 -0.9039 0.4670 0.4722 -0.9444 0.4579 0.4536 -0.9380 0.4632 0.4634 -0.9009 0.4685 0.4676 -0.9391 0.4616 0.4593 -0.8988 0.4716 0.4693 -0.9380 0.4497 0.4520 0.4554 0.4467 1.6190 0.8018 0.8071 1.6901 0.7653 1.6062 0.8263 0.8110 0.8075 1.6845 0.7645 1.6874 0.7676 1.6064 0.8178 0.8159 1.6127 0.8139 0.8145 1.6045 0.8158 0.8164 1.6804 0.7665 0.8039 1.6024 0.8146 0.8151 1.6620 0.8161 0.8119 1.6841 0.7658 0.8071 1.6434 0.8102 0.8189 1.6849 0.8009 0.7653 1.6032 0.8190 0.8238 0.8128 0.8010 1.6190 0.8018 0.8071 1.6901 0.7653 1.6062 0.8263 0.8110 0.8075 1.6845 0.7645 1.6874 0.7676 1.6064 0.8178 0.8159 1.6127 0.8139 0.8145 1.6045 0.8158 0.8164 1.6804 0.7665 0.8039 1.6024 0.8146 0.8151 1.6620 0.8161 0.8119 1.6841 0.7658 0.8071 1.6434 0.8102 0.8189 1.6849 0.8009 0.7653 1.6032 0.8190 0.8238 0.8128 0.8010 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 0.0000 0.0000 0.0000 0.1516 0.6680 0.7593 0.6545 0.1442 0.7146 0.7643 0.6275 0.1360 0.1218 0.6742 0.1785 0.7059 0.7619 0.1142 0.1196 0.7574 0.7026 0.6795 0.1783 0.1345 0.6924 0.6914 0.1827 0.1222 0.1241 0.6957 0.6918 0.1729 0.1224 0.7645 0.6187 0.6785 0.6946 0.1835 0.1200 0.6323 0.6360 0.1513 0.1673 0.7634 0.6207 0.1377 0.6687 0.6432 0.1059 0.6412 0.7629 0.6979 0.1527 0.7056 0 6 0 42 0 44 1 9 1 11 2 11 3 4 3 7 3 26 3 41 5 6 5 7 5 8 9 10 9 14 9 20 11 12 13 14 13 15 13 29 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 36 21 22 22 23 22 24 25 26 25 27 25 33 27 37 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 42 40 43 -0.021417036 -1144.219438341176 -1.30393 -0.22297 -1.52690 0.20018 0.04737 0.24755 0.08635 -0.02032 0.06602 1.54824 3.93532 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 42 43 44 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 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 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:3.1281,2.9401,-.1102;-1.788,3.1339,.2536;.0992,2.452,-.5071;3.501,-.8541,.1505;4.4565,-.9472,.0791;2.6642,.8001,-1.8076;2.8686,1.6138,-1.2997;3.232,-.2963,-.6221;1.7023,.7006,-1.7085;-2.7291,2.8844,.3716;-3.2147,3.7088,.4711;-.0473,3.2902,-.043;.3036,3.1279,.8398;-2.6971,.9327,-1.684;-2.8245,1.6847,-1.0797;-3.0525,.1695,-1.1838;-1.8484,-3.1864,-.3835;-1.2583,-2.8866,-1.1003;-1.28,-3.1273,.4076;-2.6976,.5907,1.9916;-2.7703,1.4424,1.5235;-3.0506,-.0592,1.3546;-3.5083,-1.1376,-.0573;-4.4078,-1.4713,-.1289;-2.9123,-1.9218,-.1808;1.9919,-3.1294,-.214;2.5903,-2.3665,-.078;1.4325,-2.8618,-.9667;-.0868,.4164,-1.1549;-1.0219,.628,-1.398;-.0945,.2554,-.1798;.076,-2.7183,1.6;.2237,-3.2326,2.3998;.8358,-2.9221,.9956;-.0789,.037,1.531;-.0006,-.9326,1.6429;-1.0103,.2568,1.7705;.1313,-2.1448,-2.0647;.0756,-1.201,-1.7896;.1827,-2.1384,-3.0255;2.5187,1.1431,1.8978;2.9514,.4159,1.4133;2.8981,2.3694,.6562;1.575,.9119,1.845;2.3262,3.4505,-.266; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1469.6301308729 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 3.129e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:3.1281,2.9401,-.1102;-1.788,3.1339,.2536;.0992,2.452,-.5071;3.501,-.8541,.1505;4.4565,-.9472,.0791;2.6642,.8001,-1.8076;2.8686,1.6138,-1.2997;3.232,-.2963,-.6221;1.7023,.7006,-1.7085;-2.7291,2.8844,.3716;-3.2147,3.7088,.4711;-.0473,3.2902,-.043;.3036,3.1279,.8398;-2.6971,.9327,-1.684;-2.8245,1.6847,-1.0797;-3.0525,.1695,-1.1838;-1.8484,-3.1864,-.3835;-1.2583,-2.8866,-1.1003;-1.28,-3.1273,.4076;-2.6976,.5907,1.9916;-2.7703,1.4424,1.5235;-3.0506,-.0592,1.3546;-3.5083,-1.1376,-.0573;-4.4078,-1.4713,-.1289;-2.9123,-1.9218,-.1808;1.9919,-3.1294,-.214;2.5903,-2.3665,-.078;1.4325,-2.8618,-.9667;-.0868,.4164,-1.1549;-1.0219,.628,-1.398;-.0945,.2554,-.1798;.076,-2.7183,1.6;.2237,-3.2326,2.3998;.8358,-2.9221,.9956;-.0789,.037,1.531;-.0006,-.9326,1.6429;-1.0103,.2568,1.7705;.1313,-2.1448,-2.0647;.0756,-1.201,-1.7896;.1827,-2.1384,-3.0255;2.5187,1.1431,1.8978;2.9514,.4159,1.4133;2.8981,2.3694,.6562;1.575,.9119,1.845;2.3262,3.4505,-.266; 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 3207 GEPOL Volume 1721.9230 GEPOL Surface-area 1310.0319 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -1144.34591529 1469.63013087 -2613.97604616 -4507.77162685 1893.79558069 -0.10177200 -2281.39594155 1137.05002626 2.00641651 74.999979326571 74.999979326571 149.999958653142 -75.154095617623 -6.711976429358 -81.866072046981 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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1.6618 0.8162 0.8119 1.6842 0.7658 0.8072 1.6435 0.8101 0.8188 1.6849 0.8009 0.7653 1.6028 0.8191 0.8241 0.8130 0.8012 -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 0.0000 -0.0000 0.0000 0.1511 0.6685 0.7590 0.6550 0.1437 0.7150 0.7644 0.6275 0.1361 0.1214 0.6747 0.1785 0.7060 0.7618 0.1141 0.1197 0.7574 0.7027 0.6796 0.1783 0.1344 0.6926 0.6915 0.1826 0.1221 0.1239 0.6957 0.6916 0.1729 0.1226 0.7645 0.6188 0.6785 0.6945 0.1835 0.1201 0.6324 0.6363 0.1513 0.1671 0.7633 0.6208 0.1380 0.6682 0.6431 0.1066 0.6413 0.7629 0.6982 0.1525 0.7051 0 6 0 42 0 44 1 9 1 11 2 11 3 4 3 7 3 26 3 41 5 6 5 7 5 8 9 10 9 14 9 20 11 12 13 14 13 15 13 29 15 22 16 17 16 18 16 24 17 37 18 31 19 20 19 21 19 36 21 22 22 23 22 24 25 26 25 27 25 33 27 37 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 42 40 43 -0.021416717 -1144.219458146300 -1.30540 -0.22872 -1.53411 0.19060 0.04698 0.23758 0.07625 -0.02251 0.05374 1.55333 3.94825 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 42 43 44 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 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 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:3.1281,2.9401,-.1102;-1.788,3.1339,.2536;.0992,2.452,-.5071;3.501,-.8541,.1505;4.4565,-.9472,.0791;2.6642,.8001,-1.8076;2.8686,1.6138,-1.2997;3.232,-.2963,-.6221;1.7023,.7006,-1.7085;-2.7291,2.8844,.3716;-3.2147,3.7088,.4711;-.0473,3.2902,-.043;.3036,3.1279,.8398;-2.6971,.9327,-1.684;-2.8245,1.6847,-1.0797;-3.0525,.1695,-1.1838;-1.8484,-3.1864,-.3835;-1.2583,-2.8866,-1.1003;-1.28,-3.1273,.4076;-2.6976,.5907,1.9916;-2.7703,1.4424,1.5235;-3.0506,-.0592,1.3546;-3.5083,-1.1376,-.0573;-4.4078,-1.4713,-.1289;-2.9123,-1.9218,-.1808;1.9919,-3.1294,-.214;2.5903,-2.3665,-.078;1.4325,-2.8618,-.9667;-.0868,.4164,-1.1549;-1.0219,.628,-1.398;-.0945,.2554,-.1798;.076,-2.7183,1.6;.2237,-3.2326,2.3998;.8358,-2.9221,.9956;-.0789,.037,1.531;-.0006,-.9326,1.6429;-1.0103,.2568,1.7705;.1313,-2.1448,-2.0647;.0756,-1.201,-1.7896;.1827,-2.1384,-3.0255;2.5187,1.1431,1.8978;2.9514,.4159,1.4133;2.8981,2.3694,.6562;1.575,.9119,1.845;2.3262,3.4505,-.266; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1469.6301308729 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 3.129e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.031 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:3.1281,2.9401,-.1102;-1.788,3.1339,.2536;.0992,2.452,-.5071;3.501,-.8541,.1505;4.4565,-.9472,.0791;2.6642,.8001,-1.8076;2.8686,1.6138,-1.2997;3.232,-.2963,-.6221;1.7023,.7006,-1.7085;-2.7291,2.8844,.3716;-3.2147,3.7088,.4711;-.0473,3.2902,-.043;.3036,3.1279,.8398;-2.6971,.9327,-1.684;-2.8245,1.6847,-1.0797;-3.0525,.1695,-1.1838;-1.8484,-3.1864,-.3835;-1.2583,-2.8866,-1.1003;-1.28,-3.1273,.4076;-2.6976,.5907,1.9916;-2.7703,1.4424,1.5235;-3.0506,-.0592,1.3546;-3.5083,-1.1376,-.0573;-4.4078,-1.4713,-.1289;-2.9123,-1.9218,-.1808;1.9919,-3.1294,-.214;2.5903,-2.3665,-.078;1.4325,-2.8618,-.9667;-.0868,.4164,-1.1549;-1.0219,.628,-1.398;-.0945,.2554,-.1798;.076,-2.7183,1.6;.2237,-3.2326,2.3998;.8358,-2.9221,.9956;-.0789,.037,1.531;-.0006,-.9326,1.6429;-1.0103,.2568,1.7705;.1313,-2.1448,-2.0647;.0756,-1.201,-1.7896;.1827,-2.1384,-3.0255;2.5187,1.1431,1.8978;2.9514,.4159,1.4133;2.8981,2.3694,.6562;1.575,.9119,1.845;2.3262,3.4505,-.266; 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 3207 GEPOL Volume 1721.9230 GEPOL Surface-area 1310.0319 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34590482 1469.63013087 -2613.97603569 -4507.77093127 1893.79489558 -0.10177205 -2281.39523079 1137.04932597 2.00641712 74.999979324097 74.999979324097 149.999958648194 -75.154075450224 -6.711975712858 -81.866051163082 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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