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:-.5039,-1.2346,-.9899;1.746,-1.8434,.9101;3.9405,.2082,-2.4879;-3.084,-2.2187,-.7579;-3.4049,-3.0903,-1.0056;.508,.1211,2.9618;.7573,-.1299,3.8566;-3.0162,-2.22,.2298;1.2912,.6023,2.5895;.8284,-2.0336,1.1856;.6341,-1.3403,1.8451;3.273,.3152,-1.8032;2.3945,.2435,-2.2597;2.7063,1.1933,1.9086;3.0495,.3757,1.507;2.5684,1.7898,1.1423;-4.0903,.2338,-1.5316;-3.8454,-.6844,-1.2977;-3.9088,.296,-2.4745;3.3522,-1.1529,.4469;3.3656,-.6992,-.4276;4.1648,-1.6657,.4935;-2.156,.5037,2.3026;-1.2325,.4374,2.6106;-2.0693,.7992,1.3734;.0377,2.6708,-1.6576;-.6913,2.2174,-1.1753;-.3664,3.4041,-2.1319;-1.7548,1.1262,-.3626;-2.6173,.9565,-.8004;-1.2466,.3008,-.5388;-2.7171,-2.1018,1.8946;-1.8582,-2.5268,1.9813;-2.5297,-1.1447,2.0619;2.553,2.6997,-.4003;1.6465,2.783,-.7467;2.9344,1.9779,-.929;.8464,.2546,-2.8974;.3663,-.351,-2.3006;-1.3476,-1.7253,-1.0266;.5576,1.1409,-2.6111;-.0307,-1.5515,-.1802; 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 1284.4172050576 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 3.103e-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:-.5039,-1.2346,-.9899;1.746,-1.8434,.9101;3.9405,.2082,-2.4879;-3.084,-2.2187,-.7579;-3.4049,-3.0903,-1.0056;.508,.1211,2.9618;.7573,-.1299,3.8566;-3.0162,-2.22,.2298;1.2912,.6023,2.5895;.8284,-2.0336,1.1856;.6341,-1.3403,1.8451;3.273,.3152,-1.8032;2.3945,.2435,-2.2597;2.7063,1.1933,1.9086;3.0495,.3757,1.507;2.5684,1.7898,1.1423;-4.0903,.2338,-1.5316;-3.8454,-.6844,-1.2977;-3.9088,.296,-2.4745;3.3522,-1.1529,.4469;3.3656,-.6992,-.4276;4.1648,-1.6657,.4935;-2.156,.5037,2.3026;-1.2325,.4374,2.6106;-2.0693,.7992,1.3734;.0377,2.6708,-1.6576;-.6913,2.2174,-1.1753;-.3664,3.4041,-2.1319;-1.7548,1.1262,-.3626;-2.6173,.9565,-.8004;-1.2466,.3008,-.5388;-2.7171,-2.1018,1.8946;-1.8582,-2.5268,1.9813;-2.5297,-1.1447,2.0619;2.553,2.6997,-.4003;1.6465,2.783,-.7467;2.9344,1.9779,-.929;.8464,.2546,-2.8974;.3663,-.351,-2.3006;-1.3476,-1.7253,-1.0266;.5576,1.1409,-2.6111;-.0307,-1.5515,-.1802; 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 2953 GEPOL Volume 1603.3689 GEPOL Surface-area 1231.4685 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05194491 1284.41720506 -2352.46914997 -4034.41880896 1681.94965900 -0.09496587 -2129.33948086 1061.28753595 2.00637378 70.000069846388 70.000069846388 140.000139692776 -70.154800203257 -6.266694497110 -76.421494700367 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 -530.2913 -530.2883 -530.2792 -530.2615 -530.2267 -530.1330 -530.0995 -530.0413 -529.9684 -529.9286 -529.8706 -529.8357 -529.8319 -529.7614 -30.6046 -30.4809 -30.3576 -30.2933 -30.1314 -30.0725 -30.0299 -30.0159 -29.8173 -29.7250 -29.6990 -29.4943 -29.3853 -29.3646 -16.2971 -16.2750 -16.2345 -16.0995 -16.0608 -15.8992 -15.8520 -15.8452 -15.8358 -15.7401 -15.6805 -15.6572 -15.5707 -15.5370 -13.5323 -13.4428 -13.0881 -13.0179 -12.7313 -12.6221 -12.3929 -12.2707 -12.1943 -11.9433 -11.6885 -11.6396 -11.5784 -11.1585 -10.2334 -10.2033 -10.1865 -10.1408 -10.0930 -9.9851 -9.9617 -9.9395 -9.8971 -9.8951 -9.8339 -9.7911 -9.7597 -9.6907 2.6240 3.4913 3.7523 4.2316 4.6936 4.9374 5.1546 5.4571 5.8293 5.8985 6.7379 7.2494 7.4039 7.5346 7.9747 8.2663 8.6634 8.7596 9.0945 9.2802 9.3576 9.3823 9.6383 9.6911 9.8339 10.0655 10.1566 10.3155 21.7147 21.9890 22.3849 22.7947 22.8953 23.1100 23.2257 23.5592 23.6507 23.6608 24.1348 24.3826 24.7992 24.9026 25.0586 25.2234 25.4389 25.6599 25.8900 26.0059 26.2892 26.5533 26.7168 26.8221 27.0478 27.2144 27.4394 27.7111 27.9485 28.1626 28.2974 28.5790 28.7787 29.2808 29.5212 29.7540 30.1645 30.2230 30.4732 30.8668 30.9045 31.0410 31.2392 31.6334 31.7842 31.7989 32.0718 32.3352 32.4979 32.8115 32.9050 33.1677 33.4988 33.5457 33.9831 34.1648 34.3509 34.9426 35.1385 35.5415 35.8987 36.6481 37.1301 37.8274 38.6684 38.7689 39.0834 39.4654 39.9188 40.1346 46.6083 47.3033 47.7710 47.8941 48.0215 48.0918 48.1301 48.2260 48.3691 48.3760 48.4185 48.4553 48.4986 48.5183 48.5422 48.5709 48.6278 48.6730 48.6885 48.7300 48.7725 48.7870 48.8151 48.8577 48.8935 48.9212 48.9361 49.0041 49.0496 49.1257 49.1798 49.2246 49.3181 49.3390 49.5381 50.0296 50.6258 50.7893 51.0876 51.2074 51.6743 51.8587 52.8981 53.1155 53.2688 53.5082 53.6980 53.8443 54.1855 54.4008 54.5974 54.9289 55.3330 55.5387 55.9214 56.2360 68.0381 68.2572 68.5982 68.9085 69.1234 69.2572 69.7155 69.9486 70.0962 70.1642 70.5048 70.6686 71.1910 72.0013 73.6019 74.0558 74.2406 74.6364 74.7181 74.8814 75.0701 75.2304 75.4422 75.6263 75.7315 75.8011 75.8409 76.5614 686.9757 687.7912 689.8127 690.5127 692.3347 693.1630 693.6586 694.3638 694.9701 695.5180 696.0294 696.4478 696.7205 697.2680 -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 -0.940682 0.458154 0.469238 -0.900389 0.469419 -0.902783 0.465980 0.470994 0.471762 -0.944031 0.453003 -0.902524 0.471216 -0.945017 0.450218 0.451733 -0.909781 0.461676 0.459224 -0.899773 0.474335 0.468692 -0.949315 0.456771 0.453694 -0.899813 0.473793 0.468084 -0.929594 0.459220 0.460529 -0.919034 0.455045 0.458357 -0.938819 0.453566 0.448469 -0.939669 0.461760 0.460806 0.451398 0.464088 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 8.9407 0.5418 0.5308 8.9004 0.5306 8.9028 0.5340 0.5290 0.5282 8.9440 0.5470 8.9025 0.5288 8.9450 0.5498 0.5483 8.9098 0.5383 0.5408 8.8998 0.5257 0.5313 8.9493 0.5432 0.5463 8.8998 0.5262 0.5319 8.9296 0.5408 0.5395 8.9190 0.5450 0.5416 8.9388 0.5464 0.5515 8.9397 0.5382 0.5392 0.5486 0.5359 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 -0.9407 0.4582 0.4692 -0.9004 0.4694 -0.9028 0.4660 0.4710 0.4718 -0.9440 0.4530 -0.9025 0.4712 -0.9450 0.4502 0.4517 -0.9098 0.4617 0.4592 -0.8998 0.4743 0.4687 -0.9493 0.4568 0.4537 -0.8998 0.4738 0.4681 -0.9296 0.4592 0.4605 -0.9190 0.4550 0.4584 -0.9388 0.4536 0.4485 -0.9397 0.4618 0.4608 0.4514 0.4641 1.6415 0.8127 0.7650 1.6870 0.7651 1.6804 0.7669 0.8031 0.8046 1.6041 0.8188 1.6817 0.8042 1.5974 0.8186 0.8245 1.6327 0.8094 0.7735 1.6830 0.7972 0.7656 1.5974 0.8130 0.8186 1.6825 0.7967 0.7664 1.6615 0.8151 0.8133 1.6228 0.7813 0.8203 1.6004 0.8167 0.8188 1.6097 0.8088 0.8102 0.8189 0.8139 1.6415 0.8127 0.7650 1.6870 0.7651 1.6804 0.7669 0.8031 0.8046 1.6041 0.8188 1.6817 0.8042 1.5974 0.8186 0.8245 1.6327 0.8094 0.7735 1.6830 0.7972 0.7656 1.5974 0.8130 0.8186 1.6825 0.7967 0.7664 1.6615 0.8151 0.8133 1.6228 0.7813 0.8203 1.6004 0.8167 0.8188 1.6097 0.8088 0.8102 0.8189 0.8139 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 0.1214 0.6753 0.6308 0.6851 0.1259 0.7630 0.7626 0.6272 0.1290 0.1298 0.7656 0.6238 0.1301 0.1205 0.1721 0.1773 0.6851 0.1795 0.6177 0.1508 0.1111 0.1835 0.6992 0.6739 0.1168 0.1525 0.6784 0.7750 0.1516 0.6417 0.7634 0.6913 0.6801 0.1780 0.1385 0.6432 0.7639 0.1174 0.1224 0.1499 0.6642 0.6481 0.7713 0.6425 0.6999 0.7062 0.6858 0.6949 0 30 0 38 0 39 0 41 1 9 1 19 2 11 3 4 3 7 3 17 3 39 5 6 5 8 5 10 5 23 7 31 8 13 9 10 9 41 11 12 11 20 11 36 12 37 13 14 13 15 14 19 15 34 16 17 16 18 16 29 19 20 19 21 22 23 22 24 22 33 24 28 25 26 25 27 25 35 25 40 26 28 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 40 -0.018525126 -1067.934007853172 1.37677 0.01004 1.38682 -1.82600 -0.16990 -1.99590 -1.99080 -0.27730 -2.26810 3.32433 8.44976 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:-.504,-1.2336,-.9906;1.7463,-1.8438,.9102;3.9416,.2115,-2.486;-3.0851,-2.2194,-.7569;-3.4078,-3.0913,-1.0042;.5079,.1176,2.9617;.7566,-.1312,3.8572;-3.0161,-2.22,.2309;1.2904,.6004,2.5896;.8292,-2.0357,1.187;.6352,-1.342,1.8464;3.2728,.3175,-1.8023;2.3954,.2451,-2.2605;2.7052,1.1918,1.9089;3.0497,.3756,1.505;2.5648,1.7887,1.1429;-4.0899,.2348,-1.5309;-3.8459,-.6837,-1.2976;-3.91,.2965,-2.4741;3.3515,-1.1553,.4464;3.3651,-.6997,-.4269;4.1665,-1.6639,.4951;-2.1557,.5059,2.3034;-1.232,.4376,2.6109;-2.0684,.8006,1.3739;.0382,2.6708,-1.6589;-.6908,2.2169,-1.1773;-.3677,3.4017,-2.1345;-1.7532,1.1275,-.3619;-2.6164,.9568,-.799;-1.2451,.3023,-.54;-2.7169,-2.1006,1.8946;-1.8577,-2.5259,1.9808;-2.5306,-1.1435,2.0624;2.5512,2.7009,-.399;1.6462,2.7836,-.7495;2.9355,1.9812,-.9285;.8476,.2533,-2.8975;.3669,-.3517,-2.3001;-1.3479,-1.7238,-1.0271;.5564,1.1392,-2.6128;-.0289,-1.5548,-.1837; 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 1284.3392649278 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 3.103e-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:-.504,-1.2336,-.9906;1.7463,-1.8438,.9102;3.9416,.2115,-2.486;-3.0851,-2.2194,-.7569;-3.4078,-3.0913,-1.0042;.5079,.1176,2.9617;.7566,-.1312,3.8572;-3.0161,-2.22,.2309;1.2904,.6004,2.5896;.8292,-2.0357,1.187;.6352,-1.342,1.8464;3.2728,.3175,-1.8023;2.3954,.2451,-2.2605;2.7052,1.1918,1.9089;3.0497,.3756,1.505;2.5648,1.7887,1.1429;-4.0899,.2348,-1.5309;-3.8459,-.6837,-1.2976;-3.91,.2965,-2.4741;3.3515,-1.1553,.4464;3.3651,-.6997,-.4269;4.1665,-1.6639,.4951;-2.1557,.5059,2.3034;-1.232,.4376,2.6109;-2.0684,.8006,1.3739;.0382,2.6708,-1.6589;-.6908,2.2169,-1.1773;-.3677,3.4017,-2.1345;-1.7532,1.1275,-.3619;-2.6164,.9568,-.799;-1.2451,.3023,-.54;-2.7169,-2.1006,1.8946;-1.8577,-2.5259,1.9808;-2.5306,-1.1435,2.0624;2.5512,2.7009,-.399;1.6462,2.7836,-.7495;2.9355,1.9812,-.9285;.8476,.2533,-2.8975;.3669,-.3517,-2.3001;-1.3479,-1.7238,-1.0271;.5564,1.1392,-2.6128;-.0289,-1.5548,-.1837; 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 2954 GEPOL Volume 1603.5802 GEPOL Surface-area 1231.7165 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05196451 1284.33926493 -2352.39122944 -4034.26896578 1681.87773634 -0.09495610 -2129.33531655 1061.28335204 2.00637776 70.000069299823 70.000069299823 140.000138599646 -70.154171664678 -6.266615501877 -76.420787166555 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 -530.2953 -530.2876 -530.2777 -530.2605 -530.2279 -530.1366 -530.0992 -530.0423 -529.9714 -529.9312 -529.8677 -529.8400 -529.8315 -529.7590 -30.6038 -30.4789 -30.3589 -30.2926 -30.1312 -30.0725 -30.0317 -30.0130 -29.8182 -29.7221 -29.6990 -29.4930 -29.3847 -29.3655 -16.2941 -16.2748 -16.2331 -16.0987 -16.0614 -15.8984 -15.8483 -15.8447 -15.8342 -15.7387 -15.6775 -15.6511 -15.5669 -15.5334 -13.5354 -13.4428 -13.0888 -13.0160 -12.7335 -12.6261 -12.3917 -12.2709 -12.1939 -11.9433 -11.6895 -11.6400 -11.5801 -11.1588 -10.2327 -10.2041 -10.1856 -10.1406 -10.0928 -9.9868 -9.9627 -9.9406 -9.8988 -9.8963 -9.8325 -9.7909 -9.7591 -9.6893 2.6231 3.4900 3.7529 4.2315 4.6928 4.9378 5.1509 5.4536 5.8283 5.8980 6.7384 7.2479 7.4034 7.5305 7.9730 8.2639 8.6641 8.7578 9.0918 9.2828 9.3534 9.3818 9.6385 9.6892 9.8347 10.0620 10.1474 10.3088 21.7094 21.9906 22.3859 22.7951 22.8923 23.1118 23.2233 23.5585 23.6525 23.6619 24.1300 24.3836 24.7960 24.9022 25.0575 25.2235 25.4425 25.6600 25.8924 26.0075 26.2914 26.5528 26.7251 26.8215 27.0486 27.2206 27.4399 27.7126 27.9456 28.1632 28.2959 28.5835 28.7795 29.2859 29.5232 29.7611 30.1640 30.2202 30.4686 30.8716 30.9071 31.0370 31.2285 31.6332 31.7796 31.7970 32.0683 32.3390 32.4994 32.8087 32.8987 33.1672 33.4978 33.5391 33.9778 34.1700 34.3523 34.9326 35.1357 35.5412 35.8922 36.6491 37.1298 37.8245 38.6715 38.7670 39.0718 39.4574 39.9109 40.1305 46.6026 47.3018 47.7700 47.8932 48.0218 48.0928 48.1297 48.2282 48.3703 48.3739 48.4184 48.4550 48.4982 48.5185 48.5410 48.5714 48.6275 48.6732 48.6875 48.7290 48.7716 48.7867 48.8134 48.8578 48.8914 48.9227 48.9394 49.0054 49.0466 49.1253 49.1769 49.2226 49.3126 49.3348 49.5380 50.0332 50.6254 50.7917 51.0857 51.2143 51.6725 51.8614 52.8958 53.1150 53.2683 53.5071 53.6953 53.8484 54.1858 54.3954 54.5936 54.9316 55.3330 55.5410 55.9217 56.2367 68.0315 68.2517 68.5850 68.9103 69.1221 69.2660 69.7131 69.9448 70.0938 70.1706 70.5000 70.6763 71.1913 71.9852 73.5963 74.0490 74.2362 74.6360 74.7095 74.8777 75.0625 75.2133 75.4337 75.6205 75.7327 75.7986 75.8409 76.5210 686.9736 687.7867 689.8100 690.5121 692.3320 693.1639 693.6561 694.3611 694.9681 695.5195 696.0289 696.4442 696.7119 697.2589 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 -0.940275 0.458108 0.469147 -0.900576 0.469408 -0.902698 0.466019 0.470984 0.471815 -0.944375 0.452940 -0.902583 0.471209 -0.944842 0.450123 0.451736 -0.909670 0.461614 0.459241 -0.899656 0.474315 0.468755 -0.949380 0.456675 0.453645 -0.899842 0.473780 0.468036 -0.929519 0.459194 0.460594 -0.918905 0.455136 0.458318 -0.938865 0.453580 0.448425 -0.939617 0.461820 0.460858 0.451337 0.463991 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 8.9403 0.5419 0.5309 8.9006 0.5306 8.9027 0.5340 0.5290 0.5282 8.9444 0.5471 8.9026 0.5288 8.9448 0.5499 0.5483 8.9097 0.5384 0.5408 8.8997 0.5257 0.5312 8.9494 0.5433 0.5464 8.8998 0.5262 0.5320 8.9295 0.5408 0.5394 8.9189 0.5449 0.5417 8.9389 0.5464 0.5516 8.9396 0.5382 0.5391 0.5487 0.5360 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 -0.9403 0.4581 0.4691 -0.9006 0.4694 -0.9027 0.4660 0.4710 0.4718 -0.9444 0.4529 -0.9026 0.4712 -0.9448 0.4501 0.4517 -0.9097 0.4616 0.4592 -0.8997 0.4743 0.4688 -0.9494 0.4567 0.4536 -0.8998 0.4738 0.4680 -0.9295 0.4592 0.4606 -0.9189 0.4551 0.4583 -0.9389 0.4536 0.4484 -0.9396 0.4618 0.4609 0.4513 0.4640 1.6421 0.8127 0.7651 1.6867 0.7652 1.6806 0.7669 0.8030 0.8045 1.6036 0.8189 1.6816 0.8042 1.5977 0.8187 0.8244 1.6328 0.8095 0.7735 1.6831 0.7972 0.7656 1.5973 0.8131 0.8186 1.6824 0.7967 0.7664 1.6618 0.8151 0.8131 1.6230 0.7813 0.8203 1.6003 0.8167 0.8188 1.6098 0.8087 0.8102 0.8189 0.8140 1.6421 0.8127 0.7651 1.6867 0.7652 1.6806 0.7669 0.8030 0.8045 1.6036 0.8189 1.6816 0.8042 1.5977 0.8187 0.8244 1.6328 0.8095 0.7735 1.6831 0.7972 0.7656 1.5973 0.8131 0.8186 1.6824 0.7967 0.7664 1.6618 0.8151 0.8131 1.6230 0.7813 0.8203 1.6003 0.8167 0.8188 1.6098 0.8087 0.8102 0.8189 0.8140 -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 0.1565 0.1215 0.6754 0.6313 0.6851 0.1259 0.7631 0.7626 0.6271 0.1289 0.1297 0.7656 0.6237 0.1304 0.1206 0.1722 0.1773 0.6850 0.1791 0.6178 0.1507 0.1111 0.1835 0.6993 0.6740 0.1168 0.1523 0.6786 0.7750 0.1515 0.6418 0.7633 0.6914 0.6802 0.1779 0.1385 0.6431 0.7639 0.1175 0.1222 0.1500 0.6643 0.6482 0.7712 0.6427 0.6998 0.7064 0.6856 0.6951 0 30 0 38 0 39 0 41 1 9 1 19 2 11 3 4 3 7 3 17 3 39 5 6 5 8 5 10 5 23 7 31 8 13 9 10 9 41 11 12 11 20 11 36 12 37 13 14 13 15 14 19 15 34 16 17 16 18 16 29 19 20 19 21 22 23 22 24 22 33 24 28 25 26 25 27 25 35 25 40 26 28 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 40 -0.018521534 -1067.934041845790 1.37650 0.00968 1.38618 -1.82164 -0.16981 -1.99145 -2.00154 -0.27671 -2.27824 3.32833 8.45994 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:-.503,-1.2333,-.9936;1.7492,-1.8463,.911;3.9431,.2185,-2.4834;-3.0869,-2.2209,-.7548;-3.4128,-3.093,-1.0008;.5073,.109,2.9609;.7546,-.1371,3.8574;-3.0172,-2.2194,.2333;1.289,.5945,2.5896;.8324,-2.041,1.1879;.6389,-1.3482,1.8491;3.2733,.3233,-1.8006;2.3968,.2472,-2.2596;2.7011,1.1898,1.9085;3.0466,.3745,1.503;2.5596,1.7865,1.1422;-4.0894,.2372,-1.5287;-3.847,-.6816,-1.2959;-3.9113,.2977,-2.4723;3.3513,-1.1576,.4459;3.3643,-.7008,-.4263;4.1692,-1.6613,.4971;-2.1546,.5113,2.3043;-1.2309,.4395,2.6119;-2.0654,.8051,1.3746;.0392,2.6695,-1.6642;-.6882,2.2169,-1.1791;-.3707,3.3972,-2.1406;-1.7498,1.1293,-.3622;-2.6136,.9576,-.799;-1.2435,.3028,-.5404;-2.7159,-2.0976,1.8943;-1.857,-2.5242,1.9801;-2.5309,-1.1409,2.0629;2.547,2.706,-.398;1.6426,2.7847,-.7515;2.934,1.9867,-.926;.8506,.2491,-2.8995;.3691,-.3542,-2.3002;-1.3471,-1.7228,-1.0298;.5577,1.1347,-2.6162;-.0314,-1.5511,-.1837; 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 1284.1584531694 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 3.106e-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:-.503,-1.2333,-.9936;1.7492,-1.8463,.911;3.9431,.2185,-2.4834;-3.0869,-2.2209,-.7548;-3.4128,-3.093,-1.0008;.5073,.109,2.9609;.7546,-.1371,3.8574;-3.0172,-2.2194,.2333;1.289,.5945,2.5896;.8324,-2.041,1.1879;.6389,-1.3482,1.8491;3.2733,.3233,-1.8006;2.3968,.2472,-2.2596;2.7011,1.1898,1.9085;3.0466,.3745,1.503;2.5596,1.7865,1.1422;-4.0894,.2372,-1.5287;-3.847,-.6816,-1.2959;-3.9113,.2977,-2.4723;3.3513,-1.1576,.4459;3.3643,-.7008,-.4263;4.1692,-1.6613,.4971;-2.1546,.5113,2.3043;-1.2309,.4395,2.6119;-2.0654,.8051,1.3746;.0392,2.6695,-1.6642;-.6882,2.2169,-1.1791;-.3707,3.3972,-2.1406;-1.7498,1.1293,-.3622;-2.6136,.9576,-.799;-1.2435,.3028,-.5404;-2.7159,-2.0976,1.8943;-1.857,-2.5242,1.9801;-2.5309,-1.1409,2.0629;2.547,2.706,-.398;1.6426,2.7847,-.7515;2.934,1.9867,-.926;.8506,.2491,-2.8995;.3691,-.3542,-2.3002;-1.3471,-1.7228,-1.0298;.5577,1.1347,-2.6162;-.0314,-1.5511,-.1837; 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 2954 GEPOL Volume 1603.8889 GEPOL Surface-area 1232.1207 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05192754 1284.15845317 -2352.21038071 -4033.89662536 1681.68624465 -0.09508061 -2129.32921137 1061.27728383 2.00638348 70.000067791349 70.000067791349 140.000135582698 -70.153243730260 -6.266446425258 -76.419690155518 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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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 8.9395 0.5421 0.5310 8.9009 0.5308 8.9025 0.5339 0.5290 0.5281 8.9449 0.5472 8.9026 0.5289 8.9445 0.5499 0.5485 8.9094 0.5385 0.5407 8.8995 0.5257 0.5311 8.9494 0.5435 0.5465 8.8998 0.5262 0.5320 8.9293 0.5409 0.5394 8.9187 0.5446 0.5417 8.9390 0.5465 0.5517 8.9395 0.5381 0.5391 0.5488 0.5362 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 -0.9395 0.4579 0.4690 -0.9009 0.4692 -0.9025 0.4661 0.4710 0.4719 -0.9449 0.4528 -0.9026 0.4711 -0.9445 0.4501 0.4515 -0.9094 0.4615 0.4593 -0.8995 0.4743 0.4689 -0.9494 0.4565 0.4535 -0.8998 0.4738 0.4680 -0.9293 0.4591 0.4606 -0.9187 0.4554 0.4583 -0.9390 0.4535 0.4483 -0.9395 0.4619 0.4609 0.4512 0.4638 1.6430 0.8129 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0.1208 0.1723 0.1774 0.6847 0.1785 0.6178 0.1504 0.1110 0.1836 0.6993 0.6743 0.1168 0.1522 0.6790 0.7750 0.1514 0.6422 0.7632 0.6914 0.6805 0.1775 0.1383 0.6431 0.7640 0.1178 0.1219 0.1501 0.6643 0.6485 0.7709 0.6431 0.6996 0.7066 0.6854 0.6955 0 30 0 38 0 39 0 41 1 9 1 19 2 11 3 4 3 7 3 17 3 39 5 6 5 8 5 10 5 23 7 31 8 13 9 10 9 41 11 12 11 20 11 36 12 37 13 14 13 15 14 19 15 34 16 17 16 18 16 29 19 20 19 21 22 23 22 24 22 33 24 28 25 26 25 27 25 35 25 40 26 28 28 29 28 30 31 32 31 33 34 35 34 36 37 38 37 40 -0.018517152 -1067.934053724975 1.36703 0.00878 1.37581 -1.81879 -0.17002 -1.98881 -1.99196 -0.27503 -2.26699 3.31474 8.42539 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:-.503,-1.2333,-.9936;1.7492,-1.8463,.911;3.9431,.2185,-2.4834;-3.0869,-2.2209,-.7548;-3.4128,-3.093,-1.0008;.5073,.109,2.9609;.7546,-.1371,3.8574;-3.0172,-2.2194,.2333;1.289,.5945,2.5896;.8324,-2.041,1.1879;.6389,-1.3482,1.8491;3.2733,.3233,-1.8006;2.3968,.2472,-2.2596;2.7011,1.1898,1.9085;3.0466,.3745,1.503;2.5596,1.7865,1.1422;-4.0894,.2372,-1.5287;-3.847,-.6816,-1.2959;-3.9113,.2977,-2.4723;3.3513,-1.1576,.4459;3.3643,-.7008,-.4263;4.1692,-1.6613,.4971;-2.1546,.5113,2.3043;-1.2309,.4395,2.6119;-2.0654,.8051,1.3746;.0392,2.6695,-1.6642;-.6882,2.2169,-1.1791;-.3707,3.3972,-2.1406;-1.7498,1.1293,-.3622;-2.6136,.9576,-.799;-1.2435,.3028,-.5404;-2.7159,-2.0976,1.8943;-1.857,-2.5242,1.9801;-2.5309,-1.1409,2.0629;2.547,2.706,-.398;1.6426,2.7847,-.7515;2.934,1.9867,-.926;.8506,.2491,-2.8995;.3691,-.3542,-2.3002;-1.3471,-1.7228,-1.0298;.5577,1.1347,-2.6162;-.0314,-1.5511,-.1837; 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 1284.1584531694 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 3.106e-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:-.503,-1.2333,-.9936;1.7492,-1.8463,.911;3.9431,.2185,-2.4834;-3.0869,-2.2209,-.7548;-3.4128,-3.093,-1.0008;.5073,.109,2.9609;.7546,-.1371,3.8574;-3.0172,-2.2194,.2333;1.289,.5945,2.5896;.8324,-2.041,1.1879;.6389,-1.3482,1.8491;3.2733,.3233,-1.8006;2.3968,.2472,-2.2596;2.7011,1.1898,1.9085;3.0466,.3745,1.503;2.5596,1.7865,1.1422;-4.0894,.2372,-1.5287;-3.847,-.6816,-1.2959;-3.9113,.2977,-2.4723;3.3513,-1.1576,.4459;3.3643,-.7008,-.4263;4.1692,-1.6613,.4971;-2.1546,.5113,2.3043;-1.2309,.4395,2.6119;-2.0654,.8051,1.3746;.0392,2.6695,-1.6642;-.6882,2.2169,-1.1791;-.3707,3.3972,-2.1406;-1.7498,1.1293,-.3622;-2.6136,.9576,-.799;-1.2435,.3028,-.5404;-2.7159,-2.0976,1.8943;-1.857,-2.5242,1.9801;-2.5309,-1.1409,2.0629;2.547,2.706,-.398;1.6426,2.7847,-.7515;2.934,1.9867,-.926;.8506,.2491,-2.8995;.3691,-.3542,-2.3002;-1.3471,-1.7228,-1.0298;.5577,1.1347,-2.6162;-.0314,-1.5511,-.1837; 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 2954 GEPOL Volume 1603.8889 GEPOL Surface-area 1232.1207 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05194788 1284.15845317 -2352.21040105 -4033.89765830 1681.68725725 -0.09508052 -2129.33061145 1061.27866357 2.00638219 70.000067791033 70.000067791033 140.000135582067 -70.153280208701 -6.266447416212 -76.419727624913 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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