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:.9296,1.7656,.4502;2.7584,-4.246,-1.6776;-1.5007,3.5206,2.7864;-.5261,-3.0359,-2.1253;-.7255,-2.6807,-1.2401;-.1913,.8924,2.8761;.4394,.556,3.5201;.4014,-3.3266,-2.0489;-.5242,1.7489,3.2427;2.2287,-3.443,-1.6791;2.2093,-3.1274,-.7438;-1.1924,3.2377,3.6782;-1.9984,3.016,4.1543;2.9623,.0632,-.284;3.87,.359,-.162;2.8939,-.2231,-1.23;-.9754,1.472,-1.4628;-.2527,1.5639,-.8002;-.7216,.7175,-2.0259;2.0571,-2.3492,.7943;1.1014,-2.1556,.7706;2.4681,-1.5024,.5344;-1.9657,3.8583,1.1542;-1.1195,3.8427,.6942;-2.4075,3.0335,.8642;-2.3859,-.5972,2.0666;-2.7441,.0623,1.4422;-1.6574,-.1137,2.5034;-3.0046,1.4425,.2515;-3.8394,1.516,-.2213;-2.3057,1.358,-.4469;-.6231,-1.6316,.3066;-1.3123,-1.3672,.9632;-.367,-.7978,-.1032;-.053,-.5738,-3.147;-.2796,-1.4856,-2.8412;-.3589,-.5222,-4.0581;2.6882,-.8833,-2.7781;1.753,-.6905,-2.9881;.5751,1.4011,1.2828;2.6718,-1.8223,-2.5185;1.6754,1.1833,.2041; 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 1270.3956468405 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 3.231e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.025 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:.9296,1.7656,.4502;2.7584,-4.246,-1.6776;-1.5007,3.5206,2.7864;-.5261,-3.0359,-2.1253;-.7255,-2.6807,-1.2401;-.1913,.8924,2.8761;.4394,.556,3.5201;.4014,-3.3266,-2.0489;-.5242,1.7489,3.2427;2.2287,-3.443,-1.6791;2.2093,-3.1274,-.7438;-1.1924,3.2377,3.6782;-1.9984,3.016,4.1543;2.9623,.0632,-.284;3.87,.359,-.162;2.8939,-.2231,-1.23;-.9754,1.472,-1.4628;-.2527,1.5639,-.8002;-.7216,.7175,-2.0259;2.0571,-2.3492,.7943;1.1014,-2.1556,.7706;2.4681,-1.5024,.5344;-1.9657,3.8583,1.1542;-1.1195,3.8427,.6942;-2.4075,3.0335,.8642;-2.3859,-.5972,2.0666;-2.7441,.0623,1.4422;-1.6574,-.1137,2.5034;-3.0046,1.4425,.2515;-3.8394,1.516,-.2213;-2.3057,1.358,-.4469;-.6231,-1.6316,.3066;-1.3123,-1.3672,.9632;-.367,-.7978,-.1032;-.053,-.5738,-3.147;-.2796,-1.4856,-2.8412;-.3589,-.5222,-4.0581;2.6882,-.8833,-2.7781;1.753,-.6905,-2.9881;.5751,1.4011,1.2828;2.6718,-1.8223,-2.5185;1.6754,1.1833,.2041; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3002 GEPOL Volume 1612.1565 GEPOL Surface-area 1262.2640 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.04670605 1270.39564684 -2338.44235289 -4005.61806752 1667.17571463 -0.09686693 -2129.32856096 1061.28185491 2.00637423 70.000003757889 70.000003757889 140.000007515778 -70.150322563788 -6.261986902239 -76.412309466027 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 -530.3415 -530.2961 -530.2852 -530.2719 -530.2487 -530.2307 -530.1543 -530.0975 -529.9644 -529.9169 -529.8773 -529.8531 -529.7549 -529.7418 -30.5855 -30.4931 -30.3382 -30.3035 -30.2734 -30.1927 -30.0612 -29.8606 -29.7790 -29.7437 -29.7043 -29.5832 -29.4262 -29.3327 -16.2352 -16.1978 -16.1589 -16.1216 -16.0701 -16.0002 -15.8983 -15.8263 -15.7456 -15.7057 -15.6912 -15.6234 -15.5983 -15.5630 -13.4461 -13.3062 -13.2461 -12.8948 -12.8654 -12.5077 -12.4504 -12.2053 -12.1312 -12.1143 -11.7605 -11.7066 -11.5389 -11.2153 -10.1952 -10.1903 -10.1378 -10.1334 -10.1277 -10.1176 -10.0378 -9.9568 -9.9166 -9.8848 -9.8326 -9.7983 -9.7393 -9.6711 2.3409 3.3318 4.1067 4.3134 4.4318 4.5356 5.0463 5.2384 5.9128 6.4872 6.5047 6.5710 7.2330 7.6604 7.8909 8.3945 8.4467 8.5877 8.8187 9.0557 9.1224 9.4070 9.4184 9.6751 9.7154 10.0133 10.0785 10.1291 21.6522 21.8478 22.4113 22.5671 23.0394 23.2366 23.3988 23.6420 23.7689 24.0894 24.1983 24.3557 24.5360 24.6098 25.0867 25.1583 25.2764 25.4626 25.5258 25.7497 26.2813 26.4107 26.6532 26.8782 27.1197 27.3534 27.4184 27.6102 27.8430 27.9537 28.2831 28.4931 28.9275 28.9473 29.3647 29.7598 29.9221 30.1110 30.3579 30.6887 30.8506 31.1541 31.2184 31.4285 31.4640 31.5803 31.8050 32.1908 32.3262 32.7470 32.8514 33.0553 33.2363 33.4924 33.7165 33.9456 34.3384 34.4613 34.8276 35.2263 36.0337 36.6539 37.2299 37.3981 38.3288 38.5296 39.2580 39.2907 40.4244 40.6236 46.0329 46.6770 47.6957 47.9476 48.0273 48.1563 48.1710 48.2271 48.2500 48.3068 48.3595 48.4057 48.4290 48.4795 48.5053 48.5621 48.5912 48.5950 48.6224 48.6857 48.7169 48.7298 48.7453 48.7858 48.8257 48.8906 48.9630 48.9785 49.0026 49.0881 49.1405 49.1831 49.2701 49.3347 49.4423 49.6101 50.0433 50.3476 50.6873 51.0037 52.0303 52.1256 52.9519 53.1215 53.2892 53.5057 53.7803 53.9415 54.1652 54.4378 54.5755 54.8209 55.2287 55.3512 55.5896 55.9021 67.4506 67.7632 68.3447 68.6988 68.8126 69.2146 69.4354 69.5307 69.7311 69.8594 69.9776 70.2605 71.0514 72.4688 74.0657 74.2202 74.2963 74.3977 74.4233 74.6092 74.6531 74.7675 74.9691 75.1195 75.4457 75.7428 75.8787 76.2098 686.5283 687.5860 689.5581 690.5659 691.5235 692.7165 693.3781 694.8528 695.2145 695.3340 695.8670 696.0778 696.4256 697.4745 -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 -0.952764 0.467377 0.463147 -0.932470 0.456024 -0.898581 0.467531 0.453261 0.469877 -0.902382 0.461627 -0.913614 0.460241 -0.898754 0.468813 0.468683 -0.958016 0.459326 0.457363 -0.938882 0.452484 0.453019 -0.909003 0.457659 0.459879 -0.940950 0.452887 0.453093 -0.899027 0.467783 0.469942 -0.905310 0.463282 0.447812 -0.895678 0.465172 0.469234 -0.937593 0.455480 0.452005 0.451749 0.458274 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 8.9528 0.5326 0.5369 8.9325 0.5440 8.8986 0.5325 0.5467 0.5301 8.9024 0.5384 8.9136 0.5398 8.8988 0.5312 0.5313 8.9580 0.5407 0.5426 8.9389 0.5475 0.5470 8.9090 0.5423 0.5401 8.9410 0.5471 0.5469 8.8990 0.5322 0.5301 8.9053 0.5367 0.5522 8.8957 0.5348 0.5308 8.9376 0.5445 0.5480 0.5483 0.5417 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 -0.9528 0.4674 0.4631 -0.9325 0.4560 -0.8986 0.4675 0.4533 0.4699 -0.9024 0.4616 -0.9136 0.4602 -0.8988 0.4688 0.4687 -0.9580 0.4593 0.4574 -0.9389 0.4525 0.4530 -0.9090 0.4577 0.4599 -0.9410 0.4529 0.4531 -0.8990 0.4678 0.4699 -0.9053 0.4633 0.4478 -0.8957 0.4652 0.4692 -0.9376 0.4555 0.4520 0.4517 0.4583 1.5894 0.7672 0.8110 1.6163 0.8107 1.6869 0.7663 0.8167 0.8043 1.6742 0.8137 1.6323 0.7725 1.6886 0.7649 0.8073 1.5875 0.8156 0.8153 1.6062 0.8165 0.8174 1.6353 0.7786 0.8138 1.6088 0.8172 0.8174 1.6889 0.7660 0.8048 1.6713 0.8169 0.8008 1.6915 0.8107 0.7644 1.6102 0.8158 0.8196 0.8171 0.8145 1.5894 0.7672 0.8110 1.6163 0.8107 1.6869 0.7663 0.8167 0.8043 1.6742 0.8137 1.6323 0.7725 1.6886 0.7649 0.8073 1.5875 0.8156 0.8153 1.6062 0.8165 0.8174 1.6353 0.7786 0.8138 1.6088 0.8172 0.8174 1.6889 0.7660 0.8048 1.6713 0.8169 0.8008 1.6915 0.8107 0.7644 1.6102 0.8158 0.8196 0.8171 0.8145 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1596 0.6878 0.6781 0.7647 0.6531 0.1588 0.6997 0.6970 0.1757 0.1124 0.7645 0.6265 0.1276 0.1285 0.1196 0.1749 0.6362 0.1174 0.1731 0.7735 0.7631 0.6237 0.1266 0.1344 0.1803 0.6538 0.6882 0.1757 0.1243 0.6970 0.6907 0.1208 0.7699 0.6735 0.1396 0.6954 0.6891 0.1788 0.1219 0.7644 0.6235 0.6375 0.7519 0.6311 0.7631 0.1321 0.6853 0.6991 0 17 0 39 0 41 1 9 2 11 2 22 3 4 3 7 3 35 4 31 5 6 5 8 5 27 5 39 7 9 8 11 9 10 9 40 10 19 11 12 13 14 13 15 13 21 13 41 15 37 16 17 16 18 16 30 18 34 19 20 19 21 20 31 22 23 22 24 24 28 25 26 25 27 25 32 26 28 28 29 28 30 31 32 31 33 34 35 34 36 34 38 37 38 37 40 -0.018554865 -1067.933344279003 0.67118 -0.03534 0.63584 -0.51444 0.10049 -0.41395 -0.28778 0.05746 -0.23032 0.79290 2.01539 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:.9324,1.7688,.4514;2.7559,-4.2484,-1.6811;-1.5022,3.5199,2.7858;-.5275,-3.0324,-2.1247;-.7247,-2.6784,-1.2385;-.1904,.8942,2.8763;.4385,.5574,3.5221;.3996,-3.3254,-2.0495;-.5221,1.7521,3.241;2.2262,-3.4454,-1.6806;2.2116,-3.1289,-.7454;-1.1931,3.2392,3.6784;-1.999,3.016,4.1548;2.9615,.0621,-.2835;3.8693,.357,-.1614;2.8928,-.2239,-1.2298;-.9741,1.4744,-1.4612;-.2529,1.5599,-.796;-.7219,.7203,-2.026;2.058,-2.3523,.7929;1.1025,-2.1573,.7697;2.4693,-1.5054,.5332;-1.9687,3.8532,1.1545;-1.1261,3.845,.689;-2.4079,3.0284,.8623;-2.3838,-.5958,2.0675;-2.7435,.0623,1.4424;-1.6568,-.1099,2.5042;-3.005,1.4392,.2502;-3.8393,1.5111,-.2242;-2.3044,1.3571,-.4474;-.6222,-1.6313,.3076;-1.3128,-1.3661,.9627;-.3655,-.7976,-.102;-.0522,-.5716,-3.146;-.2791,-1.4838,-2.8415;-.3577,-.5184,-4.0572;2.6888,-.8852,-2.7773;1.7534,-.69,-2.9855;.5782,1.4059,1.2849;2.6699,-1.8245,-2.5189;1.6761,1.1838,.2048; 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 1270.4636664918 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 3.228e-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 0.015 sec Total time needed 0.029 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:.9324,1.7688,.4514;2.7559,-4.2484,-1.6811;-1.5022,3.5199,2.7858;-.5275,-3.0324,-2.1247;-.7247,-2.6784,-1.2385;-.1904,.8942,2.8763;.4385,.5574,3.5221;.3996,-3.3254,-2.0495;-.5221,1.7521,3.241;2.2262,-3.4454,-1.6806;2.2116,-3.1289,-.7454;-1.1931,3.2392,3.6784;-1.999,3.016,4.1548;2.9615,.0621,-.2835;3.8693,.357,-.1614;2.8928,-.2239,-1.2298;-.9741,1.4744,-1.4612;-.2529,1.5599,-.796;-.7219,.7203,-2.026;2.058,-2.3523,.7929;1.1025,-2.1573,.7697;2.4693,-1.5054,.5332;-1.9687,3.8532,1.1545;-1.1261,3.845,.689;-2.4079,3.0284,.8623;-2.3838,-.5958,2.0675;-2.7435,.0623,1.4424;-1.6568,-.1099,2.5042;-3.005,1.4392,.2502;-3.8393,1.5111,-.2242;-2.3044,1.3571,-.4474;-.6222,-1.6313,.3076;-1.3128,-1.3661,.9627;-.3655,-.7976,-.102;-.0522,-.5716,-3.146;-.2791,-1.4838,-2.8415;-.3577,-.5184,-4.0572;2.6888,-.8852,-2.7773;1.7534,-.69,-2.9855;.5782,1.4059,1.2849;2.6699,-1.8245,-2.5189;1.6761,1.1838,.2048; 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 3000 GEPOL Volume 1612.1272 GEPOL Surface-area 1262.1159 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.04676864 1270.46366649 -2338.51043514 -4005.75506935 1667.24463421 -0.09695286 -2129.32522199 1061.27845335 2.00637751 70.000004931103 70.000004931103 140.000009862206 -70.149907202732 -6.262036139908 -76.411943342640 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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69.7319 69.8620 69.9880 70.2684 71.0529 72.4560 74.0861 74.2364 74.2772 74.4099 74.4410 74.6233 74.6601 74.7697 74.9565 75.1338 75.4310 75.7399 75.8632 76.1790 686.5328 687.5915 689.5638 690.5710 691.5197 692.7195 693.3881 694.8573 695.2222 695.3400 695.8705 696.0853 696.4295 697.4926 -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 -0.952698 0.467381 0.463329 -0.932600 0.456018 -0.898544 0.467541 0.453290 0.469839 -0.902361 0.461682 -0.913691 0.460192 -0.898788 0.468788 0.468704 -0.957928 0.459350 0.457301 -0.938790 0.452463 0.453015 -0.909216 0.457690 0.459982 -0.941076 0.452960 0.453059 -0.898998 0.467809 0.469978 -0.905368 0.463333 0.447862 -0.895709 0.465234 0.469213 -0.937583 0.455484 0.451913 0.451692 0.458249 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 8.9527 0.5326 0.5367 8.9326 0.5440 8.8985 0.5325 0.5467 0.5302 8.9024 0.5383 8.9137 0.5398 8.8988 0.5312 0.5313 8.9579 0.5406 0.5427 8.9388 0.5475 0.5470 8.9092 0.5423 0.5400 8.9411 0.5470 0.5469 8.8990 0.5322 0.5300 8.9054 0.5367 0.5521 8.8957 0.5348 0.5308 8.9376 0.5445 0.5481 0.5483 0.5418 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 -0.9527 0.4674 0.4633 -0.9326 0.4560 -0.8985 0.4675 0.4533 0.4698 -0.9024 0.4617 -0.9137 0.4602 -0.8988 0.4688 0.4687 -0.9579 0.4594 0.4573 -0.9388 0.4525 0.4530 -0.9092 0.4577 0.4600 -0.9411 0.4530 0.4531 -0.8990 0.4678 0.4700 -0.9054 0.4633 0.4479 -0.8957 0.4652 0.4692 -0.9376 0.4555 0.4519 0.4517 0.4582 1.5894 0.7672 0.8108 1.6163 0.8108 1.6870 0.7663 0.8166 0.8043 1.6742 0.8136 1.6324 0.7726 1.6886 0.7649 0.8073 1.5876 0.8156 0.8153 1.6064 0.8165 0.8174 1.6350 0.7786 0.8138 1.6087 0.8171 0.8175 1.6891 0.7660 0.8047 1.6713 0.8168 0.8006 1.6915 0.8107 0.7645 1.6103 0.8158 0.8196 0.8172 0.8145 1.5894 0.7672 0.8108 1.6163 0.8108 1.6870 0.7663 0.8166 0.8043 1.6742 0.8136 1.6324 0.7726 1.6886 0.7649 0.8073 1.5876 0.8156 0.8153 1.6064 0.8165 0.8174 1.6350 0.7786 0.8138 1.6087 0.8171 0.8175 1.6891 0.7660 0.8047 1.6713 0.8168 0.8006 1.6915 0.8107 0.7645 1.6103 0.8158 0.8196 0.8172 0.8145 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.1598 0.6879 0.6781 0.7646 0.6529 0.1588 0.6994 0.6970 0.1758 0.1127 0.7645 0.6264 0.1278 0.1285 0.1196 0.1750 0.6361 0.1175 0.1731 0.7735 0.7631 0.6235 0.1267 0.1345 0.1804 0.6536 0.6882 0.1760 0.1243 0.6971 0.6907 0.1207 0.7700 0.6732 0.1400 0.6952 0.6890 0.1790 0.1220 0.7643 0.6231 0.6373 0.7520 0.6309 0.7631 0.1322 0.6852 0.6991 0 17 0 39 0 41 1 9 2 11 2 22 3 4 3 7 3 35 4 31 5 6 5 8 5 27 5 39 7 9 8 11 9 10 9 40 10 19 11 12 13 14 13 15 13 21 13 41 15 37 16 17 16 18 16 30 18 34 19 20 19 21 20 31 22 23 22 24 24 28 25 26 25 27 25 32 26 28 28 29 28 30 31 32 31 33 34 35 34 36 34 38 37 38 37 40 -0.018557005 -1067.933365887549 0.66716 -0.03568 0.63148 -0.51223 0.09977 -0.41247 -0.29814 0.05649 -0.24164 0.79202 2.01314 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:.9361,1.7731,.4534;2.7521,-4.2524,-1.6868;-1.5054,3.5196,2.7833;-.5292,-3.0271,-2.1244;-.7248,-2.6726,-1.2379;-.1886,.8979,2.8767;.4383,.5613,3.5247;.3975,-3.3216,-2.0496;-.5235,1.7545,3.2418;2.2242,-3.4481,-1.6847;2.2065,-3.1357,-.748;-1.1941,3.2423,3.6767;-1.9991,3.0185,4.155;2.9598,.0603,-.2826;3.8679,.3538,-.1596;2.8921,-.2267,-1.2289;-.9737,1.4751,-1.4577;-.2504,1.5682,-.7954;-.7175,.7212,-2.021;2.0603,-2.3577,.7896;1.1049,-2.162,.7679;2.4707,-1.5099,.531;-1.9751,3.8467,1.1529;-1.1357,3.8444,.6829;-2.4115,3.0206,.8616;-2.3808,-.5936,2.0685;-2.7412,.064,1.443;-1.6528,-.1072,2.5036;-3.0057,1.4337,.2482;-3.8393,1.5033,-.2285;-2.3031,1.3525,-.4482;-.6208,-1.6306,.3091;-1.3092,-1.3643,.9665;-.3633,-.7965,-.0993;-.0502,-.5679,-3.1443;-.2801,-1.4796,-2.8403;-.356,-.5123,-4.0553;2.6893,-.8871,-2.7757;1.7537,-.6918,-2.9841;.5816,1.41,1.2867;2.6693,-1.8269,-2.5185;1.6778,1.1857,.2057; 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 1270.6194249337 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 3.230e-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:.9361,1.7731,.4534;2.7521,-4.2524,-1.6868;-1.5054,3.5196,2.7833;-.5292,-3.0271,-2.1244;-.7248,-2.6726,-1.2379;-.1886,.8979,2.8767;.4383,.5613,3.5247;.3975,-3.3216,-2.0496;-.5235,1.7545,3.2418;2.2242,-3.4481,-1.6847;2.2065,-3.1357,-.748;-1.1941,3.2423,3.6767;-1.9991,3.0185,4.155;2.9598,.0603,-.2826;3.8679,.3538,-.1596;2.8921,-.2267,-1.2289;-.9737,1.4751,-1.4577;-.2504,1.5682,-.7954;-.7175,.7212,-2.021;2.0603,-2.3577,.7896;1.1049,-2.162,.7679;2.4707,-1.5099,.531;-1.9751,3.8467,1.1529;-1.1357,3.8444,.6829;-2.4115,3.0206,.8616;-2.3808,-.5936,2.0685;-2.7412,.064,1.443;-1.6528,-.1072,2.5036;-3.0057,1.4337,.2482;-3.8393,1.5033,-.2285;-2.3031,1.3525,-.4482;-.6208,-1.6306,.3091;-1.3092,-1.3643,.9665;-.3633,-.7965,-.0993;-.0502,-.5679,-3.1443;-.2801,-1.4796,-2.8403;-.356,-.5123,-4.0553;2.6893,-.8871,-2.7757;1.7537,-.6918,-2.9841;.5816,1.41,1.2867;2.6693,-1.8269,-2.5185;1.6778,1.1857,.2057; 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 2998 GEPOL Volume 1611.7653 GEPOL Surface-area 1261.5299 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.04687234 1270.61942493 -2338.66629728 -4006.06753292 1667.40123564 -0.09691315 -2129.32315221 1061.27627986 2.00637967 70.000004912665 70.000004912665 140.000009825330 -70.149630374557 -6.262158139797 -76.411788514354 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 8.9528 0.5326 0.5366 8.9327 0.5439 8.8985 0.5324 0.5468 0.5302 8.9024 0.5382 8.9138 0.5399 8.8988 0.5313 0.5313 8.9577 0.5408 0.5425 8.9386 0.5476 0.5471 8.9094 0.5423 0.5399 8.9413 0.5469 0.5469 8.8992 0.5321 0.5298 8.9054 0.5367 0.5522 8.8958 0.5346 0.5307 8.9377 0.5445 0.5481 0.5483 0.5418 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 -0.9528 0.4674 0.4634 -0.9327 0.4561 -0.8985 0.4676 0.4532 0.4698 -0.9024 0.4618 -0.9138 0.4601 -0.8988 0.4687 0.4687 -0.9577 0.4592 0.4575 -0.9386 0.4524 0.4529 -0.9094 0.4577 0.4601 -0.9413 0.4531 0.4531 -0.8992 0.4679 0.4702 -0.9054 0.4633 0.4478 -0.8958 0.4654 0.4693 -0.9377 0.4555 0.4519 0.4517 0.4582 1.5892 0.7672 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0.1752 0.6359 0.1177 0.1732 0.7736 0.7631 0.6232 0.1268 0.1345 0.1807 0.6539 0.6878 0.1764 0.1245 0.6974 0.6907 0.1204 0.7700 0.6727 0.1404 0.6947 0.6887 0.1794 0.1225 0.7643 0.6223 0.6369 0.7521 0.6305 0.7631 0.1324 0.6849 0.6989 0 17 0 39 0 41 1 9 2 11 2 22 3 4 3 7 3 35 4 31 5 6 5 8 5 27 5 39 7 9 8 11 9 10 9 40 10 19 11 12 13 14 13 15 13 21 13 41 15 37 16 17 16 18 16 30 18 34 19 20 19 21 20 31 22 23 22 24 24 28 25 26 25 27 25 32 26 28 28 29 28 30 31 32 31 33 34 35 34 36 34 38 37 38 37 40 -0.018561900 -1067.933381317663 0.66318 -0.03649 0.62669 -0.51272 0.09875 -0.41397 -0.29888 0.05322 -0.24565 0.79023 2.00860 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:.9361,1.7731,.4534;2.7521,-4.2524,-1.6868;-1.5054,3.5196,2.7833;-.5292,-3.0271,-2.1244;-.7248,-2.6726,-1.2379;-.1886,.8979,2.8767;.4383,.5613,3.5247;.3975,-3.3216,-2.0496;-.5235,1.7545,3.2418;2.2242,-3.4481,-1.6847;2.2065,-3.1357,-.748;-1.1941,3.2423,3.6767;-1.9991,3.0185,4.155;2.9598,.0603,-.2826;3.8679,.3538,-.1596;2.8921,-.2267,-1.2289;-.9737,1.4751,-1.4577;-.2504,1.5682,-.7954;-.7175,.7212,-2.021;2.0603,-2.3577,.7896;1.1049,-2.162,.7679;2.4707,-1.5099,.531;-1.9751,3.8467,1.1529;-1.1357,3.8444,.6829;-2.4115,3.0206,.8616;-2.3808,-.5936,2.0685;-2.7412,.064,1.443;-1.6528,-.1072,2.5036;-3.0057,1.4337,.2482;-3.8393,1.5033,-.2285;-2.3031,1.3525,-.4482;-.6208,-1.6306,.3091;-1.3092,-1.3643,.9665;-.3633,-.7965,-.0993;-.0502,-.5679,-3.1443;-.2801,-1.4796,-2.8403;-.356,-.5123,-4.0553;2.6893,-.8871,-2.7757;1.7537,-.6918,-2.9841;.5816,1.41,1.2867;2.6693,-1.8269,-2.5185;1.6778,1.1857,.2057; 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 1270.6194249337 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 3.230e-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:.9361,1.7731,.4534;2.7521,-4.2524,-1.6868;-1.5054,3.5196,2.7833;-.5292,-3.0271,-2.1244;-.7248,-2.6726,-1.2379;-.1886,.8979,2.8767;.4383,.5613,3.5247;.3975,-3.3216,-2.0496;-.5235,1.7545,3.2418;2.2242,-3.4481,-1.6847;2.2065,-3.1357,-.748;-1.1941,3.2423,3.6767;-1.9991,3.0185,4.155;2.9598,.0603,-.2826;3.8679,.3538,-.1596;2.8921,-.2267,-1.2289;-.9737,1.4751,-1.4577;-.2504,1.5682,-.7954;-.7175,.7212,-2.021;2.0603,-2.3577,.7896;1.1049,-2.162,.7679;2.4707,-1.5099,.531;-1.9751,3.8467,1.1529;-1.1357,3.8444,.6829;-2.4115,3.0206,.8616;-2.3808,-.5936,2.0685;-2.7412,.064,1.443;-1.6528,-.1072,2.5036;-3.0057,1.4337,.2482;-3.8393,1.5033,-.2285;-2.3031,1.3525,-.4482;-.6208,-1.6306,.3091;-1.3092,-1.3643,.9665;-.3633,-.7965,-.0993;-.0502,-.5679,-3.1443;-.2801,-1.4796,-2.8403;-.356,-.5123,-4.0553;2.6893,-.8871,-2.7757;1.7537,-.6918,-2.9841;.5816,1.41,1.2867;2.6693,-1.8269,-2.5185;1.6778,1.1857,.2057; 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 2998 GEPOL Volume 1611.7653 GEPOL Surface-area 1261.5299 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.04688477 1270.61942493 -2338.66630970 -4006.06830824 1667.40199854 -0.09691365 -2129.32411918 1061.27723441 2.00637878 70.000004912965 70.000004912965 140.000009825931 -70.149655535203 -6.262159162951 -76.411814698155 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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