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:-1.9921,.4908,-2.9393;2.3591,.7449,3.2293;.0521,-2.6329,-.5295;-2.4061,-.0506,-.2881;-2.0692,-.911,.0438;2.5553,-.7687,2.2843;3.2971,-1.3639,2.4297;-2.7705,.416,.494;2.4735,-.6646,1.3053;2.1023,1.5477,3.7263;1.9584,1.2368,4.6256;.7876,-2.6847,-1.1709;.4274,-2.3119,-1.9959;-.4199,1.6415,2.6202;-.2011,1.6694,1.6701;.4473,1.6912,3.079;-.0831,-1.3557,-3.4959;-.2661,-1.7838,-4.3384;-.8304,-.7357,-3.3382;2.1135,-.4442,-.3494;1.6866,-1.2884,-.6277;1.3621,.1846,-.2498;-3.2071,1.2614,2.0181;-3.4902,2.1399,1.7459;-2.3193,1.4009,2.3853;2.0644,.4153,-3.1793;1.366,-.2245,-3.4174;2.2689,.1855,-2.2588;-.1571,-1.2127,2.8399;-.3856,-.2654,2.783;.8078,-1.2173,2.6958;-1.2291,-2.2994,.677;-.8297,-1.9278,1.5081;-1.8011,-3.0218,.9558;.1941,2.4113,-2.6099;-.6151,1.9425,-2.8668;.9083,1.7909,-2.8667;.038,1.3064,-.0968;-.7915,.7966,-.2041;-2.8158,.4424,-3.4347;.1086,1.8383,-.9206;-2.2313,.3216,-2.0046; 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 1296.3945305214 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 3.116e-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:-1.9921,.4908,-2.9393;2.3591,.7449,3.2293;.0521,-2.6329,-.5295;-2.4061,-.0506,-.2881;-2.0692,-.911,.0438;2.5553,-.7687,2.2843;3.2971,-1.3639,2.4297;-2.7705,.416,.494;2.4735,-.6646,1.3053;2.1023,1.5477,3.7263;1.9584,1.2368,4.6256;.7876,-2.6847,-1.1709;.4274,-2.3119,-1.9959;-.4199,1.6415,2.6202;-.2011,1.6694,1.6701;.4473,1.6912,3.079;-.0831,-1.3557,-3.4959;-.2661,-1.7838,-4.3384;-.8304,-.7357,-3.3382;2.1135,-.4442,-.3494;1.6866,-1.2884,-.6277;1.3621,.1846,-.2498;-3.2071,1.2614,2.0181;-3.4902,2.1399,1.7459;-2.3193,1.4009,2.3853;2.0644,.4153,-3.1793;1.366,-.2245,-3.4174;2.2689,.1855,-2.2588;-.1571,-1.2127,2.8399;-.3856,-.2654,2.783;.8078,-1.2173,2.6958;-1.2291,-2.2994,.677;-.8297,-1.9278,1.5081;-1.8011,-3.0218,.9558;.1941,2.4113,-2.6099;-.6151,1.9425,-2.8668;.9083,1.7909,-2.8667;.038,1.3064,-.0968;-.7915,.7966,-.2041;-2.8158,.4424,-3.4347;.1086,1.8383,-.9206;-2.2313,.3216,-2.0046; 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 2973 GEPOL Volume 1604.0502 GEPOL Surface-area 1222.4813 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05407046 1296.39453052 -2364.44860098 -4057.75482506 1693.30622408 -0.09590277 -2129.30152470 1061.24745424 2.00641379 69.999990055218 69.999990055218 139.999980110435 -70.146180608788 -6.264752341906 -76.410932950694 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 -530.4039 -530.3230 -530.3150 -530.2888 -530.2802 -530.1032 -530.1027 -530.0328 -530.0032 -529.9300 -529.9072 -529.8985 -529.8807 -529.7684 -30.6331 -30.4815 -30.3657 -30.3171 -30.2093 -30.1548 -30.0626 -29.9349 -29.8718 -29.7863 -29.6616 -29.5204 -29.4768 -29.3136 -16.3792 -16.2586 -16.1900 -16.1800 -16.1143 -15.9549 -15.8975 -15.8810 -15.7901 -15.7390 -15.6881 -15.6215 -15.5615 -15.4321 -13.4087 -13.3994 -13.1879 -13.0466 -12.6247 -12.5871 -12.3914 -12.3079 -12.1856 -12.0157 -11.8547 -11.7061 -11.5816 -11.2891 -10.2946 -10.2220 -10.1773 -10.1487 -10.1343 -10.0416 -10.0154 -9.9701 -9.9295 -9.8728 -9.8427 -9.8100 -9.7296 -9.6933 2.5194 3.4539 3.9464 4.2302 4.6749 4.7857 5.0448 5.6639 6.0175 6.1643 6.7152 6.8550 7.0252 7.8419 8.0280 8.4245 8.6724 8.8814 8.9262 9.0267 9.0811 9.3067 9.5430 9.6560 9.7660 9.9812 10.0643 10.1315 21.9962 22.2157 22.4334 22.6113 23.0787 23.1977 23.5147 23.7378 23.9059 24.1173 24.2141 24.4007 24.6975 25.0210 25.1296 25.4085 25.4652 25.7731 25.9177 26.1551 26.2234 26.4880 26.7514 26.8272 26.9907 27.1845 27.5320 27.6328 27.8489 28.1411 28.4530 28.8136 28.9820 29.0068 29.2669 29.7208 30.1991 30.2886 30.6156 30.7626 30.8328 30.8686 31.3770 31.5525 31.6766 31.9169 32.0799 32.3831 32.5049 32.6797 32.9834 33.1822 33.5286 33.7094 33.9546 34.1085 34.5872 34.6354 35.1439 35.9099 36.2870 36.9029 37.9961 38.8712 38.9450 39.4885 39.8414 40.0452 40.5484 41.0995 46.1683 47.1263 47.5798 47.8307 48.0551 48.1417 48.2124 48.2375 48.2764 48.3091 48.3479 48.4091 48.4297 48.4785 48.5159 48.5557 48.6131 48.6234 48.6625 48.7244 48.7790 48.8005 48.8097 48.8713 48.8968 48.9179 49.0063 49.0629 49.0744 49.2420 49.3116 49.4033 49.4815 49.5081 49.7142 50.1065 50.1858 50.4727 50.9900 51.2078 51.4863 51.8521 52.3817 52.9182 53.0408 53.5681 53.9076 54.4637 54.5751 54.7965 54.9756 55.0962 55.3163 55.6837 55.9117 56.9023 67.1057 67.7972 68.2654 68.4042 68.8028 68.9195 69.4042 69.7846 69.8880 70.4343 70.8134 70.8710 71.5750 72.4063 73.3543 73.7388 73.8268 73.9766 74.2920 74.4299 74.6520 74.8721 75.1524 75.3206 75.5915 75.6484 75.9481 76.3341 686.9488 688.1473 689.3018 691.0557 691.7245 692.7945 693.3069 694.4956 694.7064 695.3783 695.9204 696.4172 696.5524 697.2580 -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 -0.894449 0.462299 0.456333 -0.939507 0.467255 -0.901878 0.469210 0.460737 0.471918 -0.909621 0.459617 -0.947232 0.452438 -0.945184 0.457212 0.457678 -0.896424 0.469277 0.472362 -0.942549 0.452481 0.460037 -0.897393 0.464212 0.465491 -0.931819 0.451418 0.441662 -0.934293 0.446987 0.456185 -0.899981 0.476086 0.469870 -0.932624 0.448868 0.446942 -0.930924 0.457858 0.471537 0.458327 0.479578 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 8.8944 0.5377 0.5437 8.9395 0.5327 8.9019 0.5308 0.5393 0.5281 8.9096 0.5404 8.9472 0.5476 8.9452 0.5428 0.5423 8.8964 0.5307 0.5276 8.9425 0.5475 0.5400 8.8974 0.5358 0.5345 8.9318 0.5486 0.5583 8.9343 0.5530 0.5438 8.9000 0.5239 0.5301 8.9326 0.5511 0.5531 8.9309 0.5421 0.5285 0.5417 0.5204 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 -0.8944 0.4623 0.4563 -0.9395 0.4673 -0.9019 0.4692 0.4607 0.4719 -0.9096 0.4596 -0.9472 0.4524 -0.9452 0.4572 0.4577 -0.8964 0.4693 0.4724 -0.9425 0.4525 0.4600 -0.8974 0.4642 0.4655 -0.9318 0.4514 0.4417 -0.9343 0.4470 0.4562 -0.9000 0.4761 0.4699 -0.9326 0.4489 0.4469 -0.9309 0.4579 0.4715 0.4583 0.4796 1.6910 0.8095 0.8151 1.6411 0.8052 1.6822 0.7653 0.8147 0.8026 1.6342 0.7729 1.5953 0.8168 1.6187 0.8103 0.8189 1.6872 0.7648 0.7998 1.6361 0.8258 0.8128 1.6497 0.7689 0.7985 1.6054 0.8192 0.8244 1.6117 0.8251 0.8146 1.6935 0.7985 0.7640 1.6092 0.8135 0.8283 1.6527 0.8142 0.7630 0.8191 0.7889 1.6910 0.8095 0.8151 1.6411 0.8052 1.6822 0.7653 0.8147 0.8026 1.6342 0.7729 1.5953 0.8168 1.6187 0.8103 0.8189 1.6872 0.7648 0.7998 1.6361 0.8258 0.8128 1.6497 0.7689 0.7985 1.6054 0.8192 0.8244 1.6117 0.8251 0.8146 1.6935 0.7985 0.7640 1.6092 0.8135 0.8283 1.6527 0.8142 0.7630 0.8191 0.7889 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1500 0.7613 0.6566 0.1283 0.6779 0.6843 0.1296 0.6554 0.6625 0.1445 0.1255 0.1471 0.7628 0.6297 0.1230 0.1483 0.1683 0.7745 0.1528 0.6972 0.1703 0.1180 0.6852 0.6617 0.1303 0.1218 0.7631 0.6453 0.1249 0.6525 0.6538 0.1041 0.1537 0.7709 0.7042 0.6934 0.7196 0.1483 0.6930 0.6901 0.1812 0.6132 0.7618 0.7238 0.6806 0.1622 0.6621 0.6553 0 18 0 39 0 41 1 5 1 9 2 11 2 31 3 4 3 7 3 38 3 41 4 31 5 6 5 8 5 30 7 22 8 19 9 10 9 15 11 12 11 20 12 16 13 14 13 15 13 29 14 37 16 17 16 18 16 26 19 20 19 21 19 27 21 37 22 23 22 24 25 26 25 27 25 36 28 29 28 30 28 32 31 32 31 33 34 35 34 36 34 40 37 38 37 40 -0.019188448 -1067.935045212114 -2.17643 -0.45307 -2.62950 -1.71823 -0.21372 -1.93195 -0.14557 0.05426 -0.09131 3.26420 8.29694 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:-1.9934,.491,-2.9379;2.3563,.7443,3.2298;.054,-2.6323,-.5303;-2.4046,-.0517,-.2881;-2.0689,-.9127,.0442;2.5538,-.7688,2.2841;3.2929,-1.3665,2.433;-2.7695,.415,.4937;2.474,-.6671,1.3042;2.0992,1.5477,3.7253;1.9613,1.2383,4.6259;.7876,-2.684,-1.1738;.4253,-2.3082,-1.9964;-.4224,1.6454,2.6185;-.2012,1.6691,1.6688;.4437,1.6907,3.0791;-.0845,-1.3538,-3.4956;-.2691,-1.7839,-4.3363;-.8307,-.7323,-3.3392;2.116,-.4455,-.3489;1.6884,-1.2886,-.6299;1.3642,.183,-.2504;-3.206,1.261,2.0167;-3.4897,2.1384,1.7411;-2.3189,1.4027,2.3844;2.0623,.4163,-3.181;1.3658,-.225,-3.4185;2.2694,.1844,-2.2618;-.1572,-1.211,2.8402;-.386,-.2643,2.7813;.8079,-1.2148,2.6965;-1.2278,-2.2997,.6775;-.8282,-1.9266,1.5082;-1.798,-3.0228,.9575;.1952,2.4109,-2.6069;-.6145,1.944,-2.8654;.9081,1.7895,-2.8638;.04,1.3044,-.0954;-.7895,.7949,-.2036;-2.8173,.4399,-3.4325;.1103,1.8371,-.9186;-2.2313,.3227,-2.0026; 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 1296.6120907624 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 3.114e-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:-1.9934,.491,-2.9379;2.3563,.7443,3.2298;.054,-2.6323,-.5303;-2.4046,-.0517,-.2881;-2.0689,-.9127,.0442;2.5538,-.7688,2.2841;3.2929,-1.3665,2.433;-2.7695,.415,.4937;2.474,-.6671,1.3042;2.0992,1.5477,3.7253;1.9613,1.2383,4.6259;.7876,-2.684,-1.1738;.4253,-2.3082,-1.9964;-.4224,1.6454,2.6185;-.2012,1.6691,1.6688;.4437,1.6907,3.0791;-.0845,-1.3538,-3.4956;-.2691,-1.7839,-4.3363;-.8307,-.7323,-3.3392;2.116,-.4455,-.3489;1.6884,-1.2886,-.6299;1.3642,.183,-.2504;-3.206,1.261,2.0167;-3.4897,2.1384,1.7411;-2.3189,1.4027,2.3844;2.0623,.4163,-3.181;1.3658,-.225,-3.4185;2.2694,.1844,-2.2618;-.1572,-1.211,2.8402;-.386,-.2643,2.7813;.8079,-1.2148,2.6965;-1.2278,-2.2997,.6775;-.8282,-1.9266,1.5082;-1.798,-3.0228,.9575;.1952,2.4109,-2.6069;-.6145,1.944,-2.8654;.9081,1.7895,-2.8638;.04,1.3044,-.0954;-.7895,.7949,-.2036;-2.8173,.4399,-3.4325;.1103,1.8371,-.9186;-2.2313,.3227,-2.0026; 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 1603.8766 GEPOL Surface-area 1222.1952 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05416259 1296.61209076 -2364.66625336 -4058.18455454 1693.51830119 -0.09590957 -2129.30922761 1061.25506502 2.00640666 69.999993403109 69.999993403109 139.999986806219 -70.146941849865 -6.264885393818 -76.411827243683 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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69.9007 70.4505 70.8311 70.8914 71.5763 72.3993 73.3660 73.7516 73.8456 73.9845 74.2992 74.4391 74.6673 74.8811 75.1751 75.3353 75.5980 75.6695 75.9335 76.3277 686.9502 688.1538 689.3061 691.0653 691.7288 692.7889 693.3162 694.5131 694.7166 695.3899 695.9270 696.4207 696.5579 697.2628 -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 -0.894649 0.462315 0.456243 -0.939545 0.467282 -0.901952 0.469178 0.460733 0.472009 -0.909628 0.459571 -0.947288 0.452486 -0.945346 0.457234 0.457679 -0.896530 0.469252 0.472429 -0.942464 0.452432 0.460006 -0.897539 0.464187 0.465511 -0.931544 0.451606 0.441696 -0.934197 0.446816 0.456272 -0.900005 0.476067 0.469847 -0.932632 0.448835 0.447098 -0.930874 0.457895 0.471495 0.458420 0.479597 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 8.8946 0.5377 0.5438 8.9395 0.5327 8.9020 0.5308 0.5393 0.5280 8.9096 0.5404 8.9473 0.5475 8.9453 0.5428 0.5423 8.8965 0.5307 0.5276 8.9425 0.5476 0.5400 8.8975 0.5358 0.5345 8.9315 0.5484 0.5583 8.9342 0.5532 0.5437 8.9000 0.5239 0.5302 8.9326 0.5512 0.5529 8.9309 0.5421 0.5285 0.5416 0.5204 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 -0.8946 0.4623 0.4562 -0.9395 0.4673 -0.9020 0.4692 0.4607 0.4720 -0.9096 0.4596 -0.9473 0.4525 -0.9453 0.4572 0.4577 -0.8965 0.4693 0.4724 -0.9425 0.4524 0.4600 -0.8975 0.4642 0.4655 -0.9315 0.4516 0.4417 -0.9342 0.4468 0.4563 -0.9000 0.4761 0.4698 -0.9326 0.4488 0.4471 -0.9309 0.4579 0.4715 0.4584 0.4796 1.6906 0.8094 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0.1485 0.1687 0.7746 0.1526 0.6969 0.1703 0.1183 0.6849 0.6619 0.1299 0.1222 0.7631 0.6450 0.1249 0.6526 0.6539 0.1037 0.1536 0.7710 0.7039 0.6933 0.7200 0.1485 0.6934 0.6897 0.1812 0.6132 0.7619 0.7242 0.6802 0.1623 0.6621 0.6552 0 18 0 39 0 41 1 5 1 9 2 11 2 31 3 4 3 7 3 38 3 41 4 31 5 6 5 8 5 30 7 22 8 19 9 10 9 15 11 12 11 20 12 16 13 14 13 15 13 29 14 37 16 17 16 18 16 26 19 20 19 21 19 27 21 37 22 23 22 24 25 26 25 27 25 36 28 29 28 30 28 32 31 32 31 33 34 35 34 36 34 40 37 38 37 40 -0.019195336 -1067.935107795809 -2.17049 -0.44928 -2.61978 -1.72760 -0.21349 -1.94108 -0.14228 0.05144 -0.09083 3.26179 8.29082 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:-1.9979,.4926,-2.9325;2.3468,.7437,3.2296;.0549,-2.6285,-.538;-2.3997,-.0562,-.2883;-2.0654,-.9178,.0452;2.5475,-.7711,2.2841;3.2802,-1.3742,2.4416;-2.7648,.4112,.4932;2.4751,-.6708,1.3023;2.0918,1.5481,3.7242;1.9629,1.2393,4.626;.7877,-2.6805,-1.1823;.4241,-2.3006,-2.0025;-.4289,1.655,2.6133;-.207,1.6738,1.6635;.4363,1.6994,3.0742;-.0897,-1.347,-3.4945;-.2812,-1.7817,-4.3305;-.836,-.7261,-3.3347;2.1261,-.4512,-.3478;1.6942,-1.2914,-.6311;1.374,.1777,-.2503;-3.2031,1.2605,2.0109;-3.4863,2.1357,1.7276;-2.3164,1.405,2.3787;2.0594,.4177,-3.1884;1.3607,-.221,-3.4228;2.2688,.1834,-2.2708;-.157,-1.2072,2.8414;-.3894,-.2625,2.7812;.8083,-1.2063,2.6966;-1.2227,-2.3008,.6797;-.824,-1.9244,1.5097;-1.7888,-3.026,.9622;.201,2.4094,-2.5963;-.6116,1.9493,-2.8567;.9093,1.7851,-2.8584;.0475,1.2962,-.0902;-.7816,.7865,-.2004;-2.8216,.4343,-3.4264;.1162,1.8311,-.9122;-2.2328,.3212,-1.997; 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 1297.2175590986 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:-1.9979,.4926,-2.9325;2.3468,.7437,3.2296;.0549,-2.6285,-.538;-2.3997,-.0562,-.2883;-2.0654,-.9178,.0452;2.5475,-.7711,2.2841;3.2802,-1.3742,2.4416;-2.7648,.4112,.4932;2.4751,-.6708,1.3023;2.0918,1.5481,3.7242;1.9629,1.2393,4.626;.7877,-2.6805,-1.1823;.4241,-2.3006,-2.0025;-.4289,1.655,2.6133;-.207,1.6738,1.6635;.4363,1.6994,3.0742;-.0897,-1.347,-3.4945;-.2812,-1.7817,-4.3305;-.836,-.7261,-3.3347;2.1261,-.4512,-.3478;1.6942,-1.2914,-.6311;1.374,.1777,-.2503;-3.2031,1.2605,2.0109;-3.4863,2.1357,1.7276;-2.3164,1.405,2.3787;2.0594,.4177,-3.1884;1.3607,-.221,-3.4228;2.2688,.1834,-2.2708;-.157,-1.2072,2.8414;-.3894,-.2625,2.7812;.8083,-1.2063,2.6966;-1.2227,-2.3008,.6797;-.824,-1.9244,1.5097;-1.7888,-3.026,.9622;.201,2.4094,-2.5963;-.6116,1.9493,-2.8567;.9093,1.7851,-2.8584;.0475,1.2962,-.0902;-.7816,.7865,-.2004;-2.8216,.4343,-3.4264;.1162,1.8311,-.9122;-2.2328,.3212,-1.997; 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 2968 GEPOL Volume 1603.3132 GEPOL Surface-area 1221.3215 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05426768 1297.21755910 -2365.27182678 -4059.36978551 1694.09795873 -0.09595862 -2129.31738509 1061.26311741 2.00639912 70.000009209323 70.000009209323 140.000018418645 -70.147999814265 -6.265193378230 -76.413193192495 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 8.8953 0.5378 0.5440 8.9399 0.5326 8.9022 0.5307 0.5392 0.5277 8.9096 0.5406 8.9475 0.5473 8.9459 0.5426 0.5424 8.8967 0.5308 0.5275 8.9424 0.5476 0.5400 8.8979 0.5359 0.5343 8.9306 0.5479 0.5585 8.9342 0.5535 0.5433 8.9001 0.5240 0.5302 8.9323 0.5513 0.5527 8.9306 0.5421 0.5287 0.5414 0.5203 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 -0.8953 0.4622 0.4560 -0.9399 0.4674 -0.9022 0.4693 0.4608 0.4723 -0.9096 0.4594 -0.9475 0.4527 -0.9459 0.4574 0.4576 -0.8967 0.4692 0.4725 -0.9424 0.4524 0.4600 -0.8979 0.4641 0.4657 -0.9306 0.4521 0.4415 -0.9342 0.4465 0.4567 -0.9001 0.4760 0.4698 -0.9323 0.4487 0.4473 -0.9306 0.4579 0.4713 0.4586 0.4797 1.6896 0.8094 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0.1252 0.1491 0.1699 0.7748 0.1519 0.6960 0.1702 0.1192 0.6838 0.6626 0.1284 0.1234 0.7631 0.6439 0.1250 0.6528 0.6541 0.1021 0.1534 0.7710 0.7027 0.6929 0.7213 0.1494 0.6950 0.6878 0.1816 0.6129 0.7619 0.7252 0.6792 0.1627 0.6622 0.6547 0 18 0 39 0 41 1 5 1 9 2 11 2 31 3 4 3 7 3 38 3 41 4 31 5 6 5 8 5 30 7 22 8 19 9 10 9 15 11 12 11 20 12 16 13 14 13 15 13 29 14 37 16 17 16 18 16 26 19 20 19 21 19 27 21 37 22 23 22 24 25 26 25 27 25 36 28 29 28 30 28 32 31 32 31 33 34 35 34 36 34 40 37 38 37 40 -0.019216375 -1067.935134228800 -2.17967 -0.43970 -2.61937 -1.73571 -0.21162 -1.94733 -0.13934 0.04244 -0.09690 3.26536 8.29989 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:-2.0046,.4955,-2.9254;2.3359,.7451,3.2272;.0588,-2.6251,-.5453;-2.3931,-.0633,-.2879;-2.0597,-.9253,.0464;2.5391,-.7737,2.2843;3.2619,-1.3855,2.4543;-2.7582,.4051,.4932;2.4746,-.6814,1.3002;2.0828,1.5503,3.7213;1.9634,1.2428,4.625;.7879,-2.6755,-1.1936;.4202,-2.289,-2.0095;-.4387,1.6735,2.606;-.2076,1.6782,1.6574;.4228,1.7058,3.0744;-.0983,-1.338,-3.4928;-.2983,-1.7794,-4.3236;-.8437,-.7162,-3.3298;2.1395,-.459,-.3465;1.7051,-1.2958,-.6365;1.3875,.1702,-.2494;-3.2,1.2604,2.0025;-3.4827,2.1325,1.709;-2.3131,1.4089,2.3696;2.0539,.421,-3.1974;1.3549,-.2188,-3.4287;2.2732,.1815,-2.2838;-.1574,-1.201,2.8422;-.3957,-.2583,2.7795;.8086,-1.1942,2.6957;-1.2156,-2.3029,.6825;-.8179,-1.9229,1.5116;-1.7771,-3.0308,.9675;.2069,2.4095,-2.5812;-.6083,1.9569,-2.8457;.9116,1.7839,-2.8515;.0578,1.2842,-.0836;-.7707,.7739,-.1955;-2.8289,.4261,-3.4171;.1245,1.8225,-.9039;-2.2342,.3189,-1.9891; 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 1297.8870802505 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 3.089e-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:-2.0046,.4955,-2.9254;2.3359,.7451,3.2272;.0588,-2.6251,-.5453;-2.3931,-.0633,-.2879;-2.0597,-.9253,.0464;2.5391,-.7737,2.2843;3.2619,-1.3855,2.4543;-2.7582,.4051,.4932;2.4746,-.6814,1.3002;2.0828,1.5503,3.7213;1.9634,1.2428,4.625;.7879,-2.6755,-1.1936;.4202,-2.289,-2.0095;-.4387,1.6735,2.606;-.2076,1.6782,1.6574;.4228,1.7058,3.0744;-.0983,-1.338,-3.4928;-.2983,-1.7794,-4.3236;-.8437,-.7162,-3.3298;2.1395,-.459,-.3465;1.7051,-1.2958,-.6365;1.3875,.1702,-.2494;-3.2,1.2604,2.0025;-3.4827,2.1325,1.709;-2.3131,1.4089,2.3696;2.0539,.421,-3.1974;1.3549,-.2188,-3.4287;2.2732,.1815,-2.2838;-.1574,-1.201,2.8422;-.3957,-.2583,2.7795;.8086,-1.1942,2.6957;-1.2156,-2.3029,.6825;-.8179,-1.9229,1.5116;-1.7771,-3.0308,.9675;.2069,2.4095,-2.5812;-.6083,1.9569,-2.8457;.9116,1.7839,-2.8515;.0578,1.2842,-.0836;-.7707,.7739,-.1955;-2.8289,.4261,-3.4171;.1245,1.8225,-.9039;-2.2342,.3189,-1.9891; 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 2975 GEPOL Volume 1603.0323 GEPOL Surface-area 1220.5984 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05435783 1297.88708025 -2365.94143808 -4060.69452153 1694.75308346 -0.09603777 -2129.31690678 1061.26254896 2.00639974 70.000027501129 70.000027501129 140.000055002259 -70.147782926874 -6.265435941376 -76.413218868250 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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0.1501 0.1714 0.7750 0.1510 0.6947 0.1702 0.1205 0.6824 0.6635 0.1258 0.1250 0.7630 0.6422 0.1251 0.6529 0.6544 0.1531 0.7711 0.7009 0.6922 0.7230 0.1502 0.6975 0.6851 0.1819 0.6126 0.7620 0.7266 0.6780 0.1633 0.6624 0.6538 0 18 0 39 0 41 1 5 1 9 2 11 2 31 3 4 3 7 3 38 3 41 4 31 5 6 5 8 5 30 7 22 8 19 9 10 9 15 11 12 11 20 12 16 13 14 13 15 13 29 14 37 16 17 16 18 16 26 19 20 19 21 21 37 22 23 22 24 25 26 25 27 25 36 28 29 28 30 28 32 31 32 31 33 34 35 34 36 34 40 37 38 37 40 -0.019240068 -1067.935157417502 -2.17554 -0.42659 -2.60213 -1.77495 -0.21068 -1.98564 -0.13243 0.03086 -0.10157 3.27477 8.32381 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:-2.0086,.4972,-2.9212;2.3309,.7461,3.2261;.0623,-2.6246,-.5482;-2.3886,-.0684,-.287;-2.0559,-.9305,.0475;2.5337,-.7759,2.2847;3.2506,-1.3929,2.4604;-2.7544,.401,.4934;2.4752,-.6853,1.3001;2.0783,1.5515,3.7199;1.96,1.2456,4.6243;.7883,-2.6735,-1.1999;.4182,-2.2828,-2.0132;-.4433,1.6865,2.6025;-.2092,1.6829,1.6543;.4173,1.7134,3.073;-.1041,-1.3332,-3.4917;-.3076,-1.7778,-4.3202;-.8487,-.7101,-3.3276;2.1467,-.4653,-.3467;1.7114,-1.3007,-.6393;1.3962,.1655,-.2498;-3.1977,1.2604,1.9976;-3.4812,2.1305,1.6991;-2.3108,1.4118,2.3643;2.0512,.4225,-3.2024;1.3503,-.217,-3.4313;2.2768,.1817,-2.2907;-.1582,-1.1974,2.8418;-.401,-.2561,2.7772;.8081,-1.1874,2.6947;-1.2111,-2.306,.6835;-.8153,-1.9239,1.5125;-1.7714,-3.0346,.9691;.2098,2.4107,-2.5724;-.6069,1.9625,-2.839;.913,1.7849,-2.8477;.0646,1.277,-.0801;-.7636,.7661,-.1918;-2.8339,.4215,-3.4105;.1299,1.8171,-.8996;-2.2342,.3182,-1.984; 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 1298.1528901622 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 3.082e-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:-2.0086,.4972,-2.9212;2.3309,.7461,3.2261;.0623,-2.6246,-.5482;-2.3886,-.0684,-.287;-2.0559,-.9305,.0475;2.5337,-.7759,2.2847;3.2506,-1.3929,2.4604;-2.7544,.401,.4934;2.4752,-.6853,1.3001;2.0783,1.5515,3.7199;1.96,1.2456,4.6243;.7883,-2.6735,-1.1999;.4182,-2.2828,-2.0132;-.4433,1.6865,2.6025;-.2092,1.6829,1.6543;.4173,1.7134,3.073;-.1041,-1.3332,-3.4917;-.3076,-1.7778,-4.3202;-.8487,-.7101,-3.3276;2.1467,-.4653,-.3467;1.7114,-1.3007,-.6393;1.3962,.1655,-.2498;-3.1977,1.2604,1.9976;-3.4812,2.1305,1.6991;-2.3108,1.4118,2.3643;2.0512,.4225,-3.2024;1.3503,-.217,-3.4313;2.2768,.1817,-2.2907;-.1582,-1.1974,2.8418;-.401,-.2561,2.7772;.8081,-1.1874,2.6947;-1.2111,-2.306,.6835;-.8153,-1.9239,1.5125;-1.7714,-3.0346,.9691;.2098,2.4107,-2.5724;-.6069,1.9625,-2.839;.913,1.7849,-2.8477;.0646,1.277,-.0801;-.7636,.7661,-.1918;-2.8339,.4215,-3.4105;.1299,1.8171,-.8996;-2.2342,.3182,-1.984; 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 2972 GEPOL Volume 1603.1087 GEPOL Surface-area 1220.5899 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05435188 1298.15289016 -2366.20724205 -4061.21783554 1695.01059350 -0.09604685 -2129.30880701 1061.25445513 2.00640741 70.000042365894 70.000042365894 140.000084731787 -70.147054937202 -6.265481844082 -76.412536781284 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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0.1505 0.1719 0.7749 0.1506 0.6940 0.1703 0.1211 0.6821 0.6641 0.1241 0.1256 0.7630 0.6412 0.1252 0.6530 0.6546 0.1529 0.7711 0.7000 0.6917 0.7238 0.1504 0.6991 0.6836 0.1820 0.6125 0.7620 0.7273 0.6776 0.1637 0.6626 0.6533 0 18 0 39 0 41 1 5 1 9 2 11 2 31 3 4 3 7 3 38 3 41 4 31 5 6 5 8 5 30 7 22 8 19 9 10 9 15 11 12 11 20 12 16 13 14 13 15 13 29 14 37 16 17 16 18 16 26 19 20 19 21 21 37 22 23 22 24 25 26 25 27 25 36 28 29 28 30 28 32 31 32 31 33 34 35 34 36 34 40 37 38 37 40 -0.019248856 -1067.935169559775 -2.17740 -0.42141 -2.59881 -1.78717 -0.21125 -1.99842 -0.12818 0.02693 -0.10125 3.27990 8.33684 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:-2.0086,.4972,-2.9212;2.3309,.7461,3.2261;.0623,-2.6246,-.5482;-2.3886,-.0684,-.287;-2.0559,-.9305,.0475;2.5337,-.7759,2.2847;3.2506,-1.3929,2.4604;-2.7544,.401,.4934;2.4752,-.6853,1.3001;2.0783,1.5515,3.7199;1.96,1.2456,4.6243;.7883,-2.6735,-1.1999;.4182,-2.2828,-2.0132;-.4433,1.6865,2.6025;-.2092,1.6829,1.6543;.4173,1.7134,3.073;-.1041,-1.3332,-3.4917;-.3076,-1.7778,-4.3202;-.8487,-.7101,-3.3276;2.1467,-.4653,-.3467;1.7114,-1.3007,-.6393;1.3962,.1655,-.2498;-3.1977,1.2604,1.9976;-3.4812,2.1305,1.6991;-2.3108,1.4118,2.3643;2.0512,.4225,-3.2024;1.3503,-.217,-3.4313;2.2768,.1817,-2.2907;-.1582,-1.1974,2.8418;-.401,-.2561,2.7772;.8081,-1.1874,2.6947;-1.2111,-2.306,.6835;-.8153,-1.9239,1.5125;-1.7714,-3.0346,.9691;.2098,2.4107,-2.5724;-.6069,1.9625,-2.839;.913,1.7849,-2.8477;.0646,1.277,-.0801;-.7636,.7661,-.1918;-2.8339,.4215,-3.4105;.1299,1.8171,-.8996;-2.2342,.3182,-1.984; 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 1298.1528901622 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 3.082e-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:-2.0086,.4972,-2.9212;2.3309,.7461,3.2261;.0623,-2.6246,-.5482;-2.3886,-.0684,-.287;-2.0559,-.9305,.0475;2.5337,-.7759,2.2847;3.2506,-1.3929,2.4604;-2.7544,.401,.4934;2.4752,-.6853,1.3001;2.0783,1.5515,3.7199;1.96,1.2456,4.6243;.7883,-2.6735,-1.1999;.4182,-2.2828,-2.0132;-.4433,1.6865,2.6025;-.2092,1.6829,1.6543;.4173,1.7134,3.073;-.1041,-1.3332,-3.4917;-.3076,-1.7778,-4.3202;-.8487,-.7101,-3.3276;2.1467,-.4653,-.3467;1.7114,-1.3007,-.6393;1.3962,.1655,-.2498;-3.1977,1.2604,1.9976;-3.4812,2.1305,1.6991;-2.3108,1.4118,2.3643;2.0512,.4225,-3.2024;1.3503,-.217,-3.4313;2.2768,.1817,-2.2907;-.1582,-1.1974,2.8418;-.401,-.2561,2.7772;.8081,-1.1874,2.6947;-1.2111,-2.306,.6835;-.8153,-1.9239,1.5125;-1.7714,-3.0346,.9691;.2098,2.4107,-2.5724;-.6069,1.9625,-2.839;.913,1.7849,-2.8477;.0646,1.277,-.0801;-.7636,.7661,-.1918;-2.8339,.4215,-3.4105;.1299,1.8171,-.8996;-2.2342,.3182,-1.984; 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 2972 GEPOL Volume 1603.1087 GEPOL Surface-area 1220.5899 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05438861 1298.15289016 -2366.20727877 -4061.22013364 1695.01285487 -0.09604660 -2129.31123663 1061.25684802 2.00640518 70.000042365632 70.000042365632 140.000084731263 -70.147124026574 -6.265484532178 -76.412608558752 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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