Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:.0585,.7256,-1.5009;.9577,2.3402,2.4906;-4.7293,.5384,.4547;3.3383,1.358,.8604;3.2034,1.1667,-.0896;2.5677,-2.0972,-2.2327;2.7556,-1.1509,-2.0976;2.5993,1.9527,1.1031;2.4834,-2.466,-1.3271;1.2567,2.9262,1.785;.435,3.1291,1.292;-3.7885,.3589,.3749;-3.7109,-.6196,.2516;-2.3481,2.0996,-1.3245;-2.8931,1.4772,-.808;-1.5292,1.6017,-1.5169;-3.5568,-2.3005,.081;-3.7889,-2.6483,.9471;-2.5924,-2.4718,-.0014;2.1085,-3.0983,.3011;2.2703,-2.3334,.8876;1.1436,-3.1213,.2179;-.1974,-.2132,1.0389;.6465,-.3529,1.5135;-.8059,.2983,1.6188;-.8406,-2.6249,-.0919;-.6466,-2.4279,-1.0298;-.6455,-1.7805,.3694;2.7691,.6759,-1.7441;3.0631,1.2617,-2.4494;1.791,.7839,-1.7004;-.0729,-1.807,-2.6364;.9016,-1.9715,-2.5857;-.3604,-2.1191,-3.5;-1.2344,3.4676,.7215;-1.5659,4.3696,.7369;-1.6498,3.0355,-.063;2.3169,-.8507,1.9227;2.5688,-.9208,2.849;2.7829,-.0481,1.5675;-2.0834,1.2591,2.3518;-1.8377,2.1163,1.9657;-.0068,.4522,-.5563;-2.778,.9282,1.7479;-.0987,-.102,-1.9978; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1458.3689948675 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 3.171e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:.0585,.7256,-1.5009;.9577,2.3402,2.4906;-4.7293,.5384,.4547;3.3383,1.358,.8604;3.2034,1.1667,-.0896;2.5677,-2.0972,-2.2327;2.7556,-1.1509,-2.0976;2.5993,1.9527,1.1031;2.4834,-2.466,-1.3271;1.2567,2.9262,1.785;.435,3.1291,1.292;-3.7885,.3589,.3749;-3.7109,-.6196,.2516;-2.3481,2.0996,-1.3245;-2.8931,1.4772,-.808;-1.5292,1.6017,-1.5169;-3.5568,-2.3005,.081;-3.7889,-2.6483,.9471;-2.5924,-2.4718,-.0014;2.1085,-3.0983,.3011;2.2703,-2.3334,.8876;1.1436,-3.1213,.2179;-.1974,-.2132,1.0389;.6465,-.3529,1.5135;-.8059,.2983,1.6188;-.8406,-2.6249,-.0919;-.6466,-2.4279,-1.0298;-.6455,-1.7805,.3694;2.7691,.6759,-1.7441;3.0631,1.2617,-2.4494;1.791,.7839,-1.7004;-.0729,-1.807,-2.6364;.9016,-1.9715,-2.5857;-.3604,-2.1191,-3.5;-1.2344,3.4676,.7215;-1.5659,4.3696,.7369;-1.6498,3.0355,-.063;2.3169,-.8507,1.9227;2.5688,-.9208,2.849;2.7829,-.0481,1.5675;-2.0834,1.2591,2.3518;-1.8377,2.1163,1.9657;-.0068,.4522,-.5563;-2.778,.9282,1.7479;-.0987,-.102,-1.9978; 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 3199 GEPOL Volume 1717.0206 GEPOL Surface-area 1320.9753 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -1144.34584839 1458.36899487 -2602.71484326 -4486.09125087 1883.37640761 -0.10074077 -2281.41854222 1137.07269383 2.00639638 75.000086273897 75.000086273897 150.000172547794 -75.160469669278 -6.713956298551 -81.874425967829 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3932 -530.2777 -530.2730 -530.2618 -530.2131 -530.1870 -530.1354 -530.0922 -530.0809 -530.0264 -529.9131 -529.8738 -529.8465 -529.8021 -529.7847 -30.6446 -30.4496 -30.3591 -30.3336 -30.2618 -30.1564 -30.0467 -29.9646 -29.9563 -29.8299 -29.6967 -29.5611 -29.5386 -29.4396 -29.3732 -16.3229 -16.2926 -16.2003 -16.1033 -16.0764 -16.0021 -15.9484 -15.9176 -15.8416 -15.7610 -15.7463 -15.6966 -15.6473 -15.5941 -15.5523 -13.7060 -13.3583 -13.1431 -12.9722 -12.8189 -12.6523 -12.4963 -12.2673 -12.2104 -12.0479 -11.8790 -11.7966 -11.6032 -11.4905 -11.2226 -10.2315 -10.1863 -10.1779 -10.1705 -10.1427 -10.0915 -10.0263 -9.9960 -9.9535 -9.9186 -9.8634 -9.8382 -9.7892 -9.7511 -9.7373 2.4532 3.5241 3.7341 4.1271 4.3786 4.9433 5.0312 5.4120 5.5196 6.1314 6.4104 6.7617 6.9415 7.4034 7.6206 8.0040 8.4811 8.6044 8.7328 9.1714 9.2309 9.2658 9.3038 9.5342 9.5584 9.7470 9.9216 9.9719 10.1133 10.1790 21.7724 22.0230 22.4733 22.6824 22.8970 23.0838 23.3215 23.4104 23.6085 23.8496 24.1900 24.3628 24.5197 24.6556 24.8372 24.9974 25.1174 25.3546 25.6110 25.6886 26.1016 26.2471 26.4160 26.6253 26.7696 26.8326 27.1694 27.3667 27.6346 27.7763 27.8226 28.1599 28.2482 28.4850 28.6948 29.0763 29.3050 29.5660 29.8498 29.9820 30.3371 30.4322 30.5391 30.7624 31.1485 31.4347 31.5847 31.7214 31.8630 32.0387 32.3175 32.5775 32.7688 32.9008 33.0572 33.3448 33.6601 33.7486 34.0290 34.2606 34.4506 34.6338 35.0897 35.4275 35.9656 37.0546 37.8146 38.0088 38.2745 38.3804 38.9700 39.8615 40.2725 40.6006 40.8567 46.6094 46.9270 47.5066 47.8654 47.9928 48.1253 48.1749 48.2082 48.2810 48.3473 48.3822 48.4044 48.4507 48.5091 48.5325 48.5405 48.5668 48.5827 48.6053 48.6396 48.6596 48.6836 48.7652 48.8005 48.8195 48.8452 48.8832 48.9032 48.9528 49.0135 49.0319 49.0523 49.1233 49.1301 49.2938 49.3652 49.4359 49.6788 50.1775 50.4786 50.5629 50.7548 51.1084 52.0209 52.5367 52.7649 52.9339 53.2996 53.5333 53.6429 54.0121 54.2092 54.6491 54.7247 54.8425 55.0083 55.4314 55.6142 56.1221 56.4319 67.7107 68.0189 68.4187 68.7014 69.0676 69.4562 69.5521 69.6755 69.8300 70.4604 70.7141 70.7592 70.8554 71.3065 72.2467 73.9910 74.0980 74.1508 74.3893 74.4671 74.6248 74.7682 74.8057 74.9190 75.1418 75.2557 75.4669 75.6689 76.0517 76.4506 686.8327 687.6892 689.3044 691.0131 691.9140 692.2951 693.0686 694.3415 694.7620 695.2987 695.8170 696.2717 696.3464 696.6414 697.3623 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.928395 0.456272 0.467162 -0.950461 0.457717 -0.946030 0.451085 0.452485 0.450203 -0.914331 0.464295 -0.899804 0.470957 -0.943162 0.452389 0.456937 -0.911996 0.460784 0.462289 -0.930881 0.457359 0.441062 -0.935873 0.467655 0.462206 -0.933510 0.459578 0.462077 -0.892901 0.470572 0.471636 -0.901543 0.465111 0.470505 -0.905694 0.466718 0.463374 -0.902516 0.468453 0.469715 -0.937454 0.448612 0.467595 0.456155 0.463591 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9284 0.5437 0.5328 8.9505 0.5423 8.9460 0.5489 0.5475 0.5498 8.9143 0.5357 8.8998 0.5290 8.9432 0.5476 0.5431 8.9120 0.5392 0.5377 8.9309 0.5426 0.5589 8.9359 0.5323 0.5378 8.9335 0.5404 0.5379 8.8929 0.5294 0.5284 8.9015 0.5349 0.5295 8.9057 0.5333 0.5366 8.9025 0.5315 0.5303 8.9375 0.5514 0.5324 0.5438 0.5364 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9284 0.4563 0.4672 -0.9505 0.4577 -0.9460 0.4511 0.4525 0.4502 -0.9143 0.4643 -0.8998 0.4710 -0.9432 0.4524 0.4569 -0.9120 0.4608 0.4623 -0.9309 0.4574 0.4411 -0.9359 0.4677 0.4622 -0.9335 0.4596 0.4621 -0.8929 0.4706 0.4716 -0.9015 0.4651 0.4705 -0.9057 0.4667 0.4634 -0.9025 0.4685 0.4697 -0.9375 0.4486 0.4676 0.4562 0.4636 1.6656 0.7781 0.7658 1.5951 0.8144 1.5961 0.8186 0.8200 0.8247 1.6240 0.8083 1.6845 0.8050 1.6032 0.8178 0.8133 1.6344 0.7718 0.8127 1.6078 0.8139 0.8228 1.6500 0.8048 0.8172 1.6453 0.8110 0.8104 1.6971 0.7638 0.8001 1.6817 0.8104 0.7647 1.6687 0.7673 0.8141 1.6830 0.7656 0.8067 1.6080 0.8188 0.8061 0.8151 0.8069 1.6656 0.7781 0.7658 1.5951 0.8144 1.5961 0.8186 0.8200 0.8247 1.6240 0.8083 1.6845 0.8050 1.6032 0.8178 0.8133 1.6344 0.7718 0.8127 1.6078 0.8139 0.8228 1.6500 0.8048 0.8172 1.6453 0.8110 0.8104 1.6971 0.7638 0.8001 1.6817 0.8104 0.7647 1.6687 0.7673 0.8141 1.6830 0.7656 0.8067 1.6080 0.8188 0.8061 0.8151 0.8069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1300 0.1546 0.6484 0.6744 0.7725 0.7647 0.6789 0.6799 0.1892 0.1356 0.6969 0.6726 0.1804 0.1213 0.1382 0.1535 0.6801 0.1262 0.6310 0.1190 0.1311 0.1718 0.6963 0.6834 0.1778 0.7729 0.6579 0.1538 0.6882 0.7244 0.1254 0.6575 0.6410 0.1409 0.1503 0.1393 0.1713 0.6801 0.6627 0.1285 0.7623 0.6388 0.6259 0.7613 0.1290 0.7653 0.6319 0.1074 0.7636 0.6149 0.7091 0.6835 0 15 0 30 0 42 0 44 1 9 2 11 3 4 3 7 3 39 4 28 5 6 5 8 5 32 6 28 7 9 8 19 9 10 10 34 11 12 11 14 11 43 12 16 13 14 13 15 13 36 16 17 16 18 18 25 19 20 19 21 20 37 22 23 22 24 22 27 22 42 23 37 24 40 25 26 25 27 26 31 28 29 28 30 31 32 31 33 31 44 34 35 34 36 34 41 37 38 37 39 40 41 40 43 -0.020752135 -1144.218962396319 -2.18427 -0.22280 -2.40706 0.96476 0.14150 1.10626 0.39663 -0.08894 0.30769 2.66692 6.77876 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:.0588,.7218,-1.5039;.9667,2.3251,2.4859;-4.7316,.5408,.4546;3.3401,1.3623,.8601;3.2018,1.1706,-.0892;2.5666,-2.0999,-2.2333;2.7551,-1.1533,-2.0984;2.6039,1.9597,1.1045;2.4816,-2.4673,-1.327;1.2564,2.9272,1.7926;.4366,3.1159,1.2941;-3.7904,.3601,.371;-3.7148,-.6187,.2492;-2.3464,2.1007,-1.3239;-2.8927,1.4788,-.8078;-1.5279,1.6013,-1.5157;-3.5575,-2.2996,.079;-3.793,-2.6487,.9443;-2.5925,-2.4698,.0005;2.1093,-3.0951,.3045;2.2687,-2.3267,.8863;1.1443,-3.1208,.2202;-.1967,-.2132,1.0365;.6466,-.3528,1.5123;-.8058,.2989,1.6154;-.8434,-2.6249,-.0902;-.6494,-2.4296,-1.0285;-.6474,-1.7793,.3693;2.7687,.6744,-1.744;3.0613,1.2592,-2.4506;1.7904,.7816,-1.6993;-.0724,-1.8103,-2.6343;.9038,-1.9673,-2.588;-.3598,-2.1186,-3.4992;-1.2313,3.4629,.7225;-1.5664,4.3642,.7485;-1.6548,3.0349,-.0604;2.3159,-.8412,1.9236;2.5651,-.9081,2.8506;2.7843,-.0418,1.5648;-2.0818,1.2587,2.3511;-1.8336,2.1149,1.9634;-.0057,.4483,-.5589;-2.7753,.9275,1.7451;-.0989,-.1062,-2.0003; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1458.5171285450 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 3.165e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:.0588,.7218,-1.5039;.9667,2.3251,2.4859;-4.7316,.5408,.4546;3.3401,1.3623,.8601;3.2018,1.1706,-.0892;2.5666,-2.0999,-2.2333;2.7551,-1.1533,-2.0984;2.6039,1.9597,1.1045;2.4816,-2.4673,-1.327;1.2564,2.9272,1.7926;.4366,3.1159,1.2941;-3.7904,.3601,.371;-3.7148,-.6187,.2492;-2.3464,2.1007,-1.3239;-2.8927,1.4788,-.8078;-1.5279,1.6013,-1.5157;-3.5575,-2.2996,.079;-3.793,-2.6487,.9443;-2.5925,-2.4698,.0005;2.1093,-3.0951,.3045;2.2687,-2.3267,.8863;1.1443,-3.1208,.2202;-.1967,-.2132,1.0365;.6466,-.3528,1.5123;-.8058,.2989,1.6154;-.8434,-2.6249,-.0902;-.6494,-2.4296,-1.0285;-.6474,-1.7793,.3693;2.7687,.6744,-1.744;3.0613,1.2592,-2.4506;1.7904,.7816,-1.6993;-.0724,-1.8103,-2.6343;.9038,-1.9673,-2.588;-.3598,-2.1186,-3.4992;-1.2313,3.4629,.7225;-1.5664,4.3642,.7485;-1.6548,3.0349,-.0604;2.3159,-.8412,1.9236;2.5651,-.9081,2.8506;2.7843,-.0418,1.5648;-2.0818,1.2587,2.3511;-1.8336,2.1149,1.9634;-.0057,.4483,-.5589;-2.7753,.9275,1.7451;-.0989,-.1062,-2.0003; 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 3198 GEPOL Volume 1717.0136 GEPOL Surface-area 1320.7232 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34597682 1458.51712854 -2602.86310537 -4486.35045317 1883.48734780 -0.10094506 -2281.41962597 1137.07364914 2.00639565 75.000089347547 75.000089347547 150.000178695095 -75.160489030949 -6.714041235049 -81.874530265998 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3903 -530.2785 -530.2668 -530.2592 -530.2188 -530.1841 -530.1329 -530.0896 -530.0665 -530.0261 -529.9197 -529.8813 -529.8518 -529.8111 -529.7935 -30.6445 -30.4463 -30.3616 -30.3319 -30.2599 -30.1581 -30.0478 -29.9680 -29.9541 -29.8348 -29.6937 -29.5618 -29.5384 -29.4418 -29.3730 -16.3219 -16.2905 -16.1999 -16.0965 -16.0718 -16.0158 -15.9517 -15.9150 -15.8387 -15.7609 -15.7466 -15.6956 -15.6450 -15.5953 -15.5550 -13.7102 -13.3563 -13.1379 -12.9684 -12.8203 -12.6515 -12.4973 -12.2694 -12.2130 -12.0457 -11.8815 -11.7993 -11.6103 -11.4943 -11.2253 -10.2303 -10.1867 -10.1759 -10.1700 -10.1407 -10.0879 -10.0235 -9.9938 -9.9557 -9.9185 -9.8670 -9.8391 -9.7902 -9.7546 -9.7404 2.4524 3.5249 3.7324 4.1273 4.3786 4.9473 5.0323 5.4106 5.5230 6.1342 6.4085 6.7687 6.9341 7.4030 7.6210 8.0165 8.4848 8.6030 8.7366 9.1760 9.2309 9.2684 9.3029 9.5348 9.5604 9.7443 9.9272 9.9799 10.1186 10.1787 21.7748 22.0221 22.4796 22.6908 22.8983 23.0883 23.3077 23.4141 23.6075 23.8506 24.1881 24.3631 24.5230 24.6588 24.8336 24.9898 25.1105 25.3498 25.6046 25.6890 26.1026 26.2467 26.4112 26.6237 26.7662 26.8229 27.1774 27.3653 27.6365 27.7801 27.8269 28.1572 28.2459 28.4769 28.6943 29.0795 29.3074 29.5745 29.8476 29.9903 30.3315 30.4257 30.5328 30.7479 31.1527 31.4386 31.5928 31.7229 31.8570 32.0429 32.3134 32.5774 32.7559 32.9042 33.0660 33.3508 33.6679 33.7649 34.0360 34.2606 34.4371 34.6484 35.0870 35.4374 35.9627 37.0821 37.8181 38.0176 38.3008 38.3756 38.9705 39.8686 40.2614 40.6171 40.8793 46.6146 46.9321 47.5097 47.8699 47.9899 48.1263 48.1808 48.2033 48.2828 48.3487 48.3747 48.4044 48.4527 48.5092 48.5338 48.5442 48.5621 48.5806 48.6064 48.6389 48.6606 48.6860 48.7640 48.8072 48.8209 48.8489 48.8799 48.9022 48.9542 49.0155 49.0283 49.0534 49.1247 49.1321 49.2935 49.3617 49.4352 49.6755 50.1665 50.4734 50.5523 50.7483 51.1101 52.0182 52.5293 52.7705 52.9316 53.2950 53.5101 53.6480 54.0006 54.2151 54.6488 54.7278 54.8317 55.0195 55.4447 55.5992 56.1326 56.4461 67.7637 68.0126 68.4051 68.7132 69.0741 69.4582 69.5582 69.6767 69.8411 70.4632 70.7249 70.7702 70.8355 71.2653 72.2805 73.9874 74.0942 74.1602 74.4142 74.4942 74.6556 74.7980 74.8157 74.9044 75.1255 75.2343 75.4432 75.6896 76.0488 76.4652 686.8359 687.6987 689.3126 691.0207 691.9137 692.3082 693.0830 694.3385 694.7590 695.3107 695.8249 696.2753 696.3604 696.6460 697.3851 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.928629 0.456187 0.467181 -0.950011 0.457764 -0.945698 0.451119 0.452329 0.450209 -0.914037 0.464271 -0.899840 0.470954 -0.943080 0.452575 0.456846 -0.912282 0.460708 0.462332 -0.930421 0.457300 0.441111 -0.936180 0.467915 0.462130 -0.933675 0.459626 0.462189 -0.893058 0.470485 0.471627 -0.901615 0.465202 0.470442 -0.905978 0.466706 0.463517 -0.902607 0.468399 0.469784 -0.937656 0.448698 0.467675 0.455915 0.463575 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9286 0.5438 0.5328 8.9500 0.5422 8.9457 0.5489 0.5477 0.5498 8.9140 0.5357 8.8998 0.5290 8.9431 0.5474 0.5432 8.9123 0.5393 0.5377 8.9304 0.5427 0.5589 8.9362 0.5321 0.5379 8.9337 0.5404 0.5378 8.8931 0.5295 0.5284 8.9016 0.5348 0.5296 8.9060 0.5333 0.5365 8.9026 0.5316 0.5302 8.9377 0.5513 0.5323 0.5441 0.5364 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9286 0.4562 0.4672 -0.9500 0.4578 -0.9457 0.4511 0.4523 0.4502 -0.9140 0.4643 -0.8998 0.4710 -0.9431 0.4526 0.4568 -0.9123 0.4607 0.4623 -0.9304 0.4573 0.4411 -0.9362 0.4679 0.4621 -0.9337 0.4596 0.4622 -0.8931 0.4705 0.4716 -0.9016 0.4652 0.4704 -0.9060 0.4667 0.4635 -0.9026 0.4684 0.4698 -0.9377 0.4487 0.4677 0.4559 0.4636 1.6654 0.7783 0.7658 1.5957 0.8144 1.5967 0.8185 0.8201 0.8247 1.6243 0.8083 1.6844 0.8050 1.6034 0.8177 0.8134 1.6339 0.7719 0.8127 1.6082 0.8139 0.8226 1.6497 0.8046 0.8173 1.6451 0.8109 0.8102 1.6968 0.7638 0.8001 1.6818 0.8103 0.7647 1.6684 0.7673 0.8139 1.6829 0.7657 0.8066 1.6078 0.8189 0.8059 0.8152 0.8070 1.6654 0.7783 0.7658 1.5957 0.8144 1.5967 0.8185 0.8201 0.8247 1.6243 0.8083 1.6844 0.8050 1.6034 0.8177 0.8134 1.6339 0.7719 0.8127 1.6082 0.8139 0.8226 1.6497 0.8046 0.8173 1.6451 0.8109 0.8102 1.6968 0.7638 0.8001 1.6818 0.8103 0.7647 1.6684 0.7673 0.8139 1.6829 0.7657 0.8066 1.6078 0.8189 0.8059 0.8152 0.8070 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.1301 0.1549 0.6481 0.6739 0.7724 0.7647 0.6789 0.6801 0.1896 0.1355 0.6968 0.6727 0.1809 0.1212 0.1382 0.1534 0.6808 0.1255 0.6310 0.1192 0.1309 0.1718 0.6960 0.6834 0.1783 0.7729 0.6574 0.1543 0.6887 0.7247 0.1248 0.6567 0.6408 0.1411 0.1505 0.1400 0.1717 0.6802 0.6623 0.1283 0.7624 0.6386 0.6254 0.7613 0.1295 0.7653 0.6313 0.1084 0.7636 0.6144 0.7081 0.6839 0 15 0 30 0 42 0 44 1 9 2 11 3 4 3 7 3 39 4 28 5 6 5 8 5 32 6 28 7 9 8 19 9 10 10 34 11 12 11 14 11 43 12 16 13 14 13 15 13 36 16 17 16 18 18 25 19 20 19 21 20 37 22 23 22 24 22 27 22 42 23 37 24 40 25 26 25 27 26 31 28 29 28 30 31 32 31 33 31 44 34 35 34 36 34 41 37 38 37 39 40 41 40 43 -0.020763840 -1144.219042098199 -2.19021 -0.21533 -2.40554 0.95289 0.13901 1.09190 0.38498 -0.08962 0.29536 2.65822 6.75665 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:.0584,.7162,-1.5085;.9748,2.3068,2.4869;-4.7356,.544,.4538;3.3457,1.3703,.8571;3.2025,1.1771,-.091;2.5645,-2.1021,-2.2357;2.7546,-1.1556,-2.1003;2.6115,1.9688,1.1042;2.4806,-2.4682,-1.3286;1.2588,2.9225,1.8055;.4422,3.1091,1.3047;-3.7941,.3629,.365;-3.7197,-.6159,.2434;-2.3446,2.103,-1.3217;-2.8926,1.4807,-.8077;-1.527,1.602,-1.5144;-3.5611,-2.2974,.0754;-3.8001,-2.6484,.9395;-2.5953,-2.4666,.0006;2.1102,-3.0882,.3078;2.2676,-2.318,.8868;1.145,-3.1183,.2255;-.194,-.2148,1.0317;.6508,-.3508,1.5069;-.8039,.2966,1.6105;-.8504,-2.6243,-.0878;-.6541,-2.4317,-1.0262;-.6492,-1.7788,.3702;2.767,.6725,-1.744;3.0577,1.2547,-2.4532;1.788,.7764,-1.7008;-.0715,-1.8134,-2.6321;.9039,-1.9766,-2.5832;-.3578,-2.1163,-3.4991;-1.2287,3.4516,.7276;-1.571,4.3505,.7682;-1.6511,3.0314,-.061;2.3172,-.8261,1.9236;2.5565,-.8871,2.8534;2.7851,-.0266,1.5642;-2.0784,1.2559,2.3477;-1.8273,2.1115,1.9587;-.0062,.4426,-.5633;-2.7733,.9273,1.7412;-.0988,-.1127,-2.0044; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1458.8605125808 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 3.154e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.029 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:.0584,.7162,-1.5085;.9748,2.3068,2.4869;-4.7356,.544,.4538;3.3457,1.3703,.8571;3.2025,1.1771,-.091;2.5645,-2.1021,-2.2357;2.7546,-1.1556,-2.1003;2.6115,1.9688,1.1042;2.4806,-2.4682,-1.3286;1.2588,2.9225,1.8055;.4422,3.1091,1.3047;-3.7941,.3629,.365;-3.7197,-.6159,.2434;-2.3446,2.103,-1.3217;-2.8926,1.4807,-.8077;-1.527,1.602,-1.5144;-3.5611,-2.2974,.0754;-3.8001,-2.6484,.9395;-2.5953,-2.4666,.0006;2.1102,-3.0882,.3078;2.2676,-2.318,.8868;1.145,-3.1183,.2255;-.194,-.2148,1.0317;.6508,-.3508,1.5069;-.8039,.2966,1.6105;-.8504,-2.6243,-.0878;-.6541,-2.4317,-1.0262;-.6492,-1.7788,.3702;2.767,.6725,-1.744;3.0577,1.2547,-2.4532;1.788,.7764,-1.7008;-.0715,-1.8134,-2.6321;.9039,-1.9766,-2.5832;-.3578,-2.1163,-3.4991;-1.2287,3.4516,.7276;-1.571,4.3505,.7682;-1.6511,3.0314,-.061;2.3172,-.8261,1.9236;2.5565,-.8871,2.8534;2.7851,-.0266,1.5642;-2.0784,1.2559,2.3477;-1.8273,2.1115,1.9587;-.0062,.4426,-.5633;-2.7733,.9273,1.7412;-.0988,-.1127,-2.0044; 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 3195 GEPOL Volume 1717.1731 GEPOL Surface-area 1320.5867 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34617961 1458.86051258 -2603.20669219 -4487.02157711 1883.81488492 -0.10086110 -2281.42019676 1137.07401715 2.00639550 75.000092981644 75.000092981644 150.000185963288 -75.160546301146 -6.714259572611 -81.874805873758 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3867 -530.2763 -530.2676 -530.2542 -530.2210 -530.1771 -530.1277 -530.0868 -530.0594 -530.0253 -529.9289 -529.8759 -529.8571 -529.8196 -529.8011 -30.6438 -30.4419 -30.3644 -30.3304 -30.2564 -30.1584 -30.0495 -29.9718 -29.9474 -29.8403 -29.6889 -29.5624 -29.5370 -29.4427 -29.3714 -16.3186 -16.2862 -16.1976 -16.0904 -16.0674 -16.0327 -15.9537 -15.9111 -15.8365 -15.7620 -15.7436 -15.6938 -15.6452 -15.5976 -15.5599 -13.7165 -13.3560 -13.1341 -12.9664 -12.8178 -12.6523 -12.4990 -12.2709 -12.2140 -12.0446 -11.8842 -11.8013 -11.6145 -11.4945 -11.2253 -10.2285 -10.1857 -10.1724 -10.1683 -10.1369 -10.0857 -10.0187 -9.9892 -9.9588 -9.9195 -9.8695 -9.8357 -9.7892 -9.7584 -9.7451 2.4542 3.5287 3.7299 4.1283 4.3791 4.9525 5.0348 5.4077 5.5273 6.1400 6.4095 6.7754 6.9334 7.4027 7.6309 8.0248 8.4891 8.5975 8.7430 9.1830 9.2368 9.2722 9.3115 9.5361 9.5706 9.7490 9.9362 9.9929 10.1257 10.1783 21.7675 22.0215 22.4861 22.6974 22.8919 23.0884 23.2945 23.4185 23.6100 23.8369 24.1897 24.3683 24.5237 24.6624 24.8251 24.9822 25.0961 25.3371 25.5910 25.6828 26.0980 26.2431 26.4088 26.6168 26.7547 26.8176 27.1777 27.3611 27.6328 27.7855 27.8304 28.1500 28.2445 28.4702 28.6960 29.0803 29.3163 29.5857 29.8514 30.0256 30.3236 30.4336 30.5453 30.7460 31.1573 31.4447 31.6045 31.7321 31.8541 32.0505 32.3145 32.5731 32.7433 32.9063 33.0677 33.3604 33.6779 33.7731 34.0381 34.2676 34.4523 34.6807 35.0954 35.4481 35.9639 37.0964 37.8218 38.0285 38.3226 38.3901 38.9556 39.8606 40.2574 40.6441 40.8780 46.6251 46.9383 47.5180 47.8736 47.9898 48.1261 48.1889 48.2014 48.2859 48.3518 48.3716 48.4037 48.4547 48.5133 48.5350 48.5492 48.5568 48.5830 48.6058 48.6351 48.6646 48.6888 48.7636 48.8100 48.8251 48.8479 48.8745 48.9009 48.9580 49.0158 49.0265 49.0537 49.1247 49.1318 49.2923 49.3616 49.4339 49.6725 50.1591 50.4676 50.5369 50.7428 51.1181 52.0136 52.5318 52.7799 52.9264 53.2924 53.4979 53.6543 53.9750 54.2171 54.6363 54.7269 54.8270 55.0318 55.4464 55.5809 56.1387 56.4460 67.7825 67.9955 68.3803 68.7270 69.0909 69.4778 69.5627 69.6828 69.8605 70.4645 70.7260 70.7894 70.8421 71.2384 72.3378 73.9923 74.1058 74.1741 74.4601 74.5310 74.6582 74.8027 74.8120 74.8962 75.1548 75.2477 75.4323 75.7610 76.0466 76.4950 686.8471 687.7078 689.3197 691.0387 691.9172 692.3222 693.1041 694.3356 694.7468 695.3333 695.8381 696.2893 696.3831 696.6589 697.4207 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.929198 0.456244 0.467146 -0.949536 0.457848 -0.945228 0.451077 0.452451 0.450428 -0.913713 0.464228 -0.899825 0.470908 -0.942984 0.452821 0.456817 -0.912734 0.460537 0.462425 -0.929559 0.457331 0.441130 -0.936664 0.468221 0.462059 -0.933975 0.459572 0.462399 -0.893285 0.470345 0.471565 -0.901780 0.465413 0.470367 -0.905997 0.466662 0.463840 -0.902875 0.468335 0.469820 -0.938300 0.448959 0.467688 0.455422 0.463596 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9292 0.5438 0.5329 8.9495 0.5422 8.9452 0.5489 0.5475 0.5496 8.9137 0.5358 8.8998 0.5291 8.9430 0.5472 0.5432 8.9127 0.5395 0.5376 8.9296 0.5427 0.5589 8.9367 0.5318 0.5379 8.9340 0.5404 0.5376 8.8933 0.5297 0.5284 8.9018 0.5346 0.5296 8.9060 0.5333 0.5362 8.9029 0.5317 0.5302 8.9383 0.5510 0.5323 0.5446 0.5364 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9292 0.4562 0.4671 -0.9495 0.4578 -0.9452 0.4511 0.4525 0.4504 -0.9137 0.4642 -0.8998 0.4709 -0.9430 0.4528 0.4568 -0.9127 0.4605 0.4624 -0.9296 0.4573 0.4411 -0.9367 0.4682 0.4621 -0.9340 0.4596 0.4624 -0.8933 0.4703 0.4716 -0.9018 0.4654 0.4704 -0.9060 0.4667 0.4638 -0.9029 0.4683 0.4698 -0.9383 0.4490 0.4677 0.4554 0.4636 1.6649 0.7785 0.7658 1.5965 0.8143 1.5976 0.8186 0.8199 0.8243 1.6247 0.8084 1.6843 0.8050 1.6037 0.8175 0.8134 1.6333 0.7721 0.8127 1.6091 0.8138 0.8223 1.6494 0.8045 0.8175 1.6445 0.8108 0.8100 1.6964 0.7639 0.8003 1.6818 0.8101 0.7648 1.6690 0.7674 0.8135 1.6824 0.7657 0.8067 1.6073 0.8191 0.8058 0.8156 0.8072 1.6649 0.7785 0.7658 1.5965 0.8143 1.5976 0.8186 0.8199 0.8243 1.6247 0.8084 1.6843 0.8050 1.6037 0.8175 0.8134 1.6333 0.7721 0.8127 1.6091 0.8138 0.8223 1.6494 0.8045 0.8175 1.6445 0.8108 0.8100 1.6964 0.7639 0.8003 1.6818 0.8101 0.7648 1.6690 0.7674 0.8135 1.6824 0.7657 0.8067 1.6073 0.8191 0.8058 0.8156 0.8072 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.1300 0.1557 0.6476 0.6730 0.7721 0.7647 0.6789 0.6802 0.1904 0.1354 0.6968 0.6729 0.1816 0.1214 0.1380 0.1529 0.6818 0.1245 0.6311 0.1195 0.1303 0.1718 0.6954 0.6835 0.1790 0.7731 0.6565 0.1551 0.6894 0.7255 0.1238 0.6553 0.6404 0.1416 0.1509 0.1412 0.1721 0.6806 0.6617 0.1279 0.7625 0.6380 0.6244 0.7614 0.1307 0.7653 0.6302 0.1108 0.7636 0.6136 0.7060 0.6847 0 15 0 30 0 42 0 44 1 9 2 11 3 4 3 7 3 39 4 28 5 6 5 8 5 32 6 28 7 9 8 19 9 10 10 34 11 12 11 14 11 43 12 16 13 14 13 15 13 36 16 17 16 18 18 25 19 20 19 21 20 37 22 23 22 24 22 27 22 42 23 37 24 40 25 26 25 27 26 31 28 29 28 30 31 32 31 33 31 44 34 35 34 36 34 41 37 38 37 39 40 41 40 43 -0.020778906 -1144.219126352881 -2.19770 -0.20315 -2.40086 0.94112 0.13758 1.07869 0.38450 -0.09091 0.29359 2.64837 6.73163 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:.0566,.7049,-1.5169;.9891,2.2737,2.4936;-4.7412,.5507,.4502;3.357,1.3867,.8499;3.205,1.1903,-.0963;2.5608,-2.1084,-2.2368;2.7522,-1.1613,-2.1055;2.6249,1.9851,1.1025;2.48,-2.4683,-1.327;1.2662,2.9143,1.8322;.4539,3.099,1.3262;-3.8003,.369,.3547;-3.7277,-.61,.2334;-2.3392,2.1069,-1.3188;-2.8927,1.4854,-.809;-1.5262,1.5997,-1.5157;-3.5692,-2.2924,.0679;-3.8135,-2.6459,.9296;-2.6022,-2.4612,-.0017;2.1113,-3.0767,.3158;2.2672,-2.3033,.8899;1.1464,-3.1115,.2359;-.1891,-.2189,1.0232;.6597,-.347,1.4953;-.7998,.2913,1.6023;-.8631,-2.6241,-.0823;-.6625,-2.4373,-1.0209;-.6546,-1.7777,.3721;2.7628,.6676,-1.7447;3.0508,1.2455,-2.4586;1.7829,.7677,-1.7025;-.0716,-1.8233,-2.6274;.9062,-1.9786,-2.5825;-.3563,-2.1147,-3.4989;-1.2229,3.433,.737;-1.5797,4.3255,.8035;-1.6502,3.0225,-.0555;2.32,-.7988,1.9233;2.5418,-.8471,2.8585;2.7899,-.001,1.561;-2.072,1.2508,2.3398;-1.8171,2.1039,1.9448;-.0084,.4334,-.5707;-2.7699,.9242,1.7359;-.0987,-.1268,-2.0103; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1459.3246848944 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 3.140e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:.0566,.7049,-1.5169;.9891,2.2737,2.4936;-4.7412,.5507,.4502;3.357,1.3867,.8499;3.205,1.1903,-.0963;2.5608,-2.1084,-2.2368;2.7522,-1.1613,-2.1055;2.6249,1.9851,1.1025;2.48,-2.4683,-1.327;1.2662,2.9143,1.8322;.4539,3.099,1.3262;-3.8003,.369,.3547;-3.7277,-.61,.2334;-2.3392,2.1069,-1.3188;-2.8927,1.4854,-.809;-1.5262,1.5997,-1.5157;-3.5692,-2.2924,.0679;-3.8135,-2.6459,.9296;-2.6022,-2.4612,-.0017;2.1113,-3.0767,.3158;2.2672,-2.3033,.8899;1.1464,-3.1115,.2359;-.1891,-.2189,1.0232;.6597,-.347,1.4953;-.7998,.2913,1.6023;-.8631,-2.6241,-.0823;-.6625,-2.4373,-1.0209;-.6546,-1.7777,.3721;2.7628,.6676,-1.7447;3.0508,1.2455,-2.4586;1.7829,.7677,-1.7025;-.0716,-1.8233,-2.6274;.9062,-1.9786,-2.5825;-.3563,-2.1147,-3.4989;-1.2229,3.433,.737;-1.5797,4.3255,.8035;-1.6502,3.0225,-.0555;2.32,-.7988,1.9233;2.5418,-.8471,2.8585;2.7899,-.001,1.561;-2.072,1.2508,2.3398;-1.8171,2.1039,1.9448;-.0084,.4334,-.5707;-2.7699,.9242,1.7359;-.0987,-.1268,-2.0103; 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 3194 GEPOL Volume 1717.6406 GEPOL Surface-area 1320.4233 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1144.34647458 1459.32468489 -2603.67115947 -4487.92022719 1884.24906771 -0.10096585 -2281.41692533 1137.07045075 2.00639892 75.000096182564 75.000096182564 150.000192365127 -75.159941133547 -6.714543490917 -81.874484624463 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3822 -530.2755 -530.2638 -530.2557 -530.2257 -530.1663 -530.1186 -530.0813 -530.0719 -530.0210 -529.9446 -529.8643 -529.8611 -529.8317 -529.8127 -30.6421 -30.4372 -30.3656 -30.3277 -30.2508 -30.1554 -30.0514 -29.9756 -29.9368 -29.8457 -29.6822 -29.5648 -29.5350 -29.4404 -29.3673 -16.3103 -16.2788 -16.1894 -16.0874 -16.0637 -16.0426 -15.9550 -15.9068 -15.8283 -15.7664 -15.7451 -15.6942 -15.6487 -15.5934 -15.5649 -13.7259 -13.3554 -13.1261 -12.9649 -12.8157 -12.6523 -12.5028 -12.2742 -12.2143 -12.0396 -11.8883 -11.8054 -11.6227 -11.4960 -11.2252 -10.2239 -10.1846 -10.1686 -10.1647 -10.1313 -10.0796 -10.0122 -9.9828 -9.9626 -9.9205 -9.8764 -9.8313 -9.7865 -9.7641 -9.7515 2.4547 3.5342 3.7212 4.1270 4.3802 4.9611 5.0356 5.4046 5.5373 6.1490 6.4113 6.7755 6.9301 7.3982 7.6505 8.0245 8.4952 8.5830 8.7624 9.1853 9.2443 9.2873 9.3295 9.5386 9.5794 9.7569 9.9439 10.0141 10.1211 10.1797 21.7581 22.0197 22.4882 22.6989 22.8791 23.0857 23.2747 23.4234 23.6121 23.8298 24.1885 24.3789 24.5280 24.6681 24.8077 24.9645 25.0680 25.3193 25.5723 25.6735 26.0894 26.2368 26.4004 26.6096 26.7343 26.8122 27.1688 27.3531 27.6204 27.7946 27.8404 28.1384 28.2439 28.4554 28.6948 29.0782 29.3271 29.6017 29.8492 30.0955 30.3179 30.4354 30.5696 30.7560 31.1675 31.4538 31.6116 31.7498 31.8555 32.0537 32.3103 32.5679 32.7209 32.9039 33.0671 33.3658 33.6946 33.7799 34.0424 34.2750 34.4726 34.7364 35.1115 35.4704 35.9653 37.1383 37.8163 38.0555 38.3463 38.4159 38.9322 39.8557 40.2383 40.6945 40.9010 46.6390 46.9442 47.5359 47.8824 47.9887 48.1293 48.1968 48.2029 48.2900 48.3577 48.3694 48.4046 48.4581 48.5194 48.5384 48.5488 48.5574 48.5887 48.6074 48.6309 48.6711 48.6915 48.7635 48.8117 48.8328 48.8515 48.8722 48.9006 48.9650 49.0138 49.0256 49.0590 49.1248 49.1326 49.2899 49.3579 49.4366 49.6694 50.1477 50.4586 50.5074 50.7299 51.1313 51.9980 52.5298 52.7864 52.9203 53.2936 53.4684 53.6588 53.9424 54.2209 54.6152 54.7110 54.8136 55.0566 55.4140 55.5617 56.1425 56.4361 67.7234 67.9566 68.3600 68.7483 69.1390 69.5243 69.5758 69.6868 69.8720 70.4631 70.7198 70.7947 70.9058 71.1770 72.4461 74.0090 74.0602 74.2086 74.4866 74.5541 74.7198 74.7911 74.8605 74.8718 75.1764 75.2443 75.4007 75.8069 76.0402 76.5468 686.8572 687.7171 689.3235 691.0610 691.9218 692.3246 693.1390 694.3187 694.7296 695.3770 695.8584 696.3181 696.4158 696.6663 697.4853 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.930099 0.456378 0.467022 -0.948780 0.457934 -0.944435 0.451138 0.452590 0.450647 -0.913173 0.464234 -0.899841 0.470787 -0.942703 0.453248 0.456792 -0.913389 0.460282 0.462518 -0.928092 0.457442 0.441113 -0.937567 0.468788 0.461953 -0.934619 0.459509 0.462781 -0.893661 0.470088 0.471456 -0.902062 0.465714 0.470267 -0.906049 0.466663 0.464447 -0.903100 0.468374 0.469774 -0.939533 0.449324 0.467724 0.454617 0.463499 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9301 0.5436 0.5330 8.9488 0.5421 8.9444 0.5489 0.5474 0.5494 8.9132 0.5358 8.8998 0.5292 8.9427 0.5468 0.5432 8.9134 0.5397 0.5375 8.9281 0.5426 0.5589 8.9376 0.5312 0.5380 8.9346 0.5405 0.5372 8.8937 0.5299 0.5285 8.9021 0.5343 0.5297 8.9060 0.5333 0.5356 8.9031 0.5316 0.5302 8.9395 0.5507 0.5323 0.5454 0.5365 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9301 0.4564 0.4670 -0.9488 0.4579 -0.9444 0.4511 0.4526 0.4506 -0.9132 0.4642 -0.8998 0.4708 -0.9427 0.4532 0.4568 -0.9134 0.4603 0.4625 -0.9281 0.4574 0.4411 -0.9376 0.4688 0.4620 -0.9346 0.4595 0.4628 -0.8937 0.4701 0.4715 -0.9021 0.4657 0.4703 -0.9060 0.4667 0.4644 -0.9031 0.4684 0.4698 -0.9395 0.4493 0.4677 0.4546 0.4635 1.6640 0.7788 0.7660 1.5978 0.8142 1.5990 0.8185 0.8197 0.8239 1.6253 0.8082 1.6840 0.8051 1.6045 0.8172 0.8134 1.6323 0.7723 0.8127 1.6105 0.8134 0.8220 1.6488 0.8042 0.8176 1.6434 0.8108 0.8097 1.6958 0.7641 0.8006 1.6818 0.8097 0.7649 1.6699 0.7673 0.8128 1.6821 0.7657 0.8068 1.6061 0.8196 0.8057 0.8162 0.8075 1.6640 0.7788 0.7660 1.5978 0.8142 1.5990 0.8185 0.8197 0.8239 1.6253 0.8082 1.6840 0.8051 1.6045 0.8172 0.8134 1.6323 0.7723 0.8127 1.6105 0.8134 0.8220 1.6488 0.8042 0.8176 1.6434 0.8108 0.8097 1.6958 0.7641 0.8006 1.6818 0.8097 0.7649 1.6699 0.7673 0.8128 1.6821 0.7657 0.8068 1.6061 0.8196 0.8057 0.8162 0.8075 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.1299 0.1569 0.6467 0.6716 0.7716 0.7648 0.6790 0.6804 0.1915 0.1352 0.6966 0.6733 0.1827 0.1215 0.1377 0.1522 0.6835 0.1225 0.6313 0.1200 0.1294 0.1717 0.6945 0.6836 0.1803 0.7733 0.6553 0.1564 0.6908 0.7268 0.1220 0.6528 0.6398 0.1426 0.1517 0.1433 0.1729 0.6813 0.6604 0.1271 0.7628 0.6371 0.6230 0.7614 0.1326 0.7653 0.6281 0.1154 0.7635 0.6125 0.7019 0.6863 0 15 0 30 0 42 0 44 1 9 2 11 3 4 3 7 3 39 4 28 5 6 5 8 5 32 6 28 7 9 8 19 9 10 10 34 11 12 11 14 11 43 12 16 13 14 13 15 13 36 16 17 16 18 18 25 19 20 19 21 20 37 22 23 22 24 22 27 22 42 23 37 24 40 25 26 25 27 26 31 28 29 28 30 31 32 31 33 31 44 34 35 34 36 34 41 37 38 37 39 40 41 40 43 -0.020802435 -1144.219230462556 -2.21873 -0.18175 -2.40048 0.93637 0.13592 1.07229 0.37118 -0.09257 0.27861 2.64381 6.72003 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:.054,.6981,-1.5214;.999,2.2541,2.5007;-4.7438,.5561,.4452;3.3649,1.3989,.8431;3.2063,1.2006,-.1017;2.5591,-2.1104,-2.2362;2.7502,-1.1633,-2.1058;2.6337,1.9961,1.1014;2.4795,-2.4693,-1.326;1.2725,2.909,1.8506;.4605,3.0907,1.3419;-3.8039,.373,.3488;-3.7329,-.6061,.2275;-2.3358,2.1098,-1.3173;-2.892,1.488,-.8105;-1.5257,1.5998,-1.5181;-3.5753,-2.2885,.0616;-3.8234,-2.6416,.9219;-2.6079,-2.4584,-.0041;2.1126,-3.0689,.3219;2.2686,-2.2939,.8936;1.148,-3.1054,.2434;-.1863,-.2228,1.0184;.6651,-.3461,1.4881;-.7971,.2876,1.5975;-.8709,-2.6242,-.0798;-.6686,-2.4398,-1.0182;-.659,-1.7778,.3734;2.7593,.6658,-1.746;3.0455,1.2405,-2.4633;1.7789,.7637,-1.7043;-.0723,-1.8288,-2.6263;.9048,-1.9889,-2.578;-.3552,-2.1149,-3.5003;-1.2204,3.4219,.7457;-1.5859,4.3091,.8227;-1.6441,3.015,-.0509;2.3221,-.7812,1.9229;2.5344,-.8202,2.8608;2.7959,.0134,1.5575;-2.0688,1.246,2.3346;-1.8111,2.0972,1.9356;-.0097,.428,-.5746;-2.7684,.9203,1.7333;-.0998,-.1353,-2.0131; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1459.4928364144 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 3.138e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:.054,.6981,-1.5214;.999,2.2541,2.5007;-4.7438,.5561,.4452;3.3649,1.3989,.8431;3.2063,1.2006,-.1017;2.5591,-2.1104,-2.2362;2.7502,-1.1633,-2.1058;2.6337,1.9961,1.1014;2.4795,-2.4693,-1.326;1.2725,2.909,1.8506;.4605,3.0907,1.3419;-3.8039,.373,.3488;-3.7329,-.6061,.2275;-2.3358,2.1098,-1.3173;-2.892,1.488,-.8105;-1.5257,1.5998,-1.5181;-3.5753,-2.2885,.0616;-3.8234,-2.6416,.9219;-2.6079,-2.4584,-.0041;2.1126,-3.0689,.3219;2.2686,-2.2939,.8936;1.148,-3.1054,.2434;-.1863,-.2228,1.0184;.6651,-.3461,1.4881;-.7971,.2876,1.5975;-.8709,-2.6242,-.0798;-.6686,-2.4398,-1.0182;-.659,-1.7778,.3734;2.7593,.6658,-1.746;3.0455,1.2405,-2.4633;1.7789,.7637,-1.7043;-.0723,-1.8288,-2.6263;.9048,-1.9889,-2.578;-.3552,-2.1149,-3.5003;-1.2204,3.4219,.7457;-1.5859,4.3091,.8227;-1.6441,3.015,-.0509;2.3221,-.7812,1.9229;2.5344,-.8202,2.8608;2.7959,.0134,1.5575;-2.0688,1.246,2.3346;-1.8111,2.0972,1.9356;-.0097,.428,-.5746;-2.7684,.9203,1.7333;-.0998,-.1353,-2.0131; 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 3195 GEPOL Volume 1718.0299 GEPOL Surface-area 1320.5237 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34660108 1459.49283641 -2603.83943749 -4488.22870127 1884.38926378 -0.10100858 -2281.41505347 1137.06845240 2.00640080 75.000094800063 75.000094800063 150.000189600125 -75.159793730281 -6.714679227382 -81.874472957663 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3792 -530.2734 -530.2595 -530.2575 -530.2219 -530.1572 -530.1131 -530.0884 -530.0764 -530.0155 -529.9544 -529.8659 -529.8477 -529.8343 -529.8169 -30.6410 -30.4374 -30.3657 -30.3283 -30.2496 -30.1522 -30.0521 -29.9782 -29.9316 -29.8486 -29.6799 -29.5664 -29.5334 -29.4388 -29.3643 -16.3044 -16.2756 -16.1835 -16.0949 -16.0647 -16.0378 -15.9555 -15.9071 -15.8274 -15.7712 -15.7462 -15.6960 -15.6503 -15.5906 -15.5675 -13.7289 -13.3555 -13.1208 -12.9640 -12.8144 -12.6522 -12.5038 -12.2741 -12.2122 -12.0392 -11.8894 -11.8082 -11.6279 -11.4989 -11.2238 -10.2219 -10.1834 -10.1661 -10.1635 -10.1298 -10.0755 -10.0101 -9.9798 -9.9624 -9.9223 -9.8771 -9.8282 -9.7833 -9.7661 -9.7532 2.4544 3.5388 3.7147 4.1271 4.3813 4.9681 5.0385 5.4049 5.5446 6.1546 6.4147 6.7718 6.9350 7.3949 7.6641 8.0187 8.4967 8.5723 8.7720 9.1884 9.2470 9.3014 9.3429 9.5403 9.5856 9.7612 9.9442 10.0247 10.1076 10.1812 21.7563 22.0208 22.4905 22.7000 22.8756 23.0871 23.2622 23.4288 23.6152 23.8211 24.1886 24.3842 24.5284 24.6730 24.8007 24.9585 25.0533 25.3161 25.5664 25.6669 26.0868 26.2330 26.4013 26.6091 26.7229 26.8183 27.1602 27.3521 27.6144 27.7982 27.8467 28.1296 28.2454 28.4483 28.6937 29.0759 29.3348 29.6026 29.8464 30.1353 30.3062 30.4290 30.5845 30.7738 31.1742 31.4596 31.6108 31.7620 31.8550 32.0479 32.3067 32.5643 32.7272 32.9020 33.0672 33.3709 33.7034 33.7806 34.0403 34.2737 34.4876 34.7619 35.1244 35.4803 35.9678 37.1502 37.8077 38.0670 38.3562 38.4360 38.9206 39.8456 40.2413 40.7240 40.9026 46.6439 46.9449 47.5470 47.8830 47.9912 48.1293 48.1976 48.2061 48.2904 48.3597 48.3688 48.4050 48.4590 48.5208 48.5380 48.5459 48.5595 48.5906 48.6083 48.6285 48.6728 48.6909 48.7645 48.8113 48.8363 48.8509 48.8746 48.8999 48.9698 49.0129 49.0280 49.0631 49.1215 49.1320 49.2912 49.3607 49.4392 49.6701 50.1426 50.4539 50.4961 50.7271 51.1356 51.9953 52.5291 52.7843 52.9151 53.2953 53.4563 53.6600 53.9263 54.2189 54.6028 54.7057 54.8156 55.0717 55.3843 55.5577 56.1439 56.4374 67.6619 67.9298 68.3661 68.7533 69.1748 69.5515 69.6122 69.6946 69.8690 70.4724 70.7114 70.8019 70.9497 71.1438 72.5202 74.0121 74.0453 74.2229 74.4643 74.5779 74.7336 74.7914 74.8300 74.8951 75.1881 75.2587 75.3881 75.7850 76.0463 76.5792 686.8633 687.7220 689.3219 691.0703 691.9246 692.3202 693.1479 694.3101 694.7222 695.3998 695.8635 696.3352 696.4335 696.6618 697.5257 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.930560 0.456414 0.466903 -0.948518 0.457930 -0.944158 0.451120 0.452610 0.450810 -0.912778 0.464167 -0.899885 0.470699 -0.942647 0.453385 0.456862 -0.913576 0.460180 0.462505 -0.927291 0.457532 0.441069 -0.938185 0.469157 0.461862 -0.934936 0.459358 0.463015 -0.893762 0.469959 0.471388 -0.902129 0.465832 0.470240 -0.905669 0.466752 0.464659 -0.902875 0.468463 0.469611 -0.940416 0.449619 0.467682 0.454168 0.463434 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9306 0.5436 0.5331 8.9485 0.5421 8.9442 0.5489 0.5474 0.5492 8.9128 0.5358 8.8999 0.5293 8.9426 0.5466 0.5431 8.9136 0.5398 0.5375 8.9273 0.5425 0.5589 8.9382 0.5308 0.5381 8.9349 0.5406 0.5370 8.8938 0.5300 0.5286 8.9021 0.5342 0.5298 8.9057 0.5332 0.5353 8.9029 0.5315 0.5304 8.9404 0.5504 0.5323 0.5458 0.5366 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9306 0.4564 0.4669 -0.9485 0.4579 -0.9442 0.4511 0.4526 0.4508 -0.9128 0.4642 -0.8999 0.4707 -0.9426 0.4534 0.4569 -0.9136 0.4602 0.4625 -0.9273 0.4575 0.4411 -0.9382 0.4692 0.4619 -0.9349 0.4594 0.4630 -0.8938 0.4700 0.4714 -0.9021 0.4658 0.4702 -0.9057 0.4668 0.4647 -0.9029 0.4685 0.4696 -0.9404 0.4496 0.4677 0.4542 0.4634 1.6636 0.7790 0.7661 1.5981 0.8142 1.5995 0.8186 0.8196 0.8236 1.6258 0.8079 1.6838 0.8052 1.6048 0.8171 0.8133 1.6320 0.7724 0.8127 1.6112 0.8131 0.8218 1.6484 0.8040 0.8178 1.6427 0.8108 0.8095 1.6956 0.7642 0.8007 1.6818 0.8096 0.7649 1.6710 0.7672 0.8127 1.6825 0.7656 0.8070 1.6052 0.8198 0.8057 0.8166 0.8078 1.6636 0.7790 0.7661 1.5981 0.8142 1.5995 0.8186 0.8196 0.8236 1.6258 0.8079 1.6838 0.8052 1.6048 0.8171 0.8133 1.6320 0.7724 0.8127 1.6112 0.8131 0.8218 1.6484 0.8040 0.8178 1.6427 0.8108 0.8095 1.6956 0.7642 0.8007 1.6818 0.8096 0.7649 1.6710 0.7672 0.8127 1.6825 0.7656 0.8070 1.6052 0.8198 0.8057 0.8166 0.8078 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.1298 0.1575 0.6464 0.6708 0.7714 0.7649 0.6790 0.6806 0.1918 0.1351 0.6965 0.6736 0.1830 0.1217 0.1375 0.1517 0.6845 0.1213 0.6313 0.1202 0.1288 0.1718 0.6941 0.6836 0.1809 0.7734 0.6548 0.1569 0.6915 0.7276 0.1210 0.6513 0.6394 0.1433 0.1522 0.1446 0.1735 0.6820 0.6596 0.1265 0.7629 0.6367 0.6225 0.7614 0.1335 0.7651 0.6273 0.1183 0.7634 0.6125 0.6992 0.6873 0 15 0 30 0 42 0 44 1 9 2 11 3 4 3 7 3 39 4 28 5 6 5 8 5 32 6 28 7 9 8 19 9 10 10 34 11 12 11 14 11 43 12 16 13 14 13 15 13 36 16 17 16 18 18 25 19 20 19 21 20 37 22 23 22 24 22 27 22 42 23 37 24 40 25 26 25 27 26 31 28 29 28 30 31 32 31 33 31 44 34 35 34 36 34 41 37 38 37 39 40 41 40 43 -0.020813511 -1144.219285948478 -2.22727 -0.17029 -2.39756 0.91869 0.13688 1.05557 0.36171 -0.09272 0.26899 2.63342 6.69361 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:.0495,.6883,-1.5274;1.0109,2.2308,2.5117;-4.7468,.5641,.4371;3.3769,1.4159,.831;3.2075,1.2151,-.1116;2.5571,-2.114,-2.2319;2.7465,-1.166,-2.1064;2.6462,2.0096,1.0991;2.4794,-2.4686,-1.3202;1.2828,2.8988,1.8743;.4706,3.0838,1.3659;-3.808,.3786,.3402;-3.7391,-.6004,.2177;-2.3303,2.1139,-1.3169;-2.891,1.493,-.8138;-1.5244,1.5996,-1.5221;-3.5852,-2.2822,.0513;-3.839,-2.6343,.91;-2.6176,-2.4543,-.0088;2.1146,-3.0595,.3327;2.2716,-2.2818,.9004;1.1504,-3.0973,.2559;-.1819,-.2291,1.0129;.6739,-.3435,1.4785;-.7939,.2797,1.5924;-.8818,-2.6254,-.0758;-.6757,-2.4461,-1.0141;-.6635,-1.7793,.3754;2.7537,.664,-1.7493;3.0373,1.2342,-2.4714;1.7728,.7587,-1.7083;-.0746,-1.8397,-2.6252;.9034,-1.9956,-2.5765;-.3546,-2.1175,-3.5028;-1.2138,3.407,.7564;-1.5976,4.2842,.8538;-1.6357,3.0056,-.0442;2.3275,-.7584,1.9215;2.5253,-.7839,2.8632;2.8036,.0343,1.5547;-2.0642,1.238,2.3275;-1.8028,2.0875,1.925;-.0139,.4209,-.5798;-2.7674,.9152,1.73;-.1022,-.1474,-2.0164; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1459.5907815398 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 3.135e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:.0495,.6883,-1.5274;1.0109,2.2308,2.5117;-4.7468,.5641,.4371;3.3769,1.4159,.831;3.2075,1.2151,-.1116;2.5571,-2.114,-2.2319;2.7465,-1.166,-2.1064;2.6462,2.0096,1.0991;2.4794,-2.4686,-1.3202;1.2828,2.8988,1.8743;.4706,3.0838,1.3659;-3.808,.3786,.3402;-3.7391,-.6004,.2177;-2.3303,2.1139,-1.3169;-2.891,1.493,-.8138;-1.5244,1.5996,-1.5221;-3.5852,-2.2822,.0513;-3.839,-2.6343,.91;-2.6176,-2.4543,-.0088;2.1146,-3.0595,.3327;2.2716,-2.2818,.9004;1.1504,-3.0973,.2559;-.1819,-.2291,1.0129;.6739,-.3435,1.4785;-.7939,.2797,1.5924;-.8818,-2.6254,-.0758;-.6757,-2.4461,-1.0141;-.6635,-1.7793,.3754;2.7537,.664,-1.7493;3.0373,1.2342,-2.4714;1.7728,.7587,-1.7083;-.0746,-1.8397,-2.6252;.9034,-1.9956,-2.5765;-.3546,-2.1175,-3.5028;-1.2138,3.407,.7564;-1.5976,4.2842,.8538;-1.6357,3.0056,-.0442;2.3275,-.7584,1.9215;2.5253,-.7839,2.8632;2.8036,.0343,1.5547;-2.0642,1.238,2.3275;-1.8028,2.0875,1.925;-.0139,.4209,-.5798;-2.7674,.9152,1.73;-.1022,-.1474,-2.0164; 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 3190 GEPOL Volume 1718.6526 GEPOL Surface-area 1320.7412 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34668522 1459.59078154 -2603.93746676 -4488.40133974 1884.46387299 -0.10126475 -2281.41498580 1137.06830059 2.00640101 75.000094503629 75.000094503629 150.000189007257 -75.159808798127 -6.714781762829 -81.874590560955 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3766 -530.2732 -530.2687 -530.2502 -530.2309 -530.1500 -530.1101 -530.0967 -530.0705 -530.0084 -529.9668 -529.8660 -529.8357 -529.8323 -529.8178 -30.6399 -30.4380 -30.3669 -30.3307 -30.2488 -30.1491 -30.0536 -29.9812 -29.9259 -29.8537 -29.6774 -29.5678 -29.5302 -29.4363 -29.3604 -16.2961 -16.2723 -16.1764 -16.1001 -16.0669 -16.0310 -15.9555 -15.9086 -15.8249 -15.7780 -15.7512 -15.6989 -15.6540 -15.5900 -15.5725 -13.7298 -13.3541 -13.1157 -12.9662 -12.8149 -12.6521 -12.5057 -12.2745 -12.2080 -12.0364 -11.8900 -11.8109 -11.6312 -11.5030 -11.2233 -10.2196 -10.1835 -10.1637 -10.1622 -10.1300 -10.0710 -10.0082 -9.9771 -9.9620 -9.9244 -9.8790 -9.8253 -9.7793 -9.7678 -9.7534 2.4536 3.5426 3.7059 4.1242 4.3819 4.9764 5.0407 5.4045 5.5533 6.1609 6.4162 6.7676 6.9372 7.3881 7.6794 8.0123 8.4985 8.5573 8.7848 9.1865 9.2469 9.3190 9.3555 9.5456 9.5869 9.7689 9.9449 10.0355 10.0940 10.1845 21.7539 22.0237 22.4926 22.7012 22.8691 23.0847 23.2489 23.4321 23.6182 23.8230 24.1867 24.3968 24.5305 24.6799 24.7913 24.9524 25.0354 25.3174 25.5584 25.6623 26.0808 26.2313 26.4013 26.6037 26.7061 26.8245 27.1494 27.3470 27.6058 27.8032 27.8510 28.1133 28.2433 28.4366 28.6891 29.0739 29.3439 29.6065 29.8384 30.1812 30.3025 30.4240 30.6208 30.8179 31.1780 31.4618 31.6045 31.7761 31.8582 32.0394 32.2988 32.5519 32.7187 32.9008 33.0595 33.3709 33.7041 33.7760 34.0374 34.2683 34.5160 34.7905 35.1363 35.4901 35.9658 37.1688 37.7879 38.0829 38.3663 38.4630 38.9100 39.8372 40.2345 40.7578 40.9233 46.6499 46.9468 47.5608 47.8854 47.9929 48.1311 48.1979 48.2087 48.2912 48.3628 48.3714 48.4055 48.4607 48.5223 48.5390 48.5457 48.5633 48.5903 48.6137 48.6278 48.6764 48.6873 48.7636 48.8080 48.8435 48.8520 48.8793 48.9002 48.9739 49.0110 49.0292 49.0668 49.1164 49.1346 49.2959 49.3631 49.4462 49.6742 50.1417 50.4403 50.4798 50.7209 51.1425 51.9841 52.5353 52.7791 52.9128 53.3011 53.4389 53.6589 53.9195 54.2229 54.5893 54.6896 54.8145 55.0902 55.3391 55.5541 56.1427 56.4211 67.6210 67.8923 68.3704 68.7548 69.2025 69.5418 69.6765 69.6940 69.8604 70.4746 70.7033 70.8154 70.9880 71.1336 72.6000 73.9825 74.0365 74.2373 74.4345 74.5845 74.7478 74.8155 74.8440 74.8923 75.1939 75.2693 75.3909 75.7612 76.0598 76.6156 686.8686 687.7290 689.3183 691.0759 691.9266 692.3172 693.1519 694.2984 694.7093 695.4290 695.8648 696.3520 696.4471 696.6568 697.5686 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.930936 0.456366 0.466753 -0.948482 0.457845 -0.943968 0.451113 0.452735 0.450889 -0.912151 0.464103 -0.900056 0.470633 -0.942654 0.453459 0.456973 -0.913707 0.460135 0.462486 -0.926240 0.457797 0.440944 -0.938911 0.469544 0.461818 -0.935489 0.459151 0.463308 -0.893853 0.469824 0.471358 -0.902150 0.465886 0.470228 -0.905291 0.466988 0.464982 -0.902438 0.468637 0.469260 -0.941450 0.449938 0.467654 0.453681 0.463285 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9309 0.5436 0.5332 8.9485 0.5422 8.9440 0.5489 0.5473 0.5491 8.9122 0.5359 8.9001 0.5294 8.9427 0.5465 0.5430 8.9137 0.5399 0.5375 8.9262 0.5422 0.5591 8.9389 0.5305 0.5382 8.9355 0.5408 0.5367 8.8939 0.5302 0.5286 8.9022 0.5341 0.5298 8.9053 0.5330 0.5350 8.9024 0.5314 0.5307 8.9414 0.5501 0.5323 0.5463 0.5367 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9309 0.4564 0.4668 -0.9485 0.4578 -0.9440 0.4511 0.4527 0.4509 -0.9122 0.4641 -0.9001 0.4706 -0.9427 0.4535 0.4570 -0.9137 0.4601 0.4625 -0.9262 0.4578 0.4409 -0.9389 0.4695 0.4618 -0.9355 0.4592 0.4633 -0.8939 0.4698 0.4714 -0.9022 0.4659 0.4702 -0.9053 0.4670 0.4650 -0.9024 0.4686 0.4693 -0.9414 0.4499 0.4677 0.4537 0.4633 1.6632 0.7792 0.7662 1.5982 0.8143 1.5997 0.8186 0.8193 0.8234 1.6265 0.8075 1.6834 0.8053 1.6051 0.8171 0.8132 1.6318 0.7724 0.8128 1.6122 0.8126 0.8216 1.6478 0.8039 0.8178 1.6414 0.8109 0.8093 1.6955 0.7643 0.8008 1.6818 0.8095 0.7649 1.6722 0.7670 0.8124 1.6832 0.7654 0.8075 1.6042 0.8201 0.8057 0.8171 0.8081 1.6632 0.7792 0.7662 1.5982 0.8143 1.5997 0.8186 0.8193 0.8234 1.6265 0.8075 1.6834 0.8053 1.6051 0.8171 0.8132 1.6318 0.7724 0.8128 1.6122 0.8126 0.8216 1.6478 0.8039 0.8178 1.6414 0.8109 0.8093 1.6955 0.7643 0.8008 1.6818 0.8095 0.7649 1.6722 0.7670 0.8124 1.6832 0.7654 0.8075 1.6042 0.8201 0.8057 0.8171 0.8081 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.1298 0.1581 0.6459 0.6702 0.7712 0.7651 0.6791 0.6807 0.1919 0.1351 0.6964 0.6740 0.1829 0.1218 0.1372 0.1511 0.6857 0.1197 0.6312 0.1205 0.1281 0.1719 0.6938 0.6837 0.1813 0.7734 0.6545 0.1573 0.6923 0.7287 0.1196 0.6497 0.6388 0.1441 0.1527 0.1458 0.1742 0.6830 0.6587 0.1256 0.7630 0.6363 0.6225 0.7614 0.1344 0.7649 0.6265 0.1217 0.7632 0.6129 0.6960 0.6885 0 15 0 30 0 42 0 44 1 9 2 11 3 4 3 7 3 39 4 28 5 6 5 8 5 32 6 28 7 9 8 19 9 10 10 34 11 12 11 14 11 43 12 16 13 14 13 15 13 36 16 17 16 18 18 25 19 20 19 21 20 37 22 23 22 24 22 27 22 42 23 37 24 40 25 26 25 27 26 31 28 29 28 30 31 32 31 33 31 44 34 35 34 36 34 41 37 38 37 39 40 41 40 43 -0.020821485 -1144.219333908292 -2.25599 -0.15898 -2.41497 0.92194 0.13790 1.05984 0.35952 -0.09102 0.26851 2.65093 6.73814 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:.0477,.6876,-1.527;1.0116,2.2339,2.5137;-4.7461,.5659,.4343;3.3774,1.4183,.8282;3.2076,1.2168,-.114;2.5579,-2.113,-2.2283;2.7456,-1.1646,-2.1039;2.6452,2.0094,1.0975;2.4796,-2.4675,-1.3167;1.2847,2.898,1.8737;.4708,3.085,1.3683;-3.8074,.3794,.3393;-3.7391,-.5997,.2155;-2.3292,2.115,-1.3182;-2.8904,1.4946,-.8154;-1.5236,1.6003,-1.5233;-3.5869,-2.2808,.0485;-3.8419,-2.6319,.9073;-2.6198,-2.454,-.0105;2.1153,-3.0598,.3355;2.2726,-2.2826,.9038;1.151,-3.0973,.2587;-.1817,-.2305,1.0142;.6741,-.3438,1.4794;-.7942,.2781,1.5934;-.8817,-2.6267,-.0757;-.676,-2.4478,-1.014;-.6638,-1.7806,.3755;2.7523,.666,-1.751;3.0355,1.2356,-2.4736;1.7715,.7604,-1.7096;-.0757,-1.842,-2.6265;.9019,-1.9975,-2.5764;-.3545,-2.1209,-3.504;-1.2118,3.4077,.7578;-1.5993,4.2823,.857;-1.6341,3.0061,-.042;2.3296,-.7588,1.921;2.5292,-.7818,2.8617;2.8062,.0321,1.552;-2.0649,1.235,2.3283;-1.8024,2.0847,1.9274;-.0146,.42,-.5795;-2.7678,.9132,1.7299;-.1037,-.1476,-2.0163; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1459.4037842006 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 3.140e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:.0477,.6876,-1.527;1.0116,2.2339,2.5137;-4.7461,.5659,.4343;3.3774,1.4183,.8282;3.2076,1.2168,-.114;2.5579,-2.113,-2.2283;2.7456,-1.1646,-2.1039;2.6452,2.0094,1.0975;2.4796,-2.4675,-1.3167;1.2847,2.898,1.8737;.4708,3.085,1.3683;-3.8074,.3794,.3393;-3.7391,-.5997,.2155;-2.3292,2.115,-1.3182;-2.8904,1.4946,-.8154;-1.5236,1.6003,-1.5233;-3.5869,-2.2808,.0485;-3.8419,-2.6319,.9073;-2.6198,-2.454,-.0105;2.1153,-3.0598,.3355;2.2726,-2.2826,.9038;1.151,-3.0973,.2587;-.1817,-.2305,1.0142;.6741,-.3438,1.4794;-.7942,.2781,1.5934;-.8817,-2.6267,-.0757;-.676,-2.4478,-1.014;-.6638,-1.7806,.3755;2.7523,.666,-1.751;3.0355,1.2356,-2.4736;1.7715,.7604,-1.7096;-.0757,-1.842,-2.6265;.9019,-1.9975,-2.5764;-.3545,-2.1209,-3.504;-1.2118,3.4077,.7578;-1.5993,4.2823,.857;-1.6341,3.0061,-.042;2.3296,-.7588,1.921;2.5292,-.7818,2.8617;2.8062,.0321,1.552;-2.0649,1.235,2.3283;-1.8024,2.0847,1.9274;-.0146,.42,-.5795;-2.7678,.9132,1.7299;-.1037,-.1476,-2.0163; 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 3194 GEPOL Volume 1718.7389 GEPOL Surface-area 1320.9998 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34661573 1459.40378420 -2603.75039993 -4488.02722165 1884.27682171 -0.10132391 -2281.42135529 1137.07473956 2.00639525 75.000097634912 75.000097634912 150.000195269823 -75.160648188708 -6.714719050180 -81.875367238887 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3753 -530.2744 -530.2734 -530.2503 -530.2354 -530.1536 -530.1140 -530.0939 -530.0688 -530.0044 -529.9667 -529.8631 -529.8358 -529.8335 -529.8075 -30.6407 -30.4395 -30.3699 -30.3351 -30.2512 -30.1511 -30.0546 -29.9828 -29.9288 -29.8570 -29.6787 -29.5671 -29.5306 -29.4381 -29.3626 -16.2981 -16.2748 -16.1776 -16.1033 -16.0682 -16.0305 -15.9575 -15.9107 -15.8275 -15.7795 -15.7532 -15.7003 -15.6547 -15.5933 -15.5741 -13.7262 -13.3540 -13.1175 -12.9681 -12.8173 -12.6521 -12.5054 -12.2740 -12.2059 -12.0367 -11.8890 -11.8108 -11.6294 -11.5052 -11.2241 -10.2209 -10.1855 -10.1663 -10.1625 -10.1341 -10.0718 -10.0094 -9.9779 -9.9623 -9.9243 -9.8783 -9.8251 -9.7802 -9.7674 -9.7508 2.4537 3.5419 3.7064 4.1247 4.3818 4.9765 5.0439 5.4051 5.5533 6.1620 6.4167 6.7668 6.9366 7.3874 7.6777 8.0137 8.4981 8.5555 8.7822 9.1869 9.2463 9.3144 9.3516 9.5481 9.5834 9.7684 9.9449 10.0292 10.0905 10.1842 21.7578 22.0271 22.4950 22.7020 22.8725 23.0843 23.2513 23.4325 23.6171 23.8285 24.1859 24.3982 24.5302 24.6815 24.7950 24.9583 25.0384 25.3273 25.5635 25.6650 26.0847 26.2320 26.4036 26.6058 26.7105 26.8253 27.1526 27.3483 27.6096 27.8025 27.8497 28.1111 28.2421 28.4356 28.6880 29.0744 29.3423 29.6091 29.8348 30.1769 30.3012 30.4266 30.6272 30.8153 31.1754 31.4583 31.6012 31.7713 31.8558 32.0331 32.2946 32.5513 32.7191 32.8980 33.0587 33.3680 33.7009 33.7785 34.0350 34.2602 34.5170 34.7775 35.1330 35.4833 35.9646 37.1640 37.7771 38.0772 38.3632 38.4642 38.9094 39.8334 40.2373 40.7605 40.9233 46.6469 46.9442 47.5587 47.8821 47.9931 48.1314 48.1974 48.2055 48.2900 48.3602 48.3726 48.4048 48.4596 48.5222 48.5397 48.5470 48.5642 48.5883 48.6134 48.6277 48.6734 48.6845 48.7627 48.8073 48.8426 48.8529 48.8789 48.8993 48.9721 49.0106 49.0288 49.0641 49.1134 49.1350 49.2969 49.3648 49.4470 49.6761 50.1434 50.4388 50.4812 50.7207 51.1394 51.9837 52.5409 52.7762 52.9141 53.3034 53.4384 53.6572 53.9331 54.2257 54.5953 54.6933 54.8165 55.0906 55.3433 55.5568 56.1447 56.4126 67.6524 67.8983 68.3667 68.7491 69.1945 69.5376 69.6678 69.6919 69.8553 70.4818 70.7140 70.8131 70.9701 71.1672 72.5921 73.9914 74.0350 74.2336 74.4386 74.5725 74.7442 74.8166 74.8517 74.8805 75.1902 75.2596 75.3972 75.7234 76.0601 76.6082 686.8662 687.7279 689.3186 691.0702 691.9283 692.3146 693.1387 694.2970 694.7087 695.4213 695.8540 696.3403 696.4410 696.6494 697.5574 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.930696 0.456354 0.466748 -0.948762 0.457726 -0.944249 0.451068 0.452706 0.450832 -0.912106 0.464189 -0.900121 0.470671 -0.942829 0.453336 0.457022 -0.913494 0.460237 0.462416 -0.926344 0.457907 0.440895 -0.938820 0.469486 0.461821 -0.935380 0.459047 0.463244 -0.893744 0.469834 0.471386 -0.902046 0.465770 0.470244 -0.905229 0.467031 0.464890 -0.902216 0.468721 0.469110 -0.941270 0.449896 0.467664 0.453788 0.463265 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9307 0.5436 0.5333 8.9488 0.5423 8.9442 0.5489 0.5473 0.5492 8.9121 0.5358 8.9001 0.5293 8.9428 0.5467 0.5430 8.9135 0.5398 0.5376 8.9263 0.5421 0.5591 8.9388 0.5305 0.5382 8.9354 0.5410 0.5368 8.8937 0.5302 0.5286 8.9020 0.5342 0.5298 8.9052 0.5330 0.5351 8.9022 0.5313 0.5309 8.9413 0.5501 0.5323 0.5462 0.5367 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9307 0.4564 0.4667 -0.9488 0.4577 -0.9442 0.4511 0.4527 0.4508 -0.9121 0.4642 -0.9001 0.4707 -0.9428 0.4533 0.4570 -0.9135 0.4602 0.4624 -0.9263 0.4579 0.4409 -0.9388 0.4695 0.4618 -0.9354 0.4590 0.4632 -0.8937 0.4698 0.4714 -0.9020 0.4658 0.4702 -0.9052 0.4670 0.4649 -0.9022 0.4687 0.4691 -0.9413 0.4499 0.4677 0.4538 0.4633 1.6635 0.7791 0.7662 1.5977 0.8144 1.5992 0.8187 0.8194 0.8235 1.6267 0.8074 1.6833 0.8052 1.6048 0.8172 0.8132 1.6321 0.7723 0.8129 1.6121 0.8125 0.8216 1.6479 0.8039 0.8178 1.6414 0.8110 0.8094 1.6956 0.7643 0.8008 1.6817 0.8096 0.7649 1.6722 0.7669 0.8126 1.6835 0.7653 0.8077 1.6044 0.8201 0.8057 0.8170 0.8081 1.6635 0.7791 0.7662 1.5977 0.8144 1.5992 0.8187 0.8194 0.8235 1.6267 0.8074 1.6833 0.8052 1.6048 0.8172 0.8132 1.6321 0.7723 0.8129 1.6121 0.8125 0.8216 1.6479 0.8039 0.8178 1.6414 0.8110 0.8094 1.6956 0.7643 0.8008 1.6817 0.8096 0.7649 1.6722 0.7669 0.8126 1.6835 0.7653 0.8077 1.6044 0.8201 0.8057 0.8170 0.8081 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.1299 0.1578 0.6460 0.6706 0.7713 0.7650 0.6793 0.6806 0.1914 0.1351 0.6965 0.6740 0.1824 0.1218 0.1374 0.1512 0.6856 0.1198 0.6311 0.1204 0.1283 0.1720 0.6940 0.6836 0.1810 0.7733 0.6549 0.1570 0.6921 0.7288 0.1198 0.6501 0.6387 0.1440 0.1526 0.1454 0.1742 0.6833 0.6588 0.1254 0.7630 0.6365 0.6232 0.7614 0.1340 0.7649 0.6270 0.1212 0.7632 0.6136 0.6964 0.6883 0 15 0 30 0 42 0 44 1 9 2 11 3 4 3 7 3 39 4 28 5 6 5 8 5 32 6 28 7 9 8 19 9 10 10 34 11 12 11 14 11 43 12 16 13 14 13 15 13 36 16 17 16 18 18 25 19 20 19 21 20 37 22 23 22 24 22 27 22 42 23 37 24 40 25 26 25 27 26 31 28 29 28 30 31 32 31 33 31 44 34 35 34 36 34 41 37 38 37 39 40 41 40 43 -0.020813480 -1144.219347839885 -2.26406 -0.16340 -2.42746 0.92378 0.13835 1.06213 0.36361 -0.08827 0.27533 2.66392 6.77115 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:.0477,.6876,-1.527;1.0116,2.2339,2.5137;-4.7461,.5659,.4343;3.3774,1.4183,.8282;3.2076,1.2168,-.114;2.5579,-2.113,-2.2283;2.7456,-1.1646,-2.1039;2.6452,2.0094,1.0975;2.4796,-2.4675,-1.3167;1.2847,2.898,1.8737;.4708,3.085,1.3683;-3.8074,.3794,.3393;-3.7391,-.5997,.2155;-2.3292,2.115,-1.3182;-2.8904,1.4946,-.8154;-1.5236,1.6003,-1.5233;-3.5869,-2.2808,.0485;-3.8419,-2.6319,.9073;-2.6198,-2.454,-.0105;2.1153,-3.0598,.3355;2.2726,-2.2826,.9038;1.151,-3.0973,.2587;-.1817,-.2305,1.0142;.6741,-.3438,1.4794;-.7942,.2781,1.5934;-.8817,-2.6267,-.0757;-.676,-2.4478,-1.014;-.6638,-1.7806,.3755;2.7523,.666,-1.751;3.0355,1.2356,-2.4736;1.7715,.7604,-1.7096;-.0757,-1.842,-2.6265;.9019,-1.9975,-2.5764;-.3545,-2.1209,-3.504;-1.2118,3.4077,.7578;-1.5993,4.2823,.857;-1.6341,3.0061,-.042;2.3296,-.7588,1.921;2.5292,-.7818,2.8617;2.8062,.0321,1.552;-2.0649,1.235,2.3283;-1.8024,2.0847,1.9274;-.0146,.42,-.5795;-2.7678,.9132,1.7299;-.1037,-.1476,-2.0163; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1459.4037842006 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 3.140e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;/rC:.0477,.6876,-1.527;1.0116,2.2339,2.5137;-4.7461,.5659,.4343;3.3774,1.4183,.8282;3.2076,1.2168,-.114;2.5579,-2.113,-2.2283;2.7456,-1.1646,-2.1039;2.6452,2.0094,1.0975;2.4796,-2.4675,-1.3167;1.2847,2.898,1.8737;.4708,3.085,1.3683;-3.8074,.3794,.3393;-3.7391,-.5997,.2155;-2.3292,2.115,-1.3182;-2.8904,1.4946,-.8154;-1.5236,1.6003,-1.5233;-3.5869,-2.2808,.0485;-3.8419,-2.6319,.9073;-2.6198,-2.454,-.0105;2.1153,-3.0598,.3355;2.2726,-2.2826,.9038;1.151,-3.0973,.2587;-.1817,-.2305,1.0142;.6741,-.3438,1.4794;-.7942,.2781,1.5934;-.8817,-2.6267,-.0757;-.676,-2.4478,-1.014;-.6638,-1.7806,.3755;2.7523,.666,-1.751;3.0355,1.2356,-2.4736;1.7715,.7604,-1.7096;-.0757,-1.842,-2.6265;.9019,-1.9975,-2.5764;-.3545,-2.1209,-3.504;-1.2118,3.4077,.7578;-1.5993,4.2823,.857;-1.6341,3.0061,-.042;2.3296,-.7588,1.921;2.5292,-.7818,2.8617;2.8062,.0321,1.552;-2.0649,1.235,2.3283;-1.8024,2.0847,1.9274;-.0146,.42,-.5795;-2.7678,.9132,1.7299;-.1037,-.1476,-2.0163; 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 3194 GEPOL Volume 1718.7389 GEPOL Surface-area 1320.9998 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34659270 1459.40378420 -2603.75037690 -4488.02584110 1884.27546420 -0.10132478 -2281.41970034 1137.07310764 2.00639667 75.000097633908 75.000097633908 150.000195267816 -75.160603852169 -6.714717536471 -81.875321388641 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3749 -530.2719 -530.2701 -530.2504 -530.2307 -530.1519 -530.1132 -530.0929 -530.0688 -530.0050 -529.9664 -529.8623 -529.8347 -529.8322 -529.8087 -30.6402 -30.4390 -30.3690 -30.3341 -30.2506 -30.1507 -30.0542 -29.9822 -29.9283 -29.8563 -29.6785 -29.5666 -29.5302 -29.4375 -29.3622 -16.2976 -16.2742 -16.1773 -16.1019 -16.0680 -16.0302 -15.9567 -15.9104 -15.8270 -15.7792 -15.7529 -15.6999 -15.6545 -15.5929 -15.5737 -13.7259 -13.3536 -13.1172 -12.9676 -12.8169 -12.6518 -12.5049 -12.2736 -12.2056 -12.0365 -11.8886 -11.8104 -11.6291 -11.5048 -11.2238 -10.2204 -10.1848 -10.1656 -10.1623 -10.1327 -10.0715 -10.0093 -9.9776 -9.9620 -9.9242 -9.8781 -9.8246 -9.7797 -9.7669 -9.7505 2.4541 3.5423 3.7066 4.1251 4.3821 4.9767 5.0445 5.4056 5.5536 6.1622 6.4170 6.7672 6.9370 7.3877 7.6780 8.0141 8.4983 8.5559 8.7825 9.1873 9.2466 9.3147 9.3520 9.5485 9.5838 9.7687 9.9451 10.0296 10.0908 10.1845 21.7581 22.0272 22.4952 22.7023 22.8728 23.0845 23.2517 23.4327 23.6173 23.8288 24.1862 24.3984 24.5305 24.6818 24.7954 24.9587 25.0386 25.3278 25.5638 25.6652 26.0849 26.2323 26.4038 26.6061 26.7109 26.8256 27.1529 27.3486 27.6100 27.8028 27.8500 28.1114 28.2425 28.4360 28.6882 29.0748 29.3424 29.6094 29.8352 30.1775 30.3017 30.4269 30.6278 30.8161 31.1757 31.4587 31.6015 31.7716 31.8560 32.0334 32.2949 32.5518 32.7197 32.8985 33.0592 33.3685 33.7013 33.7791 34.0359 34.2608 34.5174 34.7779 35.1333 35.4836 35.9648 37.1644 37.7774 38.0775 38.3635 38.4646 38.9097 39.8338 40.2376 40.7607 40.9236 46.6473 46.9447 47.5591 47.8825 47.9933 48.1317 48.1977 48.2057 48.2905 48.3606 48.3729 48.4051 48.4600 48.5228 48.5401 48.5473 48.5647 48.5887 48.6138 48.6281 48.6739 48.6847 48.7630 48.8076 48.8429 48.8535 48.8792 48.8995 48.9724 49.0110 49.0292 49.0647 49.1139 49.1355 49.2973 49.3652 49.4472 49.6765 50.1438 50.4392 50.4814 50.7210 51.1396 51.9841 52.5413 52.7766 52.9146 53.3038 53.4389 53.6574 53.9336 54.2261 54.5956 54.6936 54.8169 55.0909 55.3436 55.5573 56.1450 56.4130 67.6528 67.8985 68.3668 68.7494 69.1950 69.5384 69.6681 69.6926 69.8558 70.4823 70.7145 70.8133 70.9706 71.1674 72.5923 73.9916 74.0352 74.2338 74.4389 74.5728 74.7449 74.8170 74.8523 74.8809 75.1906 75.2600 75.3975 75.7242 76.0601 76.6084 686.8671 687.7294 689.3191 691.0721 691.9289 692.3155 693.1397 694.2985 694.7095 695.4219 695.8545 696.3415 696.4420 696.6502 697.5579 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.930667 0.456359 0.466750 -0.948783 0.457726 -0.944240 0.451060 0.452709 0.450821 -0.912100 0.464174 -0.900125 0.470671 -0.942829 0.453329 0.457020 -0.913477 0.460241 0.462405 -0.926346 0.457906 0.440889 -0.938819 0.469477 0.461821 -0.935386 0.459046 0.463246 -0.893739 0.469832 0.471385 -0.902023 0.465758 0.470237 -0.905162 0.467016 0.464857 -0.902155 0.468707 0.469090 -0.941258 0.449885 0.467656 0.453784 0.463251 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.9307 0.5436 0.5333 8.9488 0.5423 8.9442 0.5489 0.5473 0.5492 8.9121 0.5358 8.9001 0.5293 8.9428 0.5467 0.5430 8.9135 0.5398 0.5376 8.9263 0.5421 0.5591 8.9388 0.5305 0.5382 8.9354 0.5410 0.5368 8.8937 0.5302 0.5286 8.9020 0.5342 0.5298 8.9052 0.5330 0.5351 8.9022 0.5313 0.5309 8.9413 0.5501 0.5323 0.5462 0.5367 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.9307 0.4564 0.4667 -0.9488 0.4577 -0.9442 0.4511 0.4527 0.4508 -0.9121 0.4642 -0.9001 0.4707 -0.9428 0.4533 0.4570 -0.9135 0.4602 0.4624 -0.9263 0.4579 0.4409 -0.9388 0.4695 0.4618 -0.9354 0.4590 0.4632 -0.8937 0.4698 0.4714 -0.9020 0.4658 0.4702 -0.9052 0.4670 0.4649 -0.9022 0.4687 0.4691 -0.9413 0.4499 0.4677 0.4538 0.4633 1.6635 0.7791 0.7662 1.5977 0.8144 1.5992 0.8187 0.8194 0.8235 1.6267 0.8074 1.6833 0.8052 1.6048 0.8172 0.8132 1.6321 0.7723 0.8129 1.6121 0.8125 0.8216 1.6479 0.8039 0.8178 1.6414 0.8110 0.8094 1.6956 0.7643 0.8008 1.6818 0.8096 0.7649 1.6723 0.7669 0.8126 1.6836 0.7653 0.8077 1.6044 0.8201 0.8057 0.8170 0.8081 1.6635 0.7791 0.7662 1.5977 0.8144 1.5992 0.8187 0.8194 0.8235 1.6267 0.8074 1.6833 0.8052 1.6048 0.8172 0.8132 1.6321 0.7723 0.8129 1.6121 0.8125 0.8216 1.6479 0.8039 0.8178 1.6414 0.8110 0.8094 1.6956 0.7643 0.8008 1.6818 0.8096 0.7649 1.6723 0.7669 0.8126 1.6836 0.7653 0.8077 1.6044 0.8201 0.8057 0.8170 0.8081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1299 0.1578 0.6461 0.6706 0.7713 0.7650 0.6793 0.6806 0.1914 0.1350 0.6965 0.6740 0.1823 0.1218 0.1374 0.1512 0.6856 0.1198 0.6311 0.1204 0.1283 0.1720 0.6941 0.6836 0.1810 0.7733 0.6549 0.1570 0.6921 0.7288 0.1198 0.6501 0.6387 0.1440 0.1526 0.1454 0.1742 0.6833 0.6588 0.1254 0.7630 0.6365 0.6232 0.7614 0.1340 0.7650 0.6270 0.1213 0.7632 0.6136 0.6964 0.6883 0 15 0 30 0 42 0 44 1 9 2 11 3 4 3 7 3 39 4 28 5 6 5 8 5 32 6 28 7 9 8 19 9 10 10 34 11 12 11 14 11 43 12 16 13 14 13 15 13 36 16 17 16 18 18 25 19 20 19 21 20 37 22 23 22 24 22 27 22 42 23 37 24 40 25 26 25 27 26 31 28 29 28 30 31 32 31 33 31 44 34 35 34 36 34 41 37 38 37 39 40 41 40 43 -0.020813480 -1144.219324806802 -2.26406 -0.16344 -2.42749 0.92378 0.13839 1.06217 0.36361 -0.08816 0.27545 2.66398 6.77131