Stage_1/VASP.out output for 595: buLK5_FeWO4_001_2L_opt
Status:
finished
Running VASP on 64 cores on 2 nodes:
Using executable /share/apps/medea/MD/TaskServer/Tools/vasp5.4.4/Linux-x86_64/vasp_std
On nodes
cn-mfs-9-4.local
cn-mfs-9-4.local
cn-mfs-9-4.local
cn-mfs-9-4.local
cn-mfs-9-4.local
cn-mfs-9-4.local
cn-mfs-9-4.local
cn-mfs-9-4.local
cn-mfs-9-4.local
cn-mfs-9-4.local
cn-mfs-9-4.local
cn-mfs-9-4.local
cn-mfs-9-4.local
cn-mfs-9-4.local
cn-mfs-9-4.local
cn-mfs-9-4.local
cn-mfs-9-4.local
cn-mfs-9-4.local
cn-mfs-9-4.local
cn-mfs-9-4.local
cn-mfs-9-4.local
cn-mfs-9-4.local
cn-mfs-9-4.local
cn-mfs-9-4.local
cn-mfs-9-4.local
cn-mfs-9-4.local
cn-mfs-9-4.local
cn-mfs-9-4.local
cn-mfs-9-4.local
cn-mfs-9-4.local
cn-mfs-9-4.local
cn-mfs-9-4.local
cn-mfs-9-4.local
cn-mfs-9-4.local
cn-mfs-9-4.local
cn-mfs-9-4.local
cn-mfs-9-4.local
cn-mfs-9-4.local
cn-mfs-9-4.local
cn-mfs-9-4.local
cn-mfs-9-4.local
cn-mfs-9-4.local
cn-mfs-9-4.local
cn-mfs-9-4.local
cn-mfs-9-4.local
cn-mfs-9-4.local
cn-mfs-9-4.local
cn-mfs-9-4.local
cn-mfs-9-14.local
cn-mfs-9-14.local
cn-mfs-9-14.local
cn-mfs-9-14.local
cn-mfs-9-14.local
cn-mfs-9-14.local
cn-mfs-9-14.local
cn-mfs-9-14.local
cn-mfs-9-14.local
cn-mfs-9-14.local
cn-mfs-9-14.local
cn-mfs-9-14.local
cn-mfs-9-14.local
cn-mfs-9-14.local
cn-mfs-9-14.local
cn-mfs-9-14.local
cn-mfs-9-14.local:SCM:1730:f29e5b80: 193 us(193 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:1732:61b8eb80: 220 us(220 us): cn-mfs-9-14.local:SCM:172c:cf301b80: 265 us(265 us): open_hca: device mlx4_0 not found
open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:172d:74dc9b80: 259 us(259 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:172b:2e7f0b80: 198 us(198 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:1726:cd27cb80: 209 us(209 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:1725:6a8bb80: 237 us(237 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:1728:981ffb80: 237 us(237 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:1727:6904cb80: 254 us(254 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:1730:f29e5b80: 206 us(206 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:172c:cf301b80: 206 us(206 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:1732:61b8eb80: 208 us(208 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:172d:74dc9b80: 225 us(225 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:172b:2e7f0b80: 219 us(219 us): cn-mfs-9-14.local:SCM:1726:cd27cb80: 215 us(215 us): open_hca: device mlx4_0 not found
open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:1725:6a8bb80: 219 us(219 us): cn-mfs-9-14.local:SCM:1728:981ffb80: 220 us(220 us): open_hca: device mlx4_0 not found
open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:1727:6904cb80: 223 us(223 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:CMA:1730:f29e5b80: 39 us(39 us): open_hca: getaddr_netdev ERROR:No such device. Is ib0 configured?
cn-mfs-9-14.local:CMA:1732:61b8eb80: 38 us(38 us): cn-mfs-9-14.local:CMA:172c:cf301b80: 55 us(55 us): open_hca: getaddr_netdev ERROR:No such device. Is ib0 configured?
cn-mfs-9-14.local:CMA:172d:74dc9b80: 43 us(43 us): open_hca: getaddr_netdev ERROR:No such device. Is ib0 configured?
open_hca: getaddr_netdev ERROR:No such device. Is ib0 configured?
cn-mfs-9-14.local:CMA:1726:cd27cb80: 39 us(39 us): cn-mfs-9-14.local:CMA:172b:2e7f0b80: 39 us(39 us): open_hca: getaddr_netdev ERROR:No such device. Is ib0 configured?
open_hca: getaddr_netdev ERROR:No such device. Is ib0 configured?
cn-mfs-9-14.local:CMA:1725:6a8bb80: 43 us(43 us): open_hca: getaddr_netdev ERROR:No such device. Is ib0 configured?
cn-mfs-9-14.local:CMA:1728:981ffb80: 43 us(43 us): open_hca: getaddr_netdev ERROR:No such device. Is ib0 configured?
cn-mfs-9-14.local:CMA:1727:6904cb80: 39 us(39 us): open_hca: getaddr_netdev ERROR:No such device. Is ib0 configured?
cn-mfs-9-14.local:CMA:1730:f29e5b80: 33 us(33 us): open_hca: getaddr_netdev ERROR:No such device. Is ib1 configured?
cn-mfs-9-14.local:CMA:172d:74dc9b80: 34 us(34 us): open_hca: getaddr_netdev ERROR:No such device. Is ib1 configured?
cn-mfs-9-14.local:CMA:172c:cf301b80: 35 us(35 us): cn-mfs-9-14.local:CMA:1732:61b8eb80: 33 us(33 us): open_hca: getaddr_netdev ERROR:No such device. Is ib1 configured?
open_hca: getaddr_netdev ERROR:No such device. Is ib1 configured?
cn-mfs-9-14.local:CMA:172b:2e7f0b80: 36 us(36 us): cn-mfs-9-14.local:CMA:1726:cd27cb80: 35 us(35 us): open_hca: getaddr_netdev ERROR:No such device. Is ib1 configured?
open_hca: getaddr_netdev ERROR:No such device. Is ib1 configured?
cn-mfs-9-14.local:CMA:1725:6a8bb80: 34 us(34 us): cn-mfs-9-14.local:CMA:1728:981ffb80: 34 us(34 us): open_hca: getaddr_netdev ERROR:No such device. Is ib1 configured?
open_hca: getaddr_netdev ERROR:No such device. Is ib1 configured?
cn-mfs-9-14.local:SCM:1730:f29e5b80: 172 us(172 us): cn-mfs-9-14.local:CMA:1727:6904cb80: 37 us(37 us): open_hca: getaddr_netdev ERROR:No such device. Is ib1 configured?
open_hca: device mthca0 not found
cn-mfs-9-14.local:SCM:172d:74dc9b80: 177 us(177 us): open_hca: device mthca0 not found
cn-mfs-9-14.local:SCM:1732:61b8eb80: 184 us(184 us): open_hca: device mthca0 not found
cn-mfs-9-14.local:SCM:172c:cf301b80: 173 us(173 us): open_hca: device mthca0 not found
cn-mfs-9-14.local:SCM:1726:cd27cb80: 201 us(201 us): cn-mfs-9-14.local:SCM:172b:2e7f0b80: 195 us(195 us): open_hca: device mthca0 not found
open_hca: device mthca0 not found
cn-mfs-9-14.local:SCM:1728:981ffb80: 216 us(216 us): cn-mfs-9-14.local:SCM:1725:6a8bb80: 198 us(198 us): open_hca: device mthca0 not found
open_hca: device mthca0 not found
cn-mfs-9-14.local:SCM:1730:f29e5b80: 175 us(175 us): open_hca: device mthca0 not found
cn-mfs-9-14.local:SCM:172d:74dc9b80: 191 us(191 us): open_hca: device mthca0 not found
cn-mfs-9-14.local:SCM:1727:6904cb80: 221 us(221 us): open_hca: device mthca0 not found
cn-mfs-9-14.local:SCM:1732:61b8eb80: 181 us(181 us): cn-mfs-9-14.local:SCM:172c:cf301b80: 180 us(180 us): open_hca: device mthca0 not found
open_hca: device mthca0 not found
cn-mfs-9-14.local:SCM:172b:2e7f0b80: 196 us(196 us): open_hca: device mthca0 not found
cn-mfs-9-14.local:SCM:1726:cd27cb80: 197 us(197 us): open_hca: device mthca0 not found
cn-mfs-9-14.local:SCM:1725:6a8bb80: 223 us(223 us): cn-mfs-9-14.local:SCM:1728:981ffb80: 248 us(248 us): open_hca: device mthca0 not found
cn-mfs-9-14.local:SCM:1730:f29e5b80: 182 us(182 us): open_hca: device ipath0 not found
open_hca: device mthca0 not found
cn-mfs-9-14.local:SCM:172d:74dc9b80: 185 us(185 us): open_hca: device ipath0 not found
cn-mfs-9-14.local:SCM:172c:cf301b80: 185 us(185 us): cn-mfs-9-14.local:SCM:1732:61b8eb80: 189 us(189 us): open_hca: device ipath0 not found
cn-mfs-9-14.local:SCM:1727:6904cb80: 210 us(210 us): open_hca: device mthca0 not found
open_hca: device ipath0 not found
cn-mfs-9-14.local:SCM:172b:2e7f0b80: 189 us(189 us): open_hca: device ipath0 not found
cn-mfs-9-14.local:SCM:1726:cd27cb80: 208 us(208 us): open_hca: device ipath0 not found
cn-mfs-9-14.local:SCM:1730:f29e5b80: 170 us(170 us): open_hca: device ipath0 not found
cn-mfs-9-14.local:SCM:172d:74dc9b80: 178 us(178 us): open_hca: device ipath0 not found
cn-mfs-9-14.local:SCM:1725:6a8bb80: 220 us(220 us): cn-mfs-9-14.local:SCM:1728:981ffb80: 220 us(220 us): open_hca: device ipath0 not found
open_hca: device ipath0 not found
cn-mfs-9-14.local:SCM:1732:61b8eb80: 178 us(178 us): open_hca: device ipath0 not found
cn-mfs-9-14.local:SCM:172c:cf301b80: 192 us(192 us): open_hca: device ipath0 not found
cn-mfs-9-14.local:SCM:1727:6904cb80: 207 us(207 us): open_hca: device ipath0 not found
cn-mfs-9-14.local:SCM:1733:f4683b80: 180 us(180 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:1734:89bcdb80: 179 us(179 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:172b:2e7f0b80: 198 us(198 us): open_hca: device ipath0 not found
cn-mfs-9-14.local:SCM:1726:cd27cb80: 189 us(189 us): open_hca: device ipath0 not found
cn-mfs-9-14.local:SCM:1730:f29e5b80: 173 us(173 us): open_hca: device ehca0 not found
cn-mfs-9-14.local:SCM:172d:74dc9b80: 174 us(174 us): open_hca: device ehca0 not found
cn-mfs-9-14.local:SCM:1732:61b8eb80: 175 us(175 us): open_hca: device ehca0 not found
cn-mfs-9-14.local:SCM:1725:6a8bb80: 214 us(214 us): cn-mfs-9-14.local:SCM:1728:981ffb80: 214 us(214 us): open_hca: device ipath0 not found
cn-mfs-9-14.local:SCM:172c:cf301b80: 173 us(173 us): open_hca: device ehca0 not found
open_hca: device ipath0 not found
cn-mfs-9-14.local:SCM:1727:6904cb80: 199 us(199 us): open_hca: device ipath0 not found
cn-mfs-9-14.local:SCM:172e:86d7db80: 199 us(199 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:1733:f4683b80: 171 us(171 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:1734:89bcdb80: 177 us(177 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:172a:ce8aab80: 190 us(190 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:172b:2e7f0b80: 202 us(202 us): open_hca: device ehca0 not found
cn-mfs-9-14.local:SCM:1729:98911b80: 197 us(197 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:CMA:1730:f29e5b80: 32 us(32 us): open_hca: getaddr_netdev ERROR:No such device. Is eth2 configured?
cn-mfs-9-14.local:SCM:1726:cd27cb80: 207 us(207 us): open_hca: device ehca0 not found
cn-mfs-9-14.local:CMA:172d:74dc9b80: 34 us(34 us): open_hca: getaddr_netdev ERROR:No such device. Is eth2 configured?
cn-mfs-9-14.local:CMA:1732:61b8eb80: 32 us(32 us): open_hca: getaddr_netdev ERROR:No such device. Is eth2 configured?
cn-mfs-9-14.local:SCM:172f:c329cb80: 232 us(232 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:CMA:172c:cf301b80: 32 us(32 us): open_hca: getaddr_netdev ERROR:No such device. Is eth2 configured?
cn-mfs-9-14.local:SCM:1725:6a8bb80: 211 us(211 us): open_hca: device ehca0 not found
cn-mfs-9-14.local:SCM:1728:981ffb80: 211 us(211 us): open_hca: device ehca0 not found
cn-mfs-9-14.local:SCM:1727:6904cb80: 199 us(199 us): open_hca: device ehca0 not found
cn-mfs-9-14.local:SCM:172e:86d7db80: 180 us(180 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:CMA:1733:f4683b80: 33 us(33 us): open_hca: getaddr_netdev ERROR:No such device. Is ib0 configured?
cn-mfs-9-14.local:CMA:1734:89bcdb80: 34 us(34 us): open_hca: getaddr_netdev ERROR:No such device. Is ib0 configured?
cn-mfs-9-14.local:UCM:1730:f29e5b80: 168 us(168 us): cn-mfs-9-14.local:SCM:1729:98911b80: 182 us(182 us): open_hca: device mlx4_0 not found
open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:172a:ce8aab80: 207 us(207 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:CMA:172b:2e7f0b80: 36 us(36 us): open_hca: getaddr_netdev ERROR:No such device. Is eth2 configured?
cn-mfs-9-14.local:UCM:172d:74dc9b80: 171 us(171 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:CMA:1726:cd27cb80: 37 us(37 us): cn-mfs-9-14.local:UCM:1732:61b8eb80: 182 us(182 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:1731:1a452b80: 210 us(210 us): open_hca: device mlx4_0 not found
open_hca: getaddr_netdev ERROR:No such device. Is eth2 configured?
cn-mfs-9-14.local:UCM:172c:cf301b80: 177 us(177 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:CMA:1725:6a8bb80: 36 us(36 us): open_hca: getaddr_netdev ERROR:No such device. Is eth2 configured?
cn-mfs-9-14.local:CMA:1728:981ffb80: 34 us(34 us): open_hca: getaddr_netdev ERROR:No such device. Is eth2 configured?
cn-mfs-9-14.local:SCM:172f:c329cb80: 356 us(356 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:CMA:1727:6904cb80: 37 us(37 us): open_hca: getaddr_netdev ERROR:No such device. Is eth2 configured?
cn-mfs-9-14.local:CMA:172e:86d7db80: 128 us(128 us): open_hca: getaddr_netdev ERROR:No such device. Is ib0 configured?
cn-mfs-9-14.local:CMA:1733:f4683b80: 35 us(35 us): open_hca: getaddr_netdev ERROR:No such device. Is ib1 configured?
cn-mfs-9-14.local:UCM:1730:f29e5b80: 198 us(198 us): cn-mfs-9-14.local:CMA:1734:89bcdb80: 65 us(65 us): open_hca: getaddr_netdev ERROR:No such device. Is ib1 configured?
open_hca: device mlx4_0 not found
cn-mfs-9-14.local:UCM:172d:74dc9b80: 188 us(188 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:UCM:172b:2e7f0b80: 206 us(206 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:UCM:1732:61b8eb80: 198 us(198 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:UCM:1726:cd27cb80: 215 us(215 us): cn-mfs-9-14.local:UCM:172c:cf301b80: 239 us(239 us): open_hca: device mlx4_0 not found
open_hca: device mlx4_0 not found
cn-mfs-9-14.local:UCM:1725:6a8bb80: 225 us(225 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:UCM:1728:981ffb80: 225 us(225 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:CMA:1729:98911b80: 55 us(55 us): open_hca: getaddr_netdev ERROR:No such device. Is ib0 configured?
cn-mfs-9-14.local:UCM:1727:6904cb80: 218 us(218 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:CMA:172a:ce8aab80: 44 us(44 us): open_hca: getaddr_netdev ERROR:No such device. Is ib0 configured?
cn-mfs-9-14.local:SCM:1731:1a452b80: 352 us(352 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:UCM:1730:f29e5b80: 191 us(191 us): cn-mfs-9-14.local:CMA:172f:c329cb80: 43 us(43 us): open_hca: device mthca0 not found
open_hca: getaddr_netdev ERROR:No such device. Is ib0 configured?
cn-mfs-9-14.local:UCM:172d:74dc9b80: 185 us(185 us): open_hca: device mthca0 not found
cn-mfs-9-14.local:CMA:172e:86d7db80: 44 us(44 us): open_hca: getaddr_netdev ERROR:No such device. Is ib1 configured?
cn-mfs-9-14.local:UCM:172b:2e7f0b80: 211 us(211 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:UCM:1732:61b8eb80: 208 us(208 us): open_hca: device mthca0 not found
cn-mfs-9-14.local:UCM:172c:cf301b80: 192 us(192 us): open_hca: device mthca0 not found
cn-mfs-9-14.local:UCM:1726:cd27cb80: 220 us(220 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:1733:f4683b80: 223 us(223 us): open_hca: device mthca0 not found
cn-mfs-9-14.local:SCM:1734:89bcdb80: 267 us(267 us): open_hca: device mthca0 not found
cn-mfs-9-14.local:UCM:1725:6a8bb80: 216 us(216 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:UCM:1728:981ffb80: 216 us(216 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:UCM:1727:6904cb80: 210 us(210 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:CMA:1729:98911b80: 35 us(35 us): open_hca: getaddr_netdev ERROR:No such device. Is ib1 configured?
cn-mfs-9-14.local:UCM:172d:74dc9b80: 128 us(128 us): open_hca: device mthca0 not found
cn-mfs-9-14.local:UCM:1730:f29e5b80: 179 us(179 us): open_hca: device mthca0 not found
cn-mfs-9-14.local:CMA:172a:ce8aab80: 37 us(37 us): open_hca: getaddr_netdev ERROR:No such device. Is ib1 configured?
cn-mfs-9-14.local:CMA:1731:1a452b80: 37 us(37 us): open_hca: getaddr_netdev ERROR:No such device. Is ib0 configured?
cn-mfs-9-14.local:UCM:172b:2e7f0b80: 191 us(191 us): cn-mfs-9-14.local:UCM:1732:61b8eb80: 180 us(180 us): open_hca: device mthca0 not found
open_hca: device mthca0 not found
cn-mfs-9-14.local:UCM:172c:cf301b80: 177 us(177 us): open_hca: device mthca0 not found
cn-mfs-9-14.local:UCM:1726:cd27cb80: 197 us(197 us): open_hca: device mthca0 not found
cn-mfs-9-14.local:SCM:172e:86d7db80: 196 us(196 us): open_hca: device mthca0 not found
cn-mfs-9-14.local:CMA:172f:c329cb80: 35 us(35 us): open_hca: getaddr_netdev ERROR:No such device. Is ib1 configured?
cn-mfs-9-14.local:UCM:1725:6a8bb80: 215 us(215 us): open_hca: device mthca0 not found
cn-mfs-9-14.local:UCM:1728:981ffb80: 216 us(216 us): open_hca: device mthca0 not found
cn-mfs-9-14.local:SCM:1733:f4683b80: 185 us(185 us): open_hca: device mthca0 not found
cn-mfs-9-14.local:SCM:1734:89bcdb80: 187 us(187 us): open_hca: device mthca0 not found
cn-mfs-9-14.local:UCM:1727:6904cb80: 201 us(201 us): open_hca: device mthca0 not found
cn-mfs-9-14.local:CMA:172d:74dc9b80: 31 us(31 us): open_hca: getaddr_netdev ERROR:No such device. Is eth2 configured?
cn-mfs-9-14.local:SCM:1729:98911b80: 200 us(200 us): open_hca: device mthca0 not found
cn-mfs-9-14.local:CMA:1730:f29e5b80: 33 us(33 us): open_hca: getaddr_netdev ERROR:No such device. Is eth2 configured?
cn-mfs-9-14.local:SCM:172a:ce8aab80: 203 us(203 us): open_hca: device mthca0 not found
cn-mfs-9-14.local:CMA:1732:61b8eb80: 32 us(32 us): open_hca: getaddr_netdev ERROR:No such device. Is eth2 configured?
cn-mfs-9-14.local:UCM:172b:2e7f0b80: 203 us(203 us): open_hca: device mthca0 not found
cn-mfs-9-14.local:CMA:172c:cf301b80: 38 us(38 us): cn-mfs-9-14.local:CMA:1731:1a452b80: 55 us(55 us): open_hca: getaddr_netdev ERROR:No such device. Is ib1 configured?
open_hca: getaddr_netdev ERROR:No such device. Is eth2 configured?
cn-mfs-9-14.local:UCM:1726:cd27cb80: 213 us(213 us): open_hca: device mthca0 not found
cn-mfs-9-14.local:CMA:172d:74dc9b80: 28 us(28 us): open_hca: getaddr_netdev ERROR:No such device. Is eth3 configured?
cn-mfs-9-14.local:SCM:172e:86d7db80: 188 us(188 us): open_hca: device mthca0 not found
cn-mfs-9-14.local:UCM:1725:6a8bb80: 202 us(202 us): open_hca: device mthca0 not found
cn-mfs-9-14.local:UCM:1728:981ffb80: 217 us(217 us): open_hca: device mthca0 not found
cn-mfs-9-14.local:UCM:1727:6904cb80: 215 us(215 us): open_hca: device mthca0 not found
cn-mfs-9-14.local:SCM:1733:f4683b80: 412 us(412 us): open_hca: device ipath0 not found
cn-mfs-9-14.local:SCM:172f:c329cb80: 601 us(601 us): cn-mfs-9-14.local:SCM:1734:89bcdb80: 607 us(607 us): open_hca: device ipath0 not found
open_hca: device mthca0 not found
cn-mfs-9-14.local:SCM:172d:74dc9b80: 135 us(135 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:CMA:1730:f29e5b80: 36 us(36 us): open_hca: getaddr_netdev ERROR:No such device. Is eth3 configured?
cn-mfs-9-14.local:CMA:1732:61b8eb80: 36 us(36 us): cn-mfs-9-14.local:CMA:172b:2e7f0b80: 37 us(37 us): open_hca: getaddr_netdev ERROR:No such device. Is eth2 configured?
open_hca: getaddr_netdev ERROR:No such device. Is eth3 configured?
cn-mfs-9-14.local:CMA:172c:cf301b80: 39 us(39 us): open_hca: getaddr_netdev ERROR:No such device. Is eth3 configured?
cn-mfs-9-14.local:CMA:1726:cd27cb80: 38 us(38 us): open_hca: getaddr_netdev ERROR:No such device. Is eth2 configured?
cn-mfs-9-14.local:SCM:1729:98911b80: 318 us(318 us): open_hca: device mthca0 not found
cn-mfs-9-14.local:CMA:1725:6a8bb80: 37 us(37 us): open_hca: getaddr_netdev ERROR:No such device. Is eth2 configured?
cn-mfs-9-14.local:CMA:1728:981ffb80: 37 us(37 us): open_hca: getaddr_netdev ERROR:No such device. Is eth2 configured?
cn-mfs-9-14.local:CMA:1727:6904cb80: 38 us(38 us): open_hca: getaddr_netdev ERROR:No such device. Is eth2 configured?
cn-mfs-9-14.local:SCM:172a:ce8aab80: 328 us(328 us): open_hca: device mthca0 not found
cn-mfs-9-14.local:SCM:172d:74dc9b80: 141 us(141 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:1731:1a452b80: 318 us(318 us): open_hca: device mthca0 not found
cn-mfs-9-14.local:SCM:172e:86d7db80: 278 us(278 us): open_hca: device ipath0 not found
cn-mfs-9-14.local:SCM:1733:f4683b80: 225 us(225 us): open_hca: device ipath0 not found
cn-mfs-9-14.local:SCM:1730:f29e5b80: 195 us(195 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:1734:89bcdb80: 404 us(404 us): open_hca: device ipath0 not found
cn-mfs-9-14.local:CMA:172b:2e7f0b80: 38 us(38 us): open_hca: getaddr_netdev ERROR:No such device. Is eth3 configured?
cn-mfs-9-14.local:SCM:1732:61b8eb80: 204 us(204 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:172c:cf301b80: 216 us(216 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:172f:c329cb80: 568 us(568 us): open_hca: device mthca0 not found
cn-mfs-9-14.local:CMA:1726:cd27cb80: 38 us(38 us): open_hca: getaddr_netdev ERROR:No such device. Is eth3 configured?
cn-mfs-9-14.local:CMA:1725:6a8bb80: 36 us(36 us): open_hca: getaddr_netdev ERROR:No such device. Is eth3 configured?
cn-mfs-9-14.local:CMA:1728:981ffb80: 36 us(36 us): open_hca: getaddr_netdev ERROR:No such device. Is eth3 configured?
cn-mfs-9-14.local:SCM:172d:74dc9b80: 130 us(130 us): open_hca: device scif0 not found
cn-mfs-9-14.local:CMA:1727:6904cb80: 38 us(38 us): open_hca: getaddr_netdev ERROR:No such device. Is eth3 configured?
cn-mfs-9-14.local:SCM:1729:98911b80: 328 us(328 us): open_hca: device ipath0 not found
cn-mfs-9-14.local:SCM:1730:f29e5b80: 189 us(189 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:172a:ce8aab80: 287 us(287 us): open_hca: device ipath0 not found
cn-mfs-9-14.local:SCM:172b:2e7f0b80: 216 us(216 us): cn-mfs-9-14.local:UCM:172d:74dc9b80: 141 us(141 us): open_hca: device scif0 not found
open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:1732:61b8eb80: 246 us(246 us): cn-mfs-9-14.local:SCM:172e:86d7db80: 267 us(267 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:172c:cf301b80: 207 us(207 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:1731:1a452b80: 272 us(272 us): open_hca: device mthca0 not found
cn-mfs-9-14.local:SCM:1733:f4683b80: 242 us(242 us): open_hca: device ehca0 not found
open_hca: device ipath0 not found
cn-mfs-9-14.local:SCM:1726:cd27cb80: 206 us(206 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:1734:89bcdb80: 196 us(196 us): cn-mfs-9-14.local:SCM:1725:6a8bb80: 221 us(221 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:1728:981ffb80: 222 us(222 us): open_hca: device mlx4_0 not found
open_hca: device ehca0 not found
cn-mfs-9-14.local:SCM:1727:6904cb80: 252 us(252 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:172f:c329cb80: 502 us(502 us): open_hca: device ipath0 not found
cn-mfs-9-14.local:CMA:172d:74dc9b80: 28 us(28 us): open_hca: getaddr_netdev ERROR:No such device. Is mic0:ib configured?
cn-mfs-9-14.local:SCM:172b:2e7f0b80: 201 us(201 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:1729:98911b80: 265 us(265 us): open_hca: device ipath0 not found
cn-mfs-9-14.local:SCM:1726:cd27cb80: 229 us(229 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:1730:f29e5b80: 194 us(194 us): open_hca: device scif0 not found
cn-mfs-9-14.local:SCM:1725:6a8bb80: 222 us(222 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:1728:981ffb80: 222 us(222 us): cn-mfs-9-14.local:SCM:172a:ce8aab80: 393 us(393 us): open_hca: device ipath0 not found
open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:172d:74dc9b80: 145 us(145 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:1727:6904cb80: 238 us(238 us): cn-mfs-9-14.local:CMA:1733:f4683b80: 40 us(40 us): open_hca: getaddr_netdev ERROR:No such device. Is eth2 configured?
open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:172e:86d7db80: 237 us(237 us): open_hca: device ehca0 not found
cn-mfs-9-14.local:SCM:1731:1a452b80: 293 us(293 us): open_hca: device ipath0 not found
cn-mfs-9-14.local:SCM:172c:cf301b80: 197 us(197 us): cn-mfs-9-14.local:SCM:1732:61b8eb80: 199 us(199 us): open_hca: device scif0 not found
open_hca: device scif0 not found
cn-mfs-9-14.local:CMA:1734:89bcdb80: 36 us(36 us): open_hca: getaddr_netdev ERROR:No such device. Is eth2 configured?
cn-mfs-9-14.local:SCM:172f:c329cb80: 349 us(349 us): cn-mfs-9-14.local:SCM:172d:74dc9b80: 129 us(129 us): open_hca: device mlx4_0 not found
open_hca: device ipath0 not found
cn-mfs-9-14.local:UCM:1730:f29e5b80: 179 us(179 us): open_hca: device scif0 not found
cn-mfs-9-14.local:SCM:1729:98911b80: 248 us(248 us): open_hca: device ehca0 not found
cn-mfs-9-14.local:SCM:172a:ce8aab80: 271 us(271 us): cn-mfs-9-14.local:SCM:172d:74dc9b80: 130 us(130 us): open_hca: device mlx4_1 not found
cn-mfs-9-14.local:SCM:172b:2e7f0b80: 213 us(213 us): open_hca: device scif0 not found
cn-mfs-9-14.local:UCM:1732:61b8eb80: 210 us(210 us): open_hca: device scif0 not found
open_hca: device ehca0 not found
cn-mfs-9-14.local:UCM:172c:cf301b80: 211 us(211 us): open_hca: device scif0 not found
cn-mfs-9-14.local:SCM:1726:cd27cb80: 216 us(216 us): open_hca: device scif0 not found
cn-mfs-9-14.local:UCM:1733:f4683b80: 281 us(281 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:1725:6a8bb80: 209 us(209 us): open_hca: device scif0 not found
cn-mfs-9-14.local:SCM:1728:981ffb80: 206 us(206 us): open_hca: device scif0 not found
cn-mfs-9-14.local:CMA:172e:86d7db80: 44 us(44 us): open_hca: getaddr_netdev ERROR:No such device. Is eth2 configured?
cn-mfs-9-14.local:SCM:1727:6904cb80: 239 us(239 us): open_hca: device scif0 not found
cn-mfs-9-14.local:UCM:1734:89bcdb80: 329 us(329 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:1731:1a452b80: 348 us(348 us): open_hca: device ipath0 not found
cn-mfs-9-14.local:CMA:1730:f29e5b80: 34 us(34 us): open_hca: getaddr_netdev ERROR:No such device. Is mic0:ib configured?
cn-mfs-9-14.local:SCM:172d:74dc9b80: 133 us(133 us): open_hca: device mlx4_1 not found
cn-mfs-9-14.local:SCM:172f:c329cb80: 213 us(213 us): open_hca: device ehca0 not found
cn-mfs-9-14.local:CMA:1732:61b8eb80: 36 us(36 us): cn-mfs-9-14.local:UCM:172b:2e7f0b80: 197 us(197 us): open_hca: device scif0 not found
cn-mfs-9-14.local:CMA:172c:cf301b80: 38 us(38 us): open_hca: getaddr_netdev ERROR:No such device. Is mic0:ib configured?
open_hca: getaddr_netdev ERROR:No such device. Is mic0:ib configured?
cn-mfs-9-14.local:UCM:1726:cd27cb80: 192 us(192 us): cn-mfs-9-14.local:CMA:1729:98911b80: 36 us(36 us): open_hca: getaddr_netdev ERROR:No such device. Is eth2 configured?
open_hca: device scif0 not found
cn-mfs-9-14.local:CMA:172a:ce8aab80: 39 us(39 us): cn-mfs-9-14.local:UCM:1725:6a8bb80: 218 us(218 us): open_hca: device scif0 not found
cn-mfs-9-14.local:UCM:1728:981ffb80: 218 us(218 us): open_hca: getaddr_netdev ERROR:No such device. Is eth2 configured?
cn-mfs-9-14.local:UCM:172d:74dc9b80: 124 us(124 us): open_hca: device mlx4_1 not found
cn-mfs-9-14.local:UCM:1733:f4683b80: 181 us(181 us): open_hca: device mlx4_0 not found
open_hca: device scif0 not found
cn-mfs-9-14.local:UCM:172e:86d7db80: 202 us(202 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:UCM:1727:6904cb80: 214 us(214 us): open_hca: device scif0 not found
cn-mfs-9-14.local:UCM:1734:89bcdb80: 204 us(204 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:1730:f29e5b80: 207 us(207 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:1731:1a452b80: 212 us(212 us): open_hca: device ehca0 not found
cn-mfs-9-14.local:UCM:172d:74dc9b80: 125 us(125 us): open_hca: device mlx4_1 not found
cn-mfs-9-14.local:CMA:172f:c329cb80: 65 us(65 us): open_hca: getaddr_netdev ERROR:No such device. Is eth2 configured?
cn-mfs-9-14.local:CMA:172b:2e7f0b80: 38 us(38 us): open_hca: getaddr_netdev ERROR:No such device. Is mic0:ib configured?
cn-mfs-9-14.local:SCM:1732:61b8eb80: 190 us(190 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:172c:cf301b80: 179 us(179 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:UCM:1729:98911b80: 187 us(187 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:CMA:1726:cd27cb80: 50 us(50 us): open_hca: getaddr_netdev ERROR:No such device. Is mic0:ib configured?
cn-mfs-9-14.local:UCM:1733:f4683b80: 191 us(191 us): cn-mfs-9-14.local:CMA:1725:6a8bb80: 37 us(37 us): open_hca: getaddr_netdev ERROR:No such device. Is mic0:ib configured?
cn-mfs-9-14.local:CMA:1728:981ffb80: 36 us(36 us): open_hca: getaddr_netdev ERROR:No such device. Is mic0:ib configured?
open_hca: device mthca0 not found
cn-mfs-9-14.local:CMA:1727:6904cb80: 37 us(37 us): cn-mfs-9-14.local:UCM:172a:ce8aab80: 560 us(560 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:1730:f29e5b80: 184 us(184 us): open_hca: device mlx4_0 not found
open_hca: getaddr_netdev ERROR:No such device. Is mic0:ib configured?
cn-mfs-9-14.local:UCM:172e:86d7db80: 435 us(435 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:UCM:1734:89bcdb80: 233 us(233 us): open_hca: device mthca0 not found
cn-mfs-9-14.local:CMA:1731:1a452b80: 59 us(59 us): open_hca: getaddr_netdev ERROR:No such device. Is eth2 configured?
cn-mfs-9-14.local:SCM:172c:cf301b80: 208 us(208 us): cn-mfs-9-14.local:SCM:172b:2e7f0b80: 219 us(219 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:1732:61b8eb80: 208 us(208 us): open_hca: device mlx4_0 not found
open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:1726:cd27cb80: 200 us(200 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:172d:74dc9b80: 128 us(128 us): open_hca: device mlx5_0 not found
cn-mfs-9-14.local:SCM:1725:6a8bb80: 227 us(227 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:1728:981ffb80: 226 us(226 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:UCM:172f:c329cb80: 245 us(245 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:1730:f29e5b80: 234 us(234 us): open_hca: device mlx4_1 not found
cn-mfs-9-14.local:SCM:1727:6904cb80: 217 us(217 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:UCM:1729:98911b80: 286 us(286 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:UCM:1733:f4683b80: 250 us(250 us): open_hca: device mthca0 not found
cn-mfs-9-14.local:SCM:172d:74dc9b80: 158 us(158 us): open_hca: device mlx5_0 not found
cn-mfs-9-14.local:UCM:172a:ce8aab80: 285 us(285 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:1732:61b8eb80: 209 us(209 us): open_hca: device mlx4_1 not found
cn-mfs-9-14.local:SCM:172c:cf301b80: 205 us(205 us): open_hca: device mlx4_1 not found
cn-mfs-9-14.local:SCM:172b:2e7f0b80: 263 us(263 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:UCM:172e:86d7db80: 336 us(336 us): open_hca: device mthca0 not found
cn-mfs-9-14.local:UCM:1734:89bcdb80: 261 us(261 us): open_hca: device mthca0 not found
cn-mfs-9-14.local:SCM:1726:cd27cb80: 192 us(192 us): cn-mfs-9-14.local:SCM:1725:6a8bb80: 212 us(212 us): open_hca: device mlx4_0 not found
open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:1728:981ffb80: 213 us(213 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:UCM:1731:1a452b80: 206 us(206 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:1730:f29e5b80: 205 us(205 us): open_hca: device mlx4_1 not found
cn-mfs-9-14.local:SCM:172d:74dc9b80: 129 us(129 us): open_hca: device mlx5_1 not found
cn-mfs-9-14.local:SCM:1727:6904cb80: 224 us(224 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:UCM:172f:c329cb80: 271 us(271 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:1732:61b8eb80: 196 us(196 us): open_hca: device mlx4_1 not found
cn-mfs-9-14.local:UCM:1729:98911b80: 229 us(229 us): open_hca: device mthca0 not found
cn-mfs-9-14.local:SCM:172c:cf301b80: 214 us(214 us): cn-mfs-9-14.local:SCM:172b:2e7f0b80: 226 us(226 us): open_hca: device mlx4_1 not found
open_hca: device mlx4_1 not found
cn-mfs-9-14.local:CMA:1733:f4683b80: 75 us(75 us): open_hca: getaddr_netdev ERROR:No such device. Is eth2 configured?
cn-mfs-9-14.local:SCM:172d:74dc9b80: 124 us(124 us): open_hca: device mlx5_1 not found
cn-mfs-9-14.local:SCM:1726:cd27cb80: 213 us(213 us): cn-mfs-9-14.local:SCM:1725:6a8bb80: 221 us(221 us): open_hca: device mlx4_1 not found
open_hca: device mlx4_1 not found
cn-mfs-9-14.local:SCM:1728:981ffb80: 207 us(207 us): open_hca: device mlx4_1 not found
cn-mfs-9-14.local:UCM:172e:86d7db80: 262 us(262 us): open_hca: device mthca0 not found
cn-mfs-9-14.local:UCM:172a:ce8aab80: 355 us(355 us): open_hca: device mthca0 not found
cn-mfs-9-14.local:UCM:1730:f29e5b80: 178 us(178 us): cn-mfs-9-14.local:CMA:1734:89bcdb80: 38 us(38 us): open_hca: getaddr_netdev ERROR:No such device. Is eth2 configured?
open_hca: device mlx4_1 not found
cn-mfs-9-14.local:SCM:1727:6904cb80: 224 us(224 us): open_hca: device mlx4_1 not found
cn-mfs-9-14.local:SCM:172b:2e7f0b80: 135 us(135 us): open_hca: device mlx4_1 not found
cn-mfs-9-14.local:UCM:1731:1a452b80: 261 us(261 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:UCM:172d:74dc9b80: 116 us(116 us): open_hca: device mlx5_0 not found
cn-mfs-9-14.local:UCM:172f:c329cb80: 196 us(196 us): open_hca: device mthca0 not found
cn-mfs-9-14.local:UCM:1732:61b8eb80: 194 us(194 us): open_hca: device mlx4_1 not found
cn-mfs-9-14.local:UCM:172c:cf301b80: 194 us(194 us): open_hca: device mlx4_1 not found
cn-mfs-9-14.local:SCM:1725:6a8bb80: 221 us(221 us): cn-mfs-9-14.local:SCM:1728:981ffb80: 222 us(222 us): open_hca: device mlx4_1 not found
open_hca: device mlx4_1 not found
cn-mfs-9-14.local:SCM:1726:cd27cb80: 208 us(208 us): open_hca: device mlx4_1 not found
cn-mfs-9-14.local:UCM:1729:98911b80: 573 us(573 us): cn-mfs-9-14.local:CMA:1733:f4683b80: 45 us(45 us): open_hca: getaddr_netdev ERROR:No such device. Is eth3 configured?
open_hca: device mthca0 not found
cn-mfs-9-14.local:UCM:172d:74dc9b80: 125 us(125 us): open_hca: device mlx5_0 not found
cn-mfs-9-14.local:UCM:1730:f29e5b80: 349 us(349 us): cn-mfs-9-14.local:UCM:172b:2e7f0b80: 150 us(150 us): open_hca: device mlx4_1 not found
open_hca: device mlx4_1 not found
cn-mfs-9-14.local:SCM:1727:6904cb80: 213 us(213 us): cn-mfs-9-14.local:CMA:172e:86d7db80: 77 us(77 us): open_hca: getaddr_netdev ERROR:No such device. Is eth2 configured?
open_hca: device mlx4_1 not found
cn-mfs-9-14.local:UCM:172a:ce8aab80: 395 us(395 us): cn-mfs-9-14.local:CMA:1734:89bcdb80: 54 us(54 us): open_hca: getaddr_netdev ERROR:No such device. Is eth3 configured?
open_hca: device mthca0 not found
cn-mfs-9-14.local:UCM:1732:61b8eb80: 204 us(204 us): cn-mfs-9-14.local:UCM:172f:c329cb80: 205 us(205 us): open_hca: device mthca0 not found
open_hca: device mlx4_1 not found
cn-mfs-9-14.local:UCM:172c:cf301b80: 188 us(188 us): open_hca: device mlx4_1 not found
cn-mfs-9-14.local:UCM:172d:74dc9b80: 128 us(128 us): open_hca: device mlx5_1 not found
cn-mfs-9-14.local:UCM:172b:2e7f0b80: 148 us(148 us): open_hca: device mlx4_1 not found
cn-mfs-9-14.local:UCM:1731:1a452b80: 281 us(281 us): open_hca: device mthca0 not found
cn-mfs-9-14.local:UCM:1725:6a8bb80: 216 us(216 us): open_hca: device mlx4_1 not found
cn-mfs-9-14.local:UCM:1728:981ffb80: 216 us(216 us): open_hca: device mlx4_1 not found
cn-mfs-9-14.local:UCM:1726:cd27cb80: 202 us(202 us): open_hca: device mlx4_1 not found
cn-mfs-9-14.local:UCM:1727:6904cb80: 224 us(224 us): open_hca: device mlx4_1 not found
cn-mfs-9-14.local:UCM:172d:74dc9b80: 120 us(120 us): open_hca: device mlx5_1 not found
cn-mfs-9-14.local:SCM:1733:f4683b80: 203 us(203 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:CMA:1729:98911b80: 48 us(48 us): open_hca: getaddr_netdev ERROR:No such device. Is eth2 configured?
cn-mfs-9-14.local:CMA:172f:c329cb80: 40 us(40 us): cn-mfs-9-14.local:CMA:172e:86d7db80: 43 us(43 us): open_hca: getaddr_netdev ERROR:No such device. Is eth3 configured?
open_hca: getaddr_netdev ERROR:No such device. Is eth2 configured?
cn-mfs-9-14.local:SCM:1734:89bcdb80: 196 us(196 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:CMA:172a:ce8aab80: 59 us(59 us): open_hca: getaddr_netdev ERROR:No such device. Is eth2 configured?
cn-mfs-9-14.local:UCM:1725:6a8bb80: 221 us(221 us): open_hca: device mlx4_1 not found
cn-mfs-9-14.local:UCM:1726:cd27cb80: 219 us(219 us): cn-mfs-9-14.local:UCM:1728:981ffb80: 221 us(221 us): open_hca: device mlx4_1 not found
open_hca: device mlx4_1 not found
cn-mfs-9-14.local:UCM:1731:1a452b80: 217 us(217 us): open_hca: device mthca0 not found
cn-mfs-9-14.local:SCM:1730:f29e5b80: 204 us(204 us): open_hca: device mlx5_0 not found
cn-mfs-9-14.local:UCM:1727:6904cb80: 240 us(240 us): open_hca: device mlx4_1 not found
cn-mfs-9-14.local:SCM:172b:2e7f0b80: 174 us(174 us): open_hca: device mlx5_0 not found
cn-mfs-9-14.local:CMA:172f:c329cb80: 39 us(39 us): open_hca: getaddr_netdev ERROR:No such device. Is eth3 configured?
cn-mfs-9-14.local:SCM:1733:f4683b80: 212 us(212 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:172d:74dc9b80: 134 us(134 us): open_hca: device qib0 not found
cn-mfs-9-14.local:CMA:1729:98911b80: 38 us(38 us): open_hca: getaddr_netdev ERROR:No such device. Is eth3 configured?
cn-mfs-9-14.local:SCM:172c:cf301b80: 202 us(202 us): open_hca: device mlx5_0 not found
cn-mfs-9-14.local:SCM:1732:61b8eb80: 237 us(237 us): open_hca: device mlx5_0 not found
cn-mfs-9-14.local:SCM:172e:86d7db80: 334 us(334 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:1734:89bcdb80: 609 us(609 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:172b:2e7f0b80: 154 us(154 us): open_hca: device mlx5_0 not found
cn-mfs-9-14.local:SCM:1730:f29e5b80: 188 us(188 us): open_hca: device mlx5_0 not found
cn-mfs-9-14.local:CMA:172a:ce8aab80: 43 us(43 us): open_hca: getaddr_netdev ERROR:No such device. Is eth3 configured?
cn-mfs-9-14.local:SCM:172d:74dc9b80: 128 us(128 us): open_hca: device qib0 not found
cn-mfs-9-14.local:SCM:172f:c329cb80: 208 us(208 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:CMA:1731:1a452b80: 38 us(38 us): open_hca: getaddr_netdev ERROR:No such device. Is eth2 configured?
cn-mfs-9-14.local:SCM:1732:61b8eb80: 196 us(196 us): cn-mfs-9-14.local:SCM:172c:cf301b80: 193 us(193 us): open_hca: device mlx5_0 not found
open_hca: device mlx5_0 not found
cn-mfs-9-14.local:SCM:172b:2e7f0b80: 156 us(156 us): open_hca: device mlx5_1 not found
cn-mfs-9-14.local:SCM:172d:74dc9b80: 127 us(127 us): open_hca: device qib1 not found
cn-mfs-9-14.local:SCM:1730:f29e5b80: 202 us(202 us): cn-mfs-9-14.local:SCM:1726:cd27cb80: 209 us(209 us): open_hca: device mlx5_0 not found
open_hca: device mlx5_1 not found
cn-mfs-9-14.local:SCM:1729:98911b80: 264 us(264 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:1725:6a8bb80: 221 us(221 us): cn-mfs-9-14.local:SCM:1728:981ffb80: 221 us(221 us): open_hca: device mlx5_0 not found
open_hca: device mlx5_0 not found
cn-mfs-9-14.local:SCM:172e:86d7db80: 198 us(198 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:1727:6904cb80: 212 us(212 us): open_hca: device mlx5_0 not found
cn-mfs-9-14.local:SCM:172d:74dc9b80: 128 us(128 us): open_hca: device qib1 not found
cn-mfs-9-14.local:SCM:172f:c329cb80: 210 us(210 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:172b:2e7f0b80: 184 us(184 us): open_hca: device mlx5_1 not found
cn-mfs-9-14.local:SCM:172a:ce8aab80: 408 us(408 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:172c:cf301b80: 204 us(204 us): open_hca: device mlx5_1 not found
cn-mfs-9-14.local:SCM:1733:f4683b80: 236 us(236 us): open_hca: device scif0 not found
cn-mfs-9-14.local:SCM:1732:61b8eb80: 198 us(198 us): open_hca: device mlx5_1 not found
cn-mfs-9-14.local:SCM:1726:cd27cb80: 201 us(201 us): open_hca: device mlx5_0 not found
cn-mfs-9-14.local:SCM:1730:f29e5b80: 195 us(195 us): open_hca: device mlx5_1 not found
cn-mfs-9-14.local:SCM:1725:6a8bb80: 223 us(223 us): open_hca: device mlx5_0 not found
cn-mfs-9-14.local:SCM:1728:981ffb80: 221 us(221 us): open_hca: device mlx5_0 not found
cn-mfs-9-14.local:CMA:1731:1a452b80: 64 us(64 us): open_hca: getaddr_netdev ERROR:No such device. Is eth3 configured?
cn-mfs-9-14.local:SCM:1734:89bcdb80: 267 us(267 us): open_hca: device scif0 not found
cn-mfs-9-14.local:UCM:172b:2e7f0b80: 220 us(220 us): open_hca: device mlx5_0 not found
cn-mfs-9-14.local:SCM:1727:6904cb80: 222 us(222 us): open_hca: device mlx5_0 not found
cn-mfs-9-14.local:SCM:1729:98911b80: 270 us(270 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:172c:cf301b80: 197 us(197 us): open_hca: device mlx5_1 not found
cn-mfs-9-14.local:SCM:1732:61b8eb80: 184 us(184 us): open_hca: device mlx5_1 not found
cn-mfs-9-14.local:UCM:1733:f4683b80: 456 us(456 us): open_hca: device scif0 not found
cn-mfs-9-14.local:SCM:172f:c329cb80: 203 us(203 us): open_hca: device scif0 not found
cn-mfs-9-14.local:UCM:1730:f29e5b80: 184 us(184 us): open_hca: device mlx5_0 not found
cn-mfs-9-14.local:SCM:1726:cd27cb80: 214 us(214 us): open_hca: device mlx5_1 not found
cn-mfs-9-14.local:SCM:172a:ce8aab80: 557 us(557 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:1725:6a8bb80: 223 us(223 us): open_hca: device mlx5_1 not found
cn-mfs-9-14.local:SCM:1728:981ffb80: 222 us(222 us): open_hca: device mlx5_1 not found
cn-mfs-9-14.local:UCM:172b:2e7f0b80: 198 us(198 us): open_hca: device mlx5_0 not found
cn-mfs-9-14.local:SCM:1727:6904cb80: 211 us(211 us): open_hca: device mlx5_1 not found
cn-mfs-9-14.local:SCM:172e:86d7db80: 246 us(246 us): open_hca: device scif0 not found
cn-mfs-9-14.local:SCM:1731:1a452b80: 340 us(340 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:UCM:172c:cf301b80: 202 us(202 us): open_hca: device mlx5_0 not found
cn-mfs-9-14.local:UCM:1734:89bcdb80: 319 us(319 us): open_hca: device scif0 not found
cn-mfs-9-14.local:UCM:1732:61b8eb80: 191 us(191 us): open_hca: device mlx5_0 not found
cn-mfs-9-14.local:UCM:1730:f29e5b80: 194 us(194 us): open_hca: device mlx5_0 not found
cn-mfs-9-14.local:UCM:172f:c329cb80: 211 us(211 us): open_hca: device scif0 not found
cn-mfs-9-14.local:SCM:1726:cd27cb80: 216 us(216 us): open_hca: device mlx5_1 not found
cn-mfs-9-14.local:SCM:1725:6a8bb80: 222 us(222 us): open_hca: device mlx5_1 not found
cn-mfs-9-14.local:SCM:1728:981ffb80: 222 us(222 us): open_hca: device mlx5_1 not found
cn-mfs-9-14.local:CMA:1733:f4683b80: 40 us(40 us): open_hca: getaddr_netdev ERROR:No such device. Is mic0:ib configured?
cn-mfs-9-14.local:UCM:172b:2e7f0b80: 202 us(202 us): open_hca: device mlx5_1 not found
cn-mfs-9-14.local:SCM:1727:6904cb80: 215 us(215 us): open_hca: device mlx5_1 not found
cn-mfs-9-14.local:UCM:172c:cf301b80: 209 us(209 us): open_hca: device mlx5_0 not found
cn-mfs-9-14.local:UCM:1732:61b8eb80: 198 us(198 us): open_hca: device mlx5_0 not found
cn-mfs-9-14.local:SCM:1729:98911b80: 320 us(320 us): open_hca: device scif0 not found
cn-mfs-9-14.local:UCM:172e:86d7db80: 229 us(229 us): open_hca: device scif0 not found
cn-mfs-9-14.local:UCM:1730:f29e5b80: 208 us(208 us): open_hca: device mlx5_1 not found
cn-mfs-9-14.local:CMA:1734:89bcdb80: 42 us(42 us): open_hca: getaddr_netdev ERROR:No such device. Is mic0:ib configured?
cn-mfs-9-14.local:SCM:1731:1a452b80: 247 us(247 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:CMA:172f:c329cb80: 36 us(36 us): open_hca: getaddr_netdev ERROR:No such device. Is mic0:ib configured?
cn-mfs-9-14.local:UCM:1726:cd27cb80: 193 us(193 us): open_hca: device mlx5_0 not found
cn-mfs-9-14.local:UCM:1725:6a8bb80: 213 us(213 us): open_hca: device mlx5_0 not found
cn-mfs-9-14.local:UCM:1728:981ffb80: 213 us(213 us): open_hca: device mlx5_0 not found
cn-mfs-9-14.local:SCM:172a:ce8aab80: 272 us(272 us): open_hca: device scif0 not found
cn-mfs-9-14.local:UCM:172b:2e7f0b80: 197 us(197 us): open_hca: device mlx5_1 not found
cn-mfs-9-14.local:UCM:1727:6904cb80: 200 us(200 us): open_hca: device mlx5_0 not found
cn-mfs-9-14.local:SCM:1733:f4683b80: 271 us(271 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:UCM:172c:cf301b80: 200 us(200 us): open_hca: device mlx5_1 not found
cn-mfs-9-14.local:UCM:1732:61b8eb80: 198 us(198 us): open_hca: device mlx5_1 not found
cn-mfs-9-14.local:UCM:1730:f29e5b80: 191 us(191 us): open_hca: device mlx5_1 not found
cn-mfs-9-14.local:SCM:172f:c329cb80: 213 us(213 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:UCM:1726:cd27cb80: 212 us(212 us): open_hca: device mlx5_0 not found
cn-mfs-9-14.local:CMA:172e:86d7db80: 41 us(41 us): open_hca: getaddr_netdev ERROR:No such device. Is mic0:ib configured?
cn-mfs-9-14.local:UCM:1729:98911b80: 277 us(277 us): open_hca: device scif0 not found
cn-mfs-9-14.local:UCM:1725:6a8bb80: 213 us(213 us): open_hca: device mlx5_0 not found
cn-mfs-9-14.local:UCM:1728:981ffb80: 213 us(213 us): open_hca: device mlx5_0 not found
cn-mfs-9-14.local:SCM:1734:89bcdb80: 274 us(274 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:UCM:1727:6904cb80: 208 us(208 us): open_hca: device mlx5_0 not found
cn-mfs-9-14.local:UCM:172a:ce8aab80: 227 us(227 us): open_hca: device scif0 not found
cn-mfs-9-14.local:UCM:172c:cf301b80: 188 us(188 us): open_hca: device mlx5_1 not found
cn-mfs-9-14.local:UCM:1732:61b8eb80: 194 us(194 us): open_hca: device mlx5_1 not found
cn-mfs-9-14.local:SCM:1733:f4683b80: 206 us(206 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:1731:1a452b80: 205 us(205 us): open_hca: device scif0 not found
cn-mfs-9-14.local:SCM:172f:c329cb80: 186 us(186 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:UCM:1726:cd27cb80: 202 us(202 us): open_hca: device mlx5_1 not found
cn-mfs-9-14.local:UCM:1725:6a8bb80: 206 us(206 us): open_hca: device mlx5_1 not found
cn-mfs-9-14.local:UCM:1728:981ffb80: 203 us(203 us): open_hca: device mlx5_1 not found
cn-mfs-9-14.local:CMA:1729:98911b80: 37 us(37 us): open_hca: getaddr_netdev ERROR:No such device. Is mic0:ib configured?
cn-mfs-9-14.local:SCM:172e:86d7db80: 194 us(194 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:1734:89bcdb80: 296 us(296 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:UCM:1727:6904cb80: 224 us(224 us): open_hca: device mlx5_1 not found
cn-mfs-9-14.local:SCM:172b:2e7f0b80: 206 us(206 us): open_hca: device qib0 not found
cn-mfs-9-14.local:CMA:172a:ce8aab80: 38 us(38 us): open_hca: getaddr_netdev ERROR:No such device. Is mic0:ib configured?
cn-mfs-9-14.local:SCM:1733:f4683b80: 191 us(191 us): open_hca: device mlx4_1 not found
cn-mfs-9-14.local:SCM:172f:c329cb80: 204 us(204 us): open_hca: device mlx4_1 not found
cn-mfs-9-14.local:UCM:1726:cd27cb80: 218 us(218 us): open_hca: device mlx5_1 not found
cn-mfs-9-14.local:SCM:1730:f29e5b80: 207 us(207 us): open_hca: device qib0 not found
cn-mfs-9-14.local:UCM:1725:6a8bb80: 220 us(220 us): open_hca: device mlx5_1 not found
cn-mfs-9-14.local:UCM:1728:981ffb80: 220 us(220 us): open_hca: device mlx5_1 not found
cn-mfs-9-14.local:UCM:1731:1a452b80: 287 us(287 us): open_hca: device scif0 not found
cn-mfs-9-14.local:UCM:1727:6904cb80: 200 us(200 us): open_hca: device mlx5_1 not found
cn-mfs-9-14.local:SCM:172b:2e7f0b80: 207 us(207 us): open_hca: device qib0 not found
cn-mfs-9-14.local:SCM:172e:86d7db80: 325 us(325 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:1729:98911b80: 316 us(316 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:172c:cf301b80: 201 us(201 us): open_hca: device qib0 not found
cn-mfs-9-14.local:SCM:1732:61b8eb80: 208 us(208 us): open_hca: device qib0 not found
cn-mfs-9-14.local:SCM:1734:89bcdb80: 300 us(300 us): open_hca: device mlx4_1 not found
cn-mfs-9-14.local:SCM:172a:ce8aab80: 249 us(249 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:172f:c329cb80: 215 us(215 us): open_hca: device mlx4_1 not found
cn-mfs-9-14.local:SCM:1730:f29e5b80: 207 us(207 us): open_hca: device qib0 not found
cn-mfs-9-14.local:SCM:1733:f4683b80: 327 us(327 us): open_hca: device mlx4_1 not found
cn-mfs-9-14.local:SCM:172b:2e7f0b80: 244 us(244 us): open_hca: device qib1 not found
cn-mfs-9-14.local:SCM:172c:cf301b80: 202 us(202 us): open_hca: device qib0 not found
cn-mfs-9-14.local:CMA:1731:1a452b80: 82 us(82 us): open_hca: getaddr_netdev ERROR:No such device. Is mic0:ib configured?
cn-mfs-9-14.local:SCM:1732:61b8eb80: 195 us(195 us): open_hca: device qib0 not found
cn-mfs-9-14.local:UCM:172f:c329cb80: 194 us(194 us): open_hca: device mlx4_1 not found
cn-mfs-9-14.local:SCM:172e:86d7db80: 450 us(450 us): open_hca: device mlx4_1 not found
cn-mfs-9-14.local:SCM:1730:f29e5b80: 178 us(178 us): open_hca: device qib1 not found
cn-mfs-9-14.local:SCM:1729:98911b80: 294 us(294 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:1726:cd27cb80: 225 us(225 us): open_hca: device qib0 not found
cn-mfs-9-14.local:SCM:1734:89bcdb80: 230 us(230 us): open_hca: device mlx4_1 not found
cn-mfs-9-14.local:SCM:172a:ce8aab80: 281 us(281 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:1725:6a8bb80: 226 us(226 us): open_hca: device qib0 not found
cn-mfs-9-14.local:SCM:1728:981ffb80: 226 us(226 us): open_hca: device qib0 not found
cn-mfs-9-14.local:UCM:1733:f4683b80: 325 us(325 us): open_hca: device mlx4_1 not found
cn-mfs-9-14.local:SCM:172b:2e7f0b80: 218 us(218 us): open_hca: device qib1 not found
cn-mfs-9-14.local:SCM:1727:6904cb80: 216 us(216 us): open_hca: device qib0 not found
cn-mfs-9-14.local:SCM:172c:cf301b80: 249 us(249 us): open_hca: device qib1 not found
cn-mfs-9-14.local:SCM:1732:61b8eb80: 203 us(203 us): open_hca: device qib1 not found
cn-mfs-9-14.local:UCM:172f:c329cb80: 184 us(184 us): open_hca: device mlx4_1 not found
cn-mfs-9-14.local:SCM:1730:f29e5b80: 182 us(182 us): open_hca: device qib1 not found
cn-mfs-9-14.local:SCM:1731:1a452b80: 272 us(272 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:SCM:1726:cd27cb80: 216 us(216 us): open_hca: device qib0 not found
cn-mfs-9-14.local:SCM:172e:86d7db80: 391 us(391 us): open_hca: device mlx4_1 not found
cn-mfs-9-14.local:SCM:1725:6a8bb80: 272 us(272 us): open_hca: device qib0 not found
cn-mfs-9-14.local:SCM:1728:981ffb80: 273 us(273 us): open_hca: device qib0 not found
cn-mfs-9-14.local:UCM:1734:89bcdb80: 206 us(206 us): open_hca: device mlx4_1 not found
cn-mfs-9-14.local:SCM:1729:98911b80: 467 us(467 us): open_hca: device mlx4_1 not found
cn-mfs-9-14.local:SCM:1727:6904cb80: 228 us(228 us): open_hca: device qib0 not found
cn-mfs-9-14.local:SCM:172c:cf301b80: 191 us(191 us): open_hca: device qib1 not found
cn-mfs-9-14.local:SCM:1732:61b8eb80: 200 us(200 us): open_hca: device qib1 not found
cn-mfs-9-14.local:UCM:1733:f4683b80: 280 us(280 us): open_hca: device mlx4_1 not found
cn-mfs-9-14.local:SCM:172a:ce8aab80: 300 us(300 us): open_hca: device mlx4_1 not found
cn-mfs-9-14.local:SCM:1726:cd27cb80: 219 us(219 us): open_hca: device qib1 not found
cn-mfs-9-14.local:UCM:1734:89bcdb80: 193 us(193 us): open_hca: device mlx4_1 not found
cn-mfs-9-14.local:SCM:1725:6a8bb80: 224 us(224 us): open_hca: device qib1 not found
cn-mfs-9-14.local:SCM:1728:981ffb80: 224 us(224 us): open_hca: device qib1 not found
cn-mfs-9-14.local:SCM:1727:6904cb80: 222 us(222 us): open_hca: device qib1 not found
cn-mfs-9-14.local:SCM:1729:98911b80: 208 us(208 us): open_hca: device mlx4_1 not found
cn-mfs-9-14.local:SCM:1731:1a452b80: 403 us(403 us): open_hca: device mlx4_0 not found
cn-mfs-9-14.local:UCM:172e:86d7db80: 352 us(352 us): open_hca: device mlx4_1 not found
cn-mfs-9-14.local:SCM:172f:c329cb80: 227 us(227 us): open_hca: device mlx5_0 not found
cn-mfs-9-14.local:SCM:1726:cd27cb80: 202 us(202 us): open_hca: device qib1 not found
cn-mfs-9-14.local:SCM:172a:ce8aab80: 219 us(219 us): open_hca: device mlx4_1 not found
cn-mfs-9-14.local:SCM:1725:6a8bb80: 220 us(220 us): open_hca: device qib1 not found
cn-mfs-9-14.local:SCM:1728:981ffb80: 221 us(221 us): open_hca: device qib1 not found
cn-mfs-9-14.local:SCM:1727:6904cb80: 209 us(209 us): open_hca: device qib1 not found
cn-mfs-9-14.local:UCM:1729:98911b80: 193 us(193 us): open_hca: device mlx4_1 not found
cn-mfs-9-14.local:SCM:172f:c329cb80: 197 us(197 us): open_hca: device mlx5_0 not found
cn-mfs-9-14.local:UCM:172e:86d7db80: 251 us(251 us): open_hca: device mlx4_1 not found
cn-mfs-9-14.local:SCM:1734:89bcdb80: 168 us(168 us): open_hca: device mlx5_0 not found
cn-mfs-9-14.local:SCM:1731:1a452b80: 360 us(360 us): open_hca: device mlx4_1 not found
cn-mfs-9-14.local:UCM:172a:ce8aab80: 192 us(192 us): open_hca: device mlx4_1 not found
cn-mfs-9-14.local:UCM:1729:98911b80: 196 us(196 us): open_hca: device mlx4_1 not found
cn-mfs-9-14.local:SCM:1733:f4683b80: 194 us(194 us): open_hca: device mlx5_0 not found
cn-mfs-9-14.local:SCM:1734:89bcdb80: 229 us(229 us): open_hca: device mlx5_0 not found
cn-mfs-9-14.local:SCM:172f:c329cb80: 208 us(208 us): open_hca: device mlx5_1 not found
cn-mfs-9-14.local:SCM:1731:1a452b80: 205 us(205 us): open_hca: device mlx4_1 not found
cn-mfs-9-14.local:UCM:172a:ce8aab80: 150 us(150 us): open_hca: device mlx4_1 not found
cn-mfs-9-14.local:SCM:1734:89bcdb80: 147 us(147 us): open_hca: device mlx5_1 not found
cn-mfs-9-14.local:UCM:1731:1a452b80: 165 us(165 us): open_hca: device mlx4_1 not found
cn-mfs-9-14.local:SCM:172f:c329cb80: 185 us(185 us): open_hca: device mlx5_1 not found
cn-mfs-9-14.local:SCM:1733:f4683b80: 217 us(217 us): open_hca: device mlx5_0 not found
cn-mfs-9-14.local:SCM:1734:89bcdb80: 186 us(186 us): open_hca: device mlx5_1 not found
cn-mfs-9-14.local:SCM:1729:98911b80: 191 us(191 us): open_hca: device mlx5_0 not found
cn-mfs-9-14.local:UCM:1731:1a452b80: 125 us(125 us): open_hca: device mlx4_1 not found
cn-mfs-9-14.local:SCM:172a:ce8aab80: 131 us(131 us): open_hca: device mlx5_0 not found
cn-mfs-9-14.local:UCM:172f:c329cb80: 193 us(193 us): open_hca: device mlx5_0 not found
cn-mfs-9-14.local:SCM:172e:86d7db80: 327 us(327 us): open_hca: device mlx5_0 not found
cn-mfs-9-14.local:SCM:1733:f4683b80: 260 us(260 us): open_hca: device mlx5_1 not found
cn-mfs-9-14.local:UCM:1734:89bcdb80: 166 us(166 us): open_hca: device mlx5_0 not found
cn-mfs-9-14.local:SCM:172a:ce8aab80: 123 us(123 us): open_hca: device mlx5_0 not found
cn-mfs-9-14.local:SCM:1729:98911b80: 200 us(200 us): open_hca: device mlx5_0 not found
cn-mfs-9-14.local:UCM:172f:c329cb80: 193 us(193 us): open_hca: device mlx5_0 not found
cn-mfs-9-14.local:UCM:1734:89bcdb80: 175 us(175 us): open_hca: device mlx5_0 not found
cn-mfs-9-14.local:SCM:172a:ce8aab80: 127 us(127 us): open_hca: device mlx5_1 not found
cn-mfs-9-14.local:SCM:172e:86d7db80: 251 us(251 us): open_hca: device mlx5_0 not found
cn-mfs-9-14.local:SCM:1731:1a452b80: 228 us(228 us): open_hca: device mlx5_0 not found
cn-mfs-9-14.local:SCM:1729:98911b80: 198 us(198 us): open_hca: device mlx5_1 not found
cn-mfs-9-14.local:SCM:1733:f4683b80: 312 us(312 us): open_hca: device mlx5_1 not found
cn-mfs-9-14.local:UCM:172f:c329cb80: 188 us(188 us): open_hca: device mlx5_1 not found
cn-mfs-9-14.local:UCM:1734:89bcdb80: 164 us(164 us): open_hca: device mlx5_1 not found
cn-mfs-9-14.local:SCM:172a:ce8aab80: 128 us(128 us): open_hca: device mlx5_1 not found
cn-mfs-9-14.local:SCM:1731:1a452b80: 139 us(139 us): open_hca: device mlx5_0 not found
cn-mfs-9-14.local:SCM:172e:86d7db80: 289 us(289 us): open_hca: device mlx5_1 not found
cn-mfs-9-14.local:SCM:1729:98911b80: 200 us(200 us): open_hca: device mlx5_1 not found
cn-mfs-9-14.local:UCM:1734:89bcdb80: 138 us(138 us): open_hca: device mlx5_1 not found
cn-mfs-9-14.local:UCM:1733:f4683b80: 184 us(184 us): open_hca: device mlx5_0 not found
cn-mfs-9-14.local:UCM:172a:ce8aab80: 122 us(122 us): open_hca: device mlx5_0 not found
cn-mfs-9-14.local:UCM:172f:c329cb80: 182 us(182 us): open_hca: device mlx5_1 not found
cn-mfs-9-14.local:SCM:1731:1a452b80: 196 us(196 us): open_hca: device mlx5_1 not found
cn-mfs-9-14.local:UCM:172a:ce8aab80: 121 us(121 us): open_hca: device mlx5_0 not found
cn-mfs-9-14.local:UCM:1729:98911b80: 198 us(198 us): open_hca: device mlx5_0 not found
cn-mfs-9-14.local:SCM:1731:1a452b80: 196 us(196 us): open_hca: device mlx5_1 not found
cn-mfs-9-14.local:UCM:1733:f4683b80: 237 us(237 us): open_hca: device mlx5_0 not found
cn-mfs-9-14.local:SCM:172e:86d7db80: 304 us(304 us): open_hca: device mlx5_1 not found
cn-mfs-9-14.local:UCM:172a:ce8aab80: 119 us(119 us): open_hca: device mlx5_1 not found
cn-mfs-9-14.local:SCM:1734:89bcdb80: 134 us(134 us): open_hca: device qib0 not found
cn-mfs-9-14.local:UCM:1731:1a452b80: 123 us(123 us): open_hca: device mlx5_0 not found
cn-mfs-9-14.local:UCM:1729:98911b80: 183 us(183 us): open_hca: device mlx5_0 not found
cn-mfs-9-14.local:UCM:172a:ce8aab80: 147 us(147 us): open_hca: device mlx5_1 not found
cn-mfs-9-14.local:UCM:1733:f4683b80: 310 us(310 us): open_hca: device mlx5_1 not found
cn-mfs-9-14.local:SCM:1734:89bcdb80: 131 us(131 us): open_hca: device qib0 not found
cn-mfs-9-14.local:UCM:172e:86d7db80: 340 us(340 us): open_hca: device mlx5_0 not found
cn-mfs-9-14.local:SCM:172f:c329cb80: 257 us(257 us): open_hca: device qib0 not found
cn-mfs-9-14.local:UCM:1731:1a452b80: 139 us(139 us): open_hca: device mlx5_0 not found
cn-mfs-9-14.local:UCM:1729:98911b80: 181 us(181 us): open_hca: device mlx5_1 not found
cn-mfs-9-14.local:SCM:1734:89bcdb80: 187 us(187 us): open_hca: device qib1 not found
cn-mfs-9-14.local:SCM:172f:c329cb80: 190 us(190 us): open_hca: device qib0 not found
cn-mfs-9-14.local:UCM:1731:1a452b80: 145 us(145 us): open_hca: device mlx5_1 not found
cn-mfs-9-14.local:UCM:1733:f4683b80: 213 us(213 us): open_hca: device mlx5_1 not found
cn-mfs-9-14.local:UCM:172e:86d7db80: 215 us(215 us): open_hca: device mlx5_0 not found
cn-mfs-9-14.local:SCM:172a:ce8aab80: 125 us(125 us): open_hca: device qib0 not found
cn-mfs-9-14.local:UCM:1729:98911b80: 207 us(207 us): open_hca: device mlx5_1 not found
cn-mfs-9-14.local:SCM:1734:89bcdb80: 187 us(187 us): open_hca: device qib1 not found
cn-mfs-9-14.local:SCM:172f:c329cb80: 217 us(217 us): open_hca: device qib1 not found
cn-mfs-9-14.local:UCM:1731:1a452b80: 166 us(166 us): open_hca: device mlx5_1 not found
cn-mfs-9-14.local:SCM:172a:ce8aab80: 213 us(213 us): open_hca: device qib0 not found
cn-mfs-9-14.local:UCM:172e:86d7db80: 298 us(298 us): open_hca: device mlx5_1 not found
cn-mfs-9-14.local:SCM:172f:c329cb80: 173 us(173 us): open_hca: device qib1 not found
cn-mfs-9-14.local:SCM:172a:ce8aab80: 234 us(234 us): open_hca: device qib1 not found
cn-mfs-9-14.local:SCM:1729:98911b80: 208 us(208 us): open_hca: device qib0 not found
cn-mfs-9-14.local:SCM:1731:1a452b80: 214 us(214 us): open_hca: device qib0 not found
cn-mfs-9-14.local:SCM:172a:ce8aab80: 188 us(188 us): open_hca: device qib1 not found
cn-mfs-9-14.local:UCM:172e:86d7db80: 328 us(328 us): open_hca: device mlx5_1 not found
cn-mfs-9-14.local:SCM:1733:f4683b80: 194 us(194 us): open_hca: device qib0 not found
cn-mfs-9-14.local:SCM:1731:1a452b80: 183 us(183 us): open_hca: device qib0 not found
cn-mfs-9-14.local:SCM:1729:98911b80: 191 us(191 us): open_hca: device qib0 not found
cn-mfs-9-14.local:SCM:1731:1a452b80: 129 us(129 us): open_hca: device qib1 not found
cn-mfs-9-14.local:SCM:1733:f4683b80: 202 us(202 us): open_hca: device qib0 not found
cn-mfs-9-14.local:SCM:1729:98911b80: 195 us(195 us): open_hca: device qib1 not found
cn-mfs-9-14.local:SCM:1731:1a452b80: 150 us(150 us): open_hca: device qib1 not found
cn-mfs-9-14.local:SCM:1729:98911b80: 193 us(193 us): open_hca: device qib1 not found
cn-mfs-9-14.local:SCM:1733:f4683b80: 291 us(291 us): open_hca: device qib1 not found
cn-mfs-9-14.local:SCM:172e:86d7db80: 194 us(194 us): open_hca: device qib0 not found
cn-mfs-9-14.local:SCM:1733:f4683b80: 220 us(220 us): open_hca: device qib1 not found
cn-mfs-9-14.local:SCM:172e:86d7db80: 486 us(486 us): open_hca: device qib0 not found
cn-mfs-9-14.local:SCM:172e:86d7db80: 312 us(312 us): open_hca: device qib1 not found
cn-mfs-9-14.local:SCM:172e:86d7db80: 242 us(242 us): open_hca: device qib1 not found
running on 64 total cores
distrk: each k-point on 64 cores, 1 groups
distr: one band on 1 cores, 64 groups
using from now: INCAR
vasp.5.4.4.18Apr17-6-g9f103f2a35 (build May 12 2020 04:58:55) complex
MD_VERSION_INFO: Compiled 2020-05-12T11:58:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp-gpu5.4.4/13047/x86_64/src/src/build/std
from svn 13047
This VASP executable licensed from Materials Design, Inc.
POSCAR found type information on POSCAR Fe W O
POSCAR found : 3 types and 48 ions
scaLAPACK is switched off
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE= 4 - approx SQRT( number of cores) |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient |
| on modern multi-core architectures or massively parallel machines. |
| Do your own testing !!!! |
| Unfortunately you need to use the default for GW and RPA calculations. |
| (for HF NCORE is supported but not extensively tested yet) |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): |
| |
| You have a (more or less) 'large supercell' and for larger cells |
| it might be more efficient to use real space projection opertators |
| So try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.) |
| |
-----------------------------------------------------------------------------
LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.244452600045E+04 0.24445E+04 -0.99366E+04 5120 0.761E+02
DAV: 2 0.620118036653E+02 -0.23825E+04 -0.21225E+04 6400 0.223E+02
DAV: 3 -0.444147696511E+03 -0.50616E+03 -0.49399E+03 6592 0.111E+02
DAV: 4 -0.460300153637E+03 -0.16152E+02 -0.16077E+02 6336 0.299E+01
DAV: 5 -0.460822231681E+03 -0.52208E+00 -0.52157E+00 6656 0.412E+00 0.125E+02
RMM: 6 -0.564204072754E+03 -0.10338E+03 -0.95419E+02 5558 0.726E+01 0.213E+02
RMM: 7 -0.346873449182E+03 0.21733E+03 -0.18500E+02 5193 0.309E+01 0.852E+01
RMM: 8 -0.558978485610E+03 -0.21211E+03 -0.22416E+02 5462 0.324E+01 0.164E+02
RMM: 9 -0.469639094808E+03 0.89339E+02 -0.22434E+01 5215 0.139E+01 0.130E+02
RMM: 10 -0.468121617741E+03 0.15175E+01 -0.60110E+01 5174 0.162E+01 0.124E+02
RMM: 11 -0.358540819734E+03 0.10958E+03 -0.28673E+01 5151 0.146E+01 0.891E+01
RMM: 12 -0.309918535913E+03 0.48622E+02 -0.24316E+01 5126 0.111E+01 0.475E+01
RMM: 13 -0.312055985488E+03 -0.21374E+01 -0.50345E+00 5310 0.488E+00 0.548E+01
RMM: 14 -0.319782088027E+03 -0.77261E+01 -0.49718E+00 5153 0.511E+00 0.540E+01
RMM: 15 -0.323726573213E+03 -0.39445E+01 -0.72061E+00 5130 0.575E+00 0.292E+01
RMM: 16 -0.327705054369E+03 -0.39785E+01 -0.22230E+00 5155 0.259E+00 0.280E+01
RMM: 17 -0.330594141146E+03 -0.28891E+01 -0.10847E+00 5167 0.209E+00 0.311E+01
RMM: 18 -0.332055359002E+03 -0.14612E+01 -0.10118E+00 5135 0.216E+00 0.257E+01
RMM: 19 -0.337451104003E+03 -0.53957E+01 -0.25893E+00 5120 0.272E+00 0.213E+01
RMM: 20 -0.341303482733E+03 -0.38524E+01 -0.13776E+00 5126 0.252E+00 0.295E+01
RMM: 21 -0.342448193690E+03 -0.11447E+01 -0.16603E+00 5142 0.276E+00 0.212E+01
RMM: 22 -0.345893422129E+03 -0.34452E+01 -0.16107E+00 5128 0.269E+00 0.197E+01
RMM: 23 -0.348254481690E+03 -0.23611E+01 -0.14367E+00 5133 0.234E+00 0.175E+01
RMM: 24 -0.350422176513E+03 -0.21677E+01 -0.12258E+00 5144 0.221E+00 0.188E+01
RMM: 25 -0.350889611933E+03 -0.46744E+00 -0.64273E-01 5242 0.166E+00 0.163E+01
RMM: 26 -0.351269195675E+03 -0.37958E+00 -0.17987E-01 5433 0.780E-01 0.162E+01
RMM: 27 -0.351665821252E+03 -0.39663E+00 -0.12869E-01 5158 0.637E-01 0.154E+01
RMM: 28 -0.351989501306E+03 -0.32368E+00 -0.34903E-01 5154 0.997E-01 0.120E+01
RMM: 29 -0.352226910130E+03 -0.23741E+00 -0.33844E-01 5209 0.115E+00 0.102E+01
RMM: 30 -0.352483376993E+03 -0.25647E+00 -0.12495E-01 5205 0.779E-01 0.124E+01
RMM: 31 -0.352416505598E+03 0.66871E-01 -0.82218E-02 5233 0.575E-01 0.114E+01
RMM: 32 -0.352232792280E+03 0.18371E+00 -0.77967E-02 5195 0.552E-01 0.879E+00
RMM: 33 -0.352114569602E+03 0.11822E+00 -0.66932E-02 5183 0.523E-01 0.623E+00
RMM: 34 -0.352192664681E+03 -0.78095E-01 -0.38717E-02 5176 0.405E-01 0.537E+00
RMM: 35 -0.352237026287E+03 -0.44362E-01 -0.17308E-02 5193 0.299E-01 0.505E+00
RMM: 36 -0.352257028419E+03 -0.20002E-01 -0.11516E-02 5192 0.217E-01 0.468E+00
RMM: 37 -0.352327535754E+03 -0.70507E-01 -0.17442E-02 5169 0.271E-01 0.413E+00
RMM: 38 -0.352426717775E+03 -0.99182E-01 -0.28655E-02 5190 0.338E-01 0.343E+00
RMM: 39 -0.352595892403E+03 -0.16917E+00 -0.51467E-02 5168 0.411E-01 0.311E+00
RMM: 40 -0.352644026573E+03 -0.48134E-01 -0.36618E-02 5195 0.374E-01 0.249E+00
RMM: 41 -0.352721806746E+03 -0.77780E-01 -0.15787E-02 5339 0.245E-01 0.184E+00
RMM: 42 -0.352833340211E+03 -0.11153E+00 -0.11920E-02 5177 0.186E-01 0.138E+00
RMM: 43 -0.352895283873E+03 -0.61944E-01 -0.68894E-03 5228 0.146E-01 0.114E+00
RMM: 44 -0.352976328766E+03 -0.81045E-01 -0.62363E-03 5194 0.129E-01 0.992E-01
RMM: 45 -0.353033645457E+03 -0.57317E-01 -0.42076E-03 5216 0.110E-01 0.909E-01
RMM: 46 -0.353074885167E+03 -0.41240E-01 -0.25258E-03 5206 0.918E-02 0.775E-01
RMM: 47 -0.353204051074E+03 -0.12917E+00 -0.12365E-02 5146 0.169E-01 0.682E-01
RMM: 48 -0.353271356994E+03 -0.67306E-01 -0.71636E-03 5242 0.140E-01 0.538E-01
RMM: 49 -0.353300128913E+03 -0.28772E-01 -0.28690E-03 5338 0.896E-02 0.460E-01
RMM: 50 -0.353317796061E+03 -0.17667E-01 -0.10772E-03 5144 0.542E-02 0.415E-01
RMM: 51 -0.353330921939E+03 -0.13126E-01 -0.66924E-04 5079 0.469E-02 0.351E-01
RMM: 52 -0.353355126219E+03 -0.24204E-01 -0.12252E-03 5130 0.582E-02 0.264E-01
RMM: 53 -0.353373520997E+03 -0.18395E-01 -0.12505E-03 5132 0.593E-02 0.209E-01
RMM: 54 -0.353378173421E+03 -0.46524E-02 -0.41219E-04 5045 0.365E-02 0.157E-01
RMM: 55 -0.353380017226E+03 -0.18438E-02 -0.12930E-04 4935 0.220E-02 0.133E-01
RMM: 56 -0.353383456381E+03 -0.34392E-02 -0.17899E-04 4948 0.255E-02 0.111E-01
RMM: 57 -0.353387008160E+03 -0.35518E-02 -0.20203E-04 4899 0.252E-02 0.954E-02
RMM: 58 -0.353388256614E+03 -0.12485E-02 -0.15725E-04 4904 0.223E-02 0.105E-01
RMM: 59 -0.353388458388E+03 -0.20177E-03 -0.85348E-05 4625 0.175E-02 0.959E-02
RMM: 60 -0.353388591042E+03 -0.13265E-03 -0.30687E-05 4046 0.124E-02
1 F= -.35915798E+03 E0= -.35913783E+03 d E =-.359158E+03 mag= 41.0250
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.223E+02 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.223E+02
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.330155870024E+03 0.23233E+02 -0.38640E+03 5120 0.116E+02 0.385E+01
RMM: 2 -0.380822584542E+03 -0.50667E+02 -0.24777E+02 5177 0.318E+01 0.761E+01
RMM: 3 -0.361787510465E+03 0.19035E+02 -0.26192E+01 5277 0.141E+01 0.295E+01
RMM: 4 -0.360057548317E+03 0.17300E+01 -0.45288E+00 5146 0.486E+00 0.224E+01
RMM: 5 -0.362316820187E+03 -0.22593E+01 -0.45185E+00 5232 0.438E+00 0.244E+01
RMM: 6 -0.363659027919E+03 -0.13422E+01 -0.49795E+00 5201 0.472E+00 0.281E+01
RMM: 7 -0.364497085321E+03 -0.83806E+00 -0.38590E+00 5158 0.438E+00 0.252E+01
RMM: 8 -0.361934798873E+03 0.25623E+01 -0.22329E+00 5150 0.341E+00 0.179E+01
RMM: 9 -0.362810883166E+03 -0.87608E+00 -0.13703E+00 5147 0.268E+00 0.221E+01
RMM: 10 -0.362674741946E+03 0.13614E+00 -0.78760E-01 5159 0.207E+00 0.162E+01
RMM: 11 -0.362943816785E+03 -0.26907E+00 -0.44177E-01 5176 0.159E+00 0.134E+01
RMM: 12 -0.363111543223E+03 -0.16773E+00 -0.29080E-01 5174 0.128E+00 0.107E+01
RMM: 13 -0.363375098042E+03 -0.26355E+00 -0.29791E-01 5147 0.127E+00 0.103E+01
RMM: 14 -0.363641911495E+03 -0.26681E+00 -0.17277E-01 5164 0.953E-01 0.476E+00
RMM: 15 -0.363867516571E+03 -0.22561E+00 -0.63545E-02 5206 0.604E-01 0.353E+00
RMM: 16 -0.363994621101E+03 -0.12710E+00 -0.37650E-02 5149 0.395E-01 0.319E+00
RMM: 17 -0.364107232791E+03 -0.11261E+00 -0.23217E-02 5195 0.309E-01 0.361E+00
RMM: 18 -0.364183802180E+03 -0.76569E-01 -0.13636E-02 5175 0.232E-01 0.293E+00
RMM: 19 -0.364343431477E+03 -0.15963E+00 -0.26470E-02 5122 0.324E-01 0.206E+00
RMM: 20 -0.364466249470E+03 -0.12282E+00 -0.23041E-02 5182 0.328E-01 0.194E+00
RMM: 21 -0.364632789163E+03 -0.16654E+00 -0.31419E-02 5145 0.354E-01 0.175E+00
RMM: 22 -0.364791529047E+03 -0.15874E+00 -0.24345E-02 5177 0.282E-01 0.178E+00
RMM: 23 -0.364903384930E+03 -0.11186E+00 -0.15295E-02 5201 0.212E-01 0.143E+00
RMM: 24 -0.364996745389E+03 -0.93360E-01 -0.11374E-02 5156 0.156E-01 0.121E+00
RMM: 25 -0.365093399376E+03 -0.96654E-01 -0.10618E-02 5186 0.145E-01 0.117E+00
RMM: 26 -0.365236201366E+03 -0.14280E+00 -0.19993E-02 5132 0.201E-01 0.137E+00
RMM: 27 -0.365265483165E+03 -0.29282E-01 -0.55364E-03 5411 0.151E-01 0.135E+00
RMM: 28 -0.365291485791E+03 -0.26003E-01 -0.22455E-03 5188 0.914E-02 0.130E+00
RMM: 29 -0.365296049763E+03 -0.45640E-02 -0.55931E-04 5048 0.533E-02 0.127E+00
RMM: 30 -0.365305402616E+03 -0.93529E-02 -0.63547E-04 5102 0.505E-02 0.110E+00
RMM: 31 -0.365371423324E+03 -0.66021E-01 -0.66394E-03 5130 0.161E-01 0.693E-01
RMM: 32 -0.365444885631E+03 -0.73462E-01 -0.85843E-03 5234 0.162E-01 0.684E-01
RMM: 33 -0.365465213101E+03 -0.20327E-01 -0.23646E-03 5230 0.102E-01 0.393E-01
RMM: 34 -0.365479286439E+03 -0.14073E-01 -0.12495E-03 5164 0.682E-02 0.364E-01
RMM: 35 -0.365497860897E+03 -0.18574E-01 -0.13446E-03 5109 0.710E-02 0.322E-01
RMM: 36 -0.365508616176E+03 -0.10755E-01 -0.64307E-04 5105 0.482E-02 0.413E-01
RMM: 37 -0.365512429706E+03 -0.38135E-02 -0.21681E-04 4991 0.332E-02 0.418E-01
RMM: 38 -0.365516783857E+03 -0.43542E-02 -0.23459E-04 4965 0.322E-02 0.271E-01
RMM: 39 -0.365524687707E+03 -0.79039E-02 -0.32913E-04 5016 0.346E-02 0.197E-01
RMM: 40 -0.365529856818E+03 -0.51691E-02 -0.22088E-04 4908 0.279E-02 0.250E-01
RMM: 41 -0.365534442021E+03 -0.45852E-02 -0.14112E-04 4806 0.223E-02 0.247E-01
RMM: 42 -0.365540234644E+03 -0.57926E-02 -0.30350E-04 4967 0.345E-02 0.163E-01
RMM: 43 -0.365546982136E+03 -0.67475E-02 -0.55728E-04 5045 0.448E-02 0.108E-01
RMM: 44 -0.365550784374E+03 -0.38022E-02 -0.55971E-04 5038 0.440E-02 0.914E-02
RMM: 45 -0.365552012737E+03 -0.12284E-02 -0.23498E-04 4970 0.310E-02 0.842E-02
RMM: 46 -0.365552354588E+03 -0.34185E-03 -0.60269E-05 4466 0.180E-02 0.854E-02
RMM: 47 -0.365552463253E+03 -0.10866E-03 -0.18397E-05 3713 0.101E-02 0.722E-02
RMM: 48 -0.365552391365E+03 0.71887E-04 -0.10081E-04 4728 0.211E-02 0.755E-02
RMM: 49 -0.365552309181E+03 0.82184E-04 -0.85657E-05 4662 0.211E-02 0.422E-02
RMM: 50 -0.365552433188E+03 -0.12401E-03 -0.36542E-05 4051 0.148E-02 0.282E-02
RMM: 51 -0.365552417232E+03 0.15956E-04 -0.20927E-05 3727 0.988E-03 0.265E-02
RMM: 52 -0.365552334447E+03 0.82785E-04 -0.27980E-05 3931 0.112E-02 0.375E-02
RMM: 53 -0.365552339825E+03 -0.53780E-05 -0.19979E-05 3692 0.981E-03
2 F= -.37130871E+03 E0= -.37129124E+03 d E =-.121507E+02 mag= 35.9593
trial-energy change: -12.150728 1 .order -9.217249 -22.305368 3.870871
step: 0.9082(harm= 0.8521) dis= 0.28745 next Energy= -371.484133 (dE=-0.123E+02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.365635456869E+03 -0.83122E-01 -0.32310E+01 5696 0.102E+01 0.375E+00
RMM: 2 -0.365874226469E+03 -0.23877E+00 -0.80567E-01 5137 0.194E+00 0.921E+00
RMM: 3 -0.365712984699E+03 0.16124E+00 -0.16682E-01 5135 0.120E+00 0.665E+00
RMM: 4 -0.365726207754E+03 -0.13223E-01 -0.81126E-02 5240 0.708E-01 0.470E+00
RMM: 5 -0.365696049593E+03 0.30158E-01 -0.31313E-02 5242 0.434E-01 0.252E+00
RMM: 6 -0.365771952290E+03 -0.75903E-01 -0.10841E-01 5234 0.739E-01 0.503E+00
RMM: 7 -0.365719958191E+03 0.51994E-01 -0.76801E-02 5223 0.692E-01 0.561E+00
RMM: 8 -0.365676785416E+03 0.43173E-01 -0.39816E-02 5289 0.511E-01 0.330E+00
RMM: 9 -0.365687186543E+03 -0.10401E-01 -0.25622E-02 5223 0.447E-01 0.146E+00
RMM: 10 -0.365690044420E+03 -0.28579E-02 -0.59425E-03 5138 0.216E-01 0.975E-01
RMM: 11 -0.365690640700E+03 -0.59628E-03 -0.17774E-03 5225 0.103E-01 0.806E-01
RMM: 12 -0.365691405833E+03 -0.76513E-03 -0.67172E-04 5039 0.706E-02 0.629E-01
RMM: 13 -0.365691285880E+03 0.11995E-03 -0.99475E-05 4662 0.283E-02 0.632E-01
RMM: 14 -0.365692178716E+03 -0.89284E-03 -0.14976E-04 4863 0.260E-02 0.630E-01
RMM: 15 -0.365693754713E+03 -0.15760E-02 -0.10413E-03 5092 0.647E-02 0.565E-01
RMM: 16 -0.365695038531E+03 -0.12838E-02 -0.12509E-03 5118 0.676E-02 0.377E-01
RMM: 17 -0.365696945942E+03 -0.19074E-02 -0.85440E-04 5102 0.689E-02 0.220E-01
RMM: 18 -0.365698712990E+03 -0.17670E-02 -0.39090E-04 5116 0.478E-02 0.192E-01
RMM: 19 -0.365699224644E+03 -0.51165E-03 -0.11496E-04 4837 0.263E-02 0.164E-01
RMM: 20 -0.365699692420E+03 -0.46778E-03 -0.60305E-05 4440 0.176E-02 0.133E-01
RMM: 21 -0.365700264494E+03 -0.57207E-03 -0.58869E-05 4620 0.175E-02 0.130E-01
RMM: 22 -0.365700767009E+03 -0.50252E-03 -0.89376E-05 4759 0.232E-02 0.124E-01
RMM: 23 -0.365701093575E+03 -0.32657E-03 -0.92859E-05 4819 0.233E-02 0.739E-02
RMM: 24 -0.365701345026E+03 -0.25145E-03 -0.39117E-05 4157 0.142E-02 0.540E-02
RMM: 25 -0.365701621996E+03 -0.27697E-03 -0.18654E-05 3744 0.977E-03 0.440E-02
RMM: 26 -0.365702080843E+03 -0.45885E-03 -0.12460E-05 3636 0.798E-03 0.210E-02
RMM: 27 -0.365702503256E+03 -0.42241E-03 -0.69804E-06 3542 0.541E-03 0.146E-02
RMM: 28 -0.365702777689E+03 -0.27443E-03 -0.44462E-06 3379 0.429E-03 0.167E-02
RMM: 29 -0.365702954087E+03 -0.17640E-03 -0.29545E-06 3234 0.356E-03 0.148E-02
RMM: 30 -0.365703014734E+03 -0.60647E-04 -0.12811E-06 2965 0.258E-03 0.137E-02
RMM: 31 -0.365703076722E+03 -0.61987E-04 -0.81318E-07 2737 0.188E-03 0.118E-02
RMM: 32 -0.365703321673E+03 -0.24495E-03 -0.32228E-06 3360 0.327E-03 0.834E-03
RMM: 33 -0.365703655368E+03 -0.33369E-03 -0.69952E-06 3613 0.370E-03 0.143E-02
RMM: 34 -0.365703785474E+03 -0.13011E-03 -0.27675E-06 3266 0.293E-03 0.147E-02
RMM: 35 -0.365703841732E+03 -0.56258E-04 -0.15861E-06 3111 0.251E-03 0.121E-02
RMM: 36 -0.365703889757E+03 -0.48025E-04 -0.12590E-06 2928 0.216E-03 0.722E-03
RMM: 37 -0.365703940393E+03 -0.50636E-04 -0.13495E-06 3070 0.221E-03 0.500E-03
RMM: 38 -0.365703981239E+03 -0.40846E-04 -0.15369E-06 3269 0.232E-03 0.444E-03
RMM: 39 -0.365703988248E+03 -0.70092E-05 -0.66559E-07 2731 0.183E-03
3 F= -.37146036E+03 E0= -.37144355E+03 d E =-.123024E+02 mag= 35.9932
curvature: -0.36 expect dE=-0.715E+01 dE for cont linesearch -0.373E-02
trial: gam= 0.85674 g(F)= 0.196E+02 g(S)= 0.000E+00 ort = 0.478E+00 (trialstep = 0.595E+00)
search vector abs. value= 0.368E+02
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.343836628914E+03 0.21867E+02 -0.28847E+03 5120 0.103E+02 0.330E+01
RMM: 2 -0.381547408996E+03 -0.37711E+02 -0.12730E+02 5125 0.247E+01 0.706E+01
RMM: 3 -0.366365780117E+03 0.15182E+02 -0.13659E+01 5134 0.107E+01 0.241E+01
RMM: 4 -0.375785180662E+03 -0.94194E+01 -0.88046E+00 5314 0.728E+00 0.511E+01
RMM: 5 -0.368817202309E+03 0.69680E+01 -0.52197E+00 5169 0.534E+00 0.293E+01
RMM: 6 -0.369385924595E+03 -0.56872E+00 -0.32969E+00 5146 0.438E+00 0.277E+01
RMM: 7 -0.366683386131E+03 0.27025E+01 -0.20428E+00 5178 0.327E+00 0.151E+01
RMM: 8 -0.367357923701E+03 -0.67454E+00 -0.83965E-01 5185 0.233E+00 0.197E+01
RMM: 9 -0.366931299186E+03 0.42662E+00 -0.53240E-01 5190 0.180E+00 0.131E+01
RMM: 10 -0.367265659774E+03 -0.33436E+00 -0.58075E-01 5173 0.174E+00 0.157E+01
RMM: 11 -0.367148696335E+03 0.11696E+00 -0.33649E-01 5245 0.143E+00 0.149E+01
RMM: 12 -0.367074523981E+03 0.74172E-01 -0.19365E-01 5165 0.106E+00 0.109E+01
RMM: 13 -0.367021832223E+03 0.52692E-01 -0.11143E-01 5259 0.854E-01 0.574E+00
RMM: 14 -0.367153657199E+03 -0.13182E+00 -0.25248E-02 5134 0.395E-01 0.512E+00
RMM: 15 -0.367180867920E+03 -0.27211E-01 -0.58431E-03 5186 0.180E-01 0.491E+00
RMM: 16 -0.367261243656E+03 -0.80376E-01 -0.18244E-02 5158 0.291E-01 0.441E+00
RMM: 17 -0.367356602844E+03 -0.95359E-01 -0.44248E-02 5200 0.475E-01 0.338E+00
RMM: 18 -0.367399955653E+03 -0.43353E-01 -0.51265E-02 5198 0.519E-01 0.224E+00
RMM: 19 -0.367407396393E+03 -0.74407E-02 -0.13147E-02 5192 0.252E-01 0.188E+00
RMM: 20 -0.367405275194E+03 0.21212E-02 -0.42706E-03 5265 0.153E-01 0.160E+00
RMM: 21 -0.367403000056E+03 0.22751E-02 -0.24942E-03 5173 0.115E-01 0.130E+00
RMM: 22 -0.367411381802E+03 -0.83817E-02 -0.23819E-03 5209 0.111E-01 0.112E+00
RMM: 23 -0.367418331656E+03 -0.69499E-02 -0.15629E-03 5147 0.883E-02 0.958E-01
RMM: 24 -0.367427149464E+03 -0.88178E-02 -0.27233E-03 5212 0.120E-01 0.655E-01
RMM: 25 -0.367439918609E+03 -0.12769E-01 -0.34796E-03 5178 0.133E-01 0.408E-01
RMM: 26 -0.367450940431E+03 -0.11022E-01 -0.17412E-03 5193 0.909E-02 0.330E-01
RMM: 27 -0.367455423312E+03 -0.44829E-02 -0.51601E-04 5110 0.509E-02 0.252E-01
RMM: 28 -0.367457489607E+03 -0.20663E-02 -0.17541E-04 4934 0.301E-02 0.193E-01
RMM: 29 -0.367459835440E+03 -0.23458E-02 -0.10374E-04 4829 0.223E-02 0.152E-01
RMM: 30 -0.367464608367E+03 -0.47729E-02 -0.21002E-04 4939 0.306E-02 0.137E-01
RMM: 31 -0.367469418822E+03 -0.48105E-02 -0.19037E-04 4891 0.281E-02 0.940E-02
RMM: 32 -0.367472238794E+03 -0.28200E-02 -0.96381E-05 4783 0.199E-02 0.759E-02
RMM: 33 -0.367474348605E+03 -0.21098E-02 -0.73615E-05 4626 0.174E-02 0.500E-02
RMM: 34 -0.367475708360E+03 -0.13598E-02 -0.51884E-05 4260 0.152E-02 0.394E-02
RMM: 35 -0.367476260541E+03 -0.55218E-03 -0.21708E-05 3861 0.105E-02 0.333E-02
RMM: 36 -0.367476728279E+03 -0.46774E-03 -0.13557E-05 3717 0.824E-03 0.275E-02
RMM: 37 -0.367477426839E+03 -0.69856E-03 -0.19878E-05 3879 0.829E-03 0.142E-02
RMM: 38 -0.367477898962E+03 -0.47212E-03 -0.11692E-05 3685 0.618E-03 0.103E-02
RMM: 39 -0.367478138808E+03 -0.23985E-03 -0.63055E-06 3543 0.473E-03 0.922E-03
RMM: 40 -0.367478228086E+03 -0.89278E-04 -0.26429E-06 3165 0.365E-03 0.861E-03
RMM: 41 -0.367478283502E+03 -0.55416E-04 -0.14945E-06 3130 0.260E-03 0.677E-03
RMM: 42 -0.367478344432E+03 -0.60930E-04 -0.12395E-06 3124 0.221E-03 0.550E-03
RMM: 43 -0.367478391349E+03 -0.46917E-04 -0.10470E-06 3078 0.210E-03 0.395E-03
RMM: 44 -0.367478413749E+03 -0.22401E-04 -0.49413E-07 2519 0.153E-03 0.356E-03
RMM: 45 -0.367478422466E+03 -0.87173E-05 -0.27405E-07 2443 0.132E-03
4 F= -.37324800E+03 E0= -.37323858E+03 d E =-.178763E+01 mag= 35.3710
trial-energy change: -1.787634 1 .order -0.214344 -11.905028 11.476340
step: 0.3605(harm= 0.3031) dis= 0.15252 next Energy= -375.414622 (dE=-0.395E+01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.368204858298E+03 -0.72644E+00 -0.42227E+02 5120 0.381E+01 0.134E+01
RMM: 2 -0.369592208360E+03 -0.13874E+01 -0.10281E+01 5127 0.713E+00 0.952E+00
RMM: 3 -0.371213251434E+03 -0.16210E+01 -0.15335E+00 5121 0.394E+00 0.300E+01
RMM: 4 -0.369586555805E+03 0.16267E+01 -0.76927E-01 5258 0.225E+00 0.916E+00
RMM: 5 -0.369848925995E+03 -0.26237E+00 -0.56844E-01 5197 0.195E+00 0.879E+00
RMM: 6 -0.369751739717E+03 0.97186E-01 -0.43224E-01 5189 0.159E+00 0.906E+00
RMM: 7 -0.369637778947E+03 0.11396E+00 -0.24389E-01 5175 0.116E+00 0.617E+00
RMM: 8 -0.369626043170E+03 0.11736E-01 -0.11970E-01 5172 0.856E-01 0.374E+00
RMM: 9 -0.369681074055E+03 -0.55031E-01 -0.66279E-02 5162 0.640E-01 0.706E+00
RMM: 10 -0.369600763819E+03 0.80310E-01 -0.52799E-02 5195 0.578E-01 0.276E+00
RMM: 11 -0.369630389795E+03 -0.29626E-01 -0.27193E-02 5228 0.464E-01 0.189E+00
RMM: 12 -0.369631565056E+03 -0.11753E-02 -0.88656E-03 5146 0.214E-01 0.170E+00
RMM: 13 -0.369630377094E+03 0.11880E-02 -0.66391E-03 5185 0.195E-01 0.158E+00
RMM: 14 -0.369627940071E+03 0.24370E-02 -0.50706E-03 5146 0.163E-01 0.116E+00
RMM: 15 -0.369625450531E+03 0.24895E-02 -0.79566E-03 5219 0.187E-01 0.896E-01
RMM: 16 -0.369623054832E+03 0.23957E-02 -0.97182E-03 5225 0.196E-01 0.590E-01
RMM: 17 -0.369625894111E+03 -0.28393E-02 -0.32984E-03 5230 0.120E-01 0.519E-01
RMM: 18 -0.369627067869E+03 -0.11738E-02 -0.11204E-03 5137 0.864E-02 0.454E-01
RMM: 19 -0.369627910155E+03 -0.84229E-03 -0.86548E-04 5142 0.719E-02 0.311E-01
RMM: 20 -0.369629141198E+03 -0.12310E-02 -0.12162E-03 5147 0.833E-02 0.247E-01
RMM: 21 -0.369629666010E+03 -0.52481E-03 -0.47881E-04 5027 0.536E-02 0.229E-01
RMM: 22 -0.369629773014E+03 -0.10700E-03 -0.29936E-04 5018 0.403E-02 0.184E-01
RMM: 23 -0.369629700155E+03 0.72859E-04 -0.42320E-04 4995 0.466E-02 0.149E-01
RMM: 24 -0.369629758636E+03 -0.58481E-04 -0.41401E-04 5056 0.454E-02 0.128E-01
RMM: 25 -0.369630430521E+03 -0.67188E-03 -0.20506E-04 4970 0.372E-02 0.614E-02
RMM: 26 -0.369630602858E+03 -0.17234E-03 -0.67694E-05 4653 0.196E-02 0.610E-02
RMM: 27 -0.369630720715E+03 -0.11786E-03 -0.22188E-05 3857 0.113E-02 0.429E-02
RMM: 28 -0.369630780826E+03 -0.60111E-04 -0.28230E-05 3991 0.122E-02 0.301E-02
RMM: 29 -0.369630823310E+03 -0.42484E-04 -0.12614E-05 3615 0.794E-03 0.193E-02
RMM: 30 -0.369630857977E+03 -0.34666E-04 -0.33654E-06 3184 0.468E-03 0.180E-02
RMM: 31 -0.369630867937E+03 -0.99601E-05 -0.11627E-06 2968 0.270E-03
5 F= -.37539287E+03 E0= -.37537994E+03 d E =-.393251E+01 mag= 35.4765
curvature: -0.27 expect dE=-0.642E+01 dE for cont linesearch -0.390E-05
trial: gam= 0.80698 g(F)= 0.240E+02 g(S)= 0.000E+00 ort = 0.231E-01 (trialstep = 0.421E+00)
search vector abs. value= 0.479E+02
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.360601926500E+03 0.90289E+01 -0.20011E+03 5120 0.883E+01 0.294E+01
RMM: 2 -0.378323732208E+03 -0.17722E+02 -0.67673E+01 5120 0.178E+01 0.567E+01
RMM: 3 -0.370786593217E+03 0.75371E+01 -0.57009E+00 5120 0.770E+00 0.227E+01
RMM: 4 -0.376447873074E+03 -0.56613E+01 -0.51542E+00 5208 0.501E+00 0.406E+01
RMM: 5 -0.373231200068E+03 0.32167E+01 -0.31674E+00 5215 0.444E+00 0.280E+01
RMM: 6 -0.373212271309E+03 0.18929E-01 -0.30656E+00 5132 0.461E+00 0.280E+01
RMM: 7 -0.371850244854E+03 0.13620E+01 -0.28986E+00 5146 0.409E+00 0.223E+01
RMM: 8 -0.371541422168E+03 0.30882E+00 -0.93224E-01 5270 0.237E+00 0.182E+01
RMM: 9 -0.371498201785E+03 0.43220E-01 -0.76987E-01 5129 0.215E+00 0.169E+01
RMM: 10 -0.372006914273E+03 -0.50871E+00 -0.59108E-01 5205 0.193E+00 0.173E+01
RMM: 11 -0.371275643675E+03 0.73127E+00 -0.31227E-01 5168 0.144E+00 0.762E+00
RMM: 12 -0.371446253600E+03 -0.17061E+00 -0.79552E-02 5209 0.706E-01 0.631E+00
RMM: 13 -0.371493089704E+03 -0.46836E-01 -0.34601E-02 5205 0.447E-01 0.618E+00
RMM: 14 -0.371505253255E+03 -0.12164E-01 -0.28294E-02 5257 0.390E-01 0.591E+00
RMM: 15 -0.371495640366E+03 0.96129E-02 -0.23483E-02 5196 0.363E-01 0.513E+00
RMM: 16 -0.371468736773E+03 0.26904E-01 -0.41618E-02 5186 0.485E-01 0.306E+00
RMM: 17 -0.371479889269E+03 -0.11152E-01 -0.32643E-02 5216 0.451E-01 0.294E+00
RMM: 18 -0.371478673303E+03 0.12160E-02 -0.14925E-02 5150 0.312E-01 0.226E+00
RMM: 19 -0.371465879173E+03 0.12794E-01 -0.11738E-02 5226 0.255E-01 0.173E+00
RMM: 20 -0.371473354896E+03 -0.74757E-02 -0.52226E-03 5153 0.169E-01 0.174E+00
RMM: 21 -0.371488342387E+03 -0.14987E-01 -0.41602E-03 5209 0.150E-01 0.155E+00
RMM: 22 -0.371498328493E+03 -0.99861E-02 -0.43804E-03 5175 0.161E-01 0.877E-01
RMM: 23 -0.371519745494E+03 -0.21417E-01 -0.32300E-03 5212 0.122E-01 0.829E-01
RMM: 24 -0.371534690121E+03 -0.14945E-01 -0.19494E-03 5169 0.972E-02 0.634E-01
RMM: 25 -0.371542902090E+03 -0.82120E-02 -0.82777E-04 5186 0.641E-02 0.425E-01
RMM: 26 -0.371549580463E+03 -0.66784E-02 -0.44274E-04 5069 0.441E-02 0.316E-01
RMM: 27 -0.371557425224E+03 -0.78448E-02 -0.31912E-04 4974 0.309E-02 0.213E-01
RMM: 28 -0.371564176928E+03 -0.67517E-02 -0.22929E-04 4927 0.273E-02 0.162E-01
RMM: 29 -0.371568976492E+03 -0.47996E-02 -0.15988E-04 4845 0.216E-02 0.129E-01
RMM: 30 -0.371573655360E+03 -0.46789E-02 -0.24294E-04 4912 0.273E-02 0.800E-02
RMM: 31 -0.371575351361E+03 -0.16960E-02 -0.11873E-04 4784 0.201E-02 0.617E-02
RMM: 32 -0.371575748506E+03 -0.39714E-03 -0.32347E-05 4059 0.118E-02 0.464E-02
RMM: 33 -0.371576210389E+03 -0.46188E-03 -0.40771E-05 4245 0.123E-02 0.460E-02
RMM: 34 -0.371576507027E+03 -0.29664E-03 -0.39698E-05 4138 0.132E-02 0.332E-02
RMM: 35 -0.371576663633E+03 -0.15661E-03 -0.13950E-05 3703 0.840E-03 0.188E-02
RMM: 36 -0.371576688433E+03 -0.24800E-04 -0.38853E-06 3430 0.549E-03 0.118E-02
RMM: 37 -0.371576775471E+03 -0.87038E-04 -0.28190E-06 3275 0.357E-03 0.148E-02
RMM: 38 -0.371576829907E+03 -0.54435E-04 -0.18101E-06 3124 0.299E-03 0.107E-02
RMM: 39 -0.371576868689E+03 -0.38782E-04 -0.13318E-06 3121 0.239E-03 0.852E-03
RMM: 40 -0.371576900537E+03 -0.31848E-04 -0.96340E-07 2892 0.183E-03 0.736E-03
RMM: 41 -0.371576932178E+03 -0.31641E-04 -0.11312E-06 3176 0.220E-03 0.579E-03
RMM: 42 -0.371576947373E+03 -0.15195E-04 -0.56050E-07 2825 0.167E-03 0.522E-03
RMM: 43 -0.371576956901E+03 -0.95275E-05 -0.34507E-07 2523 0.143E-03
6 F= -.37736175E+03 E0= -.37735196E+03 d E =-.196888E+01 mag= 35.9427
trial-energy change: -1.968878 1 .order -1.402154 -10.085484 7.281176
step: 0.2636(harm= 0.2443) dis= 0.12660 next Energy= -378.691805 (dE=-0.330E+01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.371988864617E+03 -0.41192E+00 -0.26625E+02 5120 0.312E+01 0.125E+01
RMM: 2 -0.372978823554E+03 -0.98996E+00 -0.67583E+00 5122 0.633E+00 0.112E+01
RMM: 3 -0.373610358659E+03 -0.63154E+00 -0.11900E+00 5138 0.310E+00 0.168E+01
RMM: 4 -0.373405827750E+03 0.20453E+00 -0.67347E-01 5186 0.215E+00 0.159E+01
RMM: 5 -0.373060133185E+03 0.34569E+00 -0.64226E-01 5200 0.207E+00 0.146E+01
RMM: 6 -0.373210376890E+03 -0.15024E+00 -0.70876E-01 5129 0.214E+00 0.136E+01
RMM: 7 -0.372712475573E+03 0.49790E+00 -0.49572E-01 5169 0.179E+00 0.620E+00
RMM: 8 -0.372710281636E+03 0.21939E-02 -0.22485E-01 5172 0.125E+00 0.486E+00
RMM: 9 -0.372742085697E+03 -0.31804E-01 -0.51637E-02 5197 0.576E-01 0.360E+00
RMM: 10 -0.372829154772E+03 -0.87069E-01 -0.51053E-02 5161 0.507E-01 0.493E+00
RMM: 11 -0.372818733706E+03 0.10421E-01 -0.36075E-02 5171 0.457E-01 0.431E+00
RMM: 12 -0.372829481189E+03 -0.10747E-01 -0.31463E-02 5173 0.459E-01 0.310E+00
RMM: 13 -0.372835371555E+03 -0.58904E-02 -0.13370E-02 5299 0.304E-01 0.239E+00
RMM: 14 -0.372835113861E+03 0.25769E-03 -0.21125E-03 5144 0.126E-01 0.239E+00
RMM: 15 -0.372829660310E+03 0.54536E-02 -0.42816E-04 5029 0.590E-02 0.241E+00
RMM: 16 -0.372830632310E+03 -0.97200E-03 -0.11643E-04 4789 0.274E-02 0.238E+00
RMM: 17 -0.372843336468E+03 -0.12704E-01 -0.31577E-03 5120 0.137E-01 0.217E+00
RMM: 18 -0.372856748796E+03 -0.13412E-01 -0.48054E-02 5183 0.536E-01 0.121E+00
RMM: 19 -0.372872994382E+03 -0.16246E-01 -0.12637E-02 5169 0.276E-01 0.814E-01
RMM: 20 -0.372877894245E+03 -0.48999E-02 -0.29664E-03 5251 0.145E-01 0.667E-01
RMM: 21 -0.372878760452E+03 -0.86621E-03 -0.13555E-03 5140 0.906E-02 0.687E-01
RMM: 22 -0.372879305082E+03 -0.54463E-03 -0.16158E-03 5218 0.947E-02 0.649E-01
RMM: 23 -0.372880799319E+03 -0.14942E-02 -0.16322E-03 5128 0.909E-02 0.506E-01
RMM: 24 -0.372882291985E+03 -0.14927E-02 -0.13673E-03 5216 0.842E-02 0.339E-01
RMM: 25 -0.372882849500E+03 -0.55751E-03 -0.45722E-04 5112 0.491E-02 0.198E-01
RMM: 26 -0.372883032239E+03 -0.18274E-03 -0.26678E-04 5041 0.377E-02 0.127E-01
RMM: 27 -0.372883252787E+03 -0.22055E-03 -0.18057E-04 5013 0.306E-02 0.994E-02
RMM: 28 -0.372883458850E+03 -0.20606E-03 -0.13508E-04 4893 0.265E-02 0.714E-02
RMM: 29 -0.372883736257E+03 -0.27741E-03 -0.85284E-05 4668 0.204E-02 0.502E-02
RMM: 30 -0.372884018177E+03 -0.28192E-03 -0.54725E-05 4301 0.160E-02 0.324E-02
RMM: 31 -0.372884247949E+03 -0.22977E-03 -0.38666E-05 4065 0.135E-02 0.273E-02
RMM: 32 -0.372884371934E+03 -0.12399E-03 -0.11144E-05 3559 0.804E-03 0.240E-02
RMM: 33 -0.372884488396E+03 -0.11646E-03 -0.10138E-05 3483 0.701E-03 0.224E-02
RMM: 34 -0.372884609934E+03 -0.12154E-03 -0.11983E-05 3621 0.714E-03 0.166E-02
RMM: 35 -0.372884705853E+03 -0.95919E-04 -0.17527E-05 3751 0.855E-03 0.967E-03
RMM: 36 -0.372884795744E+03 -0.89891E-04 -0.64998E-06 3357 0.556E-03 0.838E-03
RMM: 37 -0.372884836900E+03 -0.41156E-04 -0.26946E-06 3158 0.384E-03 0.732E-03
RMM: 38 -0.372884868941E+03 -0.32041E-04 -0.30761E-06 3197 0.360E-03 0.612E-03
RMM: 39 -0.372884898266E+03 -0.29324E-04 -0.15486E-06 3064 0.255E-03 0.484E-03
RMM: 40 -0.372884910109E+03 -0.11844E-04 -0.59000E-07 2896 0.199E-03 0.344E-03
RMM: 41 -0.372884918172E+03 -0.80628E-05 -0.31795E-07 2584 0.139E-03
7 F= -.37866063E+03 E0= -.37865317E+03 d E =-.326776E+01 mag= 35.8712
curvature: -0.24 expect dE=-0.248E+01 dE for cont linesearch -0.119E-03
trial: gam= 0.17371 g(F)= 0.103E+02 g(S)= 0.000E+00 ort = 0.154E+00 (trialstep = 0.389E+00)
search vector abs. value= 0.118E+02
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.373653555253E+03 -0.76865E+00 -0.34992E+02 5120 0.350E+01 0.119E+01
RMM: 2 -0.375179607063E+03 -0.15261E+01 -0.90898E+00 5120 0.708E+00 0.143E+01
RMM: 3 -0.376278617307E+03 -0.10990E+01 -0.20160E+00 5191 0.391E+00 0.209E+01
RMM: 4 -0.375508401637E+03 0.77022E+00 -0.76296E-01 5240 0.220E+00 0.174E+01
RMM: 5 -0.374864258436E+03 0.64414E+00 -0.50488E-01 5191 0.182E+00 0.827E+00
RMM: 6 -0.374913361842E+03 -0.49103E-01 -0.29791E-01 5199 0.133E+00 0.520E+00
RMM: 7 -0.374943783200E+03 -0.30421E-01 -0.18410E-01 5199 0.102E+00 0.450E+00
RMM: 8 -0.375195711325E+03 -0.25193E+00 -0.22711E-01 5156 0.112E+00 0.122E+01
RMM: 9 -0.374855014088E+03 0.34070E+00 -0.17026E-01 5205 0.107E+00 0.352E+00
RMM: 10 -0.374930329690E+03 -0.75316E-01 -0.71711E-02 5188 0.750E-01 0.377E+00
RMM: 11 -0.374937498997E+03 -0.71693E-02 -0.29740E-02 5177 0.446E-01 0.477E+00
RMM: 12 -0.374902576610E+03 0.34922E-01 -0.24728E-02 5173 0.417E-01 0.153E+00
RMM: 13 -0.374924476979E+03 -0.21900E-01 -0.13022E-02 5197 0.310E-01 0.146E+00
RMM: 14 -0.374922052513E+03 0.24245E-02 -0.44810E-03 5180 0.182E-01 0.818E-01
RMM: 15 -0.374923847988E+03 -0.17955E-02 -0.13381E-03 5197 0.883E-02 0.733E-01
RMM: 16 -0.374925237541E+03 -0.13896E-02 -0.16166E-03 5158 0.879E-02 0.674E-01
RMM: 17 -0.374926989326E+03 -0.17518E-02 -0.36962E-03 5194 0.149E-01 0.745E-01
RMM: 18 -0.374927606818E+03 -0.61749E-03 -0.33285E-03 5187 0.142E-01 0.572E-01
RMM: 19 -0.374928206334E+03 -0.59952E-03 -0.19332E-03 5220 0.105E-01 0.220E-01
RMM: 20 -0.374929802941E+03 -0.15966E-02 -0.10940E-03 5155 0.791E-02 0.274E-01
RMM: 21 -0.374931041386E+03 -0.12384E-02 -0.31998E-04 5080 0.424E-02 0.238E-01
RMM: 22 -0.374932047320E+03 -0.10059E-02 -0.21315E-04 4947 0.345E-02 0.175E-01
RMM: 23 -0.374932833197E+03 -0.78588E-03 -0.42308E-04 5058 0.488E-02 0.125E-01
RMM: 24 -0.374933664411E+03 -0.83121E-03 -0.30221E-04 4962 0.396E-02 0.614E-02
RMM: 25 -0.374934608550E+03 -0.94414E-03 -0.11156E-04 4823 0.226E-02 0.512E-02
RMM: 26 -0.374935447899E+03 -0.83935E-03 -0.45265E-05 4277 0.142E-02 0.320E-02
RMM: 27 -0.374936266375E+03 -0.81848E-03 -0.27985E-05 3944 0.107E-02 0.293E-02
RMM: 28 -0.374936839887E+03 -0.57351E-03 -0.18841E-05 3794 0.876E-03 0.163E-02
RMM: 29 -0.374937263821E+03 -0.42393E-03 -0.10734E-05 3554 0.618E-03 0.149E-02
RMM: 30 -0.374937611768E+03 -0.34795E-03 -0.86215E-06 3468 0.551E-03 0.113E-02
RMM: 31 -0.374937927562E+03 -0.31579E-03 -0.84465E-06 3537 0.488E-03 0.886E-03
RMM: 32 -0.374938191451E+03 -0.26389E-03 -0.75678E-06 3534 0.453E-03 0.748E-03
RMM: 33 -0.374938253945E+03 -0.62495E-04 -0.21290E-06 3164 0.362E-03 0.649E-03
RMM: 34 -0.374938261609E+03 -0.76635E-05 -0.75738E-07 2860 0.196E-03
8 F= -.38072190E+03 E0= -.38071273E+03 d E =-.206127E+01 mag= 35.9532
trial-energy change: -2.061270 1 .order -2.082750 -4.014746 -0.150754
step: 0.4050(harm= 0.4044) dis= 0.08021 next Energy= -380.724945 (dE=-0.206E+01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.374939024659E+03 -0.77071E-03 -0.56857E-01 6272 0.140E+00 0.423E-01
RMM: 2 -0.374940882570E+03 -0.18579E-02 -0.13359E-02 5125 0.264E-01 0.409E-01
RMM: 3 -0.374943247288E+03 -0.23647E-02 -0.21725E-03 5122 0.150E-01 0.110E+00
RMM: 4 -0.374939698864E+03 0.35484E-02 -0.12987E-03 5233 0.103E-01 0.294E-01
RMM: 5 -0.374941348179E+03 -0.16493E-02 -0.64078E-04 5095 0.703E-02 0.486E-01
RMM: 6 -0.374940903722E+03 0.44446E-03 -0.61573E-04 5130 0.616E-02 0.261E-01
RMM: 7 -0.374940970467E+03 -0.66745E-04 -0.42280E-04 5010 0.532E-02 0.238E-01
RMM: 8 -0.374940959212E+03 0.11255E-04 -0.18119E-04 4751 0.339E-02 0.285E-01
RMM: 9 -0.374940813016E+03 0.14620E-03 -0.11974E-04 4726 0.301E-02 0.701E-02
RMM: 10 -0.374940954279E+03 -0.14126E-03 -0.30117E-05 3964 0.154E-02 0.787E-02
RMM: 11 -0.374940971523E+03 -0.17244E-04 -0.17373E-05 3660 0.116E-02 0.723E-02
RMM: 12 -0.374940995186E+03 -0.23663E-04 -0.15701E-05 3626 0.108E-02 0.546E-02
RMM: 13 -0.374941015226E+03 -0.20040E-04 -0.11679E-05 3526 0.942E-03 0.285E-02
RMM: 14 -0.374941036921E+03 -0.21695E-04 -0.38981E-06 3142 0.608E-03 0.211E-02
RMM: 15 -0.374941040122E+03 -0.32017E-05 -0.19317E-06 3005 0.407E-03
9 F= -.38072497E+03 E0= -.38071571E+03 d E =-.206434E+01 mag= 35.9564
curvature: -0.23 expect dE=-0.745E+00 dE for cont linesearch -0.483E-06
trial: gam= 0.33531 g(F)= 0.323E+01 g(S)= 0.000E+00 ort =-0.496E-02 (trialstep = 0.392E+00)
search vector abs. value= 0.455E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.375346109567E+03 -0.40507E+00 -0.14296E+02 5120 0.227E+01 0.617E+00
RMM: 2 -0.375934667469E+03 -0.58856E+00 -0.31677E+00 5120 0.433E+00 0.982E+00
RMM: 3 -0.376279159056E+03 -0.34449E+00 -0.62750E-01 5135 0.230E+00 0.142E+01
RMM: 4 -0.375795046605E+03 0.48411E+00 -0.29989E-01 5220 0.148E+00 0.416E+00
RMM: 5 -0.375829716355E+03 -0.34670E-01 -0.11113E-01 5198 0.848E-01 0.378E+00
RMM: 6 -0.375951507160E+03 -0.12179E+00 -0.10301E-01 5241 0.784E-01 0.874E+00
RMM: 7 -0.375787635418E+03 0.16387E+00 -0.99976E-02 5141 0.812E-01 0.267E+00
RMM: 8 -0.375835583477E+03 -0.47948E-01 -0.29642E-02 5193 0.466E-01 0.162E+00
RMM: 9 -0.375839964993E+03 -0.43815E-02 -0.91297E-03 5177 0.245E-01 0.192E+00
RMM: 10 -0.375837317828E+03 0.26472E-02 -0.54279E-03 5217 0.188E-01 0.135E+00
RMM: 11 -0.375839237871E+03 -0.19200E-02 -0.34631E-03 5192 0.164E-01 0.101E+00
RMM: 12 -0.375843052188E+03 -0.38143E-02 -0.27408E-03 5176 0.131E-01 0.145E+00
RMM: 13 -0.375842761526E+03 0.29066E-03 -0.44142E-03 5203 0.169E-01 0.719E-01
RMM: 14 -0.375845112766E+03 -0.23512E-02 -0.35211E-03 5211 0.145E-01 0.653E-01
RMM: 15 -0.375844843218E+03 0.26955E-03 -0.19155E-03 5240 0.106E-01 0.304E-01
RMM: 16 -0.375845526039E+03 -0.68282E-03 -0.59589E-04 5118 0.588E-02 0.199E-01
RMM: 17 -0.375845906722E+03 -0.38068E-03 -0.19988E-04 4953 0.355E-02 0.132E-01
RMM: 18 -0.375846211519E+03 -0.30480E-03 -0.82208E-05 4782 0.213E-02 0.921E-02
RMM: 19 -0.375846365744E+03 -0.15423E-03 -0.50844E-05 4436 0.176E-02 0.947E-02
RMM: 20 -0.375846484583E+03 -0.11884E-03 -0.49980E-05 4483 0.177E-02 0.643E-02
RMM: 21 -0.375846898971E+03 -0.41439E-03 -0.33989E-05 4157 0.136E-02 0.345E-02
RMM: 22 -0.375847110440E+03 -0.21147E-03 -0.82761E-06 3498 0.805E-03 0.390E-02
RMM: 23 -0.375847166173E+03 -0.55734E-04 -0.42487E-06 3238 0.525E-03 0.314E-02
RMM: 24 -0.375847245634E+03 -0.79461E-04 -0.36153E-06 3190 0.397E-03 0.248E-02
RMM: 25 -0.375847454886E+03 -0.20925E-03 -0.85940E-06 3516 0.623E-03 0.197E-02
RMM: 26 -0.375847696594E+03 -0.24171E-03 -0.80576E-06 3422 0.523E-03 0.991E-03
RMM: 27 -0.375847877177E+03 -0.18058E-03 -0.29496E-06 3178 0.333E-03 0.785E-03
RMM: 28 -0.375848035745E+03 -0.15857E-03 -0.24247E-06 3207 0.301E-03 0.661E-03
RMM: 29 -0.375848315297E+03 -0.27955E-03 -0.58377E-06 3517 0.371E-03 0.558E-03
RMM: 30 -0.375848450758E+03 -0.13546E-03 -0.28506E-06 3234 0.293E-03 0.520E-03
RMM: 31 -0.375848507012E+03 -0.56254E-04 -0.15798E-06 3120 0.264E-03 0.407E-03
RMM: 32 -0.375848529151E+03 -0.22139E-04 -0.79211E-07 2874 0.192E-03 0.430E-03
RMM: 33 -0.375848547811E+03 -0.18660E-04 -0.60162E-07 2754 0.163E-03 0.297E-03
RMM: 34 -0.375848555210E+03 -0.73999E-05 -0.32104E-07 2474 0.137E-03
10 F= -.38164092E+03 E0= -.38162957E+03 d E =-.915944E+00 mag= 35.8860
trial-energy change: -0.915944 1 .order -0.914183 -1.266329 -0.562038
step: 0.7055(harm= 0.7055) dis= 0.06318 next Energy= -381.863414 (dE=-0.114E+01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.375750823153E+03 0.97725E-01 -0.90865E+01 5120 0.181E+01 0.485E+00
RMM: 2 -0.376133182501E+03 -0.38236E+00 -0.19809E+00 5120 0.341E+00 0.866E+00
RMM: 3 -0.376273881357E+03 -0.14070E+00 -0.39547E-01 5131 0.185E+00 0.107E+01
RMM: 4 -0.376036221628E+03 0.23766E+00 -0.18376E-01 5204 0.117E+00 0.347E+00
RMM: 5 -0.376055804807E+03 -0.19583E-01 -0.71892E-02 5223 0.699E-01 0.350E+00
RMM: 6 -0.376103990358E+03 -0.48186E-01 -0.56986E-02 5155 0.578E-01 0.660E+00
RMM: 7 -0.376018761434E+03 0.85229E-01 -0.50061E-02 5175 0.582E-01 0.229E+00
RMM: 8 -0.376045202000E+03 -0.26441E-01 -0.14076E-02 5152 0.304E-01 0.173E+00
RMM: 9 -0.376055610613E+03 -0.10409E-01 -0.78262E-03 5204 0.213E-01 0.231E+00
RMM: 10 -0.376049847929E+03 0.57627E-02 -0.57020E-03 5159 0.198E-01 0.122E+00
RMM: 11 -0.376054597053E+03 -0.47491E-02 -0.41893E-03 5206 0.180E-01 0.702E-01
RMM: 12 -0.376057971092E+03 -0.33740E-02 -0.26133E-03 5201 0.122E-01 0.933E-01
RMM: 13 -0.376058187863E+03 -0.21677E-03 -0.25818E-03 5201 0.130E-01 0.441E-01
RMM: 14 -0.376058725791E+03 -0.53793E-03 -0.12710E-03 5116 0.777E-02 0.199E-01
RMM: 15 -0.376059319574E+03 -0.59378E-03 -0.45428E-04 5017 0.551E-02 0.307E-01
RMM: 16 -0.376059207258E+03 0.11232E-03 -0.29507E-04 4879 0.427E-02 0.109E-01
RMM: 17 -0.376059556950E+03 -0.34969E-03 -0.72420E-05 4777 0.220E-02 0.573E-02
RMM: 18 -0.376059812754E+03 -0.25580E-03 -0.25125E-05 3923 0.114E-02 0.482E-02
RMM: 19 -0.376060005518E+03 -0.19276E-03 -0.18126E-05 3756 0.112E-02 0.411E-02
RMM: 20 -0.376060133232E+03 -0.12771E-03 -0.13898E-05 3598 0.104E-02 0.281E-02
RMM: 21 -0.376060375417E+03 -0.24219E-03 -0.98683E-06 3586 0.707E-03 0.215E-02
RMM: 22 -0.376060476905E+03 -0.10149E-03 -0.37714E-06 3316 0.485E-03 0.147E-02
RMM: 23 -0.376060522133E+03 -0.45228E-04 -0.16436E-06 2999 0.277E-03 0.145E-02
RMM: 24 -0.376060572761E+03 -0.50627E-04 -0.94571E-07 2946 0.211E-03 0.150E-02
RMM: 25 -0.376060675583E+03 -0.10282E-03 -0.17571E-06 3186 0.269E-03 0.112E-02
RMM: 26 -0.376060817806E+03 -0.14222E-03 -0.29304E-06 3333 0.306E-03 0.693E-03
RMM: 27 -0.376060936076E+03 -0.11827E-03 -0.22326E-06 3247 0.245E-03 0.527E-03
RMM: 28 -0.376061048254E+03 -0.11218E-03 -0.23515E-06 3368 0.263E-03 0.529E-03
RMM: 29 -0.376061113390E+03 -0.65136E-04 -0.15854E-06 3047 0.234E-03 0.503E-03
RMM: 30 -0.376061145117E+03 -0.31727E-04 -0.10702E-06 3009 0.212E-03 0.342E-03
RMM: 31 -0.376061159397E+03 -0.14280E-04 -0.67464E-07 2768 0.170E-03 0.277E-03
RMM: 32 -0.376061165639E+03 -0.62426E-05 -0.39938E-07 2544 0.145E-03
11 F= -.38186050E+03 E0= -.38184667E+03 d E =-.113553E+01 mag= 35.7741
curvature: -0.50 expect dE=-0.178E+01 dE for cont linesearch -0.162E-03
trial: gam= 1.07974 g(F)= 0.358E+01 g(S)= 0.000E+00 ort =-0.385E-01 (trialstep = 0.235E+00)
search vector abs. value= 0.880E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.376413114998E+03 -0.35196E+00 -0.10065E+02 5120 0.191E+01 0.478E+00
RMM: 2 -0.376792374376E+03 -0.37926E+00 -0.19679E+00 5120 0.339E+00 0.690E+00
RMM: 3 -0.377040700069E+03 -0.24833E+00 -0.40662E-01 5166 0.182E+00 0.104E+01
RMM: 4 -0.376762254078E+03 0.27845E+00 -0.18295E-01 5211 0.117E+00 0.319E+00
RMM: 5 -0.376772668003E+03 -0.10414E-01 -0.55487E-02 5220 0.627E-01 0.207E+00
RMM: 6 -0.376813026290E+03 -0.40358E-01 -0.32892E-02 5172 0.416E-01 0.461E+00
RMM: 7 -0.376761800740E+03 0.51226E-01 -0.29522E-02 5228 0.448E-01 0.160E+00
RMM: 8 -0.376800660559E+03 -0.38860E-01 -0.23983E-02 5159 0.390E-01 0.355E+00
RMM: 9 -0.376770816268E+03 0.29844E-01 -0.15878E-02 5187 0.331E-01 0.172E+00
RMM: 10 -0.376778637580E+03 -0.78213E-02 -0.10257E-02 5188 0.280E-01 0.119E+00
RMM: 11 -0.376780238365E+03 -0.16008E-02 -0.48886E-03 5154 0.172E-01 0.138E+00
RMM: 12 -0.376776291977E+03 0.39464E-02 -0.32296E-03 5196 0.158E-01 0.336E-01
RMM: 13 -0.376778597597E+03 -0.23056E-02 -0.12722E-03 5175 0.900E-02 0.571E-01
RMM: 14 -0.376778044812E+03 0.55279E-03 -0.76280E-04 5064 0.733E-02 0.387E-01
RMM: 15 -0.376778598233E+03 -0.55342E-03 -0.33037E-04 4943 0.444E-02 0.157E-01
RMM: 16 -0.376779310065E+03 -0.71183E-03 -0.14456E-04 4880 0.299E-02 0.179E-01
RMM: 17 -0.376779550099E+03 -0.24003E-03 -0.67234E-05 4534 0.213E-02 0.101E-01
RMM: 18 -0.376779836518E+03 -0.28642E-03 -0.32748E-05 4172 0.144E-02 0.581E-02
RMM: 19 -0.376780213207E+03 -0.37669E-03 -0.16935E-05 3742 0.102E-02 0.485E-02
RMM: 20 -0.376780686672E+03 -0.47347E-03 -0.15133E-05 3657 0.810E-03 0.224E-02
RMM: 21 -0.376781038735E+03 -0.35206E-03 -0.80151E-06 3441 0.630E-03 0.240E-02
RMM: 22 -0.376781232416E+03 -0.19368E-03 -0.37607E-06 3302 0.401E-03 0.172E-02
RMM: 23 -0.376781386800E+03 -0.15438E-03 -0.20286E-06 3151 0.304E-03 0.154E-02
RMM: 24 -0.376781544630E+03 -0.15783E-03 -0.19313E-06 3176 0.270E-03 0.152E-02
RMM: 25 -0.376781798652E+03 -0.25402E-03 -0.43802E-06 3394 0.391E-03 0.117E-02
RMM: 26 -0.376782044383E+03 -0.24573E-03 -0.68577E-06 3600 0.459E-03 0.913E-03
RMM: 27 -0.376782115285E+03 -0.70902E-04 -0.20474E-06 3173 0.326E-03 0.684E-03
RMM: 28 -0.376782148085E+03 -0.32800E-04 -0.11179E-06 3074 0.212E-03 0.548E-03
RMM: 29 -0.376782177023E+03 -0.28937E-04 -0.89874E-07 2972 0.195E-03 0.424E-03
RMM: 30 -0.376782187287E+03 -0.10264E-04 -0.75570E-07 2924 0.175E-03 0.331E-03
RMM: 31 -0.376782189074E+03 -0.17866E-05 -0.38153E-07 2582 0.145E-03
12 F= -.38258452E+03 E0= -.38256998E+03 d E =-.724024E+00 mag= 35.7351
trial-energy change: -0.724024 1 .order -0.722104 -0.832189 -0.612020
step: 0.7915(harm= 0.8893) dis= 0.07934 next Energy= -383.333246 (dE=-0.147E+01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.375234934118E+03 0.15473E+01 -0.56459E+02 5120 0.457E+01 0.115E+01
RMM: 2 -0.377563752163E+03 -0.23288E+01 -0.12311E+01 5120 0.843E+00 0.161E+01
RMM: 3 -0.378374402512E+03 -0.81065E+00 -0.21764E+00 5172 0.415E+00 0.170E+01
RMM: 4 -0.377601299554E+03 0.77310E+00 -0.75871E-01 5178 0.238E+00 0.822E+00
RMM: 5 -0.377529409174E+03 0.71890E-01 -0.30131E-01 5258 0.143E+00 0.864E+00
RMM: 6 -0.377591907716E+03 -0.62499E-01 -0.18146E-01 5137 0.104E+00 0.101E+01
RMM: 7 -0.377441259206E+03 0.15065E+00 -0.19885E-01 5216 0.112E+00 0.489E+00
RMM: 8 -0.377507620964E+03 -0.66362E-01 -0.83305E-02 5172 0.659E-01 0.379E+00
RMM: 9 -0.377550712431E+03 -0.43091E-01 -0.63327E-02 5171 0.624E-01 0.534E+00
RMM: 10 -0.377507886026E+03 0.42826E-01 -0.43019E-02 5157 0.538E-01 0.290E+00
RMM: 11 -0.377521297627E+03 -0.13412E-01 -0.27309E-02 5212 0.458E-01 0.276E+00
RMM: 12 -0.377518159475E+03 0.31382E-02 -0.18324E-02 5184 0.362E-01 0.175E+00
RMM: 13 -0.377515965969E+03 0.21935E-02 -0.90790E-03 5212 0.273E-01 0.598E-01
RMM: 14 -0.377519045770E+03 -0.30798E-02 -0.45470E-03 5206 0.163E-01 0.955E-01
RMM: 15 -0.377516827158E+03 0.22186E-02 -0.25561E-03 5178 0.133E-01 0.440E-01
RMM: 16 -0.377519040007E+03 -0.22128E-02 -0.63589E-04 5118 0.691E-02 0.253E-01
RMM: 17 -0.377521536289E+03 -0.24963E-02 -0.54406E-04 5045 0.551E-02 0.258E-01
RMM: 18 -0.377523737004E+03 -0.22007E-02 -0.31711E-04 4986 0.435E-02 0.133E-01
RMM: 19 -0.377525717110E+03 -0.19801E-02 -0.11195E-04 4876 0.212E-02 0.978E-02
RMM: 20 -0.377527323703E+03 -0.16066E-02 -0.63903E-05 4655 0.156E-02 0.710E-02
RMM: 21 -0.377528556749E+03 -0.12330E-02 -0.29207E-05 3990 0.117E-02 0.567E-02
RMM: 22 -0.377529513710E+03 -0.95696E-03 -0.14025E-05 3662 0.797E-03 0.482E-02
RMM: 23 -0.377531154706E+03 -0.16410E-02 -0.31277E-05 4048 0.924E-03 0.313E-02
RMM: 24 -0.377532542039E+03 -0.13873E-02 -0.30528E-05 3977 0.871E-03 0.222E-02
RMM: 25 -0.377533230374E+03 -0.68833E-03 -0.13348E-05 3587 0.614E-03 0.155E-02
RMM: 26 -0.377533590409E+03 -0.36004E-03 -0.63788E-06 3383 0.443E-03 0.124E-02
RMM: 27 -0.377534087459E+03 -0.49705E-03 -0.91465E-06 3483 0.460E-03 0.104E-02
RMM: 28 -0.377534536063E+03 -0.44860E-03 -0.12171E-05 3595 0.464E-03 0.110E-02
RMM: 29 -0.377534693500E+03 -0.15744E-03 -0.53035E-06 3391 0.410E-03 0.577E-03
RMM: 30 -0.377534737503E+03 -0.44003E-04 -0.20900E-06 3099 0.292E-03 0.446E-03
RMM: 31 -0.377534755984E+03 -0.18480E-04 -0.90220E-07 2865 0.213E-03 0.481E-03
RMM: 32 -0.377534777031E+03 -0.21048E-04 -0.78651E-07 2962 0.175E-03 0.304E-03
RMM: 33 -0.377534784355E+03 -0.73234E-05 -0.46242E-07 2681 0.153E-03
13 F= -.38334504E+03 E0= -.38332940E+03 d E =-.148454E+01 mag= 35.6655
curvature: -1.08 expect dE=-0.249E+01 dE for cont linesearch -0.386E-03
trial: gam= 0.56894 g(F)= 0.230E+01 g(S)= 0.000E+00 ort = 0.560E-01 (trialstep = 0.347E+00)
search vector abs. value= 0.521E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.377674633080E+03 -0.13986E+00 -0.12241E+02 5120 0.211E+01 0.527E+00
RMM: 2 -0.378128816496E+03 -0.45418E+00 -0.25726E+00 5120 0.388E+00 0.748E+00
RMM: 3 -0.378337734942E+03 -0.20892E+00 -0.47194E-01 5163 0.203E+00 0.112E+01
RMM: 4 -0.378086417354E+03 0.25132E+00 -0.20444E-01 5200 0.122E+00 0.542E+00
RMM: 5 -0.378100472068E+03 -0.14055E-01 -0.10487E-01 5209 0.856E-01 0.517E+00
RMM: 6 -0.378059953354E+03 0.40519E-01 -0.58954E-02 5210 0.609E-01 0.251E+00
RMM: 7 -0.378047237887E+03 0.12715E-01 -0.36438E-02 5186 0.447E-01 0.146E+00
RMM: 8 -0.378048599417E+03 -0.13615E-02 -0.20102E-02 5180 0.263E-01 0.105E+00
RMM: 9 -0.378058852238E+03 -0.10253E-01 -0.66759E-03 5223 0.203E-01 0.263E+00
RMM: 10 -0.378044710824E+03 0.14141E-01 -0.59075E-03 5152 0.209E-01 0.534E-01
RMM: 11 -0.378055387694E+03 -0.10677E-01 -0.26219E-03 5219 0.150E-01 0.682E-01
RMM: 12 -0.378056282614E+03 -0.89492E-03 -0.91294E-04 5150 0.799E-02 0.301E-01
RMM: 13 -0.378059476641E+03 -0.31940E-02 -0.76283E-04 5100 0.706E-02 0.313E-01
RMM: 14 -0.378061687446E+03 -0.22108E-02 -0.50752E-04 5104 0.562E-02 0.192E-01
RMM: 15 -0.378062839336E+03 -0.11519E-02 -0.33275E-04 4894 0.440E-02 0.266E-01
RMM: 16 -0.378063334749E+03 -0.49541E-03 -0.17146E-04 4848 0.350E-02 0.124E-01
RMM: 17 -0.378063798873E+03 -0.46412E-03 -0.41891E-05 4466 0.158E-02 0.651E-02
RMM: 18 -0.378064383125E+03 -0.58425E-03 -0.19052E-05 3788 0.103E-02 0.360E-02
RMM: 19 -0.378065031525E+03 -0.64840E-03 -0.16818E-05 3714 0.897E-03 0.262E-02
RMM: 20 -0.378065395374E+03 -0.36385E-03 -0.11121E-05 3584 0.864E-03 0.251E-02
RMM: 21 -0.378065664667E+03 -0.26929E-03 -0.59411E-06 3452 0.581E-03 0.189E-02
RMM: 22 -0.378065816782E+03 -0.15211E-03 -0.28735E-06 3150 0.381E-03 0.118E-02
RMM: 23 -0.378066026544E+03 -0.20976E-03 -0.27381E-06 3207 0.295E-03 0.987E-03
RMM: 24 -0.378066282932E+03 -0.25639E-03 -0.32062E-06 3279 0.265E-03 0.781E-03
RMM: 25 -0.378066500156E+03 -0.21722E-03 -0.27003E-06 3176 0.241E-03 0.724E-03
RMM: 26 -0.378066684569E+03 -0.18441E-03 -0.23766E-06 3207 0.230E-03 0.585E-03
RMM: 27 -0.378066856738E+03 -0.17217E-03 -0.27276E-06 3175 0.236E-03 0.516E-03
RMM: 28 -0.378066973112E+03 -0.11637E-03 -0.22374E-06 3169 0.234E-03 0.389E-03
RMM: 29 -0.378067032330E+03 -0.59218E-04 -0.15732E-06 2997 0.220E-03 0.361E-03
RMM: 30 -0.378067062762E+03 -0.30431E-04 -0.10821E-06 2766 0.188E-03 0.289E-03
RMM: 31 -0.378067080769E+03 -0.18008E-04 -0.78185E-07 2640 0.167E-03 0.279E-03
RMM: 32 -0.378067088646E+03 -0.78760E-05 -0.59687E-07 2685 0.154E-03
14 F= -.38387430E+03 E0= -.38385612E+03 d E =-.529267E+00 mag= 35.4839
trial-energy change: -0.529267 1 .order -0.530201 -0.808330 -0.252072
step: 0.5035(harm= 0.5035) dis= 0.05728 next Energy= -383.932352 (dE=-0.587E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.378047225178E+03 0.19856E-01 -0.25101E+01 5120 0.955E+00 0.235E+00
RMM: 2 -0.378131752122E+03 -0.84527E-01 -0.49659E-01 5123 0.167E+00 0.305E+00
RMM: 3 -0.378207819689E+03 -0.76068E-01 -0.89270E-02 5148 0.902E-01 0.738E+00
RMM: 4 -0.378104028636E+03 0.10379E+00 -0.53021E-02 5202 0.634E-01 0.273E+00
RMM: 5 -0.378130099130E+03 -0.26070E-01 -0.27820E-02 5216 0.461E-01 0.207E+00
RMM: 6 -0.378126835308E+03 0.32638E-02 -0.12547E-02 5178 0.287E-01 0.130E+00
RMM: 7 -0.378121591239E+03 0.52441E-02 -0.91832E-03 5153 0.221E-01 0.517E-01
RMM: 8 -0.378121183987E+03 0.40725E-03 -0.52461E-03 5179 0.144E-01 0.499E-01
RMM: 9 -0.378122040742E+03 -0.85675E-03 -0.14313E-03 5153 0.954E-02 0.117E+00
RMM: 10 -0.378118774451E+03 0.32663E-02 -0.12184E-03 5063 0.972E-02 0.285E-01
RMM: 11 -0.378120967027E+03 -0.21926E-02 -0.61114E-04 5005 0.706E-02 0.951E-02
RMM: 12 -0.378121478516E+03 -0.51149E-03 -0.50373E-05 4753 0.184E-02 0.814E-02
RMM: 13 -0.378121885849E+03 -0.40733E-03 -0.53500E-05 4241 0.179E-02 0.151E-01
RMM: 14 -0.378122545073E+03 -0.65922E-03 -0.54726E-05 4689 0.184E-02 0.398E-02
RMM: 15 -0.378123172918E+03 -0.62785E-03 -0.23051E-05 3837 0.118E-02 0.635E-02
RMM: 16 -0.378123476365E+03 -0.30345E-03 -0.12805E-05 3590 0.103E-02 0.465E-02
RMM: 17 -0.378123640743E+03 -0.16438E-03 -0.45399E-06 3301 0.556E-03 0.446E-02
RMM: 18 -0.378123711300E+03 -0.70557E-04 -0.17149E-06 3079 0.363E-03 0.430E-02
RMM: 19 -0.378123852259E+03 -0.14096E-03 -0.19955E-06 3091 0.304E-03 0.374E-02
RMM: 20 -0.378124125296E+03 -0.27304E-03 -0.49509E-06 3416 0.422E-03 0.328E-02
RMM: 21 -0.378124435044E+03 -0.30975E-03 -0.67825E-06 3470 0.478E-03 0.311E-02
RMM: 22 -0.378124884627E+03 -0.44958E-03 -0.15683E-05 3705 0.741E-03 0.301E-02
RMM: 23 -0.378125415089E+03 -0.53046E-03 -0.40761E-05 4307 0.114E-02 0.234E-02
RMM: 24 -0.378125809118E+03 -0.39403E-03 -0.98143E-05 4823 0.180E-02 0.227E-02
RMM: 25 -0.378125864988E+03 -0.55870E-04 -0.71629E-05 4629 0.173E-02 0.220E-02
RMM: 26 -0.378125888605E+03 -0.23617E-04 -0.29640E-05 3988 0.112E-02 0.196E-02
RMM: 27 -0.378125902184E+03 -0.13579E-04 -0.75190E-06 3411 0.682E-03 0.196E-02
RMM: 28 -0.378125905860E+03 -0.36753E-05 -0.21992E-06 3167 0.444E-03
15 F= -.38393195E+03 E0= -.38391076E+03 d E =-.586917E+00 mag= 35.1815
curvature: -0.56 expect dE=-0.110E+01 dE for cont linesearch -0.259E-04
trial: gam= 0.84880 g(F)= 0.195E+01 g(S)= 0.000E+00 ort = 0.155E-01 (trialstep = 0.344E+00)
search vector abs. value= 0.573E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.378266220208E+03 -0.14032E+00 -0.14376E+02 5120 0.235E+01 0.445E+00
RMM: 2 -0.378723527026E+03 -0.45731E+00 -0.29925E+00 5127 0.413E+00 0.775E+00
RMM: 3 -0.378820430643E+03 -0.96904E-01 -0.40245E-01 5153 0.204E+00 0.994E+00
RMM: 4 -0.378632451010E+03 0.18798E+00 -0.13273E-01 5172 0.103E+00 0.434E+00
RMM: 5 -0.378667676039E+03 -0.35225E-01 -0.68626E-02 5310 0.703E-01 0.483E+00
RMM: 6 -0.378646932117E+03 0.20744E-01 -0.44875E-02 5139 0.529E-01 0.340E+00
RMM: 7 -0.378586807473E+03 0.60125E-01 -0.53568E-02 5130 0.530E-01 0.183E+00
RMM: 8 -0.378611250328E+03 -0.24443E-01 -0.39343E-02 5186 0.493E-01 0.589E+00
RMM: 9 -0.378520223792E+03 0.91027E-01 -0.28530E-02 5197 0.446E-01 0.190E+00
RMM: 10 -0.378527131495E+03 -0.69077E-02 -0.13462E-02 5190 0.333E-01 0.163E+00
RMM: 11 -0.378509306814E+03 0.17825E-01 -0.29353E-03 5177 0.121E-01 0.164E+00
RMM: 12 -0.378507428902E+03 0.18779E-02 -0.36217E-04 4978 0.539E-02 0.161E+00
RMM: 13 -0.378508716146E+03 -0.12872E-02 -0.51220E-05 4497 0.169E-02 0.160E+00
RMM: 14 -0.378552868982E+03 -0.44153E-01 -0.92935E-03 5120 0.180E-01 0.165E+00
RMM: 15 -0.378589880863E+03 -0.37012E-01 -0.13936E-02 5198 0.219E-01 0.103E+00
RMM: 16 -0.378619170320E+03 -0.29289E-01 -0.12227E-02 5176 0.201E-01 0.976E-01
RMM: 17 -0.378628562484E+03 -0.93922E-02 -0.77433E-03 5252 0.167E-01 0.111E+00
RMM: 18 -0.378629050095E+03 -0.48761E-03 -0.90178E-04 5098 0.893E-02 0.112E+00
RMM: 19 -0.378623760275E+03 0.52898E-02 -0.18167E-03 5148 0.832E-02 0.106E+00
RMM: 20 -0.378601912134E+03 0.21848E-01 -0.75971E-03 5158 0.155E-01 0.763E-01
RMM: 21 -0.378591715997E+03 0.10196E-01 -0.54992E-03 5207 0.150E-01 0.754E-01
RMM: 22 -0.378592222638E+03 -0.50664E-03 -0.10225E-03 5164 0.742E-02 0.788E-01
RMM: 23 -0.378594728170E+03 -0.25055E-02 -0.68571E-04 5071 0.612E-02 0.699E-01
RMM: 24 -0.378599588019E+03 -0.48598E-02 -0.14505E-03 5109 0.694E-02 0.655E-01
RMM: 25 -0.378604968234E+03 -0.53802E-02 -0.99236E-04 5128 0.589E-02 0.685E-01
RMM: 26 -0.378607381926E+03 -0.24137E-02 -0.53821E-04 5053 0.434E-02 0.690E-01
RMM: 27 -0.378607426070E+03 -0.44143E-04 -0.13665E-04 4874 0.260E-02 0.695E-01
RMM: 28 -0.378608876909E+03 -0.14508E-02 -0.52526E-04 5011 0.420E-02 0.675E-01
RMM: 29 -0.378612632486E+03 -0.37556E-02 -0.16755E-03 5083 0.727E-02 0.594E-01
RMM: 30 -0.378622916881E+03 -0.10284E-01 -0.65513E-03 5178 0.147E-01 0.596E-01
RMM: 31 -0.378619922692E+03 0.29942E-02 -0.11648E-03 5065 0.817E-02 0.514E-01
RMM: 32 -0.378619686159E+03 0.23653E-03 -0.54968E-04 5085 0.560E-02 0.460E-01
RMM: 33 -0.378622877973E+03 -0.31918E-02 -0.42635E-03 5122 0.120E-01 0.363E-01
RMM: 34 -0.378627500406E+03 -0.46224E-02 -0.46991E-03 5222 0.136E-01 0.354E-01
RMM: 35 -0.378624571785E+03 0.29286E-02 -0.50093E-03 5135 0.130E-01 0.573E-01
RMM: 36 -0.378630564947E+03 -0.59932E-02 -0.15077E-03 5161 0.905E-02 0.437E-01
RMM: 37 -0.378631289125E+03 -0.72418E-03 -0.63858E-04 5001 0.487E-02 0.441E-01
RMM: 38 -0.378632424857E+03 -0.11357E-02 -0.12868E-03 5122 0.638E-02 0.550E-01
RMM: 39 -0.378633609579E+03 -0.11847E-02 -0.48867E-04 4990 0.522E-02 0.451E-01
RMM: 40 -0.378636719912E+03 -0.31103E-02 -0.47456E-04 5057 0.363E-02 0.381E-01
RMM: 41 -0.378641869988E+03 -0.51501E-02 -0.17505E-03 5068 0.708E-02 0.292E-01
RMM: 42 -0.378643547909E+03 -0.16779E-02 -0.12964E-03 5137 0.646E-02 0.248E-01
RMM: 43 -0.378643561705E+03 -0.13796E-04 -0.14368E-03 5067 0.662E-02 0.281E-01
RMM: 44 -0.378642641120E+03 0.92058E-03 -0.83075E-04 5104 0.561E-02 0.332E-01
RMM: 45 -0.378643923890E+03 -0.12828E-02 -0.19741E-04 4918 0.328E-02 0.302E-01
RMM: 46 -0.378644249914E+03 -0.32602E-03 -0.51073E-05 4335 0.144E-02 0.291E-01
RMM: 47 -0.378644731835E+03 -0.48192E-03 -0.34025E-05 4058 0.115E-02 0.292E-01
RMM: 48 -0.378645848063E+03 -0.11162E-02 -0.17333E-04 4920 0.246E-02 0.310E-01
RMM: 49 -0.378645818681E+03 0.29382E-04 -0.22040E-05 3820 0.145E-02 0.311E-01
RMM: 50 -0.378645749654E+03 0.69027E-04 -0.46046E-06 3181 0.639E-03 0.311E-01
RMM: 51 -0.378645731635E+03 0.18019E-04 -0.75346E-07 2945 0.294E-03 0.311E-01
RMM: 52 -0.378645786945E+03 -0.55310E-04 -0.72369E-06 3391 0.504E-03 0.310E-01
RMM: 53 -0.378645592513E+03 0.19443E-03 -0.16481E-05 3654 0.823E-03 0.312E-01
RMM: 54 -0.378645179809E+03 0.41270E-03 -0.30598E-05 4073 0.102E-02 0.314E-01
RMM: 55 -0.378645144914E+03 0.34895E-04 -0.46229E-06 3133 0.588E-03 0.315E-01
RMM: 56 -0.378645123487E+03 0.21427E-04 -0.98886E-06 3397 0.590E-03 0.309E-01
RMM: 57 -0.378644675339E+03 0.44815E-03 -0.12012E-04 4874 0.176E-02 0.292E-01
RMM: 58 -0.378644413650E+03 0.26169E-03 -0.73911E-04 5012 0.451E-02 0.275E-01
RMM: 59 -0.378644020636E+03 0.39301E-03 -0.31080E-04 5006 0.354E-02 0.279E-01
RMM: 60 -0.378642975404E+03 0.10452E-02 -0.34583E-04 4980 0.332E-02
16 F= -.38444337E+03 E0= -.38442180E+03 d E =-.511421E+00 mag= 35.1068
trial-energy change: -0.511421 1 .order -0.514541 -0.674377 -0.354705
step: 0.7253(harm= 0.7253) dis= 0.07728 next Energy= -384.643283 (dE=-0.711E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.378386411923E+03 0.25761E+00 -0.17686E+02 5120 0.261E+01 0.502E+00
RMM: 2 -0.379014943058E+03 -0.62853E+00 -0.37454E+00 5123 0.463E+00 0.952E+00
RMM: 3 -0.379036172648E+03 -0.21230E-01 -0.53698E-01 5148 0.234E+00 0.100E+01
RMM: 4 -0.378829869501E+03 0.20630E+00 -0.15129E-01 5167 0.110E+00 0.417E+00
RMM: 5 -0.378874579475E+03 -0.44710E-01 -0.79343E-02 5317 0.739E-01 0.577E+00
RMM: 6 -0.378823884989E+03 0.50694E-01 -0.56265E-02 5139 0.589E-01 0.400E+00
RMM: 7 -0.378688711327E+03 0.13517E+00 -0.76329E-02 5120 0.616E-01 0.250E+00
RMM: 8 -0.378612812643E+03 0.75899E-01 -0.51382E-02 5237 0.492E-01 0.380E+00
RMM: 9 -0.378561313657E+03 0.51499E-01 -0.15530E-02 5205 0.297E-01 0.270E+00
RMM: 10 -0.378535403578E+03 0.25910E-01 -0.96302E-03 5226 0.254E-01 0.204E+00
RMM: 11 -0.378525940793E+03 0.94628E-02 -0.17371E-03 5110 0.103E-01 0.195E+00
RMM: 12 -0.378522880652E+03 0.30601E-02 -0.27339E-04 5073 0.322E-02 0.194E+00
RMM: 13 -0.378495226677E+03 0.27654E-01 -0.38993E-03 5115 0.104E-01 0.180E+00
RMM: 14 -0.378438440096E+03 0.56787E-01 -0.29150E-02 5120 0.324E-01 0.207E+00
RMM: 15 -0.378436840834E+03 0.15993E-02 -0.36659E-02 5212 0.368E-01 0.189E+00
RMM: 16 -0.378559151017E+03 -0.12231E+00 -0.21790E-02 5124 0.241E-01 0.116E+00
RMM: 17 -0.378696542937E+03 -0.13739E+00 -0.19421E-02 5120 0.212E-01 0.113E+00
RMM: 18 -0.378809715676E+03 -0.11317E+00 -0.12723E-02 5155 0.191E-01 0.909E-01
RMM: 19 -0.378853474924E+03 -0.43759E-01 -0.40606E-03 5246 0.121E-01 0.685E-01
RMM: 20 -0.378898250835E+03 -0.44776E-01 -0.24432E-03 5124 0.779E-02 0.637E-01
RMM: 21 -0.378956582753E+03 -0.58332E-01 -0.25273E-03 5125 0.816E-02 0.302E-01
RMM: 22 -0.379005150040E+03 -0.48567E-01 -0.23628E-03 5125 0.746E-02 0.212E-01
RMM: 23 -0.379056008854E+03 -0.50859E-01 -0.30415E-03 5129 0.774E-02 0.288E-01
RMM: 24 -0.379093008512E+03 -0.37000E-01 -0.20043E-03 5183 0.658E-02 0.178E-01
RMM: 25 -0.379119607246E+03 -0.26599E-01 -0.15395E-03 5182 0.515E-02 0.675E-02
RMM: 26 -0.379129980719E+03 -0.10373E-01 -0.65125E-04 5054 0.381E-02 0.747E-02
RMM: 27 -0.379133572875E+03 -0.35922E-02 -0.30339E-04 5044 0.241E-02 0.642E-02
RMM: 28 -0.379134318192E+03 -0.74532E-03 -0.58493E-05 4325 0.138E-02 0.445E-02
RMM: 29 -0.379134844769E+03 -0.52658E-03 -0.26085E-05 3891 0.876E-03 0.241E-02
RMM: 30 -0.379135430211E+03 -0.58544E-03 -0.27104E-05 3932 0.882E-03 0.248E-02
RMM: 31 -0.379135899535E+03 -0.46932E-03 -0.21997E-05 3842 0.773E-03 0.178E-02
RMM: 32 -0.379136138147E+03 -0.23861E-03 -0.90065E-06 3561 0.582E-03 0.126E-02
RMM: 33 -0.379136371691E+03 -0.23354E-03 -0.59946E-06 3393 0.460E-03 0.949E-03
RMM: 34 -0.379136801988E+03 -0.43030E-03 -0.15900E-05 3702 0.609E-03 0.861E-03
RMM: 35 -0.379137043242E+03 -0.24125E-03 -0.10180E-05 3554 0.538E-03 0.680E-03
RMM: 36 -0.379137166745E+03 -0.12350E-03 -0.53166E-06 3387 0.454E-03 0.542E-03
RMM: 37 -0.379137285036E+03 -0.11829E-03 -0.64622E-06 3469 0.430E-03 0.710E-03
RMM: 38 -0.379137327720E+03 -0.42684E-04 -0.50925E-06 3409 0.425E-03 0.573E-03
RMM: 39 -0.379137328433E+03 -0.71357E-06 -0.17170E-06 3077 0.304E-03
17 F= -.38493316E+03 E0= -.38492368E+03 d E =-.100121E+01 mag= 31.8768
curvature: -1.06 expect dE=-0.180E+01 dE for cont linesearch -0.463E-02
trial: gam= 0.85062 g(F)= 0.170E+01 g(S)= 0.000E+00 ort = 0.158E+00 (trialstep = 0.393E+00)
search vector abs. value= 0.612E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.379239233438E+03 -0.10191E+00 -0.19125E+02 5120 0.267E+01 0.518E+00
RMM: 2 -0.379703239875E+03 -0.46401E+00 -0.36431E+00 5122 0.448E+00 0.483E+00
RMM: 3 -0.379886822638E+03 -0.18358E+00 -0.40890E-01 5166 0.199E+00 0.731E+00
RMM: 4 -0.379766854870E+03 0.11997E+00 -0.14129E-01 5193 0.107E+00 0.686E+00
RMM: 5 -0.379694111076E+03 0.72744E-01 -0.82004E-02 5370 0.787E-01 0.195E+00
RMM: 6 -0.379716925473E+03 -0.22814E-01 -0.42086E-02 5123 0.507E-01 0.221E+00
RMM: 7 -0.379714881415E+03 0.20441E-02 -0.27816E-02 5227 0.412E-01 0.314E+00
RMM: 8 -0.379723153152E+03 -0.82717E-02 -0.26169E-02 5173 0.400E-01 0.447E+00
RMM: 9 -0.379688489324E+03 0.34664E-01 -0.27376E-02 5149 0.454E-01 0.151E+00
RMM: 10 -0.379698051032E+03 -0.95617E-02 -0.12180E-02 5182 0.318E-01 0.988E-01
RMM: 11 -0.379697914308E+03 0.13672E-03 -0.26413E-03 5191 0.133E-01 0.814E-01
RMM: 12 -0.379697487328E+03 0.42698E-03 -0.12730E-03 5151 0.968E-02 0.228E-01
RMM: 13 -0.379699006105E+03 -0.15188E-02 -0.45300E-04 5061 0.498E-02 0.122E-01
RMM: 14 -0.379700152744E+03 -0.11466E-02 -0.18994E-04 5014 0.268E-02 0.743E-02
RMM: 15 -0.379701501783E+03 -0.13490E-02 -0.11262E-04 4880 0.220E-02 0.880E-02
RMM: 16 -0.379702375352E+03 -0.87357E-03 -0.61614E-05 4512 0.176E-02 0.792E-02
RMM: 17 -0.379703568105E+03 -0.11928E-02 -0.35782E-05 4069 0.123E-02 0.463E-02
RMM: 18 -0.379704497402E+03 -0.92930E-03 -0.16740E-05 3713 0.828E-03 0.361E-02
RMM: 19 -0.379705448243E+03 -0.95084E-03 -0.14820E-05 3713 0.780E-03 0.311E-02
RMM: 20 -0.379706076106E+03 -0.62786E-03 -0.10253E-05 3544 0.741E-03 0.185E-02
RMM: 21 -0.379707144729E+03 -0.10686E-02 -0.18559E-05 3798 0.669E-03 0.305E-02
RMM: 22 -0.379707804287E+03 -0.65956E-03 -0.96184E-06 3598 0.542E-03 0.159E-02
RMM: 23 -0.379708212909E+03 -0.40862E-03 -0.54751E-06 3355 0.434E-03 0.113E-02
RMM: 24 -0.379708472556E+03 -0.25965E-03 -0.31919E-06 3202 0.348E-03 0.917E-03
RMM: 25 -0.379708791062E+03 -0.31851E-03 -0.35042E-06 3242 0.315E-03 0.758E-03
RMM: 26 -0.379709083787E+03 -0.29273E-03 -0.35548E-06 3326 0.319E-03 0.498E-03
RMM: 27 -0.379709242894E+03 -0.15911E-03 -0.23316E-06 3054 0.275E-03 0.464E-03
RMM: 28 -0.379709329279E+03 -0.86384E-04 -0.14972E-06 2901 0.230E-03 0.360E-03
RMM: 29 -0.379709409313E+03 -0.80035E-04 -0.14535E-06 3054 0.215E-03 0.318E-03
RMM: 30 -0.379709450535E+03 -0.41222E-04 -0.10164E-06 2850 0.197E-03 0.282E-03
RMM: 31 -0.379709461798E+03 -0.11263E-04 -0.52647E-07 2620 0.163E-03 0.269E-03
RMM: 32 -0.379709466066E+03 -0.42680E-05 -0.24562E-07 2263 0.127E-03
18 F= -.38549819E+03 E0= -.38548946E+03 d E =-.565032E+00 mag= 31.9474
trial-energy change: -0.565032 1 .order -0.562084 -0.722906 -0.401261
step: 0.8332(harm= 0.8844) dis= 0.07571 next Energy= -385.726489 (dE=-0.793E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.379357087515E+03 0.35237E+00 -0.23857E+02 5120 0.299E+01 0.582E+00
RMM: 2 -0.379922729652E+03 -0.56564E+00 -0.45718E+00 5120 0.501E+00 0.466E+00
RMM: 3 -0.380019941822E+03 -0.97212E-01 -0.40067E-01 5159 0.201E+00 0.399E+00
RMM: 4 -0.380043140340E+03 -0.23199E-01 -0.11814E-01 5206 0.990E-01 0.830E+00
RMM: 5 -0.379922098097E+03 0.12104E+00 -0.70372E-02 5402 0.716E-01 0.289E+00
RMM: 6 -0.379962494552E+03 -0.40396E-01 -0.78326E-02 5121 0.743E-01 0.248E+00
RMM: 7 -0.379946652737E+03 0.15842E-01 -0.36243E-02 5193 0.469E-01 0.269E+00
RMM: 8 -0.379962527233E+03 -0.15874E-01 -0.22219E-02 5205 0.371E-01 0.458E+00
RMM: 9 -0.379924925136E+03 0.37602E-01 -0.22621E-02 5152 0.416E-01 0.138E+00
RMM: 10 -0.379936361164E+03 -0.11436E-01 -0.92009E-03 5224 0.280E-01 0.458E-01
RMM: 11 -0.379938183218E+03 -0.18221E-02 -0.17305E-03 5144 0.108E-01 0.753E-01
RMM: 12 -0.379936733167E+03 0.14501E-02 -0.83450E-04 5114 0.787E-02 0.196E-01
RMM: 13 -0.379937414064E+03 -0.68090E-03 -0.45352E-04 5081 0.494E-02 0.143E-01
RMM: 14 -0.379937833487E+03 -0.41942E-03 -0.19491E-04 5085 0.271E-02 0.830E-02
RMM: 15 -0.379938661955E+03 -0.82847E-03 -0.11029E-04 4863 0.227E-02 0.114E-01
RMM: 16 -0.379939218786E+03 -0.55683E-03 -0.57135E-05 4570 0.185E-02 0.108E-01
RMM: 17 -0.379940029170E+03 -0.81038E-03 -0.26237E-05 3908 0.112E-02 0.333E-02
RMM: 18 -0.379940857318E+03 -0.82815E-03 -0.17973E-05 3715 0.873E-03 0.370E-02
RMM: 19 -0.379941600285E+03 -0.74297E-03 -0.12973E-05 3621 0.800E-03 0.378E-02
RMM: 20 -0.379942443535E+03 -0.84325E-03 -0.15128E-05 3705 0.816E-03 0.294E-02
RMM: 21 -0.379943572627E+03 -0.11291E-02 -0.24181E-05 3901 0.807E-03 0.229E-02
RMM: 22 -0.379944614516E+03 -0.10419E-02 -0.22114E-05 3859 0.749E-03 0.179E-02
RMM: 23 -0.379945096350E+03 -0.48183E-03 -0.79564E-06 3536 0.552E-03 0.864E-03
RMM: 24 -0.379945382658E+03 -0.28631E-03 -0.39615E-06 3255 0.390E-03 0.104E-02
RMM: 25 -0.379945711417E+03 -0.32876E-03 -0.35190E-06 3286 0.328E-03 0.544E-03
RMM: 26 -0.379946164679E+03 -0.45326E-03 -0.62687E-06 3526 0.362E-03 0.926E-03
RMM: 27 -0.379946315114E+03 -0.15044E-03 -0.22319E-06 3044 0.308E-03 0.475E-03
RMM: 28 -0.379946402206E+03 -0.87092E-04 -0.14516E-06 2945 0.232E-03 0.501E-03
RMM: 29 -0.379946503668E+03 -0.10146E-03 -0.13461E-06 3050 0.216E-03 0.396E-03
RMM: 30 -0.379946578355E+03 -0.74687E-04 -0.11940E-06 2904 0.199E-03 0.357E-03
RMM: 31 -0.379946603743E+03 -0.25388E-04 -0.55158E-07 2566 0.167E-03 0.276E-03
RMM: 32 -0.379946626002E+03 -0.22258E-04 -0.47400E-07 2557 0.139E-03 0.264E-03
RMM: 33 -0.379946634015E+03 -0.80135E-05 -0.24617E-07 2414 0.133E-03
19 F= -.38572854E+03 E0= -.38571914E+03 d E =-.795381E+00 mag= 31.9540
curvature: -1.46 expect dE=-0.454E+01 dE for cont linesearch -0.326E-04
trial: gam= 1.75839 g(F)= 0.312E+01 g(S)= 0.000E+00 ort = 0.117E-01 (trialstep = 0.133E+00)
search vector abs. value= 0.221E+02
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.380150433978E+03 -0.20381E+00 -0.80261E+01 5120 0.173E+01 0.325E+00
RMM: 2 -0.380349206616E+03 -0.19877E+00 -0.14840E+00 5121 0.289E+00 0.398E+00
RMM: 3 -0.380518894692E+03 -0.16969E+00 -0.21899E-01 5167 0.143E+00 0.813E+00
RMM: 4 -0.380327262814E+03 0.19163E+00 -0.10095E-01 5139 0.887E-01 0.273E+00
RMM: 5 -0.380342682833E+03 -0.15420E-01 -0.36575E-02 5317 0.537E-01 0.122E+00
RMM: 6 -0.380341534640E+03 0.11482E-02 -0.10591E-02 5128 0.242E-01 0.124E+00
RMM: 7 -0.380343738936E+03 -0.22043E-02 -0.75381E-03 5207 0.212E-01 0.239E+00
RMM: 8 -0.380336435414E+03 0.73035E-02 -0.72725E-03 5177 0.221E-01 0.215E+00
RMM: 9 -0.380335171764E+03 0.12637E-02 -0.97994E-03 5167 0.269E-01 0.878E-01
RMM: 10 -0.380338008614E+03 -0.28369E-02 -0.42292E-03 5141 0.175E-01 0.114E+00
RMM: 11 -0.380336143883E+03 0.18647E-02 -0.21315E-03 5156 0.121E-01 0.816E-01
RMM: 12 -0.380335496641E+03 0.64724E-03 -0.11858E-03 5126 0.910E-02 0.169E-01
RMM: 13 -0.380336398844E+03 -0.90220E-03 -0.30963E-04 5014 0.451E-02 0.147E-01
RMM: 14 -0.380336404083E+03 -0.52394E-05 -0.85692E-05 4854 0.208E-02
20 F= -.38611737E+03 E0= -.38610704E+03 d E =-.388832E+00 mag= 31.9361
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.388832 1 .order -0.392965 -0.418630 -0.367299
step: 0.5337(harm= 1.0882) dis= 0.08983 next Energy= -387.435606 (dE=-0.171E+01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.379339350017E+03 0.99705E+00 -0.71963E+02 5120 0.522E+01 0.984E+00
RMM: 2 -0.381250231327E+03 -0.19109E+01 -0.14924E+01 5120 0.882E+00 0.101E+01
RMM: 3 -0.381929529178E+03 -0.67930E+00 -0.17504E+00 5168 0.394E+00 0.124E+01
RMM: 4 -0.381452770805E+03 0.47676E+00 -0.56139E-01 5149 0.219E+00 0.119E+01
RMM: 5 -0.381197649857E+03 0.25512E+00 -0.28129E-01 5344 0.146E+00 0.517E+00
RMM: 6 -0.381209930551E+03 -0.12281E-01 -0.11112E-01 5137 0.850E-01 0.299E+00
RMM: 7 -0.381228496287E+03 -0.18566E-01 -0.95087E-02 5179 0.753E-01 0.445E+00
RMM: 8 -0.381285080764E+03 -0.56584E-01 -0.86733E-02 5175 0.727E-01 0.725E+00
RMM: 9 -0.381176483689E+03 0.10860E+00 -0.74390E-02 5219 0.728E-01 0.413E+00
RMM: 10 -0.381184175433E+03 -0.76917E-02 -0.35444E-02 5185 0.529E-01 0.300E+00
RMM: 11 -0.381187737216E+03 -0.35618E-02 -0.18051E-02 5197 0.341E-01 0.283E+00
RMM: 12 -0.381177700275E+03 0.10037E-01 -0.11071E-02 5152 0.280E-01 0.682E-01
RMM: 13 -0.381184347791E+03 -0.66475E-02 -0.32034E-03 5211 0.159E-01 0.490E-01
RMM: 14 -0.381186162319E+03 -0.18145E-02 -0.15889E-03 5147 0.108E-01 0.535E-01
RMM: 15 -0.381186911543E+03 -0.74922E-03 -0.80173E-04 5150 0.700E-02 0.317E-01
RMM: 16 -0.381188796984E+03 -0.18854E-02 -0.46716E-04 5054 0.495E-02 0.281E-01
RMM: 17 -0.381190119036E+03 -0.13221E-02 -0.27441E-04 4916 0.450E-02 0.293E-01
RMM: 18 -0.381191004640E+03 -0.88560E-03 -0.11132E-04 4866 0.245E-02 0.122E-01
RMM: 19 -0.381192768523E+03 -0.17639E-02 -0.70781E-05 4680 0.182E-02 0.150E-01
RMM: 20 -0.381194299160E+03 -0.15306E-02 -0.59113E-05 4635 0.185E-02 0.933E-02
RMM: 21 -0.381196720480E+03 -0.24213E-02 -0.79501E-05 4722 0.147E-02 0.683E-02
RMM: 22 -0.381198227022E+03 -0.15065E-02 -0.42264E-05 4211 0.125E-02 0.579E-02
RMM: 23 -0.381199187995E+03 -0.96097E-03 -0.19581E-05 3693 0.848E-03 0.319E-02
RMM: 24 -0.381200916492E+03 -0.17285E-02 -0.34172E-05 4123 0.964E-03 0.266E-02
RMM: 25 -0.381203303248E+03 -0.23868E-02 -0.67409E-05 4596 0.120E-02 0.217E-02
RMM: 26 -0.381204997413E+03 -0.16942E-02 -0.58025E-05 4391 0.111E-02 0.162E-02
RMM: 27 -0.381205741657E+03 -0.74424E-03 -0.19619E-05 3767 0.735E-03 0.184E-02
RMM: 28 -0.381206253338E+03 -0.51168E-03 -0.11826E-05 3599 0.575E-03 0.192E-02
RMM: 29 -0.381206698412E+03 -0.44507E-03 -0.97719E-06 3571 0.545E-03 0.739E-03
RMM: 30 -0.381206998315E+03 -0.29990E-03 -0.68167E-06 3424 0.457E-03 0.672E-03
RMM: 31 -0.381207103831E+03 -0.10552E-03 -0.26496E-06 3187 0.363E-03 0.578E-03
RMM: 32 -0.381207199349E+03 -0.95519E-04 -0.20814E-06 3039 0.256E-03 0.414E-03
RMM: 33 -0.381207273964E+03 -0.74615E-04 -0.15086E-06 3035 0.244E-03 0.400E-03
RMM: 34 -0.381207313009E+03 -0.39044E-04 -0.11246E-06 2894 0.200E-03 0.320E-03
RMM: 35 -0.381207327223E+03 -0.14214E-04 -0.58604E-07 2729 0.173E-03 0.292E-03
RMM: 36 -0.381207333845E+03 -0.66219E-05 -0.28375E-07 2277 0.126E-03
21 F= -.38698570E+03 E0= -.38697110E+03 d E =-.125716E+01 mag= 31.7913
curvature: -2.54 expect dE=-0.730E+01 dE for cont linesearch -0.253E+00
ZBRENT: increasing intervall
opt : 1.3343 next Energy= -387.157573 (dE=-0.143E+01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.371413089906E+03 0.97942E+01 -0.28503E+03 5120 0.106E+02 0.198E+01
RMM: 2 -0.382067476241E+03 -0.10654E+02 -0.80106E+01 5120 0.190E+01 0.226E+01
RMM: 3 -0.384503705754E+03 -0.24362E+01 -0.79816E+00 5124 0.877E+00 0.271E+01
RMM: 4 -0.381642241272E+03 0.28615E+01 -0.21434E+00 5156 0.445E+00 0.123E+01
RMM: 5 -0.381603042187E+03 0.39199E-01 -0.91232E-01 5329 0.247E+00 0.150E+01
RMM: 6 -0.381410922285E+03 0.19212E+00 -0.60373E-01 5126 0.191E+00 0.109E+01
RMM: 7 -0.381146314897E+03 0.26461E+00 -0.50014E-01 5138 0.189E+00 0.837E+00
RMM: 8 -0.381248131517E+03 -0.10182E+00 -0.32145E-01 5187 0.141E+00 0.739E+00
RMM: 9 -0.381144203725E+03 0.10393E+00 -0.16431E-01 5174 0.101E+00 0.264E+00
RMM: 10 -0.381244735455E+03 -0.10053E+00 -0.76736E-02 5252 0.624E-01 0.469E+00
RMM: 11 -0.381223111618E+03 0.21624E-01 -0.48777E-02 5160 0.548E-01 0.290E+00
RMM: 12 -0.381245561669E+03 -0.22450E-01 -0.19523E-02 5195 0.381E-01 0.173E+00
RMM: 13 -0.381255553835E+03 -0.99922E-02 -0.10840E-02 5151 0.262E-01 0.190E+00
RMM: 14 -0.381255254425E+03 0.29941E-03 -0.82379E-03 5145 0.231E-01 0.993E-01
RMM: 15 -0.381260593875E+03 -0.53395E-02 -0.33391E-03 5202 0.156E-01 0.747E-01
RMM: 16 -0.381263602906E+03 -0.30090E-02 -0.18414E-03 5142 0.107E-01 0.547E-01
RMM: 17 -0.381268682664E+03 -0.50798E-02 -0.15286E-03 5137 0.977E-02 0.402E-01
RMM: 18 -0.381274058192E+03 -0.53755E-02 -0.10675E-03 5159 0.758E-02 0.258E-01
RMM: 19 -0.381278980563E+03 -0.49224E-02 -0.40566E-04 5104 0.416E-02 0.222E-01
RMM: 20 -0.381282003862E+03 -0.30233E-02 -0.17616E-04 4934 0.280E-02 0.186E-01
RMM: 21 -0.381283652353E+03 -0.16485E-02 -0.67617E-05 4703 0.170E-02 0.163E-01
RMM: 22 -0.381286410763E+03 -0.27584E-02 -0.90635E-05 4829 0.183E-02 0.165E-01
RMM: 23 -0.381291265937E+03 -0.48552E-02 -0.30137E-04 5034 0.343E-02 0.137E-01
RMM: 24 -0.381294629495E+03 -0.33636E-02 -0.24439E-04 4958 0.300E-02 0.667E-02
RMM: 25 -0.381297621359E+03 -0.29919E-02 -0.87091E-05 4740 0.186E-02 0.698E-02
RMM: 26 -0.381300561170E+03 -0.29398E-02 -0.61267E-05 4515 0.140E-02 0.469E-02
RMM: 27 -0.381303325579E+03 -0.27644E-02 -0.71148E-05 4648 0.138E-02 0.351E-02
RMM: 28 -0.381305657591E+03 -0.23320E-02 -0.83531E-05 4583 0.155E-02 0.282E-02
RMM: 29 -0.381306879824E+03 -0.12222E-02 -0.50629E-05 4216 0.110E-02 0.202E-02
RMM: 30 -0.381307445774E+03 -0.56595E-03 -0.25652E-05 3913 0.823E-03 0.158E-02
RMM: 31 -0.381307646085E+03 -0.20031E-03 -0.87128E-06 3471 0.582E-03 0.120E-02
RMM: 32 -0.381307720609E+03 -0.74525E-04 -0.46948E-06 3374 0.431E-03 0.799E-03
RMM: 33 -0.381307790910E+03 -0.70300E-04 -0.27276E-06 3216 0.353E-03 0.639E-03
RMM: 34 -0.381307860990E+03 -0.70080E-04 -0.19592E-06 3132 0.276E-03 0.485E-03
RMM: 35 -0.381307929996E+03 -0.69006E-04 -0.99637E-07 2918 0.216E-03 0.337E-03
RMM: 36 -0.381308013399E+03 -0.83403E-04 -0.98104E-07 2886 0.176E-03 0.299E-03
RMM: 37 -0.381308054611E+03 -0.41211E-04 -0.48490E-07 2563 0.151E-03 0.276E-03
RMM: 38 -0.381308076352E+03 -0.21741E-04 -0.29496E-07 2359 0.128E-03 0.269E-03
RMM: 39 -0.381308096923E+03 -0.20572E-04 -0.26064E-07 2326 0.120E-03 0.251E-03
RMM: 40 -0.381308113114E+03 -0.16190E-04 -0.23599E-07 2347 0.118E-03 0.242E-03
RMM: 41 -0.381308119387E+03 -0.62729E-05 -0.12075E-07 2095 0.108E-03
22 F= -.38706663E+03 E0= -.38705156E+03 d E =-.133808E+01 mag= 31.6023
curvature: -1.72 expect dE=-0.219E+02 dE for cont linesearch -0.130E+00
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.9617 next Energy= -387.307249 (dE=-0.158E+01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.379918602014E+03 0.13895E+01 -0.62067E+02 5120 0.484E+01 0.938E+00
RMM: 2 -0.381960935024E+03 -0.20423E+01 -0.13138E+01 5121 0.807E+00 0.123E+01
RMM: 3 -0.382371951621E+03 -0.41102E+00 -0.19632E+00 5120 0.457E+00 0.155E+01
RMM: 4 -0.381520150172E+03 0.85180E+00 -0.56220E-01 5145 0.222E+00 0.548E+00
RMM: 5 -0.381606078211E+03 -0.85928E-01 -0.20086E-01 5353 0.122E+00 0.529E+00
RMM: 6 -0.381508161113E+03 0.97917E-01 -0.92967E-02 5120 0.749E-01 0.279E+00
RMM: 7 -0.381601471196E+03 -0.93310E-01 -0.90829E-02 5224 0.763E-01 0.723E+00
RMM: 8 -0.381508982910E+03 0.92488E-01 -0.87271E-02 5139 0.766E-01 0.384E+00
RMM: 9 -0.381508352767E+03 0.63014E-03 -0.52127E-02 5233 0.629E-01 0.199E+00
RMM: 10 -0.381508526457E+03 -0.17369E-03 -0.16781E-02 5127 0.338E-01 0.153E+00
RMM: 11 -0.381514510106E+03 -0.59836E-02 -0.84345E-03 5207 0.242E-01 0.231E+00
RMM: 12 -0.381505162388E+03 0.93477E-02 -0.61947E-03 5153 0.227E-01 0.556E-01
RMM: 13 -0.381513273094E+03 -0.81107E-02 -0.19971E-03 5213 0.121E-01 0.297E-01
RMM: 14 -0.381515838909E+03 -0.25658E-02 -0.61141E-04 5135 0.614E-02 0.362E-01
RMM: 15 -0.381516334102E+03 -0.49519E-03 -0.29901E-04 4928 0.450E-02 0.226E-01
RMM: 16 -0.381518395886E+03 -0.20618E-02 -0.15709E-04 4894 0.284E-02 0.103E-01
RMM: 17 -0.381520681521E+03 -0.22856E-02 -0.88543E-05 4835 0.225E-02 0.103E-01
RMM: 18 -0.381522527382E+03 -0.18459E-02 -0.68281E-05 4545 0.197E-02 0.914E-02
RMM: 19 -0.381524602022E+03 -0.20746E-02 -0.37824E-05 4146 0.137E-02 0.721E-02
RMM: 20 -0.381526034376E+03 -0.14324E-02 -0.19380E-05 3825 0.924E-03 0.437E-02
RMM: 21 -0.381527668084E+03 -0.16337E-02 -0.18398E-05 3762 0.812E-03 0.319E-02
RMM: 22 -0.381529356027E+03 -0.16879E-02 -0.19291E-05 3849 0.759E-03 0.429E-02
RMM: 23 -0.381530582030E+03 -0.12260E-02 -0.15184E-05 3686 0.695E-03 0.346E-02
RMM: 24 -0.381531650925E+03 -0.10689E-02 -0.15010E-05 3702 0.631E-03 0.169E-02
RMM: 25 -0.381532459165E+03 -0.80824E-03 -0.11069E-05 3553 0.585E-03 0.175E-02
RMM: 26 -0.381533273471E+03 -0.81431E-03 -0.13304E-05 3664 0.600E-03 0.157E-02
RMM: 27 -0.381533675535E+03 -0.40206E-03 -0.56882E-06 3355 0.484E-03 0.845E-03
RMM: 28 -0.381534045717E+03 -0.37018E-03 -0.54228E-06 3377 0.404E-03 0.581E-03
RMM: 29 -0.381534197020E+03 -0.15130E-03 -0.23160E-06 3053 0.331E-03 0.617E-03
RMM: 30 -0.381534319916E+03 -0.12290E-03 -0.16963E-06 2974 0.241E-03 0.404E-03
RMM: 31 -0.381534480954E+03 -0.16104E-03 -0.18605E-06 3166 0.241E-03 0.380E-03
RMM: 32 -0.381534571587E+03 -0.90634E-04 -0.12137E-06 2904 0.211E-03 0.388E-03
RMM: 33 -0.381534646581E+03 -0.74993E-04 -0.11075E-06 2900 0.194E-03 0.284E-03
RMM: 34 -0.381534694669E+03 -0.48089E-04 -0.79284E-07 2798 0.177E-03 0.261E-03
RMM: 35 -0.381534718448E+03 -0.23779E-04 -0.53904E-07 2683 0.154E-03 0.267E-03
RMM: 36 -0.381534728734E+03 -0.10286E-04 -0.27385E-07 2352 0.129E-03 0.249E-03
RMM: 37 -0.381534736168E+03 -0.74344E-05 -0.17276E-07 2149 0.113E-03
23 F= -.38730603E+03 E0= -.38728802E+03 d E =-.157748E+01 mag= 31.7046
curvature: -3.18 expect dE=-0.203E+02 dE for cont linesearch -0.377E-05
trial: gam= 1.76772 g(F)= 0.639E+01 g(S)= 0.000E+00 ort = 0.511E-02 (trialstep = 0.876E-01)
search vector abs. value= 0.754E+02
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.381780304049E+03 -0.24558E+00 -0.12232E+02 5120 0.215E+01 0.362E+00
RMM: 2 -0.382091044936E+03 -0.31074E+00 -0.23694E+00 5120 0.357E+00 0.492E+00
RMM: 3 -0.382307124790E+03 -0.21608E+00 -0.31712E-01 5148 0.183E+00 0.118E+01
RMM: 4 -0.382036401922E+03 0.27072E+00 -0.14733E-01 5132 0.112E+00 0.425E+00
RMM: 5 -0.382065264459E+03 -0.28863E-01 -0.58971E-02 5328 0.723E-01 0.223E+00
RMM: 6 -0.382068058601E+03 -0.27941E-02 -0.20552E-02 5121 0.356E-01 0.242E+00
RMM: 7 -0.382057978485E+03 0.10080E-01 -0.16101E-02 5191 0.331E-01 0.192E+00
RMM: 8 -0.382058720275E+03 -0.74179E-03 -0.12399E-02 5169 0.295E-01 0.144E+00
RMM: 9 -0.382056972555E+03 0.17477E-02 -0.41950E-03 5207 0.161E-01 0.689E-01
RMM: 10 -0.382065338755E+03 -0.83662E-02 -0.38249E-03 5144 0.150E-01 0.222E+00
RMM: 11 -0.382053855462E+03 0.11483E-01 -0.40360E-03 5170 0.178E-01 0.510E-01
RMM: 12 -0.382060976005E+03 -0.71205E-02 -0.15755E-03 5200 0.114E-01 0.460E-01
RMM: 13 -0.382061793380E+03 -0.81738E-03 -0.60198E-04 5061 0.658E-02 0.631E-01
RMM: 14 -0.382061580858E+03 0.21252E-03 -0.43115E-04 4957 0.576E-02 0.191E-01
RMM: 15 -0.382062561969E+03 -0.98111E-03 -0.22549E-04 4889 0.435E-02 0.198E-01
RMM: 16 -0.382063537646E+03 -0.97568E-03 -0.12177E-04 4867 0.286E-02 0.679E-02
RMM: 17 -0.382064199843E+03 -0.66220E-03 -0.42374E-05 4454 0.148E-02 0.744E-02
RMM: 18 -0.382064439139E+03 -0.23930E-03 -0.16976E-05 3745 0.109E-02 0.589E-02
RMM: 19 -0.382064678169E+03 -0.23903E-03 -0.11166E-05 3503 0.838E-03 0.520E-02
RMM: 20 -0.382064923403E+03 -0.24523E-03 -0.11224E-05 3564 0.761E-03 0.514E-02
RMM: 21 -0.382065302215E+03 -0.37881E-03 -0.30398E-05 4140 0.971E-03 0.448E-02
RMM: 22 -0.382065471634E+03 -0.16942E-03 -0.15266E-05 3690 0.775E-03 0.336E-02
RMM: 23 -0.382065571199E+03 -0.99566E-04 -0.88615E-06 3468 0.604E-03 0.139E-02
RMM: 24 -0.382065676217E+03 -0.10502E-03 -0.42761E-06 3296 0.450E-03 0.141E-02
RMM: 25 -0.382065793012E+03 -0.11680E-03 -0.32570E-06 3250 0.346E-03 0.922E-03
RMM: 26 -0.382065905991E+03 -0.11298E-03 -0.26221E-06 3200 0.314E-03 0.806E-03
RMM: 27 -0.382066014371E+03 -0.10838E-03 -0.20467E-06 3148 0.262E-03 0.655E-03
RMM: 28 -0.382066117022E+03 -0.10265E-03 -0.16379E-06 3112 0.239E-03 0.519E-03
RMM: 29 -0.382066202228E+03 -0.85206E-04 -0.11717E-06 2998 0.206E-03 0.400E-03
RMM: 30 -0.382066292549E+03 -0.90320E-04 -0.15878E-06 3196 0.217E-03 0.315E-03
RMM: 31 -0.382066336643E+03 -0.44095E-04 -0.98798E-07 2886 0.188E-03 0.302E-03
RMM: 32 -0.382066357885E+03 -0.21242E-04 -0.76989E-07 2920 0.178E-03 0.246E-03
RMM: 33 -0.382066362244E+03 -0.43596E-05 -0.34553E-07 2551 0.144E-03
24 F= -.38783484E+03 E0= -.38781611E+03 d E =-.528811E+00 mag= 31.5947
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.528811 1 .order -0.528677 -0.560376 -0.496979
step: 0.3503(harm= 0.7741) dis= 0.12898 next Energy= -389.782633 (dE=-0.248E+01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.380373619492E+03 0.16927E+01 -0.10935E+03 5120 0.648E+01 0.111E+01
RMM: 2 -0.383802117247E+03 -0.34285E+01 -0.25541E+01 5120 0.111E+01 0.147E+01
RMM: 3 -0.384580115665E+03 -0.77800E+00 -0.30156E+00 5121 0.574E+00 0.222E+01
RMM: 4 -0.383253162721E+03 0.13270E+01 -0.79640E-01 5146 0.275E+00 0.683E+00
RMM: 5 -0.383346413179E+03 -0.93250E-01 -0.24787E-01 5370 0.134E+00 0.721E+00
RMM: 6 -0.383217185880E+03 0.12923E+00 -0.14287E-01 5120 0.964E-01 0.460E+00
RMM: 7 -0.383233328982E+03 -0.16143E-01 -0.12768E-01 5169 0.929E-01 0.423E+00
RMM: 8 -0.383195991703E+03 0.37337E-01 -0.57004E-02 5181 0.563E-01 0.168E+00
RMM: 9 -0.383239509858E+03 -0.43518E-01 -0.50260E-02 5198 0.529E-01 0.301E+00
RMM: 10 -0.383222373633E+03 0.17136E-01 -0.26046E-02 5146 0.433E-01 0.181E+00
RMM: 11 -0.383227319071E+03 -0.49454E-02 -0.11721E-02 5219 0.291E-01 0.147E+00
RMM: 12 -0.383234605423E+03 -0.72864E-02 -0.43686E-03 5143 0.179E-01 0.589E-01
RMM: 13 -0.383242588685E+03 -0.79833E-02 -0.15154E-03 5149 0.988E-02 0.624E-01
RMM: 14 -0.383247263527E+03 -0.46748E-02 -0.10212E-03 5121 0.809E-02 0.459E-01
RMM: 15 -0.383253220476E+03 -0.59569E-02 -0.93050E-04 5124 0.776E-02 0.379E-01
RMM: 16 -0.383261757399E+03 -0.85369E-02 -0.88027E-04 5122 0.648E-02 0.271E-01
RMM: 17 -0.383265498211E+03 -0.37408E-02 -0.42780E-04 5098 0.436E-02 0.189E-01
RMM: 18 -0.383267153514E+03 -0.16553E-02 -0.22306E-04 4947 0.307E-02 0.134E-01
RMM: 19 -0.383268567588E+03 -0.14141E-02 -0.24464E-04 4930 0.301E-02 0.115E-01
RMM: 20 -0.383268413759E+03 0.15383E-03 -0.18428E-04 4864 0.263E-02 0.140E-01
RMM: 21 -0.383267948735E+03 0.46502E-03 -0.92835E-05 4811 0.193E-02 0.834E-02
RMM: 22 -0.383268261678E+03 -0.31294E-03 -0.26154E-05 4027 0.108E-02 0.397E-02
RMM: 23 -0.383269166110E+03 -0.90443E-03 -0.17036E-05 3711 0.828E-03 0.419E-02
RMM: 24 -0.383269807591E+03 -0.64148E-03 -0.17109E-05 3729 0.788E-03 0.397E-02
RMM: 25 -0.383270249861E+03 -0.44227E-03 -0.15390E-05 3669 0.705E-03 0.276E-02
RMM: 26 -0.383270953870E+03 -0.70401E-03 -0.21301E-05 3898 0.821E-03 0.194E-02
RMM: 27 -0.383271705203E+03 -0.75133E-03 -0.21171E-05 3925 0.795E-03 0.154E-02
RMM: 28 -0.383272414314E+03 -0.70911E-03 -0.25087E-05 4010 0.790E-03 0.870E-03
RMM: 29 -0.383272671045E+03 -0.25673E-03 -0.99141E-06 3471 0.579E-03 0.757E-03
RMM: 30 -0.383272724194E+03 -0.53149E-04 -0.32218E-06 3260 0.418E-03 0.668E-03
RMM: 31 -0.383272767819E+03 -0.43626E-04 -0.18382E-06 3130 0.281E-03 0.438E-03
RMM: 32 -0.383272792530E+03 -0.24711E-04 -0.85965E-07 2865 0.215E-03 0.333E-03
RMM: 33 -0.383272806373E+03 -0.13843E-04 -0.45209E-07 2552 0.147E-03 0.336E-03
RMM: 34 -0.383272814883E+03 -0.85095E-05 -0.22361E-07 2355 0.128E-03
25 F= -.38903125E+03 E0= -.38901480E+03 d E =-.172522E+01 mag= 31.2298
curvature: -2.82 expect dE=-0.124E+02 dE for cont linesearch -0.428E+00
ZBRENT: increasing intervall
opt : 0.8758 next Energy= -389.602119 (dE=-0.230E+01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.367043349354E+03 0.16229E+02 -0.42707E+03 5120 0.131E+02 0.238E+01
RMM: 2 -0.389341287479E+03 -0.22298E+02 -0.15400E+02 5131 0.254E+01 0.391E+01
RMM: 3 -0.390323851175E+03 -0.98256E+00 -0.21242E+01 5120 0.157E+01 0.437E+01
RMM: 4 -0.382696437172E+03 0.76274E+01 -0.38327E+00 5134 0.603E+00 0.183E+01
RMM: 5 -0.382852870449E+03 -0.15643E+00 -0.13654E+00 5402 0.301E+00 0.146E+01
RMM: 6 -0.383232356731E+03 -0.37949E+00 -0.59427E-01 5123 0.194E+00 0.136E+01
RMM: 7 -0.383667543613E+03 -0.43519E+00 -0.77879E-01 5146 0.206E+00 0.123E+01
RMM: 8 -0.383176298759E+03 0.49124E+00 -0.78385E-01 5164 0.214E+00 0.725E+00
RMM: 9 -0.383350717882E+03 -0.17442E+00 -0.45657E-01 5210 0.160E+00 0.115E+01
RMM: 10 -0.383254372992E+03 0.96345E-01 -0.25917E-01 5155 0.124E+00 0.982E+00
RMM: 11 -0.383281870774E+03 -0.27498E-01 -0.12113E-01 5213 0.905E-01 0.647E+00
RMM: 12 -0.383391922847E+03 -0.11005E+00 -0.90815E-02 5197 0.755E-01 0.714E+00
RMM: 13 -0.383439565206E+03 -0.47642E-01 -0.11203E-01 5122 0.824E-01 0.365E+00
RMM: 14 -0.383476089363E+03 -0.36524E-01 -0.53956E-02 5175 0.601E-01 0.328E+00
RMM: 15 -0.383529497599E+03 -0.53408E-01 -0.29127E-02 5164 0.431E-01 0.309E+00
RMM: 16 -0.383541146410E+03 -0.11649E-01 -0.17159E-02 5192 0.354E-01 0.192E+00
RMM: 17 -0.383590037103E+03 -0.48891E-01 -0.81965E-03 5135 0.218E-01 0.134E+00
RMM: 18 -0.383635926877E+03 -0.45890E-01 -0.53734E-03 5138 0.166E-01 0.133E+00
RMM: 19 -0.383709065143E+03 -0.73138E-01 -0.64580E-03 5120 0.170E-01 0.120E+00
RMM: 20 -0.383789541088E+03 -0.80476E-01 -0.66715E-03 5121 0.146E-01 0.899E-01
RMM: 21 -0.383880079265E+03 -0.90538E-01 -0.66323E-03 5120 0.139E-01 0.552E-01
RMM: 22 -0.383943898660E+03 -0.63819E-01 -0.36610E-03 5137 0.105E-01 0.344E-01
RMM: 23 -0.383968825579E+03 -0.24927E-01 -0.10311E-03 5291 0.603E-02 0.295E-01
RMM: 24 -0.383990478309E+03 -0.21653E-01 -0.48581E-04 5027 0.364E-02 0.259E-01
RMM: 25 -0.384020709363E+03 -0.30231E-01 -0.81522E-04 5124 0.470E-02 0.189E-01
RMM: 26 -0.384054582574E+03 -0.33873E-01 -0.12561E-03 5125 0.518E-02 0.160E-01
RMM: 27 -0.384076723383E+03 -0.22141E-01 -0.94593E-04 5106 0.475E-02 0.149E-01
RMM: 28 -0.384090579550E+03 -0.13856E-01 -0.75161E-04 5132 0.427E-02 0.105E-01
RMM: 29 -0.384095997316E+03 -0.54178E-02 -0.36682E-04 5045 0.323E-02 0.795E-02
RMM: 30 -0.384098167529E+03 -0.21702E-02 -0.15976E-04 4939 0.218E-02 0.765E-02
RMM: 31 -0.384099536785E+03 -0.13693E-02 -0.90687E-05 4802 0.168E-02 0.738E-02
RMM: 32 -0.384100754049E+03 -0.12173E-02 -0.17473E-04 4944 0.227E-02 0.698E-02
RMM: 33 -0.384101290413E+03 -0.53636E-03 -0.24360E-04 5000 0.285E-02 0.677E-02
RMM: 34 -0.384101385582E+03 -0.95169E-04 -0.27859E-04 5012 0.307E-02 0.636E-02
RMM: 35 -0.384101557884E+03 -0.17230E-03 -0.19601E-04 4990 0.271E-02 0.447E-02
RMM: 36 -0.384101711447E+03 -0.15356E-03 -0.14142E-04 4951 0.224E-02 0.260E-02
RMM: 37 -0.384101827549E+03 -0.11610E-03 -0.18938E-05 3750 0.116E-02 0.181E-02
RMM: 38 -0.384101922671E+03 -0.95122E-04 -0.54804E-06 3390 0.652E-03 0.122E-02
RMM: 39 -0.384102023230E+03 -0.10056E-03 -0.29187E-06 3255 0.375E-03 0.908E-03
RMM: 40 -0.384102098127E+03 -0.74897E-04 -0.11922E-06 3074 0.239E-03 0.589E-03
RMM: 41 -0.384102111928E+03 -0.13801E-04 -0.59995E-07 2859 0.187E-03 0.405E-03
RMM: 42 -0.384102146996E+03 -0.35068E-04 -0.48859E-07 2808 0.158E-03 0.310E-03
RMM: 43 -0.384102171875E+03 -0.24879E-04 -0.20594E-07 2328 0.121E-03 0.273E-03
RMM: 44 -0.384102186550E+03 -0.14674E-04 -0.17776E-07 2269 0.113E-03 0.234E-03
RMM: 45 -0.384102194845E+03 -0.82954E-05 -0.82268E-08 1937 0.103E-03
26 F= -.38984533E+03 E0= -.38983370E+03 d E =-.253930E+01 mag= 27.8757
curvature: -3.77 expect dE=-0.647E+02 dE for cont linesearch -0.347E-01
trial: gam= 2.67575 g(F)= 0.172E+02 g(S)= 0.000E+00 ort =-0.834E+00 (trialstep = 0.335E-01)
search vector abs. value= 0.552E+03
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.384270309866E+03 -0.16812E+00 -0.13139E+02 5120 0.223E+01 0.398E+00
RMM: 2 -0.384683308204E+03 -0.41300E+00 -0.26748E+00 5120 0.379E+00 0.659E+00
RMM: 3 -0.384647098053E+03 0.36210E-01 -0.35246E-01 5135 0.195E+00 0.563E+00
RMM: 4 -0.384579232999E+03 0.67865E-01 -0.73464E-02 5162 0.828E-01 0.277E+00
RMM: 5 -0.384580414305E+03 -0.11813E-02 -0.28073E-02 5378 0.465E-01 0.217E+00
RMM: 6 -0.384583673827E+03 -0.32595E-02 -0.35211E-02 5120 0.458E-01 0.238E+00
RMM: 7 -0.384574061543E+03 0.96123E-02 -0.26557E-02 5205 0.404E-01 0.177E+00
RMM: 8 -0.384576221604E+03 -0.21601E-02 -0.16800E-02 5144 0.335E-01 0.171E+00
RMM: 9 -0.384570425417E+03 0.57962E-02 -0.77626E-03 5194 0.237E-01 0.855E-01
RMM: 10 -0.384570952708E+03 -0.52729E-03 -0.25304E-03 5132 0.135E-01 0.587E-01
RMM: 11 -0.384571510343E+03 -0.55763E-03 -0.92519E-04 5128 0.812E-02 0.328E-01
RMM: 12 -0.384572917170E+03 -0.14068E-02 -0.55344E-04 5047 0.603E-02 0.361E-01
RMM: 13 -0.384573641624E+03 -0.72445E-03 -0.32218E-04 4993 0.447E-02 0.243E-01
RMM: 14 -0.384574430493E+03 -0.78887E-03 -0.18117E-04 4860 0.341E-02 0.157E-01
RMM: 15 -0.384575594995E+03 -0.11645E-02 -0.14560E-04 4950 0.233E-02 0.140E-01
RMM: 16 -0.384576683864E+03 -0.10889E-02 -0.10210E-04 4886 0.190E-02 0.103E-01
RMM: 17 -0.384577412441E+03 -0.72858E-03 -0.76113E-05 4805 0.168E-02 0.100E-01
RMM: 18 -0.384577953021E+03 -0.54058E-03 -0.70517E-05 4722 0.181E-02 0.102E-01
RMM: 19 -0.384578423028E+03 -0.47001E-03 -0.77860E-05 4807 0.176E-02 0.525E-02
RMM: 20 -0.384578822432E+03 -0.39940E-03 -0.65541E-05 4732 0.146E-02 0.321E-02
RMM: 21 -0.384578989411E+03 -0.16698E-03 -0.32555E-05 4201 0.111E-02 0.212E-02
RMM: 22 -0.384579059019E+03 -0.69608E-04 -0.19917E-05 3719 0.879E-03 0.169E-02
RMM: 23 -0.384579072115E+03 -0.13096E-04 -0.17157E-05 3685 0.811E-03 0.122E-02
RMM: 24 -0.384579070608E+03 0.15075E-05 -0.68177E-06 3406 0.610E-03
27 F= -.39032023E+03 E0= -.39031322E+03 d E =-.474899E+00 mag= 28.0031
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.474899 1 .order -0.466946 -0.500476 -0.433416
step: 0.1338(harm= 0.2497) dis= 0.12847 next Energy= -391.712884 (dE=-0.187E+01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.381946970806E+03 0.26321E+01 -0.11785E+03 5120 0.675E+01 0.121E+01
RMM: 2 -0.385654576053E+03 -0.37076E+01 -0.28579E+01 5122 0.118E+01 0.200E+01
RMM: 3 -0.385811105533E+03 -0.15653E+00 -0.27109E+00 5130 0.546E+00 0.153E+01
RMM: 4 -0.385346760017E+03 0.46435E+00 -0.73410E-01 5146 0.255E+00 0.111E+01
RMM: 5 -0.385166488660E+03 0.18027E+00 -0.38347E-01 5382 0.169E+00 0.892E+00
RMM: 6 -0.385053593720E+03 0.11289E+00 -0.33165E-01 5123 0.132E+00 0.533E+00
RMM: 7 -0.385203953394E+03 -0.15036E+00 -0.30609E-01 5276 0.116E+00 0.877E+00
RMM: 8 -0.385158718331E+03 0.45235E-01 -0.21691E-01 5135 0.116E+00 0.864E+00
RMM: 9 -0.385015516826E+03 0.14320E+00 -0.13603E-01 5179 0.967E-01 0.428E+00
RMM: 10 -0.385018251024E+03 -0.27342E-02 -0.41649E-02 5233 0.546E-01 0.236E+00
RMM: 11 -0.385023208596E+03 -0.49576E-02 -0.13695E-02 5145 0.312E-01 0.189E+00
RMM: 12 -0.385022977419E+03 0.23118E-03 -0.60330E-03 5201 0.196E-01 0.130E+00
RMM: 13 -0.385026237014E+03 -0.32596E-02 -0.27706E-03 5155 0.136E-01 0.128E+00
RMM: 14 -0.385026699197E+03 -0.46218E-03 -0.32157E-03 5202 0.137E-01 0.697E-01
RMM: 15 -0.385028695923E+03 -0.19967E-02 -0.21395E-03 5159 0.115E-01 0.473E-01
RMM: 16 -0.385031324218E+03 -0.26283E-02 -0.96392E-04 5142 0.771E-02 0.376E-01
RMM: 17 -0.385032626169E+03 -0.13020E-02 -0.30973E-04 4913 0.446E-02 0.307E-01
RMM: 18 -0.385034303070E+03 -0.16769E-02 -0.12408E-04 4885 0.251E-02 0.183E-01
RMM: 19 -0.385037568320E+03 -0.32652E-02 -0.19473E-04 4890 0.306E-02 0.151E-01
RMM: 20 -0.385038831567E+03 -0.12632E-02 -0.10967E-04 4807 0.256E-02 0.104E-01
RMM: 21 -0.385041497333E+03 -0.26658E-02 -0.13260E-04 4871 0.215E-02 0.387E-02
RMM: 22 -0.385041940121E+03 -0.44279E-03 -0.18090E-05 3769 0.117E-02 0.243E-02
RMM: 23 -0.385042235256E+03 -0.29513E-03 -0.78415E-06 3402 0.576E-03 0.142E-02
RMM: 24 -0.385042520120E+03 -0.28486E-03 -0.49243E-06 3364 0.430E-03 0.106E-02
RMM: 25 -0.385042786836E+03 -0.26672E-03 -0.48964E-06 3367 0.373E-03 0.687E-03
RMM: 26 -0.385042934506E+03 -0.14767E-03 -0.26957E-06 3179 0.323E-03 0.888E-03
RMM: 27 -0.385043056513E+03 -0.12201E-03 -0.25527E-06 3154 0.293E-03 0.452E-03
RMM: 28 -0.385043182948E+03 -0.12643E-03 -0.31179E-06 3221 0.293E-03 0.537E-03
RMM: 29 -0.385043230338E+03 -0.47390E-04 -0.14103E-06 2940 0.247E-03 0.573E-03
RMM: 30 -0.385043283518E+03 -0.53180E-04 -0.15386E-06 3055 0.226E-03 0.324E-03
RMM: 31 -0.385043322058E+03 -0.38540E-04 -0.11340E-06 2875 0.196E-03 0.276E-03
RMM: 32 -0.385043346818E+03 -0.24761E-04 -0.86756E-07 2956 0.185E-03 0.241E-03
RMM: 33 -0.385043353641E+03 -0.68222E-05 -0.33312E-07 2498 0.147E-03
28 F= -.39078111E+03 E0= -.39077869E+03 d E =-.935781E+00 mag= 28.0000
curvature: -3.29 expect dE=-0.578E+02 dE for cont linesearch -0.352E+00
ZBRENT: interpolating
opt : 0.0965 next Energy= -390.924864 (dE=-0.108E+01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.384756335427E+03 0.28701E+00 -0.16411E+02 5120 0.250E+01 0.444E+00
RMM: 2 -0.385198128377E+03 -0.44179E+00 -0.33666E+00 5120 0.423E+00 0.662E+00
RMM: 3 -0.385197994435E+03 0.13394E-03 -0.33268E-01 5130 0.196E+00 0.719E+00
RMM: 4 -0.385133111291E+03 0.64883E-01 -0.82316E-02 5272 0.862E-01 0.421E+00
RMM: 5 -0.385161061491E+03 -0.27950E-01 -0.66093E-02 5352 0.689E-01 0.425E+00
RMM: 6 -0.385125375870E+03 0.35686E-01 -0.70314E-02 5120 0.642E-01 0.240E+00
RMM: 7 -0.385153959450E+03 -0.28584E-01 -0.72227E-02 5251 0.679E-01 0.401E+00
RMM: 8 -0.385124580830E+03 0.29379E-01 -0.42015E-02 5149 0.536E-01 0.274E+00
RMM: 9 -0.385119423674E+03 0.51572E-02 -0.17849E-02 5190 0.363E-01 0.170E+00
RMM: 10 -0.385117554933E+03 0.18687E-02 -0.71189E-03 5173 0.220E-01 0.125E+00
RMM: 11 -0.385116046263E+03 0.15087E-02 -0.30582E-03 5207 0.142E-01 0.558E-01
RMM: 12 -0.385117139971E+03 -0.10937E-02 -0.86957E-04 5137 0.722E-02 0.370E-01
RMM: 13 -0.385117768555E+03 -0.62858E-03 -0.60928E-04 5067 0.620E-02 0.303E-01
RMM: 14 -0.385118210590E+03 -0.44203E-03 -0.25349E-04 5025 0.379E-02 0.174E-01
RMM: 15 -0.385118771137E+03 -0.56055E-03 -0.95732E-05 4836 0.225E-02 0.122E-01
RMM: 16 -0.385119050960E+03 -0.27982E-03 -0.46994E-05 4154 0.172E-02 0.928E-02
RMM: 17 -0.385119609152E+03 -0.55819E-03 -0.27667E-05 4073 0.124E-02 0.474E-02
RMM: 18 -0.385120324141E+03 -0.71499E-03 -0.24623E-05 3990 0.903E-03 0.390E-02
RMM: 19 -0.385120729422E+03 -0.40528E-03 -0.11623E-05 3487 0.779E-03 0.161E-02
RMM: 20 -0.385120920180E+03 -0.19076E-03 -0.58907E-06 3339 0.573E-03 0.171E-02
RMM: 21 -0.385120951821E+03 -0.31642E-04 -0.26930E-06 3172 0.473E-03 0.132E-02
RMM: 22 -0.385120994336E+03 -0.42514E-04 -0.12744E-06 2994 0.279E-03 0.621E-03
RMM: 23 -0.385121053817E+03 -0.59481E-04 -0.87968E-07 2972 0.203E-03 0.405E-03
RMM: 24 -0.385121092280E+03 -0.38463E-04 -0.47319E-07 2560 0.147E-03 0.319E-03
RMM: 25 -0.385121135871E+03 -0.43591E-04 -0.50923E-07 2696 0.140E-03 0.268E-03
RMM: 26 -0.385121184463E+03 -0.48593E-04 -0.72288E-07 2801 0.150E-03 0.263E-03
RMM: 27 -0.385121208307E+03 -0.23843E-04 -0.34568E-07 2578 0.138E-03 0.229E-03
RMM: 28 -0.385121226112E+03 -0.17805E-04 -0.31132E-07 2475 0.125E-03 0.204E-03
RMM: 29 -0.385121235657E+03 -0.95453E-05 -0.22038E-07 2374 0.119E-03
29 F= -.39085996E+03 E0= -.39085637E+03 d E =-.101463E+01 mag= 28.0000
curvature: -1.34 expect dE=-0.221E+02 dE for cont linesearch -0.192E-01
trial: gam= 0.02953 g(F)= 0.164E+02 g(S)= 0.000E+00 ort = 0.281E+01 (trialstep = 0.461E-01)
search vector abs. value= 0.171E+02
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.385824339174E+03 -0.70311E+00 -0.74962E+00 5376 0.529E+00 0.119E+00
RMM: 2 -0.385840294783E+03 -0.15956E-01 -0.17089E-01 5120 0.954E-01 0.143E+00
RMM: 3 -0.385841470519E+03 -0.11757E-02 -0.11182E-02 5133 0.394E-01 0.134E+00
RMM: 4 -0.385841369708E+03 0.10081E-03 -0.35992E-03 5266 0.177E-01 0.134E+00
RMM: 5 -0.385845121985E+03 -0.37523E-02 -0.74061E-03 5224 0.212E-01 0.171E+00
RMM: 6 -0.385837534559E+03 0.75874E-02 -0.11114E-02 5143 0.262E-01 0.747E-01
RMM: 7 -0.385838537950E+03 -0.10034E-02 -0.40241E-03 5167 0.162E-01 0.665E-01
RMM: 8 -0.385837810886E+03 0.72706E-03 -0.13921E-03 5125 0.992E-02 0.474E-01
RMM: 9 -0.385837536062E+03 0.27482E-03 -0.47988E-04 4969 0.613E-02 0.185E-01
RMM: 10 -0.385837757208E+03 -0.22115E-03 -0.17510E-04 4804 0.346E-02 0.135E-01
RMM: 11 -0.385837838081E+03 -0.80873E-04 -0.59009E-05 4388 0.201E-02 0.720E-02
RMM: 12 -0.385838128380E+03 -0.29030E-03 -0.42137E-05 4521 0.129E-02 0.592E-02
RMM: 13 -0.385838333976E+03 -0.20560E-03 -0.17302E-05 3552 0.106E-02 0.457E-02
RMM: 14 -0.385838365558E+03 -0.31581E-04 -0.10661E-05 3427 0.101E-02 0.376E-02
RMM: 15 -0.385838414481E+03 -0.48923E-04 -0.41741E-06 3185 0.594E-03 0.144E-02
RMM: 16 -0.385838446383E+03 -0.31903E-04 -0.19074E-06 3097 0.390E-03 0.149E-02
RMM: 17 -0.385838493398E+03 -0.47015E-04 -0.16380E-06 3111 0.351E-03 0.923E-03
RMM: 18 -0.385838517538E+03 -0.24141E-04 -0.90030E-07 2914 0.241E-03 0.883E-03
RMM: 19 -0.385838529883E+03 -0.12345E-04 -0.51986E-07 2760 0.211E-03 0.377E-03
RMM: 20 -0.385838550732E+03 -0.20849E-04 -0.33490E-07 2398 0.127E-03 0.339E-03
RMM: 21 -0.385838568753E+03 -0.18020E-04 -0.35548E-07 2634 0.129E-03 0.261E-03
RMM: 22 -0.385838585486E+03 -0.16734E-04 -0.27825E-07 2373 0.119E-03 0.245E-03
RMM: 23 -0.385838603127E+03 -0.17641E-04 -0.52240E-07 2677 0.130E-03 0.245E-03
RMM: 24 -0.385838611537E+03 -0.84095E-05 -0.23778E-07 2479 0.123E-03
30 F= -.39157436E+03 E0= -.39157066E+03 d E =-.714399E+00 mag= 28.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.714399 1 .order -0.714573 -0.760467 -0.668678
step: 0.1842(harm= 0.3816) dis= 0.03890 next Energy= -394.010173 (dE=-0.315E+01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.387317811276E+03 -0.14792E+01 -0.67521E+01 5120 0.159E+01 0.370E+00
RMM: 2 -0.387466541767E+03 -0.14873E+00 -0.15535E+00 5120 0.286E+00 0.429E+00
RMM: 3 -0.387481647251E+03 -0.15105E-01 -0.10404E-01 5127 0.121E+00 0.438E+00
RMM: 4 -0.387477902280E+03 0.37450E-02 -0.38721E-02 5252 0.573E-01 0.427E+00
RMM: 5 -0.387511577035E+03 -0.33675E-01 -0.74345E-02 5234 0.661E-01 0.499E+00
RMM: 6 -0.387449202352E+03 0.62375E-01 -0.10397E-01 5137 0.799E-01 0.246E+00
RMM: 7 -0.387457644835E+03 -0.84425E-02 -0.35413E-02 5182 0.496E-01 0.259E+00
RMM: 8 -0.387442365995E+03 0.15279E-01 -0.14744E-02 5234 0.323E-01 0.135E+00
RMM: 9 -0.387442844890E+03 -0.47889E-03 -0.49641E-03 5153 0.196E-01 0.577E-01
RMM: 10 -0.387444091152E+03 -0.12463E-02 -0.19846E-03 5145 0.115E-01 0.463E-01
RMM: 11 -0.387444084043E+03 0.71095E-05 -0.59253E-04 5132 0.620E-02 0.241E-01
RMM: 12 -0.387445368855E+03 -0.12848E-02 -0.40469E-04 5149 0.390E-02 0.191E-01
RMM: 13 -0.387445999665E+03 -0.63081E-03 -0.24106E-04 5069 0.388E-02 0.193E-01
RMM: 14 -0.387446077536E+03 -0.77872E-04 -0.12125E-04 4769 0.299E-02 0.931E-02
RMM: 15 -0.387446295464E+03 -0.21793E-03 -0.47694E-05 4235 0.180E-02 0.893E-02
RMM: 16 -0.387446404499E+03 -0.10904E-03 -0.27146E-05 3989 0.156E-02 0.447E-02
RMM: 17 -0.387446693181E+03 -0.28868E-03 -0.17151E-05 3563 0.959E-03 0.485E-02
RMM: 18 -0.387446783198E+03 -0.90017E-04 -0.13991E-05 3576 0.110E-02 0.525E-02
RMM: 19 -0.387446880408E+03 -0.97210E-04 -0.81914E-06 3315 0.815E-03 0.226E-02
RMM: 20 -0.387446961053E+03 -0.80646E-04 -0.35901E-06 3220 0.472E-03 0.741E-03
RMM: 21 -0.387447038419E+03 -0.77365E-04 -0.22347E-06 3067 0.303E-03 0.644E-03
RMM: 22 -0.387447102577E+03 -0.64158E-04 -0.14642E-06 3053 0.226E-03 0.517E-03
RMM: 23 -0.387447236743E+03 -0.13417E-03 -0.41211E-06 3350 0.290E-03 0.504E-03
RMM: 24 -0.387447281951E+03 -0.45208E-04 -0.13433E-06 2999 0.239E-03 0.527E-03
RMM: 25 -0.387447301976E+03 -0.20025E-04 -0.79809E-07 2862 0.196E-03 0.315E-03
RMM: 26 -0.387447315401E+03 -0.13425E-04 -0.44679E-07 2720 0.157E-03 0.276E-03
RMM: 27 -0.387447324888E+03 -0.94869E-05 -0.27749E-07 2440 0.123E-03
31 F= -.39317406E+03 E0= -.39317033E+03 d E =-.231410E+01 mag= 28.0000
curvature: -0.13 expect dE=-0.848E+00 dE for cont linesearch -0.567E+00
ZBRENT: increasing intervall
opt : 0.4606 next Energy= -393.948945 (dE=-0.309E+01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.387722751342E+03 -0.27544E+00 -0.27037E+02 5120 0.318E+01 0.774E+00
RMM: 2 -0.388339831685E+03 -0.61708E+00 -0.64841E+00 5120 0.571E+00 0.846E+00
RMM: 3 -0.388451348195E+03 -0.11152E+00 -0.44520E-01 5127 0.254E+00 0.107E+01
RMM: 4 -0.388363789962E+03 0.87558E-01 -0.19117E-01 5244 0.124E+00 0.845E+00
RMM: 5 -0.388624786915E+03 -0.26100E+00 -0.39563E-01 5175 0.150E+00 0.112E+01
RMM: 6 -0.388309606067E+03 0.31518E+00 -0.44986E-01 5182 0.166E+00 0.678E+00
RMM: 7 -0.388268742877E+03 0.40863E-01 -0.15982E-01 5213 0.105E+00 0.427E+00
RMM: 8 -0.388236407825E+03 0.32335E-01 -0.57455E-02 5182 0.636E-01 0.195E+00
RMM: 9 -0.388263162307E+03 -0.26754E-01 -0.19210E-02 5190 0.353E-01 0.325E+00
RMM: 10 -0.388241643083E+03 0.21519E-01 -0.13189E-02 5165 0.304E-01 0.149E+00
RMM: 11 -0.388245604938E+03 -0.39619E-02 -0.53409E-03 5251 0.200E-01 0.111E+00
RMM: 12 -0.388248552219E+03 -0.29473E-02 -0.42232E-03 5148 0.155E-01 0.103E+00
RMM: 13 -0.388247868600E+03 0.68362E-03 -0.25773E-03 5220 0.134E-01 0.363E-01
RMM: 14 -0.388249654455E+03 -0.17859E-02 -0.71664E-04 5179 0.688E-02 0.305E-01
RMM: 15 -0.388250092272E+03 -0.43782E-03 -0.41087E-04 5019 0.509E-02 0.287E-01
RMM: 16 -0.388250474582E+03 -0.38231E-03 -0.20919E-04 4978 0.372E-02 0.166E-01
RMM: 17 -0.388250966286E+03 -0.49170E-03 -0.16740E-04 4836 0.320E-02 0.212E-01
RMM: 18 -0.388251184808E+03 -0.21852E-03 -0.12141E-04 4812 0.281E-02 0.151E-01
RMM: 19 -0.388251566913E+03 -0.38211E-03 -0.58431E-05 4768 0.194E-02 0.409E-02
RMM: 20 -0.388251920896E+03 -0.35398E-03 -0.19548E-05 3763 0.101E-02 0.205E-02
RMM: 21 -0.388252160058E+03 -0.23916E-03 -0.87212E-06 3367 0.742E-03 0.361E-02
RMM: 22 -0.388252347872E+03 -0.18781E-03 -0.70072E-06 3322 0.625E-03 0.150E-02
RMM: 23 -0.388252524406E+03 -0.17653E-03 -0.54174E-06 3304 0.491E-03 0.103E-02
RMM: 24 -0.388252660111E+03 -0.13571E-03 -0.36094E-06 3245 0.375E-03 0.104E-02
RMM: 25 -0.388252821566E+03 -0.16145E-03 -0.45508E-06 3367 0.361E-03 0.954E-03
RMM: 26 -0.388252918706E+03 -0.97140E-04 -0.22812E-06 3033 0.329E-03 0.117E-02
RMM: 27 -0.388253009562E+03 -0.90857E-04 -0.29698E-06 3288 0.304E-03 0.462E-03
RMM: 28 -0.388253053590E+03 -0.44027E-04 -0.15830E-06 3002 0.268E-03 0.413E-03
RMM: 29 -0.388253068848E+03 -0.15258E-04 -0.72963E-07 2819 0.187E-03 0.357E-03
RMM: 30 -0.388253078235E+03 -0.93869E-05 -0.37502E-07 2807 0.156E-03
32 F= -.39396133E+03 E0= -.39395832E+03 d E =-.310137E+01 mag= 28.0004
curvature: -0.18 expect dE=-0.180E+01 dE for cont linesearch -0.944E-01
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.3891 next Energy= -394.069444 (dE=-0.321E+01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.388320546028E+03 -0.67477E-01 -0.18117E+01 5248 0.822E+00 0.206E+00
RMM: 2 -0.388360404984E+03 -0.39859E-01 -0.42983E-01 5121 0.151E+00 0.238E+00
RMM: 3 -0.388373973150E+03 -0.13568E-01 -0.36526E-02 5136 0.700E-01 0.308E+00
RMM: 4 -0.388358350538E+03 0.15623E-01 -0.17684E-02 5163 0.381E-01 0.221E+00
RMM: 5 -0.388382674088E+03 -0.24324E-01 -0.34592E-02 5162 0.480E-01 0.313E+00
RMM: 6 -0.388348293658E+03 0.34380E-01 -0.25406E-02 5210 0.418E-01 0.954E-01
RMM: 7 -0.388361269884E+03 -0.12976E-01 -0.11555E-02 5167 0.273E-01 0.226E+00
RMM: 8 -0.388347137713E+03 0.14132E-01 -0.58340E-03 5202 0.207E-01 0.538E-01
RMM: 9 -0.388351099128E+03 -0.39614E-02 -0.18198E-03 5150 0.123E-01 0.431E-01
RMM: 10 -0.388351286807E+03 -0.18768E-03 -0.51973E-04 5086 0.616E-02 0.221E-01
RMM: 11 -0.388351915890E+03 -0.62908E-03 -0.12508E-04 4886 0.284E-02 0.963E-02
RMM: 12 -0.388352770747E+03 -0.85486E-03 -0.94101E-05 4819 0.221E-02 0.123E-01
RMM: 13 -0.388353264803E+03 -0.49406E-03 -0.73842E-05 4653 0.197E-02 0.101E-01
RMM: 14 -0.388353755233E+03 -0.49043E-03 -0.50389E-05 4438 0.171E-02 0.864E-02
RMM: 15 -0.388353887295E+03 -0.13206E-03 -0.23684E-05 3958 0.133E-02 0.690E-02
RMM: 16 -0.388353998296E+03 -0.11100E-03 -0.10431E-05 3561 0.937E-03 0.238E-02
RMM: 17 -0.388354074605E+03 -0.76308E-04 -0.47474E-06 3264 0.555E-03 0.211E-02
RMM: 18 -0.388354102117E+03 -0.27512E-04 -0.26375E-06 3049 0.453E-03 0.115E-02
RMM: 19 -0.388354183896E+03 -0.81779E-04 -0.24659E-06 3201 0.313E-03 0.118E-02
RMM: 20 -0.388354231258E+03 -0.47362E-04 -0.15051E-06 3008 0.268E-03 0.505E-03
RMM: 21 -0.388354277352E+03 -0.46094E-04 -0.13684E-06 2986 0.200E-03 0.522E-03
RMM: 22 -0.388354333598E+03 -0.56246E-04 -0.16667E-06 3163 0.210E-03 0.651E-03
RMM: 23 -0.388354396815E+03 -0.63216E-04 -0.27187E-06 3202 0.263E-03 0.463E-03
RMM: 24 -0.388354418649E+03 -0.21834E-04 -0.11586E-06 3023 0.236E-03 0.342E-03
RMM: 25 -0.388354432067E+03 -0.13419E-04 -0.76290E-07 2798 0.173E-03 0.287E-03
RMM: 26 -0.388354440888E+03 -0.88203E-05 -0.38960E-07 2604 0.148E-03
33 F= -.39406754E+03 E0= -.39406432E+03 d E =-.320758E+01 mag= 28.0001
curvature: -0.20 expect dE=-0.146E+01 dE for cont linesearch -0.225E-04
trial: gam= 0.44092 g(F)= 0.725E+01 g(S)= 0.000E+00 ort = 0.436E-01 (trialstep = 0.115E+00)
search vector abs. value= 0.106E+02
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.389050703889E+03 -0.69627E+00 -0.31711E+01 5120 0.111E+01 0.211E+00
RMM: 2 -0.389120240825E+03 -0.69537E-01 -0.67280E-01 5120 0.189E+00 0.256E+00
RMM: 3 -0.389133174115E+03 -0.12933E-01 -0.53614E-02 5201 0.789E-01 0.328E+00
RMM: 4 -0.389116184165E+03 0.16990E-01 -0.13533E-02 5229 0.362E-01 0.191E+00
RMM: 5 -0.389138899373E+03 -0.22715E-01 -0.22082E-02 5292 0.383E-01 0.325E+00
RMM: 6 -0.389114428878E+03 0.24470E-01 -0.25334E-02 5120 0.392E-01 0.153E+00
RMM: 7 -0.389131696320E+03 -0.17267E-01 -0.17977E-02 5220 0.348E-01 0.292E+00
RMM: 8 -0.389111701851E+03 0.19994E-01 -0.10735E-02 5153 0.282E-01 0.105E+00
RMM: 9 -0.389114442659E+03 -0.27408E-02 -0.40782E-03 5198 0.183E-01 0.383E-01
RMM: 10 -0.389114767400E+03 -0.32474E-03 -0.67604E-04 5079 0.722E-02 0.222E-01
RMM: 11 -0.389114912235E+03 -0.14484E-03 -0.13432E-04 5001 0.288E-02 0.141E-01
RMM: 12 -0.389115113861E+03 -0.20163E-03 -0.12761E-04 4825 0.284E-02 0.135E-01
RMM: 13 -0.389115209322E+03 -0.95461E-04 -0.83525E-05 4737 0.236E-02 0.677E-02
RMM: 14 -0.389115267770E+03 -0.58448E-04 -0.25569E-05 3945 0.130E-02 0.677E-02
RMM: 15 -0.389115282688E+03 -0.14918E-04 -0.17602E-05 3686 0.122E-02 0.465E-02
RMM: 16 -0.389115335713E+03 -0.53024E-04 -0.96988E-06 3334 0.822E-03 0.348E-02
RMM: 17 -0.389115402667E+03 -0.66955E-04 -0.60444E-06 3252 0.634E-03 0.289E-02
RMM: 18 -0.389115449933E+03 -0.47265E-04 -0.42507E-06 3215 0.601E-03 0.298E-02
RMM: 19 -0.389115496575E+03 -0.46642E-04 -0.29571E-06 3161 0.494E-03 0.137E-02
RMM: 20 -0.389115558503E+03 -0.61928E-04 -0.15882E-06 2971 0.278E-03 0.623E-03
RMM: 21 -0.389115612734E+03 -0.54231E-04 -0.96677E-07 2992 0.202E-03 0.448E-03
RMM: 22 -0.389115654313E+03 -0.41579E-04 -0.58109E-07 2740 0.150E-03 0.368E-03
RMM: 23 -0.389115702968E+03 -0.48656E-04 -0.59197E-07 2823 0.147E-03 0.333E-03
RMM: 24 -0.389115757270E+03 -0.54301E-04 -0.84812E-07 2968 0.157E-03 0.312E-03
RMM: 25 -0.389115783623E+03 -0.26353E-04 -0.41320E-07 2734 0.142E-03 0.296E-03
RMM: 26 -0.389115802215E+03 -0.18592E-04 -0.36866E-07 2579 0.130E-03 0.304E-03
RMM: 27 -0.389115812901E+03 -0.10686E-04 -0.22836E-07 2381 0.120E-03 0.236E-03
RMM: 28 -0.389115819324E+03 -0.64230E-05 -0.14155E-07 2137 0.109E-03
34 F= -.39482973E+03 E0= -.39482597E+03 d E =-.762197E+00 mag= 28.0005
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.762197 1 .order -0.760889 -0.833757 -0.688022
step: 0.4587(harm= 0.6560) dis= 0.07905 next Energy= -396.452517 (dE=-0.238E+01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.389820925660E+03 -0.70511E+00 -0.28609E+02 5120 0.334E+01 0.632E+00
RMM: 2 -0.390490655704E+03 -0.66973E+00 -0.63182E+00 5120 0.576E+00 0.914E+00
RMM: 3 -0.390573911811E+03 -0.83256E-01 -0.47635E-01 5201 0.235E+00 0.100E+01
RMM: 4 -0.390424780017E+03 0.14913E+00 -0.93263E-02 5300 0.975E-01 0.595E+00
RMM: 5 -0.390640354624E+03 -0.21557E+00 -0.17216E-01 5305 0.104E+00 0.102E+01
RMM: 6 -0.390487231624E+03 0.15312E+00 -0.30717E-01 5120 0.135E+00 0.885E+00
RMM: 7 -0.390551075988E+03 -0.63844E-01 -0.22239E-01 5205 0.125E+00 0.987E+00
RMM: 8 -0.390426427660E+03 0.12465E+00 -0.13665E-01 5161 0.996E-01 0.511E+00
RMM: 9 -0.390399691152E+03 0.26737E-01 -0.74471E-02 5201 0.755E-01 0.240E+00
RMM: 10 -0.390404641137E+03 -0.49500E-02 -0.14756E-02 5175 0.344E-01 0.126E+00
RMM: 11 -0.390406974657E+03 -0.23335E-02 -0.70955E-03 5207 0.213E-01 0.137E+00
RMM: 12 -0.390408211586E+03 -0.12369E-02 -0.42736E-03 5152 0.173E-01 0.149E+00
RMM: 13 -0.390407127743E+03 0.10838E-02 -0.18647E-03 5235 0.121E-01 0.115E+00
RMM: 14 -0.390407769065E+03 -0.64132E-03 -0.90152E-04 5132 0.700E-02 0.759E-01
RMM: 15 -0.390409458043E+03 -0.16890E-02 -0.79787E-04 5149 0.702E-02 0.649E-01
RMM: 16 -0.390410357820E+03 -0.89978E-03 -0.76442E-04 5152 0.692E-02 0.455E-01
RMM: 17 -0.390411282014E+03 -0.92419E-03 -0.61431E-04 5205 0.582E-02 0.364E-01
RMM: 18 -0.390411588449E+03 -0.30644E-03 -0.31577E-04 4964 0.457E-02 0.300E-01
RMM: 19 -0.390412260148E+03 -0.67170E-03 -0.20305E-04 5061 0.319E-02 0.146E-01
RMM: 20 -0.390413119526E+03 -0.85938E-03 -0.12879E-04 4937 0.255E-02 0.918E-02
RMM: 21 -0.390413719477E+03 -0.59995E-03 -0.77941E-05 4892 0.188E-02 0.778E-02
RMM: 22 -0.390414061147E+03 -0.34167E-03 -0.29999E-05 4156 0.121E-02 0.399E-02
RMM: 23 -0.390414185736E+03 -0.12459E-03 -0.69012E-06 3372 0.779E-03 0.342E-02
RMM: 24 -0.390414299146E+03 -0.11341E-03 -0.43817E-06 3309 0.489E-03 0.268E-02
RMM: 25 -0.390414452165E+03 -0.15302E-03 -0.41416E-06 3325 0.446E-03 0.154E-02
RMM: 26 -0.390414576079E+03 -0.12391E-03 -0.28396E-06 3247 0.328E-03 0.112E-02
RMM: 27 -0.390414632494E+03 -0.56415E-04 -0.12284E-06 3025 0.251E-03 0.835E-03
RMM: 28 -0.390414661543E+03 -0.29049E-04 -0.67555E-07 2808 0.174E-03 0.573E-03
RMM: 29 -0.390414715134E+03 -0.53591E-04 -0.81525E-07 2981 0.172E-03 0.888E-03
RMM: 30 -0.390414768703E+03 -0.53569E-04 -0.97687E-07 3106 0.193E-03 0.429E-03
RMM: 31 -0.390414799388E+03 -0.30684E-04 -0.73590E-07 2916 0.179E-03 0.402E-03
RMM: 32 -0.390414808728E+03 -0.93399E-05 -0.30221E-07 2524 0.137E-03
35 F= -.39613128E+03 E0= -.39612459E+03 d E =-.206375E+01 mag= 28.0214
curvature: -0.42 expect dE=-0.141E+01 dE for cont linesearch -0.694E-01
ZBRENT: extrapolating
opt : 0.5568 next Energy= -396.196614 (dE=-0.213E+01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.390421977943E+03 -0.71786E-02 -0.23342E+01 5120 0.953E+00 0.182E+00
RMM: 2 -0.390471626388E+03 -0.49648E-01 -0.50636E-01 5120 0.164E+00 0.254E+00
RMM: 3 -0.390478411220E+03 -0.67848E-02 -0.35868E-02 5207 0.647E-01 0.313E+00
RMM: 4 -0.390465754382E+03 0.12657E-01 -0.71266E-03 5355 0.268E-01 0.189E+00
RMM: 5 -0.390476562672E+03 -0.10808E-01 -0.79195E-03 5375 0.232E-01 0.251E+00
RMM: 6 -0.390474685629E+03 0.18770E-02 -0.21670E-02 5125 0.346E-01 0.285E+00
RMM: 7 -0.390484107038E+03 -0.94214E-02 -0.19962E-02 5203 0.370E-01 0.402E+00
RMM: 8 -0.390458181492E+03 0.25926E-01 -0.17089E-02 5163 0.370E-01 0.109E+00
RMM: 9 -0.390466962981E+03 -0.87815E-02 -0.62797E-03 5186 0.226E-01 0.935E-01
RMM: 10 -0.390466437372E+03 0.52561E-03 -0.14224E-03 5178 0.110E-01 0.614E-01
RMM: 11 -0.390466097594E+03 0.33978E-03 -0.40440E-04 5089 0.566E-02 0.243E-01
RMM: 12 -0.390466653740E+03 -0.55615E-03 -0.21339E-04 4836 0.412E-02 0.266E-01
RMM: 13 -0.390466647597E+03 0.61435E-05 -0.11516E-04 4947 0.283E-02 0.207E-01
RMM: 14 -0.390466595296E+03 0.52301E-04 -0.78296E-05 4637 0.225E-02 0.140E-01
RMM: 15 -0.390466629138E+03 -0.33842E-04 -0.62910E-05 4574 0.206E-02 0.144E-01
RMM: 16 -0.390466533930E+03 0.95209E-04 -0.46055E-05 4539 0.176E-02 0.849E-02
RMM: 17 -0.390466540312E+03 -0.63826E-05 -0.15948E-05 3518 0.108E-02
36 F= -.39618376E+03 E0= -.39617556E+03 d E =-.211622E+01 mag= 28.0446
curvature: -0.39 expect dE=-0.182E+01 dE for cont linesearch -0.302E-02
trial: gam= 0.52652 g(F)= 0.466E+01 g(S)= 0.000E+00 ort =-0.287E+00 (trialstep = 0.203E+00)
search vector abs. value= 0.730E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.391040328980E+03 -0.57380E+00 -0.70416E+01 5120 0.166E+01 0.294E+00
RMM: 2 -0.391232385188E+03 -0.19206E+00 -0.15057E+00 5120 0.289E+00 0.497E+00
RMM: 3 -0.391285061469E+03 -0.52676E-01 -0.16782E-01 5225 0.133E+00 0.655E+00
RMM: 4 -0.391208064710E+03 0.76997E-01 -0.73003E-02 5148 0.791E-01 0.379E+00
RMM: 5 -0.391193995765E+03 0.14069E-01 -0.33708E-02 5334 0.517E-01 0.240E+00
RMM: 6 -0.391246404879E+03 -0.52409E-01 -0.36483E-02 5125 0.464E-01 0.577E+00
RMM: 7 -0.391169794787E+03 0.76610E-01 -0.40416E-02 5207 0.530E-01 0.217E+00
RMM: 8 -0.391195256152E+03 -0.25461E-01 -0.23392E-02 5184 0.422E-01 0.274E+00
RMM: 9 -0.391177495255E+03 0.17761E-01 -0.79872E-03 5203 0.250E-01 0.105E+00
RMM: 10 -0.391179354943E+03 -0.18597E-02 -0.30710E-03 5206 0.150E-01 0.718E-01
RMM: 11 -0.391180172529E+03 -0.81759E-03 -0.13098E-03 5125 0.975E-02 0.671E-01
RMM: 12 -0.391179380855E+03 0.79167E-03 -0.54671E-04 5110 0.676E-02 0.305E-01
RMM: 13 -0.391180205389E+03 -0.82453E-03 -0.44356E-04 5050 0.522E-02 0.470E-01
RMM: 14 -0.391180387647E+03 -0.18226E-03 -0.38098E-04 5026 0.520E-02 0.473E-01
RMM: 15 -0.391180869519E+03 -0.48187E-03 -0.38533E-04 5035 0.507E-02 0.395E-01
RMM: 16 -0.391181116938E+03 -0.24742E-03 -0.19660E-04 4842 0.373E-02 0.262E-01
RMM: 17 -0.391181332953E+03 -0.21602E-03 -0.33158E-05 4289 0.166E-02 0.252E-01
RMM: 18 -0.391181169927E+03 0.16303E-03 -0.27718E-05 3974 0.159E-02 0.263E-01
RMM: 19 -0.391180880248E+03 0.28968E-03 -0.39941E-04 5051 0.462E-02 0.222E-01
RMM: 20 -0.391180793466E+03 0.86782E-04 -0.38280E-04 5108 0.446E-02 0.225E-01
RMM: 21 -0.391181128466E+03 -0.33500E-03 -0.47787E-05 4442 0.197E-02 0.238E-01
RMM: 22 -0.391181918621E+03 -0.79015E-03 -0.24708E-04 5048 0.347E-02 0.236E-01
RMM: 23 -0.391183771865E+03 -0.18532E-02 -0.20303E-04 4936 0.331E-02 0.269E-01
RMM: 24 -0.391185511004E+03 -0.17391E-02 -0.18457E-04 4995 0.306E-02 0.291E-01
RMM: 25 -0.391187059713E+03 -0.15487E-02 -0.20209E-04 4986 0.307E-02 0.257E-01
RMM: 26 -0.391187789275E+03 -0.72956E-03 -0.12252E-04 4993 0.234E-02 0.293E-01
RMM: 27 -0.391187512571E+03 0.27670E-03 -0.60792E-05 4662 0.213E-02 0.285E-01
RMM: 28 -0.391187468618E+03 0.43953E-04 -0.36966E-05 3964 0.140E-02 0.259E-01
RMM: 29 -0.391187442353E+03 0.26265E-04 -0.45495E-05 4356 0.135E-02 0.249E-01
RMM: 30 -0.391187419519E+03 0.22834E-04 -0.42116E-05 4148 0.143E-02 0.238E-01
RMM: 31 -0.391187767860E+03 -0.34834E-03 -0.14241E-04 4947 0.254E-02 0.238E-01
RMM: 32 -0.391187509805E+03 0.25805E-03 -0.37940E-05 4294 0.193E-02 0.205E-01
RMM: 33 -0.391187128691E+03 0.38111E-03 -0.72637E-06 3213 0.803E-03 0.225E-01
RMM: 34 -0.391187433089E+03 -0.30440E-03 -0.24092E-05 3757 0.131E-02 0.232E-01
RMM: 35 -0.391189275131E+03 -0.18420E-02 -0.11686E-04 4911 0.217E-02 0.196E-01
RMM: 36 -0.391191375313E+03 -0.21002E-02 -0.10640E-03 5161 0.747E-02 0.253E-01
RMM: 37 -0.391192129999E+03 -0.75469E-03 -0.26282E-04 4954 0.398E-02 0.185E-01
RMM: 38 -0.391192383530E+03 -0.25353E-03 -0.23933E-04 5181 0.324E-02 0.221E-01
RMM: 39 -0.391192394972E+03 -0.11443E-04 -0.60022E-05 4678 0.238E-02 0.180E-01
RMM: 40 -0.391192178619E+03 0.21635E-03 -0.12433E-04 4931 0.258E-02 0.182E-01
RMM: 41 -0.391191694591E+03 0.48403E-03 -0.50818E-04 5133 0.501E-02 0.184E-01
RMM: 42 -0.391191396605E+03 0.29799E-03 -0.57675E-04 5182 0.528E-02 0.232E-01
RMM: 43 -0.391192293589E+03 -0.89698E-03 -0.23680E-04 4982 0.444E-02 0.268E-01
RMM: 44 -0.391192512955E+03 -0.21937E-03 -0.16115E-04 4950 0.297E-02 0.214E-01
RMM: 45 -0.391192656496E+03 -0.14354E-03 -0.11769E-03 5155 0.780E-02 0.270E-01
RMM: 46 -0.391193129958E+03 -0.47346E-03 -0.64027E-04 5146 0.585E-02 0.236E-01
RMM: 47 -0.391193227306E+03 -0.97348E-04 -0.76755E-05 4792 0.274E-02 0.201E-01
RMM: 48 -0.391193026280E+03 0.20103E-03 -0.68317E-05 4728 0.202E-02 0.224E-01
RMM: 49 -0.391193009282E+03 0.16999E-04 -0.30835E-05 3824 0.130E-02 0.227E-01
RMM: 50 -0.391193021853E+03 -0.12572E-04 -0.13220E-05 3245 0.790E-03 0.230E-01
RMM: 51 -0.391192835469E+03 0.18638E-03 -0.63887E-05 4584 0.173E-02 0.226E-01
RMM: 52 -0.391192705653E+03 0.12982E-03 -0.81294E-05 4787 0.200E-02 0.227E-01
RMM: 53 -0.391192214968E+03 0.49068E-03 -0.33734E-04 5041 0.407E-02 0.237E-01
RMM: 54 -0.391192943278E+03 -0.72831E-03 -0.47999E-04 5079 0.577E-02 0.293E-01
RMM: 55 -0.391193048407E+03 -0.10513E-03 -0.76099E-04 5187 0.625E-02 0.260E-01
RMM: 56 -0.391193014881E+03 0.33526E-04 -0.19974E-03 5257 0.995E-02 0.323E-01
RMM: 57 -0.391193756862E+03 -0.74198E-03 -0.27244E-04 4971 0.452E-02 0.307E-01
RMM: 58 -0.391193693573E+03 0.63288E-04 -0.29619E-05 4023 0.146E-02 0.309E-01
RMM: 59 -0.391193814781E+03 -0.12121E-03 -0.82300E-05 4817 0.207E-02 0.338E-01
RMM: 60 -0.391193800160E+03 0.14622E-04 -0.30726E-05 3962 0.130E-02
37 F= -.39691479E+03 E0= -.39689735E+03 d E =-.731033E+00 mag= 28.5970
trial-energy change: -0.731033 1 .order -0.732802 -0.916195 -0.549409
step: 0.5323(harm= 0.5073) dis= 0.05314 next Energy= -397.352507 (dE=-0.117E+01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.391194978982E+03 -0.11642E-02 -0.18487E+02 5120 0.270E+01 0.483E+00
RMM: 2 -0.391670615756E+03 -0.47564E+00 -0.40374E+00 5120 0.470E+00 0.623E+00
RMM: 3 -0.391793290802E+03 -0.12268E+00 -0.42331E-01 5187 0.213E+00 0.932E+00
RMM: 4 -0.391624990958E+03 0.16830E+00 -0.11259E-01 5148 0.102E+00 0.496E+00
RMM: 5 -0.391638659733E+03 -0.13669E-01 -0.73195E-02 5319 0.731E-01 0.559E+00
RMM: 6 -0.391648201073E+03 -0.95413E-02 -0.86741E-02 5123 0.724E-01 0.510E+00
RMM: 7 -0.391589586273E+03 0.58615E-01 -0.97122E-02 5219 0.794E-01 0.364E+00
RMM: 8 -0.391571929413E+03 0.17657E-01 -0.40989E-02 5146 0.547E-01 0.387E+00
RMM: 9 -0.391559554421E+03 0.12375E-01 -0.14828E-02 5204 0.314E-01 0.162E+00
RMM: 10 -0.391570470072E+03 -0.10916E-01 -0.96868E-03 5158 0.255E-01 0.230E+00
RMM: 11 -0.391563951413E+03 0.65187E-02 -0.50835E-03 5199 0.202E-01 0.140E+00
RMM: 12 -0.391569125275E+03 -0.51739E-02 -0.15740E-03 5141 0.110E-01 0.148E+00
RMM: 13 -0.391571559585E+03 -0.24343E-02 -0.15237E-03 5154 0.100E-01 0.139E+00
RMM: 14 -0.391578889153E+03 -0.73296E-02 -0.13864E-03 5210 0.960E-02 0.948E-01
RMM: 15 -0.391581209888E+03 -0.23207E-02 -0.75289E-04 5069 0.716E-02 0.861E-01
RMM: 16 -0.391582364652E+03 -0.11548E-02 -0.29951E-04 4947 0.452E-02 0.751E-01
RMM: 17 -0.391585525439E+03 -0.31608E-02 -0.21561E-04 5008 0.323E-02 0.555E-01
RMM: 18 -0.391591547163E+03 -0.60217E-02 -0.34219E-04 5016 0.411E-02 0.366E-01
RMM: 19 -0.391595611044E+03 -0.40639E-02 -0.17757E-04 4900 0.305E-02 0.122E-01
RMM: 20 -0.391597634714E+03 -0.20237E-02 -0.71411E-05 4768 0.212E-02 0.179E-01
RMM: 21 -0.391600011112E+03 -0.23764E-02 -0.49617E-05 4426 0.142E-02 0.177E-01
RMM: 22 -0.391603315448E+03 -0.33043E-02 -0.63156E-05 4537 0.144E-02 0.536E-02
RMM: 23 -0.391605986351E+03 -0.26709E-02 -0.53021E-05 4276 0.109E-02 0.582E-02
RMM: 24 -0.391606777934E+03 -0.79158E-03 -0.14908E-05 3602 0.861E-03 0.396E-02
RMM: 25 -0.391608292922E+03 -0.15150E-02 -0.30215E-05 4005 0.836E-03 0.219E-02
RMM: 26 -0.391609626837E+03 -0.13339E-02 -0.35031E-05 4080 0.785E-03 0.211E-02
RMM: 27 -0.391610591382E+03 -0.96454E-03 -0.40018E-05 4208 0.822E-03 0.983E-03
RMM: 28 -0.391610716134E+03 -0.12475E-03 -0.60325E-06 3401 0.485E-03 0.105E-02
RMM: 29 -0.391610739754E+03 -0.23620E-04 -0.21911E-06 3120 0.312E-03 0.899E-03
RMM: 30 -0.391610763469E+03 -0.23715E-04 -0.13524E-06 3152 0.236E-03 0.479E-03
RMM: 31 -0.391610773516E+03 -0.10047E-04 -0.61746E-07 2922 0.179E-03 0.335E-03
RMM: 32 -0.391610778283E+03 -0.47676E-05 -0.30573E-07 2521 0.132E-03
38 F= -.39733790E+03 E0= -.39731855E+03 d E =-.115414E+01 mag= 29.2598
curvature: -0.41 expect dE=-0.146E+01 dE for cont linesearch -0.101E-02
trial: gam= 0.77834 g(F)= 0.358E+01 g(S)= 0.000E+00 ort =-0.134E+00 (trialstep = 0.252E+00)
search vector abs. value= 0.780E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.392081893041E+03 -0.47112E+00 -0.11355E+02 5120 0.211E+01 0.327E+00
RMM: 2 -0.392344716253E+03 -0.26282E+00 -0.22510E+00 5121 0.340E+00 0.525E+00
RMM: 3 -0.392393095790E+03 -0.48380E-01 -0.19556E-01 5128 0.155E+00 0.655E+00
RMM: 4 -0.392322792399E+03 0.70303E-01 -0.61860E-02 5135 0.761E-01 0.242E+00
RMM: 5 -0.392357434010E+03 -0.34642E-01 -0.45640E-02 5302 0.570E-01 0.358E+00
RMM: 6 -0.392317511334E+03 0.39923E-01 -0.30991E-02 5122 0.442E-01 0.183E+00
RMM: 7 -0.392335237832E+03 -0.17726E-01 -0.25000E-02 5230 0.391E-01 0.312E+00
RMM: 8 -0.392320294667E+03 0.14943E-01 -0.15364E-02 5190 0.320E-01 0.202E+00
RMM: 9 -0.392318485904E+03 0.18088E-02 -0.83710E-03 5233 0.263E-01 0.624E-01
RMM: 10 -0.392319702685E+03 -0.12168E-02 -0.18031E-03 5126 0.122E-01 0.319E-01
RMM: 11 -0.392320536275E+03 -0.83359E-03 -0.50051E-04 5024 0.578E-02 0.588E-01
RMM: 12 -0.392320149336E+03 0.38694E-03 -0.30437E-04 4960 0.482E-02 0.201E-01
RMM: 13 -0.392320884481E+03 -0.73515E-03 -0.17657E-04 4885 0.335E-02 0.225E-01
RMM: 14 -0.392320937605E+03 -0.53124E-04 -0.88209E-05 4582 0.246E-02 0.113E-01
RMM: 15 -0.392321074372E+03 -0.13677E-03 -0.24541E-05 3952 0.141E-02 0.516E-02
RMM: 16 -0.392321156278E+03 -0.81906E-04 -0.11792E-05 3504 0.930E-03 0.364E-02
RMM: 17 -0.392321270279E+03 -0.11400E-03 -0.80036E-06 3322 0.730E-03 0.338E-02
RMM: 18 -0.392321335764E+03 -0.65484E-04 -0.69632E-06 3312 0.716E-03 0.284E-02
RMM: 19 -0.392321421111E+03 -0.85348E-04 -0.46060E-06 3301 0.590E-03 0.167E-02
RMM: 20 -0.392321480680E+03 -0.59568E-04 -0.22411E-06 3201 0.366E-03 0.135E-02
RMM: 21 -0.392321520239E+03 -0.39560E-04 -0.11738E-06 2985 0.239E-03 0.126E-02
RMM: 22 -0.392321569877E+03 -0.49638E-04 -0.11563E-06 3063 0.195E-03 0.737E-03
RMM: 23 -0.392321621875E+03 -0.51998E-04 -0.11341E-06 2986 0.182E-03 0.641E-03
RMM: 24 -0.392321646117E+03 -0.24242E-04 -0.50479E-07 2798 0.165E-03 0.363E-03
RMM: 25 -0.392321669927E+03 -0.23810E-04 -0.47733E-07 2603 0.134E-03 0.353E-03
RMM: 26 -0.392321705597E+03 -0.35670E-04 -0.94095E-07 2995 0.162E-03 0.346E-03
RMM: 27 -0.392321719790E+03 -0.14193E-04 -0.36238E-07 2660 0.145E-03 0.291E-03
RMM: 28 -0.392321730647E+03 -0.10857E-04 -0.33308E-07 2526 0.126E-03 0.274E-03
RMM: 29 -0.392321735160E+03 -0.45127E-05 -0.15903E-07 2263 0.117E-03
39 F= -.39804542E+03 E0= -.39802742E+03 d E =-.707514E+00 mag= 29.2344
trial-energy change: -0.707514 1 .order -0.709317 -0.875983 -0.542652
step: 0.7026(harm= 0.6618) dis= 0.07024 next Energy= -398.520778 (dE=-0.118E+01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.391990207950E+03 0.33152E+00 -0.36299E+02 5120 0.378E+01 0.585E+00
RMM: 2 -0.392809783144E+03 -0.81958E+00 -0.75505E+00 5120 0.612E+00 0.621E+00
RMM: 3 -0.393146473356E+03 -0.33669E+00 -0.66131E-01 5133 0.286E+00 0.126E+01
RMM: 4 -0.392803995955E+03 0.34248E+00 -0.24302E-01 5137 0.150E+00 0.454E+00
RMM: 5 -0.392841294218E+03 -0.37298E-01 -0.11168E-01 5279 0.854E-01 0.563E+00
RMM: 6 -0.392803425106E+03 0.37869E-01 -0.88909E-02 5131 0.760E-01 0.433E+00
RMM: 7 -0.392835903132E+03 -0.32478E-01 -0.76918E-02 5194 0.689E-01 0.520E+00
RMM: 8 -0.392779640003E+03 0.56263E-01 -0.45107E-02 5185 0.570E-01 0.197E+00
RMM: 9 -0.392786838037E+03 -0.71980E-02 -0.14236E-02 5206 0.340E-01 0.771E-01
RMM: 10 -0.392790336156E+03 -0.34981E-02 -0.49050E-03 5130 0.185E-01 0.829E-01
RMM: 11 -0.392792741311E+03 -0.24052E-02 -0.13879E-03 5121 0.975E-02 0.705E-01
RMM: 12 -0.392797338882E+03 -0.45976E-02 -0.73624E-04 5136 0.646E-02 0.932E-01
RMM: 13 -0.392798430516E+03 -0.10916E-02 -0.65167E-04 5025 0.648E-02 0.892E-01
RMM: 14 -0.392800184572E+03 -0.17541E-02 -0.72458E-04 5089 0.683E-02 0.264E-01
RMM: 15 -0.392801848825E+03 -0.16643E-02 -0.59287E-04 5029 0.632E-02 0.291E-01
RMM: 16 -0.392802407714E+03 -0.55889E-03 -0.29453E-04 4970 0.437E-02 0.145E-01
RMM: 17 -0.392803058415E+03 -0.65070E-03 -0.90904E-05 4825 0.225E-02 0.874E-02
RMM: 18 -0.392803278156E+03 -0.21974E-03 -0.49870E-05 4201 0.180E-02 0.802E-02
RMM: 19 -0.392803517451E+03 -0.23929E-03 -0.33664E-05 4152 0.147E-02 0.520E-02
RMM: 20 -0.392803693692E+03 -0.17624E-03 -0.12941E-05 3589 0.918E-03 0.324E-02
RMM: 21 -0.392803855379E+03 -0.16169E-03 -0.92337E-06 3449 0.698E-03 0.266E-02
RMM: 22 -0.392803968394E+03 -0.11302E-03 -0.47497E-06 3308 0.502E-03 0.169E-02
RMM: 23 -0.392804110423E+03 -0.14203E-03 -0.52128E-06 3370 0.434E-03 0.161E-02
RMM: 24 -0.392804204083E+03 -0.93661E-04 -0.37498E-06 3283 0.364E-03 0.135E-02
RMM: 25 -0.392804277624E+03 -0.73541E-04 -0.35064E-06 3348 0.361E-03 0.957E-03
RMM: 26 -0.392804330089E+03 -0.52464E-04 -0.34130E-06 3273 0.334E-03 0.817E-03
RMM: 27 -0.392804362760E+03 -0.32671E-04 -0.22952E-06 3191 0.298E-03 0.701E-03
RMM: 28 -0.392804382548E+03 -0.19789E-04 -0.12377E-06 3113 0.255E-03 0.480E-03
RMM: 29 -0.392804391311E+03 -0.87629E-05 -0.56967E-07 2771 0.175E-03
40 F= -.39852211E+03 E0= -.39850618E+03 d E =-.118421E+01 mag= 29.0813
curvature: -0.73 expect dE=-0.225E+01 dE for cont linesearch -0.101E-04
trial: gam= 0.76346 g(F)= 0.306E+01 g(S)= 0.000E+00 ort = 0.103E-01 (trialstep = 0.342E+00)
search vector abs. value= 0.762E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.392947668598E+03 -0.14329E+00 -0.20389E+02 5120 0.283E+01 0.500E+00
RMM: 2 -0.393408684921E+03 -0.46102E+00 -0.41541E+00 5122 0.459E+00 0.426E+00
RMM: 3 -0.393522018976E+03 -0.11333E+00 -0.34369E-01 5123 0.213E+00 0.598E+00
RMM: 4 -0.393430486402E+03 0.91533E-01 -0.95535E-02 5151 0.960E-01 0.332E+00
RMM: 5 -0.393550024884E+03 -0.11954E+00 -0.10510E-01 5303 0.793E-01 0.750E+00
RMM: 6 -0.393437795344E+03 0.11223E+00 -0.10533E-01 5123 0.801E-01 0.444E+00
RMM: 7 -0.393414098908E+03 0.23696E-01 -0.57142E-02 5281 0.634E-01 0.167E+00
RMM: 8 -0.393421624749E+03 -0.75258E-02 -0.14705E-02 5142 0.304E-01 0.174E+00
RMM: 9 -0.393418214422E+03 0.34103E-02 -0.50689E-03 5170 0.192E-01 0.118E+00
RMM: 10 -0.393417136164E+03 0.10783E-02 -0.33985E-03 5159 0.153E-01 0.586E-01
RMM: 11 -0.393417643048E+03 -0.50688E-03 -0.10825E-03 5158 0.912E-02 0.476E-01
RMM: 12 -0.393417782149E+03 -0.13910E-03 -0.56145E-04 5040 0.639E-02 0.455E-01
RMM: 13 -0.393417982390E+03 -0.20024E-03 -0.24801E-04 4992 0.424E-02 0.301E-01
RMM: 14 -0.393418108939E+03 -0.12655E-03 -0.16465E-04 4822 0.332E-02 0.186E-01
RMM: 15 -0.393418298355E+03 -0.18942E-03 -0.11560E-04 4853 0.266E-02 0.111E-01
RMM: 16 -0.393418631201E+03 -0.33285E-03 -0.10765E-04 4870 0.233E-02 0.160E-01
RMM: 17 -0.393418863338E+03 -0.23214E-03 -0.11860E-04 4819 0.259E-02 0.138E-01
RMM: 18 -0.393418973562E+03 -0.11022E-03 -0.67927E-05 4492 0.208E-02 0.736E-02
RMM: 19 -0.393419164264E+03 -0.19070E-03 -0.61277E-05 4640 0.172E-02 0.702E-02
RMM: 20 -0.393419379334E+03 -0.21507E-03 -0.59084E-05 4507 0.168E-02 0.434E-02
RMM: 21 -0.393419527906E+03 -0.14857E-03 -0.52133E-05 4513 0.149E-02 0.338E-02
RMM: 22 -0.393419652847E+03 -0.12494E-03 -0.38340E-05 4160 0.135E-02 0.285E-02
RMM: 23 -0.393419771652E+03 -0.11881E-03 -0.15616E-05 3673 0.974E-03 0.254E-02
RMM: 24 -0.393419796599E+03 -0.24947E-04 -0.13553E-05 3643 0.833E-03 0.199E-02
RMM: 25 -0.393419839046E+03 -0.42447E-04 -0.69227E-06 3427 0.636E-03 0.851E-03
RMM: 26 -0.393419868885E+03 -0.29839E-04 -0.31005E-06 3238 0.398E-03 0.919E-03
RMM: 27 -0.393419889701E+03 -0.20816E-04 -0.99457E-07 3087 0.279E-03 0.558E-03
RMM: 28 -0.393419898464E+03 -0.87628E-05 -0.44387E-07 2862 0.166E-03
41 F= -.39913349E+03 E0= -.39911883E+03 d E =-.611378E+00 mag= 29.1492
trial-energy change: -0.611378 1 .order -0.608011 -1.048671 -0.167352
step: 0.4052(harm= 0.4069) dis= 0.05505 next Energy= -399.148977 (dE=-0.627E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.393420336725E+03 -0.44702E-03 -0.69779E+00 5760 0.523E+00 0.913E-01
RMM: 2 -0.393435546770E+03 -0.15210E-01 -0.13856E-01 5122 0.852E-01 0.850E-01
RMM: 3 -0.393440170195E+03 -0.46234E-02 -0.12047E-02 5129 0.392E-01 0.135E+00
RMM: 4 -0.393436310242E+03 0.38600E-02 -0.37372E-03 5238 0.179E-01 0.869E-01
RMM: 5 -0.393438002948E+03 -0.16927E-02 -0.24971E-03 5320 0.136E-01 0.975E-01
RMM: 6 -0.393437188005E+03 0.81494E-03 -0.29959E-03 5120 0.133E-01 0.890E-01
RMM: 7 -0.393436395361E+03 0.79264E-03 -0.23636E-03 5252 0.124E-01 0.839E-01
RMM: 8 -0.393436521799E+03 -0.12644E-03 -0.17042E-03 5117 0.107E-01 0.665E-01
RMM: 9 -0.393435709988E+03 0.81181E-03 -0.89127E-04 5101 0.836E-02 0.161E-01
RMM: 10 -0.393435981658E+03 -0.27167E-03 -0.12926E-04 4841 0.329E-02 0.654E-02
RMM: 11 -0.393436032418E+03 -0.50760E-04 -0.30865E-05 4084 0.146E-02 0.936E-02
RMM: 12 -0.393436026970E+03 0.54483E-05 -0.22938E-05 3789 0.143E-02
42 F= -.39914891E+03 E0= -.39913458E+03 d E =-.626801E+00 mag= 29.1539
curvature: -0.51 expect dE=-0.531E+00 dE for cont linesearch -0.338E-05
trial: gam= 0.34114 g(F)= 0.105E+01 g(S)= 0.000E+00 ort =-0.714E-02 (trialstep = 0.355E+00)
search vector abs. value= 0.193E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.393575689149E+03 -0.13966E+00 -0.57929E+01 5120 0.150E+01 0.264E+00
RMM: 2 -0.393708723166E+03 -0.13303E+00 -0.11882E+00 5122 0.250E+00 0.195E+00
RMM: 3 -0.393725645811E+03 -0.16923E-01 -0.78439E-02 5146 0.960E-01 0.196E+00
RMM: 4 -0.393719712159E+03 0.59337E-02 -0.16163E-02 5378 0.376E-01 0.182E+00
RMM: 5 -0.393732616399E+03 -0.12904E-01 -0.16755E-02 5283 0.322E-01 0.285E+00
RMM: 6 -0.393716784600E+03 0.15832E-01 -0.21342E-02 5122 0.380E-01 0.188E+00
RMM: 7 -0.393721396318E+03 -0.46117E-02 -0.12122E-02 5254 0.283E-01 0.218E+00
RMM: 8 -0.393713707164E+03 0.76892E-02 -0.66843E-03 5182 0.207E-01 0.116E+00
RMM: 9 -0.393715885731E+03 -0.21786E-02 -0.39256E-03 5224 0.171E-01 0.872E-01
RMM: 10 -0.393714721621E+03 0.11641E-02 -0.14684E-03 5121 0.108E-01 0.217E-01
RMM: 11 -0.393716075297E+03 -0.13537E-02 -0.26467E-04 4976 0.444E-02 0.295E-01
RMM: 12 -0.393716227690E+03 -0.15239E-03 -0.15356E-04 4784 0.331E-02 0.158E-01
RMM: 13 -0.393716788379E+03 -0.56069E-03 -0.56792E-05 4547 0.200E-02 0.920E-02
RMM: 14 -0.393716905757E+03 -0.11738E-03 -0.25539E-05 4000 0.136E-02 0.773E-02
RMM: 15 -0.393717079583E+03 -0.17383E-03 -0.23072E-05 3982 0.124E-02 0.406E-02
RMM: 16 -0.393717508406E+03 -0.42882E-03 -0.26135E-05 4025 0.111E-02 0.461E-02
RMM: 17 -0.393717700983E+03 -0.19258E-03 -0.13507E-05 3641 0.936E-03 0.503E-02
RMM: 18 -0.393717898061E+03 -0.19708E-03 -0.12146E-05 3566 0.839E-03 0.423E-02
RMM: 19 -0.393718103631E+03 -0.20557E-03 -0.18776E-05 3849 0.843E-03 0.242E-02
RMM: 20 -0.393718249033E+03 -0.14540E-03 -0.10131E-05 3533 0.692E-03 0.156E-02
RMM: 21 -0.393718343599E+03 -0.94565E-04 -0.82786E-06 3489 0.570E-03 0.976E-03
RMM: 22 -0.393718390641E+03 -0.47042E-04 -0.33752E-06 3254 0.427E-03 0.703E-03
RMM: 23 -0.393718406795E+03 -0.16154E-04 -0.29544E-06 3292 0.353E-03 0.628E-03
RMM: 24 -0.393718412909E+03 -0.61138E-05 -0.13446E-06 3076 0.276E-03
43 F= -.39943220E+03 E0= -.39941891E+03 d E =-.283294E+00 mag= 29.2786
trial-energy change: -0.283294 1 .order -0.281948 -0.371792 -0.192104
step: 0.7028(harm= 0.7338) dis= 0.07231 next Energy= -399.527767 (dE=-0.379E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.393678663262E+03 0.39744E-01 -0.55825E+01 5120 0.147E+01 0.258E+00
RMM: 2 -0.393807571732E+03 -0.12891E+00 -0.11444E+00 5120 0.244E+00 0.204E+00
RMM: 3 -0.393845652769E+03 -0.38081E-01 -0.84952E-02 5133 0.102E+00 0.398E+00
RMM: 4 -0.393815333786E+03 0.30319E-01 -0.23242E-02 5162 0.473E-01 0.175E+00
RMM: 5 -0.393820428982E+03 -0.50952E-02 -0.17531E-02 5251 0.322E-01 0.175E+00
RMM: 6 -0.393816437083E+03 0.39919E-02 -0.15777E-02 5151 0.320E-01 0.153E+00
RMM: 7 -0.393822301514E+03 -0.58644E-02 -0.11198E-02 5223 0.263E-01 0.232E+00
RMM: 8 -0.393812779904E+03 0.95216E-02 -0.73031E-03 5184 0.219E-01 0.123E+00
RMM: 9 -0.393814112876E+03 -0.13330E-02 -0.38553E-03 5200 0.172E-01 0.697E-01
RMM: 10 -0.393813703372E+03 0.40950E-03 -0.10824E-03 5098 0.928E-02 0.350E-01
RMM: 11 -0.393813937308E+03 -0.23394E-03 -0.31958E-04 4917 0.484E-02 0.210E-01
RMM: 12 -0.393814314119E+03 -0.37681E-03 -0.11911E-04 4852 0.293E-02 0.887E-02
RMM: 13 -0.393814685176E+03 -0.37106E-03 -0.45050E-05 4411 0.160E-02 0.657E-02
RMM: 14 -0.393814790062E+03 -0.10489E-03 -0.18691E-05 3854 0.120E-02 0.477E-02
RMM: 15 -0.393814992924E+03 -0.20286E-03 -0.13003E-05 3581 0.898E-03 0.266E-02
RMM: 16 -0.393815144714E+03 -0.15179E-03 -0.79688E-06 3356 0.638E-03 0.182E-02
RMM: 17 -0.393815243533E+03 -0.98820E-04 -0.46419E-06 3303 0.510E-03 0.187E-02
RMM: 18 -0.393815308297E+03 -0.64763E-04 -0.30654E-06 3175 0.438E-03 0.191E-02
RMM: 19 -0.393815382309E+03 -0.74013E-04 -0.28532E-06 3190 0.370E-03 0.160E-02
RMM: 20 -0.393815493376E+03 -0.11107E-03 -0.52443E-06 3364 0.415E-03 0.901E-03
RMM: 21 -0.393815569993E+03 -0.76618E-04 -0.41238E-06 3364 0.335E-03 0.842E-03
RMM: 22 -0.393815612303E+03 -0.42310E-04 -0.21041E-06 3120 0.267E-03 0.648E-03
RMM: 23 -0.393815630251E+03 -0.17947E-04 -0.89617E-07 3027 0.216E-03 0.412E-03
RMM: 24 -0.393815638772E+03 -0.85213E-05 -0.47855E-07 2905 0.161E-03
44 F= -.39953044E+03 E0= -.39951789E+03 d E =-.381535E+00 mag= 29.3638
curvature: -0.67 expect dE=-0.725E+00 dE for cont linesearch -0.128E-03
trial: gam= 0.98308 g(F)= 0.108E+01 g(S)= 0.000E+00 ort = 0.192E-01 (trialstep = 0.275E+00)
search vector abs. value= 0.298E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.393917355660E+03 -0.10173E+00 -0.50081E+01 5120 0.139E+01 0.254E+00
RMM: 2 -0.394033447749E+03 -0.11609E+00 -0.96261E-01 5120 0.228E+00 0.239E+00
RMM: 3 -0.394048451540E+03 -0.15004E-01 -0.66485E-02 5175 0.873E-01 0.205E+00
RMM: 4 -0.394051167282E+03 -0.27157E-02 -0.18751E-02 5266 0.409E-01 0.244E+00
RMM: 5 -0.394050637025E+03 0.53026E-03 -0.16411E-02 5336 0.335E-01 0.270E+00
RMM: 6 -0.394051662399E+03 -0.10254E-02 -0.23639E-02 5126 0.378E-01 0.263E+00
RMM: 7 -0.394045866366E+03 0.57960E-02 -0.19392E-02 5240 0.356E-01 0.241E+00
RMM: 8 -0.394040929694E+03 0.49367E-02 -0.12036E-02 5146 0.294E-01 0.146E+00
RMM: 9 -0.394040137464E+03 0.79223E-03 -0.44814E-03 5227 0.179E-01 0.609E-01
RMM: 10 -0.394039981344E+03 0.15612E-03 -0.11031E-03 5111 0.932E-02 0.225E-01
RMM: 11 -0.394040564070E+03 -0.58273E-03 -0.24118E-04 4989 0.385E-02 0.153E-01
RMM: 12 -0.394040775453E+03 -0.21138E-03 -0.10363E-04 4794 0.270E-02 0.160E-01
RMM: 13 -0.394041010656E+03 -0.23520E-03 -0.86116E-05 4774 0.236E-02 0.116E-01
RMM: 14 -0.394041209772E+03 -0.19912E-03 -0.48165E-05 4303 0.178E-02 0.490E-02
RMM: 15 -0.394041537348E+03 -0.32758E-03 -0.22318E-05 3812 0.114E-02 0.511E-02
RMM: 16 -0.394041833509E+03 -0.29616E-03 -0.19038E-05 3729 0.107E-02 0.291E-02
RMM: 17 -0.394042031486E+03 -0.19798E-03 -0.11737E-05 3532 0.850E-03 0.289E-02
RMM: 18 -0.394042141632E+03 -0.11015E-03 -0.78584E-06 3396 0.724E-03 0.297E-02
RMM: 19 -0.394042238243E+03 -0.96611E-04 -0.84036E-06 3516 0.705E-03 0.149E-02
RMM: 20 -0.394042300066E+03 -0.61823E-04 -0.51609E-06 3343 0.512E-03 0.903E-03
RMM: 21 -0.394042328579E+03 -0.28513E-04 -0.20608E-06 3101 0.322E-03 0.761E-03
RMM: 22 -0.394042342615E+03 -0.14036E-04 -0.94933E-07 3105 0.226E-03 0.558E-03
RMM: 23 -0.394042352301E+03 -0.96852E-05 -0.64355E-07 2957 0.181E-03
45 F= -.39975836E+03 E0= -.39974736E+03 d E =-.227917E+00 mag= 29.4382
trial-energy change: -0.227917 1 .order -0.227941 -0.301583 -0.154298
step: 0.5626(harm= 0.5626) dis= 0.06561 next Energy= -399.839208 (dE=-0.309E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.393985596463E+03 0.56746E-01 -0.54949E+01 5120 0.145E+01 0.266E+00
RMM: 2 -0.394113908569E+03 -0.12831E+00 -0.10534E+00 5122 0.237E+00 0.256E+00
RMM: 3 -0.394143998448E+03 -0.30090E-01 -0.80965E-02 5172 0.965E-01 0.348E+00
RMM: 4 -0.394122627956E+03 0.21370E-01 -0.19494E-02 5207 0.432E-01 0.192E+00
RMM: 5 -0.394128077664E+03 -0.54497E-02 -0.17167E-02 5287 0.320E-01 0.189E+00
RMM: 6 -0.394125707205E+03 0.23705E-02 -0.21888E-02 5128 0.359E-01 0.181E+00
RMM: 7 -0.394135549442E+03 -0.98422E-02 -0.18248E-02 5192 0.329E-01 0.291E+00
RMM: 8 -0.394116798206E+03 0.18751E-01 -0.11308E-02 5189 0.281E-01 0.944E-01
RMM: 9 -0.394120944568E+03 -0.41464E-02 -0.32595E-03 5197 0.163E-01 0.539E-01
RMM: 10 -0.394120307378E+03 0.63719E-03 -0.90488E-04 5096 0.834E-02 0.201E-01
RMM: 11 -0.394120856937E+03 -0.54956E-03 -0.24434E-04 5067 0.396E-02 0.194E-01
RMM: 12 -0.394120976235E+03 -0.11930E-03 -0.10400E-04 4772 0.265E-02 0.141E-01
RMM: 13 -0.394121312298E+03 -0.33606E-03 -0.78425E-05 4826 0.211E-02 0.704E-02
RMM: 14 -0.394121430539E+03 -0.11824E-03 -0.26940E-05 3896 0.134E-02 0.307E-02
RMM: 15 -0.394121666572E+03 -0.23603E-03 -0.81601E-06 3401 0.767E-03 0.208E-02
RMM: 16 -0.394121809266E+03 -0.14269E-03 -0.49984E-06 3301 0.569E-03 0.238E-02
RMM: 17 -0.394121896208E+03 -0.86942E-04 -0.33743E-06 3263 0.483E-03 0.198E-02
RMM: 18 -0.394121981003E+03 -0.84795E-04 -0.21233E-06 3151 0.336E-03 0.196E-02
RMM: 19 -0.394122093443E+03 -0.11244E-03 -0.26728E-06 3279 0.330E-03 0.146E-02
RMM: 20 -0.394122230467E+03 -0.13702E-03 -0.48473E-06 3459 0.419E-03 0.107E-02
RMM: 21 -0.394122309729E+03 -0.79262E-04 -0.29153E-06 3291 0.334E-03 0.623E-03
RMM: 22 -0.394122333318E+03 -0.23590E-04 -0.84378E-07 3064 0.226E-03 0.501E-03
RMM: 23 -0.394122345675E+03 -0.12357E-04 -0.43344E-07 2790 0.154E-03 0.394E-03
RMM: 24 -0.394122358316E+03 -0.12641E-04 -0.33433E-07 2773 0.142E-03 0.335E-03
RMM: 25 -0.394122366045E+03 -0.77293E-05 -0.18756E-07 2401 0.116E-03
46 F= -.39983973E+03 E0= -.39982968E+03 d E =-.309288E+00 mag= 29.4910
curvature: -0.76 expect dE=-0.658E+00 dE for cont linesearch -0.552E-05
trial: gam= 0.77582 g(F)= 0.860E+00 g(S)= 0.000E+00 ort = 0.464E-02 (trialstep = 0.332E+00)
search vector abs. value= 0.266E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.394138429353E+03 -0.16071E-01 -0.64188E+01 5120 0.156E+01 0.308E+00
RMM: 2 -0.394311171405E+03 -0.17274E+00 -0.11764E+00 5120 0.246E+00 0.335E+00
RMM: 3 -0.394387737403E+03 -0.76566E-01 -0.13844E-01 5124 0.125E+00 0.602E+00
RMM: 4 -0.394307210344E+03 0.80527E-01 -0.42602E-02 5127 0.636E-01 0.181E+00
RMM: 5 -0.394324536620E+03 -0.17326E-01 -0.22344E-02 5302 0.395E-01 0.202E+00
RMM: 6 -0.394317943630E+03 0.65930E-02 -0.24460E-02 5120 0.385E-01 0.182E+00
RMM: 7 -0.394317342410E+03 0.60122E-03 -0.16330E-02 5212 0.326E-01 0.204E+00
RMM: 8 -0.394315072210E+03 0.22702E-02 -0.10859E-02 5164 0.266E-01 0.160E+00
RMM: 9 -0.394310446572E+03 0.46256E-02 -0.43869E-03 5229 0.189E-01 0.408E-01
RMM: 10 -0.394312643125E+03 -0.21966E-02 -0.98265E-04 5102 0.876E-02 0.478E-01
RMM: 11 -0.394312744882E+03 -0.10176E-03 -0.39754E-04 5000 0.540E-02 0.231E-01
RMM: 12 -0.394313664223E+03 -0.91934E-03 -0.15195E-04 4929 0.296E-02 0.765E-02
RMM: 13 -0.394314245298E+03 -0.58107E-03 -0.70835E-05 4707 0.215E-02 0.103E-01
RMM: 14 -0.394314512249E+03 -0.26695E-03 -0.31319E-05 4018 0.151E-02 0.340E-02
RMM: 15 -0.394314914841E+03 -0.40259E-03 -0.11381E-05 3551 0.884E-03 0.498E-02
RMM: 16 -0.394315249288E+03 -0.33445E-03 -0.72167E-06 3417 0.702E-03 0.207E-02
RMM: 17 -0.394315431449E+03 -0.18216E-03 -0.45318E-06 3321 0.507E-03 0.171E-02
RMM: 18 -0.394315593153E+03 -0.16170E-03 -0.30814E-06 3182 0.427E-03 0.132E-02
RMM: 19 -0.394315781548E+03 -0.18840E-03 -0.28292E-06 3230 0.334E-03 0.115E-02
RMM: 20 -0.394316024599E+03 -0.24305E-03 -0.36458E-06 3328 0.337E-03 0.821E-03
RMM: 21 -0.394316257270E+03 -0.23267E-03 -0.44315E-06 3476 0.342E-03 0.635E-03
RMM: 22 -0.394316368972E+03 -0.11170E-03 -0.19593E-06 3134 0.267E-03 0.450E-03
RMM: 23 -0.394316394858E+03 -0.25886E-04 -0.69521E-07 2862 0.204E-03 0.338E-03
RMM: 24 -0.394316422505E+03 -0.27647E-04 -0.47574E-07 2625 0.142E-03 0.284E-03
RMM: 25 -0.394316447766E+03 -0.25260E-04 -0.40143E-07 2667 0.140E-03 0.270E-03
RMM: 26 -0.394316462938E+03 -0.15172E-04 -0.24863E-07 2365 0.119E-03 0.263E-03
RMM: 27 -0.394316475552E+03 -0.12614E-04 -0.19075E-07 2294 0.113E-03 0.251E-03
RMM: 28 -0.394316483708E+03 -0.81559E-05 -0.14862E-07 2178 0.109E-03
47 F= -.40003775E+03 E0= -.40002824E+03 d E =-.198019E+00 mag= 29.4983
trial-energy change: -0.198019 1 .order -0.197538 -0.286946 -0.108131
step: 0.5282(harm= 0.5333) dis= 0.04605 next Energy= -400.069727 (dE=-0.230E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.394284755357E+03 0.31720E-01 -0.22313E+01 5120 0.918E+00 0.182E+00
RMM: 2 -0.394344939013E+03 -0.60184E-01 -0.40624E-01 5121 0.145E+00 0.208E+00
RMM: 3 -0.394370779632E+03 -0.25841E-01 -0.48446E-02 5123 0.729E-01 0.370E+00
RMM: 4 -0.394341867395E+03 0.28912E-01 -0.14661E-02 5128 0.374E-01 0.109E+00
RMM: 5 -0.394348262038E+03 -0.63946E-02 -0.76956E-03 5316 0.235E-01 0.114E+00
RMM: 6 -0.394346389349E+03 0.18727E-02 -0.83194E-03 5120 0.222E-01 0.105E+00
RMM: 7 -0.394345180851E+03 0.12085E-02 -0.56655E-03 5214 0.193E-01 0.105E+00
RMM: 8 -0.394345483496E+03 -0.30264E-03 -0.34280E-03 5150 0.147E-01 0.103E+00
RMM: 9 -0.394343349180E+03 0.21343E-02 -0.15204E-03 5150 0.111E-01 0.193E-01
RMM: 10 -0.394344467993E+03 -0.11188E-02 -0.31150E-04 4952 0.508E-02 0.225E-01
RMM: 11 -0.394344598568E+03 -0.13058E-03 -0.10718E-04 4778 0.281E-02 0.141E-01
RMM: 12 -0.394344939775E+03 -0.34121E-03 -0.46114E-05 4549 0.170E-02 0.392E-02
RMM: 13 -0.394345230460E+03 -0.29069E-03 -0.18501E-05 3774 0.111E-02 0.502E-02
RMM: 14 -0.394345341472E+03 -0.11101E-03 -0.99963E-06 3415 0.980E-03 0.188E-02
RMM: 15 -0.394345518136E+03 -0.17666E-03 -0.44065E-06 3303 0.504E-03 0.232E-02
RMM: 16 -0.394345660217E+03 -0.14208E-03 -0.21604E-06 3262 0.357E-03 0.102E-02
RMM: 17 -0.394345750259E+03 -0.90042E-04 -0.12186E-06 3002 0.214E-03 0.681E-03
RMM: 18 -0.394345813347E+03 -0.63088E-04 -0.59447E-07 2928 0.191E-03 0.624E-03
RMM: 19 -0.394345865264E+03 -0.51917E-04 -0.46991E-07 2825 0.168E-03 0.587E-03
RMM: 20 -0.394345976802E+03 -0.11154E-03 -0.10645E-06 3166 0.200E-03 0.440E-03
RMM: 21 -0.394346102698E+03 -0.12590E-03 -0.16139E-06 3167 0.208E-03 0.363E-03
RMM: 22 -0.394346147706E+03 -0.45007E-04 -0.59793E-07 2742 0.163E-03 0.309E-03
RMM: 23 -0.394346172561E+03 -0.24855E-04 -0.40087E-07 2605 0.135E-03 0.270E-03
RMM: 24 -0.394346189964E+03 -0.17403E-04 -0.24998E-07 2405 0.125E-03 0.248E-03
RMM: 25 -0.394346202267E+03 -0.12304E-04 -0.20232E-07 2327 0.114E-03 0.245E-03
RMM: 26 -0.394346210949E+03 -0.86815E-05 -0.15195E-07 2255 0.111E-03
48 F= -.40006978E+03 E0= -.40006034E+03 d E =-.230043E+00 mag= 29.4969
curvature: -0.82 expect dE=-0.500E+00 dE for cont linesearch -0.453E-07
trial: gam= 0.65358 g(F)= 0.609E+00 g(S)= 0.000E+00 ort =-0.383E-03 (trialstep = 0.372E+00)
search vector abs. value= 0.175E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.394328702247E+03 0.17500E-01 -0.56318E+01 5120 0.146E+01 0.293E+00
RMM: 2 -0.394486389375E+03 -0.15769E+00 -0.10681E+00 5121 0.234E+00 0.336E+00
RMM: 3 -0.394550495340E+03 -0.64106E-01 -0.11550E-01 5130 0.117E+00 0.539E+00
RMM: 4 -0.394485857044E+03 0.64638E-01 -0.33108E-02 5126 0.573E-01 0.192E+00
RMM: 5 -0.394501798056E+03 -0.15941E-01 -0.18034E-02 5344 0.353E-01 0.197E+00
RMM: 6 -0.394497327470E+03 0.44706E-02 -0.21670E-02 5120 0.358E-01 0.187E+00
RMM: 7 -0.394498258744E+03 -0.93127E-03 -0.16889E-02 5169 0.327E-01 0.212E+00
RMM: 8 -0.394495365935E+03 0.28928E-02 -0.10206E-02 5169 0.263E-01 0.155E+00
RMM: 9 -0.394490455459E+03 0.49105E-02 -0.41517E-03 5199 0.185E-01 0.260E-01
RMM: 10 -0.394492702236E+03 -0.22468E-02 -0.65929E-04 5126 0.719E-02 0.376E-01
RMM: 11 -0.394492700046E+03 0.21895E-05 -0.23439E-04 4916 0.419E-02 0.176E-01
RMM: 12 -0.394493046528E+03 -0.34648E-03 -0.97347E-05 4816 0.265E-02 0.798E-02
RMM: 13 -0.394493218265E+03 -0.17174E-03 -0.50211E-05 4180 0.182E-02 0.637E-02
RMM: 14 -0.394493402868E+03 -0.18460E-03 -0.22245E-05 3847 0.132E-02 0.464E-02
RMM: 15 -0.394493591224E+03 -0.18836E-03 -0.94635E-06 3433 0.815E-03 0.299E-02
RMM: 16 -0.394493725477E+03 -0.13425E-03 -0.62810E-06 3322 0.712E-03 0.218E-02
RMM: 17 -0.394493853579E+03 -0.12810E-03 -0.37557E-06 3289 0.470E-03 0.175E-02
RMM: 18 -0.394493931509E+03 -0.77930E-04 -0.18163E-06 3128 0.346E-03 0.921E-03
RMM: 19 -0.394493993630E+03 -0.62121E-04 -0.10216E-06 3041 0.225E-03 0.787E-03
RMM: 20 -0.394494110344E+03 -0.11671E-03 -0.13862E-06 3160 0.220E-03 0.930E-03
RMM: 21 -0.394494247222E+03 -0.13688E-03 -0.20645E-06 3264 0.253E-03 0.515E-03
RMM: 22 -0.394494325651E+03 -0.78428E-04 -0.13759E-06 3096 0.222E-03 0.489E-03
RMM: 23 -0.394494360590E+03 -0.34940E-04 -0.68639E-07 2853 0.177E-03 0.327E-03
RMM: 24 -0.394494397100E+03 -0.36510E-04 -0.73555E-07 2875 0.158E-03 0.292E-03
RMM: 25 -0.394494411467E+03 -0.14367E-04 -0.34178E-07 2561 0.141E-03 0.283E-03
RMM: 26 -0.394494422348E+03 -0.10880E-04 -0.22743E-07 2315 0.117E-03 0.277E-03
RMM: 27 -0.394494426463E+03 -0.41154E-05 -0.11757E-07 2181 0.113E-03
49 F= -.40021893E+03 E0= -.40020912E+03 d E =-.149159E+00 mag= 29.4496
trial-energy change: -0.149159 1 .order -0.149104 -0.226009 -0.072200
step: 0.5459(harm= 0.5459) dis= 0.03354 next Energy= -400.235825 (dE=-0.166E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.394474635805E+03 0.19787E-01 -0.12413E+01 5120 0.688E+00 0.137E+00
RMM: 2 -0.394508575459E+03 -0.33940E-01 -0.23303E-01 5120 0.109E+00 0.154E+00
RMM: 3 -0.394522476309E+03 -0.13901E-01 -0.24635E-02 5129 0.539E-01 0.255E+00
RMM: 4 -0.394508371476E+03 0.14105E-01 -0.70470E-03 5124 0.264E-01 0.915E-01
RMM: 5 -0.394512212440E+03 -0.38410E-02 -0.41009E-03 5349 0.170E-01 0.919E-01
RMM: 6 -0.394511020929E+03 0.11915E-02 -0.45657E-03 5120 0.166E-01 0.815E-01
RMM: 7 -0.394510720694E+03 0.30023E-03 -0.37486E-03 5170 0.156E-01 0.844E-01
RMM: 8 -0.394510981290E+03 -0.26060E-03 -0.19917E-03 5112 0.113E-01 0.856E-01
RMM: 9 -0.394509239806E+03 0.17415E-02 -0.97582E-04 5091 0.889E-02 0.861E-02
RMM: 10 -0.394510162097E+03 -0.92229E-03 -0.16219E-04 4858 0.369E-02 0.117E-01
RMM: 11 -0.394510233783E+03 -0.71686E-04 -0.33822E-05 4107 0.170E-02 0.771E-02
RMM: 12 -0.394510367744E+03 -0.13396E-03 -0.20328E-05 3765 0.131E-02 0.352E-02
RMM: 13 -0.394510430758E+03 -0.63015E-04 -0.10545E-05 3453 0.992E-03 0.290E-02
RMM: 14 -0.394510504875E+03 -0.74117E-04 -0.64068E-06 3264 0.680E-03 0.247E-02
RMM: 15 -0.394510556927E+03 -0.52052E-04 -0.29683E-06 3218 0.508E-03 0.137E-02
RMM: 16 -0.394510622442E+03 -0.65515E-04 -0.15904E-06 3112 0.310E-03 0.844E-03
RMM: 17 -0.394510649112E+03 -0.26670E-04 -0.65146E-07 2975 0.227E-03 0.858E-03
RMM: 18 -0.394510676451E+03 -0.27339E-04 -0.37673E-07 2740 0.152E-03 0.676E-03
RMM: 19 -0.394510706580E+03 -0.30129E-04 -0.28360E-07 2634 0.133E-03 0.426E-03
RMM: 20 -0.394510751780E+03 -0.45200E-04 -0.47570E-07 2828 0.138E-03 0.449E-03
RMM: 21 -0.394510792025E+03 -0.40245E-04 -0.46810E-07 2892 0.142E-03 0.354E-03
RMM: 22 -0.394510823140E+03 -0.31115E-04 -0.40682E-07 2707 0.132E-03 0.287E-03
RMM: 23 -0.394510838360E+03 -0.15220E-04 -0.22977E-07 2404 0.120E-03 0.286E-03
RMM: 24 -0.394510847090E+03 -0.87306E-05 -0.15366E-07 2258 0.111E-03
50 F= -.40023583E+03 E0= -.40022576E+03 d E =-.166056E+00 mag= 29.4259
curvature: -0.78 expect dE=-0.280E+00 dE for cont linesearch -0.890E-07
trial: gam= 0.56822 g(F)= 0.358E+00 g(S)= 0.000E+00 ort =-0.445E-03 (trialstep = 0.406E+00)
search vector abs. value= 0.921E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.394501229824E+03 0.96085E-02 -0.33498E+01 5120 0.113E+01 0.237E+00
RMM: 2 -0.394596571532E+03 -0.95342E-01 -0.64521E-01 5120 0.190E+00 0.231E+00
RMM: 3 -0.394645303244E+03 -0.48732E-01 -0.76392E-02 5124 0.907E-01 0.419E+00
RMM: 4 -0.394598919866E+03 0.46383E-01 -0.23861E-02 5127 0.479E-01 0.170E+00
RMM: 5 -0.394604231187E+03 -0.53113E-02 -0.93326E-03 5392 0.260E-01 0.129E+00
RMM: 6 -0.394602854580E+03 0.13766E-02 -0.95293E-03 5120 0.211E-01 0.101E+00
RMM: 7 -0.394608075639E+03 -0.52211E-02 -0.89498E-03 5152 0.228E-01 0.177E+00
RMM: 8 -0.394602315439E+03 0.57602E-02 -0.57538E-03 5187 0.191E-01 0.101E+00
RMM: 9 -0.394601732406E+03 0.58303E-03 -0.26910E-03 5183 0.146E-01 0.265E-01
RMM: 10 -0.394602248785E+03 -0.51638E-03 -0.38949E-04 5053 0.536E-02 0.108E-01
RMM: 11 -0.394602420773E+03 -0.17199E-03 -0.86762E-05 4849 0.238E-02 0.117E-01
RMM: 12 -0.394602461596E+03 -0.40822E-04 -0.45392E-05 4290 0.180E-02 0.123E-01
RMM: 13 -0.394602493846E+03 -0.32250E-04 -0.26555E-05 3954 0.148E-02 0.497E-02
RMM: 14 -0.394602531862E+03 -0.38017E-04 -0.15273E-05 3633 0.111E-02 0.329E-02
RMM: 15 -0.394602571731E+03 -0.39869E-04 -0.64950E-06 3281 0.741E-03 0.151E-02
RMM: 16 -0.394602606664E+03 -0.34933E-04 -0.29084E-06 3266 0.410E-03 0.168E-02
RMM: 17 -0.394602620695E+03 -0.14030E-04 -0.11821E-06 3142 0.297E-03 0.938E-03
RMM: 18 -0.394602634488E+03 -0.13793E-04 -0.78379E-07 2992 0.205E-03 0.883E-03
RMM: 19 -0.394602647384E+03 -0.12896E-04 -0.60404E-07 3017 0.203E-03 0.950E-03
RMM: 20 -0.394602666436E+03 -0.19052E-04 -0.76625E-07 3038 0.187E-03 0.793E-03
RMM: 21 -0.394602687252E+03 -0.20816E-04 -0.87645E-07 3061 0.173E-03 0.407E-03
RMM: 22 -0.394602700235E+03 -0.12982E-04 -0.41446E-07 2679 0.138E-03 0.412E-03
RMM: 23 -0.394602707899E+03 -0.76647E-05 -0.20688E-07 2378 0.120E-03
51 F= -.40032632E+03 E0= -.40031602E+03 d E =-.904919E-01 mag= 29.4375
trial-energy change: -0.090492 1 .order -0.091075 -0.145350 -0.036800
step: 0.5504(harm= 0.5441) dis= 0.02579 next Energy= -400.332820 (dE=-0.970E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.394596902005E+03 0.57982E-02 -0.42096E+00 5248 0.399E+00 0.841E-01
RMM: 2 -0.394608274162E+03 -0.11372E-01 -0.79943E-02 5120 0.666E-01 0.800E-01
RMM: 3 -0.394615710823E+03 -0.74367E-02 -0.95778E-03 5121 0.323E-01 0.171E+00
RMM: 4 -0.394608081196E+03 0.76296E-02 -0.29676E-03 5125 0.171E-01 0.495E-01
RMM: 5 -0.394609767880E+03 -0.16867E-02 -0.13942E-03 5350 0.995E-02 0.491E-01
RMM: 6 -0.394609216851E+03 0.55103E-03 -0.11824E-03 5120 0.745E-02 0.248E-01
RMM: 7 -0.394610471464E+03 -0.12546E-02 -0.97346E-04 5125 0.760E-02 0.738E-01
RMM: 8 -0.394608891941E+03 0.15795E-02 -0.63367E-04 5052 0.659E-02 0.205E-01
RMM: 9 -0.394609431450E+03 -0.53951E-03 -0.22630E-04 4820 0.442E-02 0.854E-02
RMM: 10 -0.394609501209E+03 -0.69760E-04 -0.31520E-05 4059 0.163E-02 0.477E-02
RMM: 11 -0.394609530980E+03 -0.29770E-04 -0.11441E-05 3521 0.107E-02 0.587E-02
RMM: 12 -0.394609544892E+03 -0.13912E-04 -0.71998E-06 3336 0.807E-03 0.235E-02
RMM: 13 -0.394609560633E+03 -0.15741E-04 -0.43641E-06 3227 0.617E-03 0.184E-02
RMM: 14 -0.394609573153E+03 -0.12520E-04 -0.23537E-06 3198 0.439E-03 0.965E-03
RMM: 15 -0.394609580826E+03 -0.76733E-05 -0.95278E-07 2948 0.292E-03
52 F= -.40033273E+03 E0= -.40032233E+03 d E =-.968937E-01 mag= 29.4392
curvature: -0.70 expect dE=-0.275E+00 dE for cont linesearch -0.106E-05
trial: gam= 1.09842 g(F)= 0.394E+00 g(S)= 0.000E+00 ort =-0.118E-02 (trialstep = 0.267E+00)
search vector abs. value= 0.150E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.394618318287E+03 -0.87451E-02 -0.23181E+01 5120 0.930E+00 0.201E+00
RMM: 2 -0.394686137528E+03 -0.67819E-01 -0.43008E-01 5120 0.156E+00 0.202E+00
RMM: 3 -0.394728902223E+03 -0.42765E-01 -0.55688E-02 5122 0.766E-01 0.419E+00
RMM: 4 -0.394686075265E+03 0.42827E-01 -0.18312E-02 5121 0.421E-01 0.127E+00
RMM: 5 -0.394692904427E+03 -0.68292E-02 -0.69528E-03 5341 0.224E-01 0.112E+00
RMM: 6 -0.394690898351E+03 0.20061E-02 -0.59338E-03 5120 0.169E-01 0.774E-01
RMM: 7 -0.394697361099E+03 -0.64627E-02 -0.61212E-03 5139 0.189E-01 0.187E+00
RMM: 8 -0.394689210948E+03 0.81502E-02 -0.41756E-03 5130 0.169E-01 0.623E-01
RMM: 9 -0.394691089809E+03 -0.18789E-02 -0.15543E-03 5146 0.113E-01 0.198E-01
RMM: 10 -0.394691530337E+03 -0.44053E-03 -0.18867E-04 5043 0.375E-02 0.112E-01
RMM: 11 -0.394691669865E+03 -0.13953E-03 -0.56240E-05 4523 0.213E-02 0.127E-01
RMM: 12 -0.394691788161E+03 -0.11830E-03 -0.36405E-05 4233 0.160E-02 0.628E-02
RMM: 13 -0.394691917370E+03 -0.12921E-03 -0.22138E-05 3848 0.125E-02 0.454E-02
RMM: 14 -0.394692014204E+03 -0.96835E-04 -0.13781E-05 3544 0.106E-02 0.279E-02
RMM: 15 -0.394692130937E+03 -0.11673E-03 -0.58203E-06 3303 0.648E-03 0.187E-02
RMM: 16 -0.394692206348E+03 -0.75411E-04 -0.26377E-06 3246 0.399E-03 0.133E-02
RMM: 17 -0.394692266194E+03 -0.59846E-04 -0.14175E-06 2968 0.279E-03 0.673E-03
RMM: 18 -0.394692333555E+03 -0.67361E-04 -0.12408E-06 3109 0.193E-03 0.673E-03
RMM: 19 -0.394692403718E+03 -0.70163E-04 -0.10516E-06 3045 0.195E-03 0.673E-03
RMM: 20 -0.394692434891E+03 -0.31173E-04 -0.56040E-07 2838 0.176E-03 0.532E-03
RMM: 21 -0.394692478855E+03 -0.43963E-04 -0.85121E-07 3045 0.168E-03 0.547E-03
RMM: 22 -0.394692506173E+03 -0.27319E-04 -0.53650E-07 2785 0.151E-03 0.437E-03
RMM: 23 -0.394692521733E+03 -0.15560E-04 -0.32227E-07 2492 0.124E-03 0.338E-03
RMM: 24 -0.394692535087E+03 -0.13354E-04 -0.32482E-07 2561 0.122E-03 0.285E-03
RMM: 25 -0.394692544979E+03 -0.98918E-05 -0.31787E-07 2609 0.123E-03
53 F= -.40041620E+03 E0= -.40040604E+03 d E =-.834782E-01 mag= 29.5084
trial-energy change: -0.083478 1 .order -0.083297 -0.104731 -0.061863
step: 0.6300(harm= 0.6517) dis= 0.03974 next Energy= -400.458778 (dE=-0.126E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.394598083892E+03 0.94451E-01 -0.42969E+01 5120 0.127E+01 0.273E+00
RMM: 2 -0.394728688862E+03 -0.13060E+00 -0.80480E-01 5120 0.214E+00 0.300E+00
RMM: 3 -0.394808814487E+03 -0.80126E-01 -0.11116E-01 5124 0.107E+00 0.598E+00
RMM: 4 -0.394724897409E+03 0.83917E-01 -0.34942E-02 5124 0.583E-01 0.170E+00
RMM: 5 -0.394736951006E+03 -0.12054E-01 -0.13169E-02 5327 0.308E-01 0.148E+00
RMM: 6 -0.394735040384E+03 0.19106E-02 -0.10676E-02 5124 0.228E-01 0.139E+00
RMM: 7 -0.394742469312E+03 -0.74289E-02 -0.10308E-02 5142 0.246E-01 0.240E+00
RMM: 8 -0.394730875242E+03 0.11594E-01 -0.72371E-03 5132 0.227E-01 0.771E-01
RMM: 9 -0.394733621869E+03 -0.27466E-02 -0.24475E-03 5143 0.142E-01 0.312E-01
RMM: 10 -0.394734449208E+03 -0.82734E-03 -0.41639E-04 5092 0.556E-02 0.338E-01
RMM: 11 -0.394734462864E+03 -0.13656E-04 -0.16552E-04 4889 0.359E-02 0.120E-01
RMM: 12 -0.394734788642E+03 -0.32578E-03 -0.84682E-05 4814 0.230E-02 0.928E-02
RMM: 13 -0.394734929384E+03 -0.14074E-03 -0.43865E-05 4135 0.162E-02 0.671E-02
RMM: 14 -0.394735119059E+03 -0.18968E-03 -0.23171E-05 3905 0.135E-02 0.368E-02
RMM: 15 -0.394735283841E+03 -0.16478E-03 -0.89249E-06 3338 0.805E-03 0.274E-02
RMM: 16 -0.394735380029E+03 -0.96188E-04 -0.48906E-06 3276 0.602E-03 0.242E-02
RMM: 17 -0.394735448598E+03 -0.68569E-04 -0.27760E-06 3187 0.432E-03 0.129E-02
RMM: 18 -0.394735540820E+03 -0.92222E-04 -0.20296E-06 3071 0.289E-03 0.930E-03
RMM: 19 -0.394735639404E+03 -0.98584E-04 -0.17606E-06 3180 0.243E-03 0.837E-03
RMM: 20 -0.394735715584E+03 -0.76180E-04 -0.12898E-06 2992 0.188E-03 0.668E-03
RMM: 21 -0.394735791778E+03 -0.76194E-04 -0.13325E-06 3139 0.190E-03 0.711E-03
RMM: 22 -0.394735832811E+03 -0.41033E-04 -0.73023E-07 2863 0.167E-03 0.588E-03
RMM: 23 -0.394735853536E+03 -0.20726E-04 -0.43255E-07 2695 0.144E-03 0.442E-03
RMM: 24 -0.394735886837E+03 -0.33301E-04 -0.80849E-07 2886 0.151E-03 0.279E-03
RMM: 25 -0.394735903509E+03 -0.16671E-04 -0.48136E-07 2906 0.144E-03 0.292E-03
RMM: 26 -0.394735909780E+03 -0.62712E-05 -0.21479E-07 2408 0.119E-03
54 F= -.40046032E+03 E0= -.40045040E+03 d E =-.127597E+00 mag= 29.5935
curvature: -1.24 expect dE=-0.319E+00 dE for cont linesearch -0.962E-04
trial: gam= 0.58649 g(F)= 0.256E+00 g(S)= 0.000E+00 ort = 0.108E-01 (trialstep = 0.339E+00)
search vector abs. value= 0.786E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.394739017451E+03 -0.31139E-02 -0.19266E+01 5120 0.841E+00 0.192E+00
RMM: 2 -0.394791400571E+03 -0.52383E-01 -0.35118E-01 5120 0.137E+00 0.132E+00
RMM: 3 -0.394809142837E+03 -0.17742E-01 -0.29746E-02 5126 0.595E-01 0.199E+00
RMM: 4 -0.394797894438E+03 0.11248E-01 -0.92550E-03 5175 0.289E-01 0.103E+00
RMM: 5 -0.394802768068E+03 -0.48736E-02 -0.50246E-03 5370 0.182E-01 0.175E+00
RMM: 6 -0.394796393619E+03 0.63744E-02 -0.59390E-03 5121 0.196E-01 0.105E+00
RMM: 7 -0.394797699300E+03 -0.13057E-02 -0.28954E-03 5144 0.146E-01 0.598E-01
RMM: 8 -0.394798965224E+03 -0.12659E-02 -0.16749E-03 5154 0.105E-01 0.567E-01
RMM: 9 -0.394798322861E+03 0.64236E-03 -0.67590E-04 5078 0.699E-02 0.156E-01
RMM: 10 -0.394798810822E+03 -0.48796E-03 -0.13211E-04 4832 0.312E-02 0.187E-01
RMM: 11 -0.394798881907E+03 -0.71085E-04 -0.46846E-05 4298 0.184E-02 0.101E-01
RMM: 12 -0.394799083780E+03 -0.20187E-03 -0.36952E-05 4166 0.172E-02 0.621E-02
RMM: 13 -0.394799344894E+03 -0.26111E-03 -0.26128E-05 3987 0.132E-02 0.597E-02
RMM: 14 -0.394799546062E+03 -0.20117E-03 -0.17271E-05 3808 0.118E-02 0.246E-02
RMM: 15 -0.394799691520E+03 -0.14546E-03 -0.80751E-06 3337 0.760E-03 0.281E-02
RMM: 16 -0.394799754088E+03 -0.62569E-04 -0.46075E-06 3258 0.634E-03 0.146E-02
RMM: 17 -0.394799840019E+03 -0.85930E-04 -0.20726E-06 3081 0.320E-03 0.932E-03
RMM: 18 -0.394799958109E+03 -0.11809E-03 -0.19624E-06 3180 0.263E-03 0.959E-03
RMM: 19 -0.394800058673E+03 -0.10056E-03 -0.16793E-06 3100 0.235E-03 0.621E-03
RMM: 20 -0.394800120197E+03 -0.61525E-04 -0.11052E-06 3013 0.190E-03 0.650E-03
RMM: 21 -0.394800167284E+03 -0.47087E-04 -0.88805E-07 3041 0.183E-03 0.507E-03
RMM: 22 -0.394800205336E+03 -0.38052E-04 -0.84540E-07 2979 0.174E-03 0.342E-03
RMM: 23 -0.394800227073E+03 -0.21737E-04 -0.61952E-07 2903 0.164E-03 0.272E-03
RMM: 24 -0.394800233982E+03 -0.69087E-05 -0.28560E-07 2597 0.135E-03
55 F= -.40052453E+03 E0= -.40051485E+03 d E =-.642046E-01 mag= 29.6848
trial-energy change: -0.064205 1 .order -0.064180 -0.089189 -0.039172
step: 0.6052(harm= 0.6052) dis= 0.02537 next Energy= -400.539843 (dE=-0.795E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.394778044674E+03 0.22182E-01 -0.11816E+01 5120 0.659E+00 0.150E+00
RMM: 2 -0.394809800779E+03 -0.31756E-01 -0.21490E-01 5121 0.106E+00 0.986E-01
RMM: 3 -0.394820244690E+03 -0.10444E-01 -0.17519E-02 5126 0.461E-01 0.143E+00
RMM: 4 -0.394813993761E+03 0.62509E-02 -0.54037E-03 5165 0.224E-01 0.649E-01
RMM: 5 -0.394818512377E+03 -0.45186E-02 -0.34885E-03 5298 0.152E-01 0.167E+00
RMM: 6 -0.394812873855E+03 0.56385E-02 -0.39715E-03 5122 0.158E-01 0.987E-01
RMM: 7 -0.394813698837E+03 -0.82498E-03 -0.21444E-03 5227 0.131E-01 0.431E-01
RMM: 8 -0.394814904307E+03 -0.12055E-02 -0.10781E-03 5121 0.845E-02 0.490E-01
RMM: 9 -0.394814419596E+03 0.48471E-03 -0.40010E-04 4930 0.549E-02 0.164E-01
RMM: 10 -0.394814730693E+03 -0.31110E-03 -0.10144E-04 4781 0.273E-02 0.171E-01
RMM: 11 -0.394814800517E+03 -0.69823E-04 -0.54233E-05 4336 0.197E-02 0.787E-02
RMM: 12 -0.394814946722E+03 -0.14621E-03 -0.22585E-05 3887 0.142E-02 0.397E-02
RMM: 13 -0.394815135663E+03 -0.18894E-03 -0.17090E-05 3805 0.106E-02 0.509E-02
RMM: 14 -0.394815259812E+03 -0.12415E-03 -0.10834E-05 3442 0.988E-03 0.178E-02
RMM: 15 -0.394815344984E+03 -0.85171E-04 -0.48006E-06 3269 0.563E-03 0.203E-02
RMM: 16 -0.394815382910E+03 -0.37926E-04 -0.26837E-06 3129 0.480E-03 0.129E-02
RMM: 17 -0.394815438030E+03 -0.55120E-04 -0.12984E-06 3026 0.267E-03 0.799E-03
RMM: 18 -0.394815534239E+03 -0.96209E-04 -0.16095E-06 3145 0.231E-03 0.792E-03
RMM: 19 -0.394815591412E+03 -0.57173E-04 -0.95498E-07 2998 0.195E-03 0.497E-03
RMM: 20 -0.394815634184E+03 -0.42773E-04 -0.76658E-07 2896 0.158E-03 0.478E-03
RMM: 21 -0.394815669226E+03 -0.35042E-04 -0.67234E-07 2984 0.159E-03 0.436E-03
RMM: 22 -0.394815692608E+03 -0.23382E-04 -0.54745E-07 2810 0.152E-03 0.299E-03
RMM: 23 -0.394815702295E+03 -0.96863E-05 -0.30374E-07 2656 0.134E-03
56 F= -.40053991E+03 E0= -.40053032E+03 d E =-.795867E-01 mag= 29.7550
curvature: -0.91 expect dE=-0.241E+00 dE for cont linesearch -0.279E-07
trial: gam= 1.06862 g(F)= 0.267E+00 g(S)= 0.000E+00 ort = 0.156E-03 (trialstep = 0.265E+00)
search vector abs. value= 0.116E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.394817640313E+03 -0.19477E-02 -0.18144E+01 5120 0.832E+00 0.167E+00
RMM: 2 -0.394866922444E+03 -0.49282E-01 -0.34302E-01 5120 0.138E+00 0.156E+00
RMM: 3 -0.394884336717E+03 -0.17414E-01 -0.34738E-02 5161 0.611E-01 0.223E+00
RMM: 4 -0.394869256355E+03 0.15080E-01 -0.98635E-03 5131 0.309E-01 0.795E-01
RMM: 5 -0.394873760647E+03 -0.45043E-02 -0.41694E-03 5326 0.175E-01 0.155E+00
RMM: 6 -0.394872522367E+03 0.12383E-02 -0.53545E-03 5120 0.170E-01 0.152E+00
RMM: 7 -0.394869600121E+03 0.29222E-02 -0.43418E-03 5213 0.170E-01 0.102E+00
RMM: 8 -0.394872480921E+03 -0.28808E-02 -0.37354E-03 5128 0.168E-01 0.995E-01
RMM: 9 -0.394870217503E+03 0.22634E-02 -0.13397E-03 5167 0.106E-01 0.223E-01
RMM: 10 -0.394870927548E+03 -0.71004E-03 -0.28883E-04 4883 0.464E-02 0.303E-01
RMM: 11 -0.394870918605E+03 0.89425E-05 -0.94763E-05 4809 0.280E-02
57 F= -.40059414E+03 E0= -.40058428E+03 d E =-.542340E-01 mag= 29.7922
trial-energy change: -0.054234 1 .order -0.054426 -0.070687 -0.038165
step: 0.6032(harm= 0.5759) dis= 0.02828 next Energy= -400.618101 (dE=-0.782E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.394808032115E+03 0.62895E-01 -0.29578E+01 5120 0.106E+01 0.214E+00
RMM: 2 -0.394891039120E+03 -0.83007E-01 -0.56367E-01 5120 0.178E+00 0.209E+00
RMM: 3 -0.394924828001E+03 -0.33789E-01 -0.61895E-02 5147 0.807E-01 0.348E+00
RMM: 4 -0.394893045917E+03 0.31782E-01 -0.16835E-02 5124 0.408E-01 0.140E+00
RMM: 5 -0.394897122304E+03 -0.40764E-02 -0.51967E-03 5412 0.197E-01 0.137E+00
RMM: 6 -0.394903359188E+03 -0.62369E-02 -0.86884E-03 5120 0.232E-01 0.238E+00
RMM: 7 -0.394893873551E+03 0.94856E-02 -0.79935E-03 5253 0.225E-01 0.141E+00
RMM: 8 -0.394897356405E+03 -0.34829E-02 -0.63071E-03 5142 0.213E-01 0.137E+00
RMM: 9 -0.394895076235E+03 0.22802E-02 -0.26643E-03 5221 0.152E-01 0.447E-01
RMM: 10 -0.394895855806E+03 -0.77957E-03 -0.77785E-04 5098 0.797E-02 0.226E-01
RMM: 11 -0.394896155755E+03 -0.29995E-03 -0.13915E-04 4837 0.337E-02 0.947E-02
RMM: 12 -0.394896318104E+03 -0.16235E-03 -0.69392E-05 4359 0.219E-02 0.107E-01
RMM: 13 -0.394896488875E+03 -0.17077E-03 -0.55451E-05 4514 0.188E-02 0.602E-02
RMM: 14 -0.394896624344E+03 -0.13547E-03 -0.19943E-05 3818 0.124E-02 0.343E-02
RMM: 15 -0.394896717381E+03 -0.93037E-04 -0.85469E-06 3375 0.863E-03 0.361E-02
RMM: 16 -0.394896760163E+03 -0.42783E-04 -0.47512E-06 3246 0.641E-03 0.156E-02
RMM: 17 -0.394896861946E+03 -0.10178E-03 -0.29604E-06 3261 0.381E-03 0.161E-02
RMM: 18 -0.394896979943E+03 -0.11800E-03 -0.28742E-06 3279 0.344E-03 0.105E-02
RMM: 19 -0.394897066961E+03 -0.87018E-04 -0.22414E-06 3149 0.284E-03 0.762E-03
RMM: 20 -0.394897104842E+03 -0.37882E-04 -0.91048E-07 2927 0.193E-03 0.591E-03
RMM: 21 -0.394897162700E+03 -0.57858E-04 -0.13624E-06 3095 0.193E-03 0.471E-03
RMM: 22 -0.394897212379E+03 -0.49678E-04 -0.14958E-06 3231 0.227E-03 0.543E-03
RMM: 23 -0.394897223389E+03 -0.11010E-04 -0.54138E-07 2871 0.188E-03 0.405E-03
RMM: 24 -0.394897231337E+03 -0.79475E-05 -0.25904E-07 2267 0.114E-03
58 F= -.40061919E+03 E0= -.40060876E+03 d E =-.792851E-01 mag= 29.8728
curvature: -1.25 expect dE=-0.338E+00 dE for cont linesearch -0.654E-05
trial: gam= 0.99275 g(F)= 0.271E+00 g(S)= 0.000E+00 ort =-0.247E-02 (trialstep = 0.274E+00)
search vector abs. value= 0.141E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.394885171454E+03 0.12052E-01 -0.23171E+01 5120 0.935E+00 0.183E+00
RMM: 2 -0.394954215402E+03 -0.69044E-01 -0.44679E-01 5122 0.162E+00 0.215E+00
RMM: 3 -0.394986190666E+03 -0.31975E-01 -0.66374E-02 5175 0.786E-01 0.362E+00
RMM: 4 -0.394947455183E+03 0.38735E-01 -0.17135E-02 5121 0.407E-01 0.994E-01
RMM: 5 -0.394952772687E+03 -0.53175E-02 -0.53834E-03 5391 0.193E-01 0.140E+00
RMM: 6 -0.394954854803E+03 -0.20821E-02 -0.50563E-03 5120 0.173E-01 0.190E+00
RMM: 7 -0.394947954801E+03 0.69000E-02 -0.57894E-03 5224 0.196E-01 0.450E-01
RMM: 8 -0.394952930620E+03 -0.49758E-02 -0.35999E-03 5161 0.160E-01 0.913E-01
RMM: 9 -0.394950424092E+03 0.25065E-02 -0.12630E-03 5136 0.980E-02 0.258E-01
RMM: 10 -0.394951102551E+03 -0.67846E-03 -0.30956E-04 4895 0.473E-02 0.325E-01
RMM: 11 -0.394951052161E+03 0.50391E-04 -0.11093E-04 4828 0.301E-02 0.663E-02
RMM: 12 -0.394951240056E+03 -0.18790E-03 -0.44106E-05 4262 0.177E-02 0.875E-02
RMM: 13 -0.394951319000E+03 -0.78944E-04 -0.34567E-05 4066 0.161E-02 0.444E-02
RMM: 14 -0.394951417459E+03 -0.98459E-04 -0.13668E-05 3621 0.107E-02 0.369E-02
RMM: 15 -0.394951454720E+03 -0.37260E-04 -0.58838E-06 3243 0.742E-03 0.285E-02
RMM: 16 -0.394951492266E+03 -0.37546E-04 -0.28059E-06 3205 0.479E-03 0.130E-02
RMM: 17 -0.394951549059E+03 -0.56792E-04 -0.16235E-06 3078 0.275E-03 0.821E-03
RMM: 18 -0.394951618664E+03 -0.69606E-04 -0.15233E-06 3189 0.241E-03 0.644E-03
RMM: 19 -0.394951661445E+03 -0.42781E-04 -0.84389E-07 3007 0.196E-03 0.533E-03
RMM: 20 -0.394951682870E+03 -0.21425E-04 -0.37012E-07 2559 0.130E-03 0.390E-03
RMM: 21 -0.394951715047E+03 -0.32177E-04 -0.51680E-07 2799 0.137E-03 0.349E-03
RMM: 22 -0.394951747297E+03 -0.32250E-04 -0.72576E-07 2996 0.152E-03 0.369E-03
RMM: 23 -0.394951766311E+03 -0.19013E-04 -0.49871E-07 2876 0.146E-03 0.324E-03
RMM: 24 -0.394951773842E+03 -0.75313E-05 -0.23754E-07 2522 0.128E-03
59 F= -.40067411E+03 E0= -.40066344E+03 d E =-.549152E-01 mag= 29.9171
trial-energy change: -0.054915 1 .order -0.054833 -0.073502 -0.036164
step: 0.5394(harm= 0.5394) dis= 0.02994 next Energy= -400.691540 (dE=-0.723E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.394906194441E+03 0.45572E-01 -0.21736E+01 5120 0.906E+00 0.177E+00
RMM: 2 -0.394971670899E+03 -0.65476E-01 -0.41933E-01 5122 0.156E+00 0.214E+00
RMM: 3 -0.395000537827E+03 -0.28867E-01 -0.63194E-02 5172 0.764E-01 0.344E+00
RMM: 4 -0.394964066587E+03 0.36471E-01 -0.16071E-02 5121 0.394E-01 0.822E-01
RMM: 5 -0.394970813542E+03 -0.67470E-02 -0.51868E-03 5354 0.187E-01 0.157E+00
RMM: 6 -0.394970307770E+03 0.50577E-03 -0.50772E-03 5120 0.176E-01 0.172E+00
RMM: 7 -0.394965893993E+03 0.44138E-02 -0.54658E-03 5252 0.195E-01 0.458E-01
RMM: 8 -0.394969835102E+03 -0.39411E-02 -0.29869E-03 5142 0.146E-01 0.925E-01
RMM: 9 -0.394967593549E+03 0.22416E-02 -0.10220E-03 5111 0.903E-02 0.285E-01
RMM: 10 -0.394968123251E+03 -0.52970E-03 -0.30547E-04 4869 0.467E-02 0.264E-01
RMM: 11 -0.394968137207E+03 -0.13956E-04 -0.95768E-05 4803 0.281E-02 0.587E-02
RMM: 12 -0.394968306837E+03 -0.16963E-03 -0.42809E-05 4183 0.175E-02 0.964E-02
RMM: 13 -0.394968367699E+03 -0.60862E-04 -0.31884E-05 4036 0.157E-02 0.349E-02
RMM: 14 -0.394968454010E+03 -0.86311E-04 -0.10913E-05 3449 0.962E-03 0.415E-02
RMM: 15 -0.394968475107E+03 -0.21097E-04 -0.54171E-06 3228 0.727E-03 0.217E-02
RMM: 16 -0.394968518106E+03 -0.42999E-04 -0.20188E-06 3196 0.375E-03 0.112E-02
RMM: 17 -0.394968562893E+03 -0.44788E-04 -0.12701E-06 2989 0.270E-03 0.779E-03
RMM: 18 -0.394968622969E+03 -0.60076E-04 -0.14732E-06 3229 0.248E-03 0.656E-03
RMM: 19 -0.394968653875E+03 -0.30906E-04 -0.72288E-07 2965 0.199E-03 0.540E-03
RMM: 20 -0.394968672782E+03 -0.18907E-04 -0.36468E-07 2527 0.132E-03 0.374E-03
RMM: 21 -0.394968701199E+03 -0.28417E-04 -0.47432E-07 2736 0.131E-03 0.378E-03
RMM: 22 -0.394968730251E+03 -0.29052E-04 -0.74951E-07 3033 0.149E-03 0.381E-03
RMM: 23 -0.394968745733E+03 -0.15483E-04 -0.40480E-07 2822 0.136E-03 0.302E-03
RMM: 24 -0.394968749378E+03 -0.36450E-05 -0.11043E-07 2183 0.110E-03
60 F= -.40069139E+03 E0= -.40068055E+03 d E =-.721995E-01 mag= 29.9549
curvature: -1.42 expect dE=-0.331E+00 dE for cont linesearch -0.505E-05
trial: gam= 0.82278 g(F)= 0.233E+00 g(S)= 0.000E+00 ort =-0.224E-02 (trialstep = 0.327E+00)
search vector abs. value= 0.119E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.394955550319E+03 0.13195E-01 -0.26811E+01 5120 0.994E+00 0.195E+00
RMM: 2 -0.395034802431E+03 -0.79252E-01 -0.49289E-01 5120 0.167E+00 0.234E+00
RMM: 3 -0.395070698663E+03 -0.35896E-01 -0.75061E-02 5158 0.846E-01 0.366E+00
RMM: 4 -0.395026558095E+03 0.44141E-01 -0.22228E-02 5121 0.452E-01 0.660E-01
RMM: 5 -0.395032648112E+03 -0.60900E-02 -0.59640E-03 5278 0.197E-01 0.894E-01
RMM: 6 -0.395031714502E+03 0.93361E-03 -0.39885E-03 5128 0.150E-01 0.838E-01
RMM: 7 -0.395032199358E+03 -0.48486E-03 -0.27215E-03 5232 0.130E-01 0.966E-01
RMM: 8 -0.395031186572E+03 0.10128E-02 -0.12315E-03 5126 0.928E-02 0.461E-01
RMM: 9 -0.395031135498E+03 0.51075E-04 -0.57700E-04 5019 0.624E-02 0.255E-01
RMM: 10 -0.395031523454E+03 -0.38796E-03 -0.23545E-04 4803 0.398E-02 0.452E-01
RMM: 11 -0.395030988673E+03 0.53478E-03 -0.17748E-04 4816 0.383E-02 0.764E-02
RMM: 12 -0.395031509332E+03 -0.52066E-03 -0.86525E-05 4768 0.275E-02 0.866E-02
RMM: 13 -0.395031666013E+03 -0.15668E-03 -0.35147E-05 4087 0.162E-02 0.527E-02
RMM: 14 -0.395031828083E+03 -0.16207E-03 -0.18200E-05 3795 0.120E-02 0.334E-02
RMM: 15 -0.395031877098E+03 -0.49015E-04 -0.62191E-06 3271 0.771E-03 0.296E-02
RMM: 16 -0.395031942352E+03 -0.65254E-04 -0.27760E-06 3209 0.481E-03 0.122E-02
RMM: 17 -0.395032051446E+03 -0.10909E-03 -0.18091E-06 3064 0.285E-03 0.933E-03
RMM: 18 -0.395032156493E+03 -0.10505E-03 -0.15216E-06 3230 0.265E-03 0.842E-03
RMM: 19 -0.395032201791E+03 -0.45298E-04 -0.62237E-07 2894 0.180E-03 0.513E-03
RMM: 20 -0.395032254171E+03 -0.52381E-04 -0.47856E-07 2626 0.137E-03 0.459E-03
RMM: 21 -0.395032332010E+03 -0.77838E-04 -0.92618E-07 3091 0.167E-03 0.388E-03
RMM: 22 -0.395032379267E+03 -0.47258E-04 -0.62313E-07 2905 0.151E-03 0.305E-03
RMM: 23 -0.395032402479E+03 -0.23211E-04 -0.36403E-07 2708 0.137E-03 0.304E-03
RMM: 24 -0.395032414024E+03 -0.11546E-04 -0.19562E-07 2367 0.117E-03 0.248E-03
RMM: 25 -0.395032419944E+03 -0.59195E-05 -0.87661E-08 1944 0.105E-03
61 F= -.40075421E+03 E0= -.40074334E+03 d E =-.628136E-01 mag= 29.9968
trial-energy change: -0.062814 1 .order -0.062726 -0.075680 -0.049773
step: 0.9555(harm= 0.9555) dis= 0.04430 next Energy= -400.801931 (dE=-0.111E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.394793929263E+03 0.23848E+00 -0.98978E+01 5120 0.191E+01 0.378E+00
RMM: 2 -0.395109095296E+03 -0.31517E+00 -0.18745E+00 5120 0.327E+00 0.538E+00
RMM: 3 -0.395209289355E+03 -0.10019E+00 -0.28186E-01 5161 0.165E+00 0.725E+00
RMM: 4 -0.395069981959E+03 0.13931E+00 -0.80116E-02 5120 0.868E-01 0.197E+00
RMM: 5 -0.395084803559E+03 -0.14822E-01 -0.18127E-02 5429 0.362E-01 0.202E+00
RMM: 6 -0.395103138603E+03 -0.18335E-01 -0.21130E-02 5123 0.351E-01 0.404E+00
RMM: 7 -0.395062886678E+03 0.40252E-01 -0.20311E-02 5249 0.383E-01 0.957E-01
RMM: 8 -0.395086496278E+03 -0.23610E-01 -0.15781E-02 5161 0.323E-01 0.186E+00
RMM: 9 -0.395075163016E+03 0.11333E-01 -0.72284E-03 5190 0.219E-01 0.343E-01
RMM: 10 -0.395078309817E+03 -0.31468E-02 -0.10751E-03 5142 0.902E-02 0.475E-01
RMM: 11 -0.395078176436E+03 0.13338E-03 -0.27783E-04 4937 0.457E-02 0.224E-01
RMM: 12 -0.395078900985E+03 -0.72455E-03 -0.14157E-04 4893 0.312E-02 0.140E-01
RMM: 13 -0.395079398371E+03 -0.49739E-03 -0.12599E-04 4815 0.270E-02 0.135E-01
RMM: 14 -0.395079687557E+03 -0.28919E-03 -0.76001E-05 4554 0.219E-02 0.748E-02
RMM: 15 -0.395079953512E+03 -0.26596E-03 -0.21999E-05 3925 0.131E-02 0.542E-02
RMM: 16 -0.395080076146E+03 -0.12263E-03 -0.10325E-05 3474 0.937E-03 0.439E-02
RMM: 17 -0.395080319364E+03 -0.24322E-03 -0.74847E-06 3332 0.707E-03 0.161E-02
RMM: 18 -0.395080584886E+03 -0.26552E-03 -0.58827E-06 3349 0.454E-03 0.126E-02
RMM: 19 -0.395080734877E+03 -0.14999E-03 -0.23504E-06 3146 0.312E-03 0.940E-03
RMM: 20 -0.395080861680E+03 -0.12680E-03 -0.15030E-06 3074 0.229E-03 0.736E-03
RMM: 21 -0.395080992392E+03 -0.13071E-03 -0.14019E-06 3076 0.210E-03 0.646E-03
RMM: 22 -0.395081152437E+03 -0.16005E-03 -0.21254E-06 3198 0.229E-03 0.611E-03
RMM: 23 -0.395081257979E+03 -0.10554E-03 -0.16890E-06 3105 0.220E-03 0.453E-03
RMM: 24 -0.395081305223E+03 -0.47245E-04 -0.94894E-07 3005 0.203E-03 0.365E-03
RMM: 25 -0.395081325089E+03 -0.19866E-04 -0.49188E-07 2721 0.154E-03 0.300E-03
RMM: 26 -0.395081335835E+03 -0.10746E-04 -0.22717E-07 2355 0.125E-03 0.263E-03
RMM: 27 -0.395081344225E+03 -0.83900E-05 -0.14436E-07 2091 0.111E-03
62 F= -.40080074E+03 E0= -.40078840E+03 d E =-.109349E+00 mag= 30.0873
curvature: -2.45 expect dE=-0.140E+01 dE for cont linesearch -0.460E-04
trial: gam= 2.40679 g(F)= 0.570E+00 g(S)= 0.000E+00 ort =-0.472E-02 (trialstep = 0.724E-01)
search vector abs. value= 0.742E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.395097021067E+03 -0.15685E-01 -0.83271E+00 5120 0.555E+00 0.107E+00
RMM: 2 -0.395118740949E+03 -0.21720E-01 -0.14923E-01 5120 0.905E-01 0.918E-01
RMM: 3 -0.395131045258E+03 -0.12304E-01 -0.18160E-02 5173 0.429E-01 0.188E+00
RMM: 4 -0.395118862498E+03 0.12183E-01 -0.59834E-03 5120 0.236E-01 0.486E-01
RMM: 5 -0.395120655633E+03 -0.17931E-02 -0.10861E-03 5433 0.928E-02 0.426E-01
RMM: 6 -0.395121879506E+03 -0.12239E-02 -0.12381E-03 5120 0.814E-02 0.105E+00
RMM: 7 -0.395119130027E+03 0.27495E-02 -0.11686E-03 5157 0.919E-02 0.298E-01
RMM: 8 -0.395121165324E+03 -0.20353E-02 -0.10321E-03 5150 0.880E-02 0.516E-01
RMM: 9 -0.395120364031E+03 0.80129E-03 -0.40726E-04 5043 0.554E-02 0.153E-01
RMM: 10 -0.395120699960E+03 -0.33593E-03 -0.12754E-04 4794 0.302E-02 0.200E-01
RMM: 11 -0.395120648264E+03 0.51697E-04 -0.38779E-05 4063 0.187E-02 0.436E-02
RMM: 12 -0.395120757432E+03 -0.10917E-03 -0.99753E-06 3459 0.925E-03 0.390E-02
RMM: 13 -0.395120836296E+03 -0.78863E-04 -0.97129E-06 3429 0.875E-03 0.294E-02
RMM: 14 -0.395120913059E+03 -0.76763E-04 -0.54228E-06 3274 0.653E-03 0.202E-02
RMM: 15 -0.395120942379E+03 -0.29320E-04 -0.18981E-06 3195 0.402E-03 0.155E-02
RMM: 16 -0.395120958778E+03 -0.16399E-04 -0.85245E-07 2876 0.269E-03 0.104E-02
RMM: 17 -0.395120995599E+03 -0.36822E-04 -0.49108E-07 2888 0.179E-03 0.524E-03
RMM: 18 -0.395121037406E+03 -0.41807E-04 -0.44247E-07 2778 0.144E-03 0.511E-03
RMM: 19 -0.395121057055E+03 -0.19649E-04 -0.17456E-07 2452 0.119E-03 0.369E-03
RMM: 20 -0.395121078113E+03 -0.21058E-04 -0.15241E-07 2253 0.110E-03 0.353E-03
RMM: 21 -0.395121102567E+03 -0.24454E-04 -0.36465E-07 2680 0.123E-03 0.327E-03
RMM: 22 -0.395121119723E+03 -0.17156E-04 -0.19722E-07 2436 0.115E-03 0.262E-03
RMM: 23 -0.395121129510E+03 -0.97878E-05 -0.19245E-07 2281 0.111E-03
63 F= -.40083856E+03 E0= -.40082571E+03 d E =-.378182E-01 mag= 30.1180
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.037818 1 .order -0.037833 -0.040421 -0.035244
step: 0.2896(harm= 0.5654) dis= 0.03529 next Energy= -400.958556 (dE=-0.158E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.394990381441E+03 0.13074E+00 -0.74952E+01 5120 0.167E+01 0.324E+00
RMM: 2 -0.395200411528E+03 -0.21003E+00 -0.13844E+00 5120 0.279E+00 0.321E+00
RMM: 3 -0.395300053377E+03 -0.99642E-01 -0.18072E-01 5192 0.133E+00 0.553E+00
RMM: 4 -0.395201988947E+03 0.98064E-01 -0.56127E-02 5122 0.719E-01 0.220E+00
RMM: 5 -0.395206667999E+03 -0.46791E-02 -0.81700E-03 5464 0.260E-01 0.105E+00
RMM: 6 -0.395213290767E+03 -0.66228E-02 -0.10350E-02 5122 0.229E-01 0.196E+00
RMM: 7 -0.395207358284E+03 0.59325E-02 -0.79906E-03 5186 0.223E-01 0.169E+00
RMM: 8 -0.395211585307E+03 -0.42270E-02 -0.10109E-02 5164 0.263E-01 0.181E+00
RMM: 9 -0.395205383181E+03 0.62021E-02 -0.58977E-03 5237 0.210E-01 0.328E-01
RMM: 10 -0.395208033018E+03 -0.26498E-02 -0.90809E-04 5104 0.871E-02 0.357E-01
RMM: 11 -0.395207898192E+03 0.13483E-03 -0.19205E-04 4844 0.398E-02 0.153E-01
RMM: 12 -0.395208291955E+03 -0.39376E-03 -0.62359E-05 4749 0.210E-02 0.147E-01
RMM: 13 -0.395208724234E+03 -0.43228E-03 -0.60339E-05 4807 0.190E-02 0.546E-02
RMM: 14 -0.395209222294E+03 -0.49806E-03 -0.23034E-05 3912 0.110E-02 0.398E-02
RMM: 15 -0.395209471640E+03 -0.24935E-03 -0.97006E-06 3399 0.869E-03 0.346E-02
RMM: 16 -0.395209570662E+03 -0.99021E-04 -0.55194E-06 3277 0.691E-03 0.282E-02
RMM: 17 -0.395209751000E+03 -0.18034E-03 -0.37754E-06 3270 0.482E-03 0.145E-02
RMM: 18 -0.395209969700E+03 -0.21870E-03 -0.35012E-06 3260 0.415E-03 0.149E-02
RMM: 19 -0.395210099175E+03 -0.12947E-03 -0.21016E-06 3103 0.330E-03 0.116E-02
RMM: 20 -0.395210207222E+03 -0.10805E-03 -0.14948E-06 3072 0.232E-03 0.773E-03
RMM: 21 -0.395210329175E+03 -0.12195E-03 -0.14358E-06 3094 0.207E-03 0.744E-03
RMM: 22 -0.395210463460E+03 -0.13428E-03 -0.20908E-06 3290 0.240E-03 0.754E-03
RMM: 23 -0.395210502835E+03 -0.39375E-04 -0.77761E-07 2960 0.201E-03 0.347E-03
RMM: 24 -0.395210522876E+03 -0.20041E-04 -0.47790E-07 2712 0.151E-03 0.329E-03
RMM: 25 -0.395210533524E+03 -0.10648E-04 -0.26354E-07 2634 0.137E-03 0.268E-03
RMM: 26 -0.395210538993E+03 -0.54688E-05 -0.10124E-07 2144 0.106E-03
64 F= -.40092148E+03 E0= -.40090725E+03 d E =-.120735E+00 mag= 30.2258
curvature: -2.58 expect dE=-0.780E+00 dE for cont linesearch -0.271E-01
ZBRENT: increasing intervall
opt : 0.7241 next Energy= -400.952718 (dE=-0.152E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.394344823682E+03 0.86571E+00 -0.30007E+02 5120 0.335E+01 0.671E+00
RMM: 2 -0.395300142366E+03 -0.95532E+00 -0.59454E+00 5120 0.578E+00 0.858E+00
RMM: 3 -0.395603628763E+03 -0.30349E+00 -0.85883E-01 5178 0.288E+00 0.120E+01
RMM: 4 -0.395219178755E+03 0.38445E+00 -0.24947E-01 5126 0.149E+00 0.373E+00
RMM: 5 -0.395272385612E+03 -0.53207E-01 -0.50759E-02 5424 0.634E-01 0.378E+00
RMM: 6 -0.395272215146E+03 0.17047E-03 -0.45603E-02 5123 0.532E-01 0.383E+00
RMM: 7 -0.395264666857E+03 0.75483E-02 -0.35112E-02 5199 0.481E-01 0.348E+00
RMM: 8 -0.395253930246E+03 0.10737E-01 -0.37956E-02 5159 0.520E-01 0.278E+00
RMM: 9 -0.395247522876E+03 0.64074E-02 -0.15759E-02 5227 0.334E-01 0.151E+00
RMM: 10 -0.395245381611E+03 0.21413E-02 -0.58469E-03 5162 0.188E-01 0.925E-01
RMM: 11 -0.395247057925E+03 -0.16763E-02 -0.28548E-03 5148 0.134E-01 0.104E+00
RMM: 12 -0.395245527166E+03 0.15308E-02 -0.17896E-03 5145 0.115E-01 0.397E-01
RMM: 13 -0.395247744655E+03 -0.22175E-02 -0.79402E-04 5103 0.737E-02 0.449E-01
RMM: 14 -0.395248751728E+03 -0.10071E-02 -0.38822E-04 4995 0.535E-02 0.409E-01
RMM: 15 -0.395251439381E+03 -0.26877E-02 -0.23273E-04 4964 0.347E-02 0.824E-02
RMM: 16 -0.395254025990E+03 -0.25866E-02 -0.12904E-04 4856 0.235E-02 0.128E-01
RMM: 17 -0.395255224180E+03 -0.11982E-02 -0.51058E-05 4570 0.169E-02 0.489E-02
RMM: 18 -0.395256229767E+03 -0.10056E-02 -0.23166E-05 3988 0.101E-02 0.426E-02
RMM: 19 -0.395256970898E+03 -0.74113E-03 -0.13639E-05 3510 0.840E-03 0.306E-02
RMM: 20 -0.395257406271E+03 -0.43537E-03 -0.10191E-05 3477 0.774E-03 0.328E-02
RMM: 21 -0.395258111450E+03 -0.70518E-03 -0.15208E-05 3664 0.658E-03 0.303E-02
RMM: 22 -0.395258436633E+03 -0.32518E-03 -0.61386E-06 3380 0.482E-03 0.195E-02
RMM: 23 -0.395258637721E+03 -0.20109E-03 -0.38283E-06 3220 0.393E-03 0.196E-02
RMM: 24 -0.395258765766E+03 -0.12805E-03 -0.23873E-06 3207 0.309E-03 0.123E-02
RMM: 25 -0.395258879168E+03 -0.11340E-03 -0.19841E-06 3131 0.266E-03 0.471E-03
RMM: 26 -0.395258962190E+03 -0.83022E-04 -0.16405E-06 3208 0.254E-03 0.720E-03
RMM: 27 -0.395259004348E+03 -0.42158E-04 -0.10768E-06 3012 0.211E-03 0.387E-03
RMM: 28 -0.395259024814E+03 -0.20467E-04 -0.61228E-07 2788 0.175E-03 0.313E-03
RMM: 29 -0.395259035508E+03 -0.10693E-04 -0.41160E-07 2766 0.147E-03 0.302E-03
RMM: 30 -0.395259037762E+03 -0.22545E-05 -0.15193E-07 2359 0.120E-03
65 F= -.40095780E+03 E0= -.40094198E+03 d E =-.157055E+00 mag= 30.4938
curvature: -2.97 expect dE=-0.272E+01 dE for cont linesearch -0.466E-02
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.6030 next Energy= -400.964329 (dE=-0.164E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.395193797099E+03 0.65238E-01 -0.23319E+01 5120 0.930E+00 0.188E+00
RMM: 2 -0.395262316587E+03 -0.68519E-01 -0.42459E-01 5120 0.153E+00 0.287E+00
RMM: 3 -0.395282664220E+03 -0.20348E-01 -0.53339E-02 5153 0.748E-01 0.325E+00
RMM: 4 -0.395260891184E+03 0.21773E-01 -0.16483E-02 5132 0.383E-01 0.118E+00
RMM: 5 -0.395261682492E+03 -0.79131E-03 -0.42874E-03 5443 0.183E-01 0.905E-01
RMM: 6 -0.395264695482E+03 -0.30130E-02 -0.30390E-03 5135 0.138E-01 0.172E+00
RMM: 7 -0.395258525345E+03 0.61701E-02 -0.34222E-03 5204 0.161E-01 0.753E-01
RMM: 8 -0.395262021628E+03 -0.34963E-02 -0.35637E-03 5186 0.157E-01 0.786E-01
RMM: 9 -0.395260030015E+03 0.19916E-02 -0.18587E-03 5199 0.112E-01 0.367E-01
RMM: 10 -0.395260761472E+03 -0.73146E-03 -0.34623E-04 5013 0.497E-02 0.339E-01
RMM: 11 -0.395260815407E+03 -0.53934E-04 -0.12337E-04 4688 0.290E-02 0.113E-01
RMM: 12 -0.395261060580E+03 -0.24517E-03 -0.44898E-05 4227 0.185E-02 0.853E-02
RMM: 13 -0.395261334526E+03 -0.27395E-03 -0.24058E-05 3843 0.136E-02 0.508E-02
RMM: 14 -0.395261606269E+03 -0.27174E-03 -0.14848E-05 3561 0.991E-03 0.297E-02
RMM: 15 -0.395261955149E+03 -0.34888E-03 -0.14997E-05 3604 0.885E-03 0.238E-02
RMM: 16 -0.395262060332E+03 -0.10518E-03 -0.61745E-06 3290 0.718E-03 0.217E-02
RMM: 17 -0.395262181489E+03 -0.12116E-03 -0.32889E-06 3237 0.456E-03 0.127E-02
RMM: 18 -0.395262301312E+03 -0.11982E-03 -0.18750E-06 3046 0.288E-03 0.124E-02
RMM: 19 -0.395262427169E+03 -0.12586E-03 -0.18228E-06 3162 0.243E-03 0.715E-03
RMM: 20 -0.395262539036E+03 -0.11187E-03 -0.16197E-06 3047 0.217E-03 0.510E-03
RMM: 21 -0.395262610897E+03 -0.71861E-04 -0.12051E-06 3032 0.200E-03 0.451E-03
RMM: 22 -0.395262661486E+03 -0.50589E-04 -0.98100E-07 2858 0.181E-03 0.440E-03
RMM: 23 -0.395262691951E+03 -0.30465E-04 -0.77456E-07 2902 0.175E-03 0.265E-03
RMM: 24 -0.395262700086E+03 -0.81347E-05 -0.30971E-07 2449 0.143E-03
66 F= -.40096444E+03 E0= -.40094888E+03 d E =-.163692E+00 mag= 30.4145
curvature: -4.16 expect dE=-0.264E+01 dE for cont linesearch -0.144E-05
trial: gam= 1.07201 g(F)= 0.635E+00 g(S)= 0.000E+00 ort =-0.160E-02 (trialstep = 0.145E+00)
search vector abs. value= 0.916E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.395233857651E+03 0.28834E-01 -0.40755E+01 5120 0.122E+01 0.248E+00
RMM: 2 -0.395365596844E+03 -0.13174E+00 -0.76500E-01 5120 0.209E+00 0.405E+00
RMM: 3 -0.395386435315E+03 -0.20838E-01 -0.10886E-01 5146 0.105E+00 0.480E+00
RMM: 4 -0.395346399003E+03 0.40036E-01 -0.23908E-02 5127 0.474E-01 0.150E+00
RMM: 5 -0.395347903403E+03 -0.15044E-02 -0.71835E-03 5421 0.237E-01 0.818E-01
RMM: 6 -0.395350844841E+03 -0.29414E-02 -0.43162E-03 5127 0.163E-01 0.167E+00
RMM: 7 -0.395346871993E+03 0.39728E-02 -0.30967E-03 5234 0.150E-01 0.124E+00
RMM: 8 -0.395348887100E+03 -0.20151E-02 -0.30880E-03 5133 0.147E-01 0.911E-01
RMM: 9 -0.395348595090E+03 0.29201E-03 -0.26101E-03 5227 0.129E-01 0.335E-01
RMM: 10 -0.395349983980E+03 -0.13889E-02 -0.76193E-04 5133 0.691E-02 0.330E-01
RMM: 11 -0.395350070736E+03 -0.86756E-04 -0.23459E-04 4855 0.398E-02 0.279E-01
RMM: 12 -0.395350204541E+03 -0.13381E-03 -0.10628E-04 4732 0.278E-02 0.936E-02
RMM: 13 -0.395350517663E+03 -0.31312E-03 -0.35113E-05 4078 0.164E-02 0.688E-02
RMM: 14 -0.395350741830E+03 -0.22417E-03 -0.22833E-05 3884 0.132E-02 0.468E-02
RMM: 15 -0.395351147174E+03 -0.40534E-03 -0.13881E-05 3566 0.958E-03 0.348E-02
RMM: 16 -0.395351328739E+03 -0.18157E-03 -0.66685E-06 3296 0.722E-03 0.294E-02
RMM: 17 -0.395351650384E+03 -0.32164E-03 -0.63271E-06 3354 0.564E-03 0.185E-02
RMM: 18 -0.395351860140E+03 -0.20976E-03 -0.37203E-06 3273 0.392E-03 0.136E-02
RMM: 19 -0.395351985088E+03 -0.12495E-03 -0.18316E-06 3020 0.260E-03 0.105E-02
RMM: 20 -0.395352106802E+03 -0.12171E-03 -0.13117E-06 3086 0.219E-03 0.651E-03
RMM: 21 -0.395352303204E+03 -0.19640E-03 -0.28024E-06 3265 0.255E-03 0.528E-03
RMM: 22 -0.395352434279E+03 -0.13107E-03 -0.25459E-06 3218 0.253E-03 0.601E-03
RMM: 23 -0.395352463093E+03 -0.28815E-04 -0.83795E-07 2968 0.219E-03 0.416E-03
RMM: 24 -0.395352477837E+03 -0.14744E-04 -0.47840E-07 2659 0.141E-03 0.274E-03
RMM: 25 -0.395352488301E+03 -0.10464E-04 -0.31259E-07 2689 0.136E-03 0.244E-03
RMM: 26 -0.395352491678E+03 -0.33769E-05 -0.12739E-07 2225 0.110E-03
67 F= -.40105083E+03 E0= -.40103494E+03 d E =-.863917E-01 mag= 30.5443
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.086392 1 .order -0.086387 -0.091655 -0.081118
step: 0.5785(harm= 1.2581) dis= 0.09560 next Energy= -401.363077 (dE=-0.399E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.394419758647E+03 0.93273E+00 -0.36713E+02 5120 0.369E+01 0.757E+00
RMM: 2 -0.395772523869E+03 -0.13528E+01 -0.75275E+00 5120 0.653E+00 0.133E+01
RMM: 3 -0.395929039879E+03 -0.15652E+00 -0.12536E+00 5136 0.349E+00 0.106E+01
RMM: 4 -0.395629445835E+03 0.29959E+00 -0.24063E-01 5165 0.147E+00 0.588E+00
RMM: 5 -0.395551507140E+03 0.77939E-01 -0.79834E-02 5409 0.757E-01 0.482E+00
RMM: 6 -0.395501693489E+03 0.49814E-01 -0.50778E-02 5155 0.553E-01 0.303E+00
RMM: 7 -0.395499911236E+03 0.17823E-02 -0.33213E-02 5196 0.451E-01 0.195E+00
RMM: 8 -0.395511744946E+03 -0.11834E-01 -0.24852E-02 5206 0.388E-01 0.292E+00
RMM: 9 -0.395516077391E+03 -0.43324E-02 -0.11123E-02 5215 0.273E-01 0.287E+00
RMM: 10 -0.395522419768E+03 -0.63424E-02 -0.12876E-02 5166 0.309E-01 0.153E+00
RMM: 11 -0.395534335005E+03 -0.11915E-01 -0.11571E-02 5190 0.277E-01 0.144E+00
RMM: 12 -0.395535448876E+03 -0.11139E-02 -0.82321E-03 5156 0.227E-01 0.101E+00
RMM: 13 -0.395537681188E+03 -0.22323E-02 -0.45343E-03 5198 0.167E-01 0.839E-01
RMM: 14 -0.395540229917E+03 -0.25487E-02 -0.15952E-03 5155 0.969E-02 0.419E-01
RMM: 15 -0.395543568836E+03 -0.33389E-02 -0.43661E-04 5098 0.497E-02 0.136E-01
RMM: 16 -0.395544808063E+03 -0.12392E-02 -0.18140E-04 4828 0.343E-02 0.171E-01
RMM: 17 -0.395545951528E+03 -0.11435E-02 -0.95254E-05 4797 0.238E-02 0.152E-01
RMM: 18 -0.395547447744E+03 -0.14962E-02 -0.63702E-05 4677 0.154E-02 0.571E-02
RMM: 19 -0.395548732330E+03 -0.12846E-02 -0.25998E-05 4089 0.105E-02 0.354E-02
RMM: 20 -0.395549750128E+03 -0.10178E-02 -0.20880E-05 3795 0.835E-03 0.276E-02
RMM: 21 -0.395550664260E+03 -0.91413E-03 -0.18824E-05 3817 0.725E-03 0.235E-02
RMM: 22 -0.395551139374E+03 -0.47511E-03 -0.98703E-06 3424 0.587E-03 0.149E-02
RMM: 23 -0.395551570746E+03 -0.43137E-03 -0.10936E-05 3477 0.562E-03 0.926E-03
RMM: 24 -0.395551759202E+03 -0.18846E-03 -0.51529E-06 3331 0.455E-03 0.770E-03
RMM: 25 -0.395551879143E+03 -0.11994E-03 -0.39323E-06 3229 0.363E-03 0.592E-03
RMM: 26 -0.395551921179E+03 -0.42036E-04 -0.18263E-06 3117 0.300E-03 0.372E-03
RMM: 27 -0.395551942736E+03 -0.21557E-04 -0.10973E-06 2975 0.215E-03 0.344E-03
RMM: 28 -0.395551951017E+03 -0.82804E-05 -0.52103E-07 2844 0.175E-03
68 F= -.40124396E+03 E0= -.40122952E+03 d E =-.279523E+00 mag= 30.9754
curvature: -5.70 expect dE=-0.390E+01 dE for cont linesearch -0.633E-01
ZBRENT: increasing intervall
opt : 1.4463 next Energy= -401.310537 (dE=-0.346E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.389430473339E+03 0.61215E+01 -0.14769E+03 5120 0.750E+01 0.159E+01
RMM: 2 -0.396171950370E+03 -0.67415E+01 -0.38581E+01 5120 0.138E+01 0.214E+01
RMM: 3 -0.397646857217E+03 -0.14749E+01 -0.46854E+00 5121 0.673E+00 0.273E+01
RMM: 4 -0.395427234989E+03 0.22196E+01 -0.14131E+00 5155 0.351E+00 0.684E+00
RMM: 5 -0.395581987703E+03 -0.15475E+00 -0.34238E-01 5291 0.153E+00 0.959E+00
RMM: 6 -0.395421146551E+03 0.16084E+00 -0.16111E-01 5126 0.103E+00 0.431E+00
RMM: 7 -0.395507590340E+03 -0.86444E-01 -0.15718E-01 5200 0.103E+00 0.708E+00
RMM: 8 -0.395380264565E+03 0.12733E+00 -0.16223E-01 5169 0.998E-01 0.400E+00
RMM: 9 -0.395345399861E+03 0.34865E-01 -0.91016E-02 5229 0.738E-01 0.311E+00
RMM: 10 -0.395330047709E+03 0.15352E-01 -0.40283E-02 5149 0.515E-01 0.223E+00
RMM: 11 -0.395334272238E+03 -0.42245E-02 -0.13766E-02 5211 0.296E-01 0.143E+00
RMM: 12 -0.395346740953E+03 -0.12469E-01 -0.79195E-03 5167 0.219E-01 0.139E+00
RMM: 13 -0.395361323390E+03 -0.14582E-01 -0.48918E-03 5211 0.174E-01 0.708E-01
RMM: 14 -0.395376111725E+03 -0.14788E-01 -0.23882E-03 5166 0.119E-01 0.446E-01
RMM: 15 -0.395394794117E+03 -0.18682E-01 -0.14213E-03 5169 0.856E-02 0.464E-01
RMM: 16 -0.395402115368E+03 -0.73213E-02 -0.78173E-04 5100 0.686E-02 0.341E-01
RMM: 17 -0.395419616858E+03 -0.17501E-01 -0.63602E-04 5121 0.550E-02 0.133E-01
RMM: 18 -0.395435574538E+03 -0.15958E-01 -0.44709E-04 4958 0.337E-02 0.126E-01
RMM: 19 -0.395443911122E+03 -0.83366E-02 -0.17263E-04 4798 0.211E-02 0.691E-02
RMM: 20 -0.395453502934E+03 -0.95918E-02 -0.19460E-04 4800 0.203E-02 0.710E-02
RMM: 21 -0.395461905031E+03 -0.84021E-02 -0.23978E-04 4810 0.203E-02 0.518E-02
RMM: 22 -0.395465876754E+03 -0.39717E-02 -0.15597E-04 4709 0.162E-02 0.293E-02
RMM: 23 -0.395466826871E+03 -0.95012E-03 -0.33218E-05 4024 0.882E-03 0.194E-02
RMM: 24 -0.395467412617E+03 -0.58575E-03 -0.17842E-05 3679 0.665E-03 0.135E-02
RMM: 25 -0.395467636661E+03 -0.22404E-03 -0.65708E-06 3422 0.516E-03 0.108E-02
RMM: 26 -0.395467764315E+03 -0.12765E-03 -0.42614E-06 3343 0.407E-03 0.686E-03
RMM: 27 -0.395467837997E+03 -0.73682E-04 -0.26877E-06 3135 0.329E-03 0.610E-03
RMM: 28 -0.395467863758E+03 -0.25761E-04 -0.12630E-06 3159 0.239E-03 0.414E-03
RMM: 29 -0.395467889014E+03 -0.25256E-04 -0.96794E-07 2975 0.197E-03 0.435E-03
RMM: 30 -0.395467896868E+03 -0.78539E-05 -0.42446E-07 2762 0.163E-03
69 F= -.40098596E+03 E0= -.40097508E+03 d E =-.215291E-01 mag= 31.9993
curvature: -6.00 expect dE=-0.228E+02 dE for cont linesearch -0.887E+00
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.7652 next Energy= -401.273711 (dE=-0.309E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.392295038086E+03 0.31729E+01 -0.91193E+02 5120 0.586E+01 0.124E+01
RMM: 2 -0.395486062291E+03 -0.31910E+01 -0.20511E+01 5122 0.101E+01 0.111E+01
RMM: 3 -0.396941687022E+03 -0.14556E+01 -0.24356E+00 5121 0.513E+00 0.220E+01
RMM: 4 -0.395518473344E+03 0.14232E+01 -0.71368E-01 5141 0.257E+00 0.649E+00
RMM: 5 -0.395606384116E+03 -0.87911E-01 -0.23324E-01 5348 0.128E+00 0.698E+00
RMM: 6 -0.395496790011E+03 0.10959E+00 -0.15049E-01 5129 0.937E-01 0.432E+00
RMM: 7 -0.395510195997E+03 -0.13406E-01 -0.13580E-01 5207 0.924E-01 0.414E+00
RMM: 8 -0.395518919634E+03 -0.87236E-02 -0.98857E-02 5147 0.778E-01 0.429E+00
RMM: 9 -0.395500662061E+03 0.18258E-01 -0.36627E-02 5216 0.512E-01 0.211E+00
RMM: 10 -0.395517834215E+03 -0.17172E-01 -0.14361E-02 5158 0.330E-01 0.171E+00
RMM: 11 -0.395527078810E+03 -0.92446E-02 -0.73428E-03 5186 0.230E-01 0.123E+00
RMM: 12 -0.395537436332E+03 -0.10358E-01 -0.41421E-03 5177 0.172E-01 0.634E-01
RMM: 13 -0.395546024495E+03 -0.85882E-02 -0.19103E-03 5142 0.115E-01 0.429E-01
RMM: 14 -0.395561847976E+03 -0.15823E-01 -0.96686E-04 5129 0.694E-02 0.214E-01
RMM: 15 -0.395569068815E+03 -0.72208E-02 -0.47496E-04 5065 0.531E-02 0.207E-01
RMM: 16 -0.395576770937E+03 -0.77021E-02 -0.26164E-04 4910 0.362E-02 0.127E-01
RMM: 17 -0.395584774753E+03 -0.80038E-02 -0.16852E-04 4767 0.210E-02 0.785E-02
RMM: 18 -0.395589737716E+03 -0.49630E-02 -0.91642E-05 4582 0.162E-02 0.666E-02
RMM: 19 -0.395594392150E+03 -0.46544E-02 -0.10068E-04 4585 0.146E-02 0.572E-02
RMM: 20 -0.395598332464E+03 -0.39403E-02 -0.12807E-04 4706 0.150E-02 0.274E-02
RMM: 21 -0.395600294473E+03 -0.19620E-02 -0.88167E-05 4376 0.129E-02 0.217E-02
RMM: 22 -0.395600900189E+03 -0.60572E-03 -0.25989E-05 3956 0.811E-03 0.126E-02
RMM: 23 -0.395601313462E+03 -0.41327E-03 -0.17936E-05 3820 0.616E-03 0.890E-03
RMM: 24 -0.395601445874E+03 -0.13241E-03 -0.61873E-06 3485 0.506E-03 0.548E-03
RMM: 25 -0.395601483669E+03 -0.37795E-04 -0.33644E-06 3208 0.357E-03 0.477E-03
RMM: 26 -0.395601494356E+03 -0.10687E-04 -0.13374E-06 3062 0.270E-03 0.295E-03
RMM: 27 -0.395601500610E+03 -0.62541E-05 -0.67430E-07 2784 0.169E-03
70 F= -.40129135E+03 E0= -.40127836E+03 d E =-.326919E+00 mag= 31.1886
curvature: -0.20 expect dE=-0.196E+00 dE for cont linesearch -0.744E-03
ZBRENT: interpolating
opt : 0.9851 next Energy= -401.314354 (dE=-0.350E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.395331078462E+03 0.27042E+00 -0.94684E+01 5120 0.187E+01 0.387E+00
RMM: 2 -0.395631522684E+03 -0.30044E+00 -0.18322E+00 5120 0.320E+00 0.595E+00
RMM: 3 -0.395760102348E+03 -0.12858E+00 -0.30900E-01 5143 0.173E+00 0.634E+00
RMM: 4 -0.395634862784E+03 0.12524E+00 -0.64994E-02 5142 0.779E-01 0.304E+00
RMM: 5 -0.395615107778E+03 0.19755E-01 -0.23267E-02 5350 0.393E-01 0.238E+00
RMM: 6 -0.395604102899E+03 0.11005E-01 -0.13620E-02 5171 0.280E-01 0.120E+00
RMM: 7 -0.395609903871E+03 -0.58010E-02 -0.12844E-02 5189 0.276E-01 0.182E+00
RMM: 8 -0.395600986940E+03 0.89169E-02 -0.87870E-03 5182 0.242E-01 0.114E+00
RMM: 9 -0.395604445532E+03 -0.34586E-02 -0.54695E-03 5194 0.193E-01 0.146E+00
RMM: 10 -0.395603362485E+03 0.10830E-02 -0.36105E-03 5188 0.164E-01 0.414E-01
RMM: 11 -0.395609035962E+03 -0.56735E-02 -0.12861E-03 5183 0.965E-02 0.278E-01
RMM: 12 -0.395610887452E+03 -0.18515E-02 -0.50712E-04 4981 0.577E-02 0.300E-01
RMM: 13 -0.395613856288E+03 -0.29688E-02 -0.28048E-04 4904 0.431E-02 0.170E-01
RMM: 14 -0.395615044541E+03 -0.11883E-02 -0.12406E-04 4748 0.291E-02 0.122E-01
RMM: 15 -0.395616691311E+03 -0.16468E-02 -0.88666E-05 4548 0.239E-02 0.118E-01
RMM: 16 -0.395617944694E+03 -0.12534E-02 -0.41187E-05 4183 0.166E-02 0.474E-02
RMM: 17 -0.395619439533E+03 -0.14948E-02 -0.23307E-05 3965 0.865E-03 0.412E-02
RMM: 18 -0.395621054517E+03 -0.16150E-02 -0.28029E-05 4078 0.806E-03 0.226E-02
RMM: 19 -0.395622389043E+03 -0.13345E-02 -0.30599E-05 4091 0.789E-03 0.155E-02
RMM: 20 -0.395623012658E+03 -0.62362E-03 -0.13060E-05 3523 0.605E-03 0.121E-02
RMM: 21 -0.395623399307E+03 -0.38665E-03 -0.84905E-06 3412 0.492E-03 0.845E-03
RMM: 22 -0.395623603611E+03 -0.20430E-03 -0.44443E-06 3288 0.409E-03 0.728E-03
RMM: 23 -0.395623790642E+03 -0.18703E-03 -0.52567E-06 3412 0.364E-03 0.637E-03
RMM: 24 -0.395623846323E+03 -0.55681E-04 -0.20996E-06 3034 0.309E-03 0.348E-03
RMM: 25 -0.395623862391E+03 -0.16068E-04 -0.10148E-06 3020 0.223E-03 0.289E-03
RMM: 26 -0.395623869216E+03 -0.68246E-05 -0.49030E-07 2841 0.167E-03
71 F= -.40130864E+03 E0= -.40129630E+03 d E =-.344207E+00 mag= 31.5432
curvature: -6.22 expect dE=-0.925E+01 dE for cont linesearch -0.167E-02
trial: gam= 2.12191 g(F)= 0.149E+01 g(S)= 0.000E+00 ort =-0.496E-01 (trialstep = 0.674E-01)
search vector abs. value= 0.425E+02
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.395592277521E+03 0.31585E-01 -0.40815E+01 5120 0.122E+01 0.254E+00
RMM: 2 -0.395698903434E+03 -0.10663E+00 -0.77983E-01 5121 0.206E+00 0.177E+00
RMM: 3 -0.395751186815E+03 -0.52283E-01 -0.78133E-02 5154 0.898E-01 0.403E+00
RMM: 4 -0.395697902668E+03 0.53284E-01 -0.27853E-02 5125 0.496E-01 0.857E-01
RMM: 5 -0.395704042750E+03 -0.61401E-02 -0.12545E-02 5274 0.276E-01 0.144E+00
RMM: 6 -0.395695187638E+03 0.88551E-02 -0.79006E-03 5130 0.225E-01 0.127E+00
RMM: 7 -0.395692476209E+03 0.27114E-02 -0.57211E-03 5226 0.197E-01 0.976E-01
RMM: 8 -0.395691961933E+03 0.51428E-03 -0.32944E-03 5157 0.156E-01 0.591E-01
RMM: 9 -0.395694027085E+03 -0.20652E-02 -0.12511E-03 5112 0.942E-02 0.508E-01
RMM: 10 -0.395695448039E+03 -0.14210E-02 -0.50103E-04 5009 0.602E-02 0.212E-01
RMM: 11 -0.395698775902E+03 -0.33279E-02 -0.18798E-04 4815 0.337E-02 0.148E-01
RMM: 12 -0.395701153415E+03 -0.23775E-02 -0.13815E-04 4814 0.284E-02 0.143E-01
RMM: 13 -0.395703621579E+03 -0.24682E-02 -0.91155E-05 4737 0.232E-02 0.941E-02
RMM: 14 -0.395706098201E+03 -0.24766E-02 -0.66762E-05 4274 0.183E-02 0.704E-02
RMM: 15 -0.395707646972E+03 -0.15488E-02 -0.42156E-05 4211 0.152E-02 0.917E-02
RMM: 16 -0.395708373987E+03 -0.72702E-03 -0.20989E-05 3941 0.121E-02 0.288E-02
RMM: 17 -0.395709802398E+03 -0.14284E-02 -0.20087E-05 3835 0.714E-03 0.214E-02
RMM: 18 -0.395711616798E+03 -0.18144E-02 -0.38602E-05 4161 0.849E-03 0.198E-02
RMM: 19 -0.395712743898E+03 -0.11271E-02 -0.33765E-05 4159 0.778E-03 0.995E-03
RMM: 20 -0.395713056430E+03 -0.31253E-03 -0.85250E-06 3436 0.511E-03 0.770E-03
RMM: 21 -0.395713172945E+03 -0.11651E-03 -0.39662E-06 3331 0.364E-03 0.654E-03
RMM: 22 -0.395713257728E+03 -0.84783E-04 -0.26978E-06 3204 0.316E-03 0.482E-03
RMM: 23 -0.395713286219E+03 -0.28491E-04 -0.13752E-06 3157 0.245E-03 0.297E-03
RMM: 24 -0.395713293640E+03 -0.74210E-05 -0.60211E-07 2799 0.182E-03
72 F= -.40139023E+03 E0= -.40137889E+03 d E =-.815844E-01 mag= 31.8760
trial-energy change: -0.081584 1 .order -0.079739 -0.093033 -0.066446
step: 0.1537(harm= 0.2357) dis= 0.05808 next Energy= -401.436688 (dE=-0.128E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.395587478560E+03 0.12581E+00 -0.67187E+01 5120 0.157E+01 0.334E+00
RMM: 2 -0.395779687394E+03 -0.19221E+00 -0.13033E+00 5123 0.265E+00 0.290E+00
RMM: 3 -0.395896998449E+03 -0.11731E+00 -0.16594E-01 5150 0.130E+00 0.713E+00
RMM: 4 -0.395775046053E+03 0.12195E+00 -0.68418E-02 5121 0.784E-01 0.269E+00
RMM: 5 -0.395788644060E+03 -0.13598E-01 -0.30551E-02 5317 0.484E-01 0.182E+00
RMM: 6 -0.395785479361E+03 0.31647E-02 -0.13136E-02 5136 0.275E-01 0.117E+00
RMM: 7 -0.395786941214E+03 -0.14619E-02 -0.12340E-02 5140 0.278E-01 0.147E+00
RMM: 8 -0.395783879640E+03 0.30616E-02 -0.60673E-03 5239 0.208E-01 0.856E-01
RMM: 9 -0.395783426599E+03 0.45304E-03 -0.25203E-03 5138 0.138E-01 0.301E-01
RMM: 10 -0.395784345704E+03 -0.91911E-03 -0.61617E-04 5080 0.678E-02 0.285E-01
RMM: 11 -0.395784731812E+03 -0.38611E-03 -0.34395E-04 4894 0.479E-02 0.243E-01
RMM: 12 -0.395785121133E+03 -0.38932E-03 -0.17182E-04 4812 0.344E-02 0.112E-01
RMM: 13 -0.395785648034E+03 -0.52690E-03 -0.89000E-05 4709 0.233E-02 0.765E-02
RMM: 14 -0.395786138138E+03 -0.49010E-03 -0.48904E-05 4314 0.172E-02 0.900E-02
RMM: 15 -0.395786345791E+03 -0.20765E-03 -0.26065E-05 3964 0.142E-02 0.664E-02
RMM: 16 -0.395786806923E+03 -0.46113E-03 -0.14021E-05 3721 0.103E-02 0.228E-02
RMM: 17 -0.395787045581E+03 -0.23866E-03 -0.53268E-06 3324 0.520E-03 0.171E-02
RMM: 18 -0.395787261872E+03 -0.21629E-03 -0.32980E-06 3279 0.377E-03 0.133E-02
RMM: 19 -0.395787475567E+03 -0.21370E-03 -0.29026E-06 3188 0.304E-03 0.123E-02
RMM: 20 -0.395787730815E+03 -0.25525E-03 -0.37654E-06 3363 0.348E-03 0.807E-03
RMM: 21 -0.395787849381E+03 -0.11857E-03 -0.20036E-06 3042 0.292E-03 0.564E-03
RMM: 22 -0.395787926439E+03 -0.77058E-04 -0.14095E-06 3118 0.241E-03 0.467E-03
RMM: 23 -0.395788003588E+03 -0.77148E-04 -0.14248E-06 3136 0.224E-03 0.412E-03
RMM: 24 -0.395788028151E+03 -0.24563E-04 -0.57450E-07 2777 0.179E-03 0.285E-03
RMM: 25 -0.395788049692E+03 -0.21541E-04 -0.45123E-07 2707 0.143E-03 0.303E-03
RMM: 26 -0.395788059282E+03 -0.95903E-05 -0.22872E-07 2587 0.129E-03
73 F= -.40143091E+03 E0= -.40142183E+03 d E =-.122263E+00 mag= 31.9971
curvature: -2.77 expect dE=-0.682E+01 dE for cont linesearch -0.220E-02
trial: gam= 0.63728 g(F)= 0.246E+01 g(S)= 0.000E+00 ort =-0.184E+00 (trialstep = 0.846E-01)
search vector abs. value= 0.195E+02
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.395813731736E+03 -0.25682E-01 -0.29863E+01 5120 0.105E+01 0.229E+00
RMM: 2 -0.395898885403E+03 -0.85154E-01 -0.61264E-01 5122 0.184E+00 0.237E+00
RMM: 3 -0.395924930926E+03 -0.26046E-01 -0.73099E-02 5160 0.882E-01 0.437E+00
RMM: 4 -0.395887793435E+03 0.37137E-01 -0.27056E-02 5159 0.497E-01 0.152E+00
RMM: 5 -0.395908918779E+03 -0.21125E-01 -0.22586E-02 5255 0.395E-01 0.220E+00
RMM: 6 -0.395894386393E+03 0.14532E-01 -0.15465E-02 5140 0.322E-01 0.111E+00
RMM: 7 -0.395898959970E+03 -0.45736E-02 -0.10945E-02 5201 0.266E-01 0.154E+00
RMM: 8 -0.395893979452E+03 0.49805E-02 -0.44486E-03 5149 0.183E-01 0.658E-01
RMM: 9 -0.395894351266E+03 -0.37181E-03 -0.15230E-03 5131 0.108E-01 0.347E-01
RMM: 10 -0.395894785852E+03 -0.43459E-03 -0.51646E-04 4981 0.602E-02 0.295E-01
RMM: 11 -0.395895001085E+03 -0.21523E-03 -0.26973E-04 4893 0.433E-02 0.145E-01
RMM: 12 -0.395895221872E+03 -0.22079E-03 -0.11146E-04 4755 0.274E-02 0.862E-02
RMM: 13 -0.395895453537E+03 -0.23167E-03 -0.66242E-05 4521 0.197E-02 0.921E-02
RMM: 14 -0.395895581014E+03 -0.12748E-03 -0.39137E-05 4117 0.169E-02 0.595E-02
RMM: 15 -0.395895674484E+03 -0.93470E-04 -0.18436E-05 3877 0.124E-02 0.302E-02
RMM: 16 -0.395895776911E+03 -0.10243E-03 -0.51314E-06 3358 0.619E-03 0.196E-02
RMM: 17 -0.395895826994E+03 -0.50083E-04 -0.21964E-06 3292 0.380E-03 0.110E-02
RMM: 18 -0.395895871530E+03 -0.44535E-04 -0.14855E-06 3166 0.256E-03 0.103E-02
RMM: 19 -0.395895904511E+03 -0.32981E-04 -0.76941E-07 3114 0.204E-03 0.553E-03
RMM: 20 -0.395895930867E+03 -0.26355E-04 -0.60045E-07 3001 0.163E-03 0.389E-03
RMM: 21 -0.395895946853E+03 -0.15986E-04 -0.30567E-07 2651 0.133E-03 0.332E-03
RMM: 22 -0.395895959742E+03 -0.12889E-04 -0.22837E-07 2452 0.119E-03 0.259E-03
RMM: 23 -0.395895970696E+03 -0.10954E-04 -0.23447E-07 2426 0.117E-03 0.239E-03
RMM: 24 -0.395895976572E+03 -0.58764E-05 -0.11488E-07 2151 0.108E-03
74 F= -.40157225E+03 E0= -.40156453E+03 d E =-.141346E+00 mag= 31.9999
trial-energy change: -0.141346 1 .order -0.142626 -0.198616 -0.086636
step: 0.1599(harm= 0.1501) dis= 0.04100 next Energy= -401.609854 (dE=-0.179E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.395859862899E+03 0.36108E-01 -0.23643E+01 5120 0.936E+00 0.210E+00
RMM: 2 -0.395925788550E+03 -0.65926E-01 -0.48890E-01 5125 0.163E+00 0.211E+00
RMM: 3 -0.395949458056E+03 -0.23670E-01 -0.55959E-02 5158 0.774E-01 0.380E+00
RMM: 4 -0.395917856577E+03 0.31601E-01 -0.19432E-02 5171 0.422E-01 0.119E+00
RMM: 5 -0.395939164447E+03 -0.21308E-01 -0.21179E-02 5169 0.366E-01 0.225E+00
RMM: 6 -0.395921697336E+03 0.17467E-01 -0.16011E-02 5191 0.327E-01 0.707E-01
RMM: 7 -0.395927302712E+03 -0.56054E-02 -0.67392E-03 5181 0.214E-01 0.115E+00
RMM: 8 -0.395923526528E+03 0.37762E-02 -0.26220E-03 5166 0.138E-01 0.465E-01
RMM: 9 -0.395923951620E+03 -0.42509E-03 -0.68656E-04 5057 0.716E-02 0.245E-01
RMM: 10 -0.395924394791E+03 -0.44317E-03 -0.24780E-04 4860 0.402E-02 0.173E-01
RMM: 11 -0.395924562588E+03 -0.16780E-03 -0.12517E-04 4735 0.292E-02 0.994E-02
RMM: 12 -0.395924807144E+03 -0.24456E-03 -0.72826E-05 4623 0.216E-02 0.113E-01
RMM: 13 -0.395924909013E+03 -0.10187E-03 -0.47141E-05 4218 0.183E-02 0.922E-02
RMM: 14 -0.395924994477E+03 -0.85463E-04 -0.30220E-05 4024 0.156E-02 0.548E-02
RMM: 15 -0.395925127064E+03 -0.13259E-03 -0.15184E-05 3789 0.110E-02 0.293E-02
RMM: 16 -0.395925168360E+03 -0.41296E-04 -0.41236E-06 3315 0.622E-03 0.161E-02
RMM: 17 -0.395925205863E+03 -0.37503E-04 -0.16536E-06 3146 0.306E-03 0.880E-03
RMM: 18 -0.395925252113E+03 -0.46250E-04 -0.12859E-06 3227 0.242E-03 0.704E-03
RMM: 19 -0.395925276844E+03 -0.24731E-04 -0.52748E-07 2930 0.164E-03 0.472E-03
RMM: 20 -0.395925300737E+03 -0.23893E-04 -0.41585E-07 2767 0.141E-03 0.355E-03
RMM: 21 -0.395925313931E+03 -0.13194E-04 -0.24546E-07 2503 0.122E-03 0.297E-03
RMM: 22 -0.395925329700E+03 -0.15769E-04 -0.34739E-07 2677 0.130E-03 0.262E-03
RMM: 23 -0.395925337090E+03 -0.73895E-05 -0.16928E-07 2389 0.114E-03
75 F= -.40160931E+03 E0= -.40160245E+03 d E =-.178402E+00 mag= 32.0000
curvature: -0.61 expect dE=-0.453E+00 dE for cont linesearch -0.523E-04
trial: gam= 0.01555 g(F)= 0.743E+00 g(S)= 0.000E+00 ort =-0.409E-01 (trialstep = 0.997E-01)
search vector abs. value= 0.746E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.395989172499E+03 -0.63843E-01 -0.16787E+00 6016 0.255E+00 0.592E-01
RMM: 2 -0.395994262244E+03 -0.50897E-02 -0.35998E-02 5120 0.449E-01 0.638E-01
RMM: 3 -0.395996405003E+03 -0.21428E-02 -0.42009E-03 5171 0.209E-01 0.100E+00
RMM: 4 -0.395993945945E+03 0.24591E-02 -0.13824E-03 5122 0.113E-01 0.355E-01
RMM: 5 -0.395995546290E+03 -0.16003E-02 -0.13691E-03 5173 0.952E-02 0.621E-01
RMM: 6 -0.395994419815E+03 0.11265E-02 -0.12092E-03 5120 0.867E-02 0.293E-01
RMM: 7 -0.395994828621E+03 -0.40881E-03 -0.71683E-04 5091 0.708E-02 0.338E-01
RMM: 8 -0.395994575945E+03 0.25268E-03 -0.27791E-04 4850 0.448E-02 0.206E-01
RMM: 9 -0.395994560919E+03 0.15026E-04 -0.98060E-05 4560 0.281E-02 0.748E-02
RMM: 10 -0.395994614736E+03 -0.53818E-04 -0.21680E-05 3856 0.134E-02 0.571E-02
RMM: 11 -0.395994618198E+03 -0.34618E-05 -0.93124E-06 3450 0.905E-03
76 F= -.40167900E+03 E0= -.40167273E+03 d E =-.696937E-01 mag= 32.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.069694 1 .order -0.069617 -0.074007 -0.065227
step: 0.3987(harm= 0.8402) dis= 0.01924 next Energy= -401.921194 (dE=-0.312E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.396101233353E+03 -0.10662E+00 -0.15116E+01 5120 0.766E+00 0.178E+00
RMM: 2 -0.396148779636E+03 -0.47546E-01 -0.32468E-01 5120 0.135E+00 0.188E+00
RMM: 3 -0.396165610129E+03 -0.16830E-01 -0.36163E-02 5174 0.618E-01 0.287E+00
RMM: 4 -0.396146788608E+03 0.18822E-01 -0.11318E-02 5138 0.325E-01 0.106E+00
RMM: 5 -0.396158978856E+03 -0.12190E-01 -0.12177E-02 5263 0.282E-01 0.184E+00
RMM: 6 -0.396149882456E+03 0.90964E-02 -0.11534E-02 5129 0.267E-01 0.867E-01
RMM: 7 -0.396152227327E+03 -0.23449E-02 -0.59738E-03 5146 0.203E-01 0.988E-01
RMM: 8 -0.396150342910E+03 0.18844E-02 -0.24264E-03 5129 0.131E-01 0.586E-01
RMM: 9 -0.396149932894E+03 0.41002E-03 -0.83150E-04 5091 0.814E-02 0.223E-01
RMM: 10 -0.396150149917E+03 -0.21702E-03 -0.18811E-04 4843 0.368E-02 0.152E-01
RMM: 11 -0.396150189376E+03 -0.39459E-04 -0.72900E-05 4429 0.224E-02 0.661E-02
RMM: 12 -0.396150250982E+03 -0.61606E-04 -0.25266E-05 3963 0.136E-02 0.423E-02
RMM: 13 -0.396150297624E+03 -0.46642E-04 -0.24380E-05 3921 0.130E-02 0.544E-02
RMM: 14 -0.396150308963E+03 -0.11339E-04 -0.14041E-05 3557 0.110E-02 0.198E-02
RMM: 15 -0.396150338452E+03 -0.29489E-04 -0.61834E-06 3311 0.634E-03 0.192E-02
RMM: 16 -0.396150350612E+03 -0.12160E-04 -0.22330E-06 3250 0.438E-03 0.100E-02
RMM: 17 -0.396150363539E+03 -0.12927E-04 -0.11351E-06 3068 0.244E-03 0.686E-03
RMM: 18 -0.396150373059E+03 -0.95201E-05 -0.62104E-07 2985 0.221E-03
77 F= -.40183577E+03 E0= -.40183125E+03 d E =-.226463E+00 mag= 32.0000
curvature: -0.27 expect dE=-0.981E-01 dE for cont linesearch -0.559E-01
ZBRENT: increasing intervall
opt : 0.9968 next Energy= -401.912518 (dE=-0.303E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.396025574891E+03 0.12479E+00 -0.60468E+01 5120 0.153E+01 0.355E+00
RMM: 2 -0.396218909131E+03 -0.19333E+00 -0.13043E+00 5120 0.269E+00 0.380E+00
RMM: 3 -0.396275405377E+03 -0.56496E-01 -0.13796E-01 5161 0.122E+00 0.534E+00
RMM: 4 -0.396212766163E+03 0.62639E-01 -0.39653E-02 5150 0.609E-01 0.220E+00
RMM: 5 -0.396250933846E+03 -0.38168E-01 -0.44261E-02 5277 0.535E-01 0.346E+00
RMM: 6 -0.396216824586E+03 0.34109E-01 -0.46535E-02 5126 0.532E-01 0.101E+00
RMM: 7 -0.396222490146E+03 -0.56656E-02 -0.96568E-03 5120 0.275E-01 0.102E+00
RMM: 8 -0.396219643100E+03 0.28470E-02 -0.31358E-03 5255 0.150E-01 0.522E-01
RMM: 9 -0.396219866016E+03 -0.22292E-03 -0.91655E-04 5115 0.798E-02 0.377E-01
RMM: 10 -0.396220007277E+03 -0.14126E-03 -0.44660E-04 4992 0.551E-02 0.249E-01
RMM: 11 -0.396220069127E+03 -0.61850E-04 -0.20492E-04 4872 0.380E-02 0.118E-01
RMM: 12 -0.396220221921E+03 -0.15279E-03 -0.10745E-04 4814 0.260E-02 0.897E-02
RMM: 13 -0.396220308109E+03 -0.86189E-04 -0.57064E-05 4432 0.187E-02 0.523E-02
RMM: 14 -0.396220359885E+03 -0.51776E-04 -0.30075E-05 4049 0.147E-02 0.470E-02
RMM: 15 -0.396220406675E+03 -0.46790E-04 -0.13515E-05 3684 0.105E-02 0.313E-02
RMM: 16 -0.396220444528E+03 -0.37853E-04 -0.53125E-06 3313 0.599E-03 0.114E-02
RMM: 17 -0.396220484039E+03 -0.39511E-04 -0.29174E-06 3296 0.364E-03 0.907E-03
RMM: 18 -0.396220507528E+03 -0.23489E-04 -0.12848E-06 3120 0.282E-03 0.711E-03
RMM: 19 -0.396220529860E+03 -0.22333E-04 -0.10432E-06 3027 0.233E-03 0.590E-03
RMM: 20 -0.396220552822E+03 -0.22962E-04 -0.10737E-06 3145 0.218E-03 0.487E-03
RMM: 21 -0.396220571092E+03 -0.18270E-04 -0.82379E-07 2931 0.183E-03 0.380E-03
RMM: 22 -0.396220583563E+03 -0.12471E-04 -0.47934E-07 2746 0.144E-03 0.300E-03
RMM: 23 -0.396220591645E+03 -0.80824E-05 -0.24711E-07 2446 0.121E-03
78 F= -.40190722E+03 E0= -.40190528E+03 d E =-.297916E+00 mag= 32.0000
curvature: -0.37 expect dE=-0.391E+00 dE for cont linesearch -0.124E-01
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.8252 next Energy= -401.920739 (dE=-0.311E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.396218278499E+03 0.23051E-02 -0.49791E+00 5120 0.440E+00 0.102E+00
RMM: 2 -0.396233366541E+03 -0.15088E-01 -0.10678E-01 5120 0.779E-01 0.113E+00
RMM: 3 -0.396238519473E+03 -0.51529E-02 -0.12069E-02 5182 0.356E-01 0.152E+00
RMM: 4 -0.396233125788E+03 0.53937E-02 -0.33525E-03 5155 0.176E-01 0.660E-01
RMM: 5 -0.396236015813E+03 -0.28900E-02 -0.35054E-03 5282 0.152E-01 0.925E-01
RMM: 6 -0.396233448132E+03 0.25677E-02 -0.27215E-03 5120 0.126E-01 0.275E-01
RMM: 7 -0.396234765010E+03 -0.13169E-02 -0.12913E-03 5145 0.940E-02 0.544E-01
RMM: 8 -0.396233844941E+03 0.92007E-03 -0.55821E-04 4948 0.638E-02 0.207E-01
RMM: 9 -0.396234033296E+03 -0.18836E-03 -0.17413E-04 4819 0.364E-02 0.132E-01
RMM: 10 -0.396234034711E+03 -0.14151E-05 -0.47323E-05 4203 0.188E-02
79 F= -.40192039E+03 E0= -.40191782E+03 d E =-.311079E+00 mag= 32.0000
curvature: -0.41 expect dE=-0.278E+00 dE for cont linesearch -0.150E-04
trial: gam= 0.91371 g(F)= 0.682E+00 g(S)= 0.000E+00 ort = 0.525E-02 (trialstep = 0.139E+00)
search vector abs. value= 0.132E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.396304463967E+03 -0.70431E-01 -0.53994E+00 5120 0.458E+00 0.101E+00
RMM: 2 -0.396321225152E+03 -0.16761E-01 -0.11025E-01 5120 0.788E-01 0.113E+00
RMM: 3 -0.396331776138E+03 -0.10551E-01 -0.17886E-02 5146 0.416E-01 0.220E+00
RMM: 4 -0.396317737844E+03 0.14038E-01 -0.51452E-03 5120 0.218E-01 0.515E-01
RMM: 5 -0.396320814234E+03 -0.30764E-02 -0.22473E-03 5311 0.123E-01 0.593E-01
RMM: 6 -0.396319789660E+03 0.10246E-02 -0.20562E-03 5120 0.110E-01 0.214E-01
RMM: 7 -0.396319938300E+03 -0.14864E-03 -0.40413E-04 5123 0.511E-02 0.195E-01
RMM: 8 -0.396319962012E+03 -0.23713E-04 -0.13659E-04 4773 0.297E-02 0.171E-01
RMM: 9 -0.396319957677E+03 0.43350E-05 -0.55098E-05 4205 0.200E-02
80 F= -.40200544E+03 E0= -.40200333E+03 d E =-.850498E-01 mag= 32.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.085050 1 .order -0.085723 -0.095479 -0.075967
step: 0.5557(harm= 0.6799) dis= 0.02257 next Energy= -402.153995 (dE=-0.234E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.396317834018E+03 0.21280E-02 -0.48630E+01 5120 0.137E+01 0.307E+00
RMM: 2 -0.396482508624E+03 -0.16467E+00 -0.10098E+00 5120 0.239E+00 0.367E+00
RMM: 3 -0.396570049756E+03 -0.87541E-01 -0.16632E-01 5137 0.127E+00 0.674E+00
RMM: 4 -0.396449867427E+03 0.12018E+00 -0.49351E-02 5123 0.665E-01 0.158E+00
RMM: 5 -0.396467687396E+03 -0.17820E-01 -0.17605E-02 5332 0.349E-01 0.152E+00
RMM: 6 -0.396462255753E+03 0.54316E-02 -0.16789E-02 5121 0.309E-01 0.937E-01
RMM: 7 -0.396465925904E+03 -0.36702E-02 -0.80439E-03 5141 0.229E-01 0.135E+00
RMM: 8 -0.396461871792E+03 0.40541E-02 -0.46895E-03 5235 0.177E-01 0.780E-01
RMM: 9 -0.396461728676E+03 0.14312E-03 -0.13109E-03 5128 0.101E-01 0.327E-01
RMM: 10 -0.396462263941E+03 -0.53527E-03 -0.38267E-04 4974 0.504E-02 0.191E-01
RMM: 11 -0.396462913080E+03 -0.64914E-03 -0.21599E-04 4895 0.358E-02 0.119E-01
RMM: 12 -0.396463570136E+03 -0.65706E-03 -0.10593E-04 4800 0.247E-02 0.726E-02
RMM: 13 -0.396464328521E+03 -0.75839E-03 -0.32013E-05 4134 0.132E-02 0.426E-02
RMM: 14 -0.396464828399E+03 -0.49988E-03 -0.20195E-05 3862 0.118E-02 0.432E-02
RMM: 15 -0.396465008527E+03 -0.18013E-03 -0.10037E-05 3539 0.950E-03 0.212E-02
RMM: 16 -0.396465248752E+03 -0.24023E-03 -0.40536E-06 3317 0.489E-03 0.110E-02
RMM: 17 -0.396465515476E+03 -0.26672E-03 -0.30001E-06 3355 0.351E-03 0.951E-03
RMM: 18 -0.396465669098E+03 -0.15362E-03 -0.16330E-06 3125 0.296E-03 0.699E-03
RMM: 19 -0.396465768075E+03 -0.98977E-04 -0.10721E-06 3050 0.239E-03 0.557E-03
RMM: 20 -0.396465929832E+03 -0.16176E-03 -0.17893E-06 3279 0.247E-03 0.538E-03
RMM: 21 -0.396466039683E+03 -0.10985E-03 -0.13905E-06 3116 0.229E-03 0.369E-03
RMM: 22 -0.396466073186E+03 -0.33502E-04 -0.55282E-07 2781 0.172E-03 0.306E-03
RMM: 23 -0.396466092932E+03 -0.19746E-04 -0.25589E-07 2437 0.123E-03 0.265E-03
RMM: 24 -0.396466112610E+03 -0.19678E-04 -0.19481E-07 2408 0.116E-03 0.259E-03
RMM: 25 -0.396466129445E+03 -0.16835E-04 -0.18812E-07 2336 0.111E-03 0.254E-03
RMM: 26 -0.396466143424E+03 -0.13979E-04 -0.19624E-07 2378 0.112E-03 0.253E-03
RMM: 27 -0.396466148611E+03 -0.51868E-05 -0.89559E-08 2091 0.104E-03
81 F= -.40214868E+03 E0= -.40214746E+03 d E =-.228298E+00 mag= 32.0000
curvature: -0.62 expect dE=-0.239E+00 dE for cont linesearch -0.836E-02
ZBRENT: extrapolating
opt : 0.6905 next Energy= -402.157682 (dE=-0.237E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.396460685723E+03 0.54577E-02 -0.50817E+00 5120 0.444E+00 0.987E-01
RMM: 2 -0.396476874685E+03 -0.16189E-01 -0.10459E-01 5120 0.772E-01 0.116E+00
RMM: 3 -0.396486689575E+03 -0.98149E-02 -0.17395E-02 5135 0.410E-01 0.215E+00
RMM: 4 -0.396473380158E+03 0.13309E-01 -0.49813E-03 5123 0.212E-01 0.510E-01
RMM: 5 -0.396475897308E+03 -0.25172E-02 -0.19045E-03 5327 0.113E-01 0.525E-01
RMM: 6 -0.396475508349E+03 0.38896E-03 -0.18751E-03 5121 0.104E-01 0.389E-01
RMM: 7 -0.396475808451E+03 -0.30010E-03 -0.11032E-03 5146 0.842E-02 0.491E-01
RMM: 8 -0.396475096575E+03 0.71188E-03 -0.49835E-04 4960 0.600E-02 0.176E-01
RMM: 9 -0.396475275376E+03 -0.17880E-03 -0.10647E-04 4665 0.289E-02 0.113E-01
RMM: 10 -0.396475319686E+03 -0.44310E-04 -0.31694E-05 4032 0.151E-02 0.614E-02
RMM: 11 -0.396475402764E+03 -0.83078E-04 -0.16468E-05 3767 0.109E-02 0.316E-02
RMM: 12 -0.396475529600E+03 -0.12684E-03 -0.12045E-05 3533 0.875E-03 0.282E-02
RMM: 13 -0.396475614488E+03 -0.84887E-04 -0.56009E-06 3311 0.692E-03 0.182E-02
RMM: 14 -0.396475690917E+03 -0.76430E-04 -0.34935E-06 3259 0.511E-03 0.139E-02
RMM: 15 -0.396475754523E+03 -0.63606E-04 -0.18284E-06 3069 0.372E-03 0.675E-03
RMM: 16 -0.396475791319E+03 -0.36795E-04 -0.68914E-07 3072 0.205E-03 0.497E-03
RMM: 17 -0.396475820164E+03 -0.28846E-04 -0.28548E-07 2616 0.129E-03 0.358E-03
RMM: 18 -0.396475848791E+03 -0.28627E-04 -0.19192E-07 2490 0.118E-03 0.302E-03
RMM: 19 -0.396475870868E+03 -0.22077E-04 -0.16867E-07 2372 0.112E-03 0.283E-03
RMM: 20 -0.396475888141E+03 -0.17273E-04 -0.16545E-07 2264 0.112E-03 0.271E-03
RMM: 21 -0.396475909423E+03 -0.21282E-04 -0.29711E-07 2643 0.121E-03 0.259E-03
RMM: 22 -0.396475916433E+03 -0.70097E-05 -0.10001E-07 2204 0.106E-03
82 F= -.40215754E+03 E0= -.40215643E+03 d E =-.237150E+00 mag= 32.0000
curvature: -0.66 expect dE=-0.376E+00 dE for cont linesearch -0.343E-05
trial: gam= 0.83947 g(F)= 0.567E+00 g(S)= 0.000E+00 ort =-0.261E-02 (trialstep = 0.220E+00)
search vector abs. value= 0.149E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.396544552849E+03 -0.68643E-01 -0.15663E+01 5120 0.782E+00 0.162E+00
RMM: 2 -0.396612675308E+03 -0.68122E-01 -0.34122E-01 5122 0.142E+00 0.338E+00
RMM: 3 -0.396595584566E+03 0.17091E-01 -0.55961E-02 5126 0.749E-01 0.254E+00
RMM: 4 -0.396585549565E+03 0.10035E-01 -0.99124E-03 5161 0.303E-01 0.848E-01
RMM: 5 -0.396587264025E+03 -0.17145E-02 -0.41130E-03 5347 0.165E-01 0.872E-01
RMM: 6 -0.396586915097E+03 0.34893E-03 -0.66592E-03 5120 0.194E-01 0.118E+00
RMM: 7 -0.396583261653E+03 0.36534E-02 -0.48822E-03 5211 0.174E-01 0.747E-01
RMM: 8 -0.396582819941E+03 0.44171E-03 -0.18045E-03 5130 0.113E-01 0.341E-01
RMM: 9 -0.396583348115E+03 -0.52817E-03 -0.33944E-04 4983 0.502E-02 0.180E-01
RMM: 10 -0.396584032382E+03 -0.68427E-03 -0.12201E-04 4789 0.264E-02 0.985E-02
RMM: 11 -0.396584675128E+03 -0.64275E-03 -0.83157E-05 4589 0.215E-02 0.828E-02
RMM: 12 -0.396585219402E+03 -0.54427E-03 -0.34276E-05 4049 0.146E-02 0.541E-02
RMM: 13 -0.396585984507E+03 -0.76510E-03 -0.18220E-05 3806 0.107E-02 0.347E-02
RMM: 14 -0.396586421266E+03 -0.43676E-03 -0.13324E-05 3646 0.983E-03 0.250E-02
RMM: 15 -0.396586795849E+03 -0.37458E-03 -0.72964E-06 3388 0.675E-03 0.121E-02
RMM: 16 -0.396587062070E+03 -0.26622E-03 -0.36090E-06 3294 0.418E-03 0.101E-02
RMM: 17 -0.396587293141E+03 -0.23107E-03 -0.22800E-06 3139 0.311E-03 0.691E-03
RMM: 18 -0.396587527669E+03 -0.23453E-03 -0.19045E-06 3218 0.292E-03 0.650E-03
RMM: 19 -0.396587699283E+03 -0.17161E-03 -0.15203E-06 3112 0.257E-03 0.445E-03
RMM: 20 -0.396587876287E+03 -0.17700E-03 -0.17657E-06 3146 0.223E-03 0.394E-03
RMM: 21 -0.396587968070E+03 -0.91782E-04 -0.95015E-07 2970 0.187E-03 0.317E-03
RMM: 22 -0.396588025577E+03 -0.57508E-04 -0.64781E-07 2840 0.158E-03 0.292E-03
RMM: 23 -0.396588057358E+03 -0.31780E-04 -0.37608E-07 2668 0.140E-03 0.269E-03
RMM: 24 -0.396588076739E+03 -0.19381E-04 -0.20676E-07 2388 0.119E-03 0.257E-03
RMM: 25 -0.396588089081E+03 -0.12342E-04 -0.12136E-07 2194 0.110E-03 0.251E-03
RMM: 26 -0.396588102063E+03 -0.12982E-04 -0.14624E-07 2182 0.109E-03 0.252E-03
RMM: 27 -0.396588110633E+03 -0.85699E-05 -0.20826E-07 2439 0.112E-03
83 F= -.40226597E+03 E0= -.40226510E+03 d E =-.108438E+00 mag= 32.0000
trial-energy change: -0.108438 1 .order -0.108412 -0.124254 -0.092570
step: 0.8633(harm= 0.8633) dis= 0.03800 next Energy= -402.401176 (dE=-0.244E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.396354669739E+03 0.23343E+00 -0.13365E+02 5120 0.229E+01 0.485E+00
RMM: 2 -0.397014464993E+03 -0.65980E+00 -0.30419E+00 5121 0.426E+00 0.105E+01
RMM: 3 -0.396792295156E+03 0.22217E+00 -0.50296E-01 5124 0.225E+00 0.706E+00
RMM: 4 -0.396733045417E+03 0.59250E-01 -0.97234E-02 5199 0.924E-01 0.301E+00
RMM: 5 -0.396723866806E+03 0.91786E-02 -0.28958E-02 5436 0.451E-01 0.190E+00
RMM: 6 -0.396727386207E+03 -0.35194E-02 -0.38061E-02 5120 0.449E-01 0.276E+00
RMM: 7 -0.396728802719E+03 -0.14165E-02 -0.41900E-02 5206 0.491E-01 0.333E+00
RMM: 8 -0.396699135834E+03 0.29667E-01 -0.22625E-02 5148 0.389E-01 0.140E+00
RMM: 9 -0.396699533813E+03 -0.39798E-03 -0.52165E-03 5241 0.195E-01 0.662E-01
RMM: 10 -0.396704706115E+03 -0.51723E-02 -0.18443E-03 5174 0.100E-01 0.417E-01
RMM: 11 -0.396708195904E+03 -0.34898E-02 -0.69769E-04 5125 0.617E-02 0.173E-01
RMM: 12 -0.396712455936E+03 -0.42600E-02 -0.32546E-04 4936 0.402E-02 0.139E-01
RMM: 13 -0.396716646613E+03 -0.41907E-02 -0.14655E-04 4826 0.255E-02 0.105E-01
RMM: 14 -0.396720428348E+03 -0.37817E-02 -0.87256E-05 4778 0.207E-02 0.901E-02
RMM: 15 -0.396721948217E+03 -0.15199E-02 -0.39530E-05 4103 0.150E-02 0.317E-02
RMM: 16 -0.396723987116E+03 -0.20389E-02 -0.20414E-05 3823 0.948E-03 0.295E-02
RMM: 17 -0.396725251117E+03 -0.12640E-02 -0.11523E-05 3575 0.805E-03 0.227E-02
RMM: 18 -0.396726335618E+03 -0.10845E-02 -0.11400E-05 3556 0.687E-03 0.176E-02
RMM: 19 -0.396727465759E+03 -0.11301E-02 -0.14058E-05 3675 0.657E-03 0.982E-03
RMM: 20 -0.396727879551E+03 -0.41379E-03 -0.53442E-06 3347 0.454E-03 0.740E-03
RMM: 21 -0.396728253419E+03 -0.37387E-03 -0.42510E-06 3292 0.347E-03 0.545E-03
RMM: 22 -0.396728591421E+03 -0.33800E-03 -0.34640E-06 3251 0.335E-03 0.480E-03
RMM: 23 -0.396728818900E+03 -0.22748E-03 -0.28215E-06 3254 0.303E-03 0.369E-03
RMM: 24 -0.396728904637E+03 -0.85737E-04 -0.12857E-06 2974 0.248E-03 0.317E-03
RMM: 25 -0.396728958664E+03 -0.54027E-04 -0.78428E-07 2835 0.181E-03 0.299E-03
RMM: 26 -0.396729037634E+03 -0.78970E-04 -0.92101E-07 2969 0.174E-03 0.280E-03
RMM: 27 -0.396729089362E+03 -0.51728E-04 -0.67101E-07 2956 0.165E-03 0.264E-03
RMM: 28 -0.396729117468E+03 -0.28106E-04 -0.49438E-07 2809 0.150E-03 0.246E-03
RMM: 29 -0.396729125341E+03 -0.78730E-05 -0.21847E-07 2466 0.125E-03
84 F= -.40239685E+03 E0= -.40239600E+03 d E =-.239314E+00 mag= 32.0000
curvature: -1.14 expect dE=-0.426E+00 dE for cont linesearch -0.263E-03
trial: gam= 0.64728 g(F)= 0.374E+00 g(S)= 0.000E+00 ort =-0.185E-01 (trialstep = 0.349E+00)
search vector abs. value= 0.974E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.396748747403E+03 -0.19630E-01 -0.27940E+01 5120 0.105E+01 0.200E+00
RMM: 2 -0.396855143508E+03 -0.10640E+00 -0.61690E-01 5120 0.194E+00 0.360E+00
RMM: 3 -0.396855413858E+03 -0.27035E-03 -0.91517E-02 5135 0.100E+00 0.341E+00
RMM: 4 -0.396831126578E+03 0.24287E-01 -0.23714E-02 5141 0.452E-01 0.123E+00
RMM: 5 -0.396830417716E+03 0.70886E-03 -0.46387E-03 5446 0.189E-01 0.696E-01
RMM: 6 -0.396829890600E+03 0.52712E-03 -0.45263E-03 5120 0.150E-01 0.763E-01
RMM: 7 -0.396830396207E+03 -0.50561E-03 -0.51385E-03 5240 0.170E-01 0.104E+00
RMM: 8 -0.396827684898E+03 0.27113E-02 -0.28711E-03 5149 0.137E-01 0.506E-01
RMM: 9 -0.396827680990E+03 0.39079E-05 -0.62491E-04 5113 0.694E-02 0.154E-01
RMM: 10 -0.396828552812E+03 -0.87182E-03 -0.30522E-04 4902 0.413E-02 0.224E-01
RMM: 11 -0.396828849873E+03 -0.29706E-03 -0.14751E-04 4752 0.297E-02 0.534E-02
RMM: 12 -0.396829719300E+03 -0.86943E-03 -0.52143E-05 4421 0.165E-02 0.698E-02
RMM: 13 -0.396830087908E+03 -0.36861E-03 -0.21391E-05 3883 0.121E-02 0.497E-02
RMM: 14 -0.396830679046E+03 -0.59114E-03 -0.11881E-05 3576 0.826E-03 0.176E-02
RMM: 15 -0.396831055593E+03 -0.37655E-03 -0.64767E-06 3396 0.518E-03 0.132E-02
RMM: 16 -0.396831367726E+03 -0.31213E-03 -0.40812E-06 3362 0.445E-03 0.112E-02
RMM: 17 -0.396831694348E+03 -0.32662E-03 -0.41934E-06 3302 0.396E-03 0.822E-03
RMM: 18 -0.396831912725E+03 -0.21838E-03 -0.28467E-06 3192 0.326E-03 0.617E-03
RMM: 19 -0.396832085553E+03 -0.17283E-03 -0.21597E-06 3189 0.274E-03 0.468E-03
RMM: 20 -0.396832219123E+03 -0.13357E-03 -0.16676E-06 3104 0.248E-03 0.429E-03
RMM: 21 -0.396832348902E+03 -0.12978E-03 -0.18675E-06 3201 0.241E-03 0.367E-03
RMM: 22 -0.396832407092E+03 -0.58191E-04 -0.97510E-07 2927 0.205E-03 0.329E-03
RMM: 23 -0.396832424413E+03 -0.17321E-04 -0.39996E-07 2616 0.148E-03 0.255E-03
RMM: 24 -0.396832453240E+03 -0.28827E-04 -0.35138E-07 2555 0.126E-03 0.250E-03
RMM: 25 -0.396832481636E+03 -0.28395E-04 -0.45094E-07 2714 0.131E-03 0.223E-03
RMM: 26 -0.396832494056E+03 -0.12420E-04 -0.21411E-07 2499 0.118E-03 0.226E-03
RMM: 27 -0.396832501278E+03 -0.72220E-05 -0.10095E-07 2119 0.104E-03
85 F= -.40249741E+03 E0= -.40249645E+03 d E =-.100561E+00 mag= 32.0000
trial-energy change: -0.100561 1 .order -0.100428 -0.126385 -0.074472
step: 0.8491(harm= 0.8491) dis= 0.03136 next Energy= -402.550694 (dE=-0.154E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.396715522065E+03 0.11697E+00 -0.57472E+01 5120 0.151E+01 0.284E+00
RMM: 2 -0.396928947453E+03 -0.21343E+00 -0.12728E+00 5120 0.279E+00 0.485E+00
RMM: 3 -0.396939604474E+03 -0.10657E-01 -0.18371E-01 5134 0.143E+00 0.493E+00
RMM: 4 -0.396889926609E+03 0.49678E-01 -0.53080E-02 5154 0.667E-01 0.200E+00
RMM: 5 -0.396885716722E+03 0.42099E-02 -0.10611E-02 5416 0.288E-01 0.113E+00
RMM: 6 -0.396883861493E+03 0.18552E-02 -0.77510E-03 5120 0.196E-01 0.869E-01
RMM: 7 -0.396882455513E+03 0.14060E-02 -0.86006E-03 5238 0.218E-01 0.767E-01
RMM: 8 -0.396882237069E+03 0.21844E-03 -0.29645E-03 5139 0.138E-01 0.700E-01
RMM: 9 -0.396881161824E+03 0.10752E-02 -0.12454E-03 5124 0.921E-02 0.325E-01
RMM: 10 -0.396882269468E+03 -0.11076E-02 -0.70695E-04 5054 0.658E-02 0.376E-01
RMM: 11 -0.396882516633E+03 -0.24716E-03 -0.34966E-04 4918 0.469E-02 0.739E-02
RMM: 12 -0.396883797711E+03 -0.12811E-02 -0.83415E-05 4789 0.198E-02 0.576E-02
RMM: 13 -0.396884549371E+03 -0.75166E-03 -0.29567E-05 4045 0.129E-02 0.465E-02
RMM: 14 -0.396885064280E+03 -0.51491E-03 -0.17749E-05 3793 0.112E-02 0.262E-02
RMM: 15 -0.396885620208E+03 -0.55593E-03 -0.10763E-05 3471 0.740E-03 0.210E-02
RMM: 16 -0.396886089122E+03 -0.46891E-03 -0.78864E-06 3417 0.613E-03 0.150E-02
RMM: 17 -0.396886339008E+03 -0.24989E-03 -0.43613E-06 3328 0.470E-03 0.105E-02
RMM: 18 -0.396886607323E+03 -0.26832E-03 -0.37761E-06 3232 0.367E-03 0.810E-03
RMM: 19 -0.396886935300E+03 -0.32798E-03 -0.42558E-06 3361 0.362E-03 0.839E-03
RMM: 20 -0.396887184395E+03 -0.24910E-03 -0.34970E-06 3174 0.335E-03 0.637E-03
RMM: 21 -0.396887288898E+03 -0.10450E-03 -0.16713E-06 3170 0.256E-03 0.469E-03
RMM: 22 -0.396887369577E+03 -0.80679E-04 -0.10934E-06 2907 0.192E-03 0.413E-03
RMM: 23 -0.396887466309E+03 -0.96732E-04 -0.13322E-06 3120 0.207E-03 0.359E-03
RMM: 24 -0.396887516362E+03 -0.50054E-04 -0.81261E-07 2991 0.187E-03 0.325E-03
RMM: 25 -0.396887547190E+03 -0.30828E-04 -0.59050E-07 2811 0.164E-03 0.291E-03
RMM: 26 -0.396887569936E+03 -0.22746E-04 -0.42139E-07 2646 0.136E-03 0.222E-03
RMM: 27 -0.396887580989E+03 -0.11052E-04 -0.22020E-07 2474 0.123E-03 0.215E-03
RMM: 28 -0.396887589869E+03 -0.88807E-05 -0.14164E-07 2159 0.109E-03
86 F= -.40254884E+03 E0= -.40254742E+03 d E =-.151988E+00 mag= 32.0000
curvature: -1.14 expect dE=-0.547E+00 dE for cont linesearch -0.111E-03
trial: gam= 1.19017 g(F)= 0.479E+00 g(S)= 0.000E+00 ort =-0.971E-02 (trialstep = 0.238E+00)
search vector abs. value= 0.184E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.396907198064E+03 -0.19617E-01 -0.23674E+01 5120 0.963E+00 0.202E+00
RMM: 2 -0.396978722182E+03 -0.71524E-01 -0.46628E-01 5120 0.164E+00 0.170E+00
RMM: 3 -0.397022003492E+03 -0.43281E-01 -0.59113E-02 5120 0.836E-01 0.373E+00
RMM: 4 -0.396982001895E+03 0.40002E-01 -0.21694E-02 5147 0.429E-01 0.947E-01
RMM: 5 -0.396987310316E+03 -0.53084E-02 -0.52615E-03 5311 0.197E-01 0.964E-01
RMM: 6 -0.396983856390E+03 0.34539E-02 -0.47817E-03 5120 0.159E-01 0.496E-01
RMM: 7 -0.396984060867E+03 -0.20448E-03 -0.28095E-03 5273 0.124E-01 0.548E-01
RMM: 8 -0.396983830496E+03 0.23037E-03 -0.13609E-03 5101 0.922E-02 0.445E-01
RMM: 9 -0.396983585138E+03 0.24536E-03 -0.42480E-04 4951 0.553E-02 0.144E-01
RMM: 10 -0.396984012128E+03 -0.42699E-03 -0.13829E-04 4754 0.299E-02 0.122E-01
RMM: 11 -0.396984457264E+03 -0.44514E-03 -0.80916E-05 4555 0.220E-02 0.800E-02
RMM: 12 -0.396984862704E+03 -0.40544E-03 -0.38969E-05 4124 0.159E-02 0.490E-02
RMM: 13 -0.396985274534E+03 -0.41183E-03 -0.19600E-05 3825 0.121E-02 0.328E-02
RMM: 14 -0.396985492122E+03 -0.21759E-03 -0.89859E-06 3470 0.857E-03 0.233E-02
RMM: 15 -0.396985708807E+03 -0.21668E-03 -0.41209E-06 3317 0.527E-03 0.125E-02
RMM: 16 -0.396986100840E+03 -0.39203E-03 -0.52584E-06 3389 0.379E-03 0.113E-02
RMM: 17 -0.396986311723E+03 -0.21088E-03 -0.22325E-06 3143 0.313E-03 0.738E-03
RMM: 18 -0.396986408747E+03 -0.97024E-04 -0.11153E-06 3067 0.213E-03 0.653E-03
RMM: 19 -0.396986513843E+03 -0.10510E-03 -0.83997E-07 3053 0.202E-03 0.573E-03
RMM: 20 -0.396986637945E+03 -0.12410E-03 -0.94286E-07 3024 0.192E-03 0.462E-03
RMM: 21 -0.396986854655E+03 -0.21671E-03 -0.22273E-06 3278 0.240E-03 0.422E-03
RMM: 22 -0.396986928062E+03 -0.73407E-04 -0.84236E-07 2909 0.180E-03 0.349E-03
RMM: 23 -0.396986968726E+03 -0.40663E-04 -0.47562E-07 2696 0.142E-03 0.294E-03
RMM: 24 -0.396986993466E+03 -0.24740E-04 -0.25750E-07 2482 0.126E-03 0.227E-03
RMM: 25 -0.396987013795E+03 -0.20330E-04 -0.18068E-07 2262 0.112E-03 0.206E-03
RMM: 26 -0.396987049402E+03 -0.35606E-04 -0.54073E-07 2880 0.131E-03 0.204E-03
RMM: 27 -0.396987063665E+03 -0.14263E-04 -0.20316E-07 2511 0.117E-03 0.198E-03
RMM: 28 -0.396987070606E+03 -0.69410E-05 -0.94831E-08 2048 0.102E-03
87 F= -.40264436E+03 E0= -.40264237E+03 d E =-.955247E-01 mag= 32.0000
trial-energy change: -0.095525 1 .order -0.095442 -0.111362 -0.079522
step: 0.8330(harm= 0.8330) dis= 0.04896 next Energy= -402.743585 (dE=-0.195E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.396586452800E+03 0.40061E+00 -0.14760E+02 5120 0.241E+01 0.506E+00
RMM: 2 -0.397038191686E+03 -0.45174E+00 -0.29844E+00 5120 0.415E+00 0.379E+00
RMM: 3 -0.397226756745E+03 -0.18857E+00 -0.28831E-01 5120 0.188E+00 0.786E+00
RMM: 4 -0.397087923989E+03 0.13883E+00 -0.10478E-01 5291 0.928E-01 0.281E+00
RMM: 5 -0.397104047517E+03 -0.16124E-01 -0.33698E-02 5308 0.500E-01 0.274E+00
RMM: 6 -0.397085584241E+03 0.18463E-01 -0.27833E-02 5120 0.388E-01 0.161E+00
RMM: 7 -0.397084537811E+03 0.10464E-02 -0.23917E-02 5247 0.371E-01 0.137E+00
RMM: 8 -0.397084042097E+03 0.49571E-03 -0.10969E-02 5143 0.259E-01 0.112E+00
RMM: 9 -0.397081417574E+03 0.26245E-02 -0.31735E-03 5157 0.150E-01 0.328E-01
RMM: 10 -0.397082919128E+03 -0.15016E-02 -0.11452E-03 5138 0.871E-02 0.357E-01
RMM: 11 -0.397083766781E+03 -0.84765E-03 -0.52505E-04 5127 0.573E-02 0.217E-01
RMM: 12 -0.397084660529E+03 -0.89375E-03 -0.33202E-04 4938 0.452E-02 0.250E-01
RMM: 13 -0.397085443742E+03 -0.78321E-03 -0.24179E-04 4893 0.390E-02 0.166E-01
RMM: 14 -0.397086201507E+03 -0.75777E-03 -0.10261E-04 4799 0.259E-02 0.521E-02
RMM: 15 -0.397087241828E+03 -0.10403E-02 -0.25575E-05 4026 0.116E-02 0.351E-02
RMM: 16 -0.397088153146E+03 -0.91132E-03 -0.19715E-05 3865 0.986E-03 0.223E-02
RMM: 17 -0.397088743908E+03 -0.59076E-03 -0.11612E-05 3501 0.819E-03 0.207E-02
RMM: 18 -0.397088961357E+03 -0.21745E-03 -0.56481E-06 3369 0.576E-03 0.152E-02
RMM: 19 -0.397089334162E+03 -0.37281E-03 -0.55953E-06 3365 0.460E-03 0.107E-02
RMM: 20 -0.397089740676E+03 -0.40651E-03 -0.57068E-06 3375 0.388E-03 0.870E-03
RMM: 21 -0.397089983986E+03 -0.24331E-03 -0.29184E-06 3176 0.320E-03 0.744E-03
RMM: 22 -0.397090116678E+03 -0.13269E-03 -0.16339E-06 3156 0.259E-03 0.675E-03
RMM: 23 -0.397090211669E+03 -0.94991E-04 -0.11132E-06 3083 0.224E-03 0.541E-03
RMM: 24 -0.397090336650E+03 -0.12498E-03 -0.14372E-06 3075 0.211E-03 0.494E-03
RMM: 25 -0.397090442103E+03 -0.10545E-03 -0.13984E-06 3179 0.213E-03 0.404E-03
RMM: 26 -0.397090518867E+03 -0.76764E-04 -0.13498E-06 3110 0.204E-03 0.325E-03
RMM: 27 -0.397090549485E+03 -0.30618E-04 -0.69327E-07 2916 0.176E-03 0.312E-03
RMM: 28 -0.397090565443E+03 -0.15959E-04 -0.52749E-07 2914 0.158E-03 0.271E-03
RMM: 29 -0.397090569833E+03 -0.43902E-05 -0.28674E-07 2632 0.132E-03
88 F= -.40273831E+03 E0= -.40273340E+03 d E =-.189469E+00 mag= 32.0000
curvature: -1.64 expect dE=-0.675E+00 dE for cont linesearch -0.496E-03
trial: gam= 0.79395 g(F)= 0.412E+00 g(S)= 0.000E+00 ort =-0.236E-01 (trialstep = 0.357E+00)
search vector abs. value= 0.153E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.397031309191E+03 0.59256E-01 -0.42276E+01 5120 0.126E+01 0.319E+00
RMM: 2 -0.397181763587E+03 -0.15045E+00 -0.77426E-01 5120 0.203E+00 0.205E+00
RMM: 3 -0.397249748602E+03 -0.67985E-01 -0.78617E-02 5121 0.947E-01 0.473E+00
RMM: 4 -0.397196219894E+03 0.53529E-01 -0.26945E-02 5164 0.489E-01 0.122E+00
RMM: 5 -0.397212527897E+03 -0.16308E-01 -0.12119E-02 5374 0.299E-01 0.176E+00
RMM: 6 -0.397206558345E+03 0.59696E-02 -0.93630E-03 5130 0.242E-01 0.109E+00
RMM: 7 -0.397208656254E+03 -0.20979E-02 -0.68704E-03 5198 0.208E-01 0.127E+00
RMM: 8 -0.397206502823E+03 0.21534E-02 -0.48547E-03 5146 0.175E-01 0.681E-01
RMM: 9 -0.397206511552E+03 -0.87296E-05 -0.17744E-03 5193 0.114E-01 0.400E-01
RMM: 10 -0.397206364662E+03 0.14689E-03 -0.48241E-04 5008 0.577E-02 0.268E-01
RMM: 11 -0.397206659517E+03 -0.29486E-03 -0.25153E-04 4910 0.411E-02 0.201E-01
RMM: 12 -0.397206746096E+03 -0.86578E-04 -0.14402E-04 4785 0.315E-02 0.117E-01
RMM: 13 -0.397207129968E+03 -0.38387E-03 -0.48905E-05 4631 0.178E-02 0.620E-02
RMM: 14 -0.397207335826E+03 -0.20586E-03 -0.14147E-05 3693 0.992E-03 0.524E-02
RMM: 15 -0.397207468062E+03 -0.13224E-03 -0.98468E-06 3505 0.825E-03 0.473E-02
RMM: 16 -0.397207568789E+03 -0.10073E-03 -0.64281E-06 3355 0.678E-03 0.461E-02
RMM: 17 -0.397207727979E+03 -0.15919E-03 -0.10331E-05 3605 0.689E-03 0.418E-02
RMM: 18 -0.397207884577E+03 -0.15660E-03 -0.12306E-05 3667 0.722E-03 0.311E-02
RMM: 19 -0.397207995130E+03 -0.11055E-03 -0.11168E-05 3613 0.749E-03 0.209E-02
RMM: 20 -0.397208056922E+03 -0.61793E-04 -0.11229E-05 3610 0.684E-03 0.155E-02
RMM: 21 -0.397208070787E+03 -0.13864E-04 -0.84078E-06 3521 0.628E-03 0.138E-02
RMM: 22 -0.397208075802E+03 -0.50158E-05 -0.49389E-06 3392 0.501E-03
89 F= -.40284977E+03 E0= -.40284140E+03 d E =-.111459E+00 mag= 32.0000
trial-energy change: -0.111459 1 .order -0.111470 -0.140621 -0.082320
step: 0.8614(harm= 0.8614) dis= 0.05956 next Energy= -402.907895 (dE=-0.170E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.396917662311E+03 0.29041E+00 -0.84338E+01 5120 0.178E+01 0.455E+00
RMM: 2 -0.397237319707E+03 -0.31966E+00 -0.15809E+00 5120 0.293E+00 0.377E+00
RMM: 3 -0.397505124885E+03 -0.26781E+00 -0.24516E-01 5122 0.158E+00 0.106E+01
RMM: 4 -0.397226758882E+03 0.27837E+00 -0.10615E-01 5122 0.946E-01 0.206E+00
RMM: 5 -0.397276022636E+03 -0.49264E-01 -0.32689E-02 5360 0.507E-01 0.237E+00
RMM: 6 -0.397280190920E+03 -0.41683E-02 -0.17872E-02 5120 0.330E-01 0.309E+00
RMM: 7 -0.397266031203E+03 0.14160E-01 -0.14205E-02 5249 0.314E-01 0.134E+00
RMM: 8 -0.397280725882E+03 -0.14695E-01 -0.13052E-02 5132 0.292E-01 0.204E+00
RMM: 9 -0.397269965594E+03 0.10760E-01 -0.81328E-03 5202 0.233E-01 0.980E-01
RMM: 10 -0.397272210014E+03 -0.22444E-02 -0.33676E-03 5177 0.153E-01 0.912E-01
RMM: 11 -0.397270805737E+03 0.14043E-02 -0.15789E-03 5159 0.109E-01 0.350E-01
RMM: 12 -0.397271450487E+03 -0.64475E-03 -0.76065E-04 5134 0.732E-02 0.161E-01
RMM: 13 -0.397271806900E+03 -0.35641E-03 -0.13738E-04 4828 0.324E-02 0.986E-02
RMM: 14 -0.397271964785E+03 -0.15789E-03 -0.53736E-05 4222 0.191E-02 0.950E-02
RMM: 15 -0.397272097841E+03 -0.13306E-03 -0.29394E-05 3976 0.146E-02 0.868E-02
RMM: 16 -0.397272226329E+03 -0.12849E-03 -0.15614E-05 3716 0.106E-02 0.781E-02
RMM: 17 -0.397272359792E+03 -0.13346E-03 -0.14581E-05 3655 0.891E-03 0.625E-02
RMM: 18 -0.397272483526E+03 -0.12373E-03 -0.12498E-05 3627 0.857E-03 0.369E-02
RMM: 19 -0.397272578084E+03 -0.94558E-04 -0.88748E-06 3487 0.715E-03 0.306E-02
RMM: 20 -0.397272660090E+03 -0.82006E-04 -0.88302E-06 3542 0.652E-03 0.321E-02
RMM: 21 -0.397272715215E+03 -0.55125E-04 -0.84379E-06 3554 0.643E-03 0.217E-02
RMM: 22 -0.397272743839E+03 -0.28624E-04 -0.50201E-06 3367 0.473E-03 0.156E-02
RMM: 23 -0.397272756444E+03 -0.12605E-04 -0.23748E-06 3211 0.375E-03 0.132E-02
RMM: 24 -0.397272762694E+03 -0.62507E-05 -0.15013E-06 3201 0.289E-03
90 F= -.40290584E+03 E0= -.40289353E+03 d E =-.167535E+00 mag= 32.0000
curvature: -1.68 expect dE=-0.775E+00 dE for cont linesearch -0.145E-03
trial: gam= 1.00305 g(F)= 0.462E+00 g(S)= 0.000E+00 ort =-0.115E-01 (trialstep = 0.354E+00)
search vector abs. value= 0.198E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.397203496978E+03 0.69259E-01 -0.54546E+01 5120 0.143E+01 0.336E+00
RMM: 2 -0.397427804703E+03 -0.22431E+00 -0.10151E+00 5122 0.233E+00 0.510E+00
RMM: 3 -0.397587529539E+03 -0.15972E+00 -0.21394E-01 5125 0.142E+00 0.104E+01
RMM: 4 -0.397372966005E+03 0.21456E+00 -0.94748E-02 5127 0.892E-01 0.249E+00
RMM: 5 -0.397403462570E+03 -0.30497E-01 -0.30694E-02 5297 0.499E-01 0.212E+00
RMM: 6 -0.397414925764E+03 -0.11463E-01 -0.12538E-02 5151 0.288E-01 0.311E+00
RMM: 7 -0.397401373608E+03 0.13552E-01 -0.15011E-02 5166 0.321E-01 0.145E+00
RMM: 8 -0.397404765535E+03 -0.33919E-02 -0.90497E-03 5234 0.254E-01 0.140E+00
RMM: 9 -0.397404876843E+03 -0.11131E-03 -0.63022E-03 5174 0.200E-01 0.116E+00
RMM: 10 -0.397405061270E+03 -0.18443E-03 -0.37186E-03 5234 0.162E-01 0.722E-01
RMM: 11 -0.397404863139E+03 0.19813E-03 -0.19198E-03 5143 0.114E-01 0.432E-01
RMM: 12 -0.397405304650E+03 -0.44151E-03 -0.54324E-04 5128 0.623E-02 0.226E-01
RMM: 13 -0.397405954838E+03 -0.65019E-03 -0.26565E-04 4999 0.409E-02 0.197E-01
RMM: 14 -0.397406392501E+03 -0.43766E-03 -0.19193E-04 4899 0.329E-02 0.178E-01
RMM: 15 -0.397406645993E+03 -0.25349E-03 -0.11009E-04 4797 0.253E-02 0.173E-01
RMM: 16 -0.397407093131E+03 -0.44714E-03 -0.13331E-04 4858 0.257E-02 0.180E-01
RMM: 17 -0.397406468580E+03 0.62455E-03 -0.69203E-05 4532 0.265E-02 0.187E-01
RMM: 18 -0.397407547416E+03 -0.10788E-02 -0.45538E-04 5062 0.518E-02 0.178E-01
RMM: 19 -0.397407505214E+03 0.42202E-04 -0.92496E-04 5157 0.741E-02 0.145E-01
RMM: 20 -0.397407872675E+03 -0.36746E-03 -0.10283E-03 5121 0.736E-02 0.179E-01
RMM: 21 -0.397408770811E+03 -0.89814E-03 -0.56787E-04 5115 0.558E-02 0.116E-01
RMM: 22 -0.397409607044E+03 -0.83623E-03 -0.16626E-04 4880 0.353E-02 0.731E-02
RMM: 23 -0.397408978341E+03 0.62870E-03 -0.52905E-04 5087 0.541E-02 0.531E-02
RMM: 24 -0.397409921619E+03 -0.94328E-03 -0.11896E-04 4748 0.340E-02 0.698E-02
RMM: 25 -0.397409972432E+03 -0.50813E-04 -0.14330E-05 3594 0.115E-02 0.337E-02
RMM: 26 -0.397409995029E+03 -0.22597E-04 -0.26008E-05 3910 0.122E-02 0.399E-02
RMM: 27 -0.397410092024E+03 -0.96995E-04 -0.14063E-05 3596 0.898E-03 0.377E-02
RMM: 28 -0.397410113586E+03 -0.21562E-04 -0.12688E-05 3546 0.810E-03 0.209E-02
RMM: 29 -0.397410113692E+03 -0.10629E-06 -0.18046E-05 3687 0.935E-03
91 F= -.40303483E+03 E0= -.40302260E+03 d E =-.128989E+00 mag= 32.0000
trial-energy change: -0.128989 1 .order -0.126486 -0.159655 -0.093317
step: 0.6989(harm= 0.8527) dis= 0.06312 next Energy= -403.082506 (dE=-0.177E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.397283520043E+03 0.12659E+00 -0.51596E+01 5120 0.139E+01 0.327E+00
RMM: 2 -0.397491459994E+03 -0.20794E+00 -0.95399E-01 5120 0.224E+00 0.483E+00
RMM: 3 -0.397651904200E+03 -0.16044E+00 -0.19916E-01 5127 0.137E+00 0.977E+00
RMM: 4 -0.397429667963E+03 0.22224E+00 -0.81832E-02 5128 0.841E-01 0.128E+00
RMM: 5 -0.397479563568E+03 -0.49896E-01 -0.24148E-02 5311 0.435E-01 0.269E+00
RMM: 6 -0.397475518256E+03 0.40453E-02 -0.13120E-02 5128 0.296E-01 0.219E+00
RMM: 7 -0.397471520572E+03 0.39977E-02 -0.11631E-02 5249 0.292E-01 0.122E+00
RMM: 8 -0.397473014166E+03 -0.14936E-02 -0.65235E-03 5145 0.209E-01 0.103E+00
RMM: 9 -0.397474364268E+03 -0.13501E-02 -0.38683E-03 5220 0.157E-01 0.106E+00
RMM: 10 -0.397472136384E+03 0.22279E-02 -0.23919E-03 5158 0.128E-01 0.420E-01
RMM: 11 -0.397473094976E+03 -0.95859E-03 -0.68566E-04 5125 0.727E-02 0.270E-01
RMM: 12 -0.397473634536E+03 -0.53956E-03 -0.53609E-04 5017 0.574E-02 0.445E-01
RMM: 13 -0.397473250792E+03 0.38374E-03 -0.36246E-04 4936 0.507E-02 0.138E-01
RMM: 14 -0.397473543963E+03 -0.29317E-03 -0.74057E-05 4734 0.239E-02 0.971E-02
RMM: 15 -0.397473601678E+03 -0.57715E-04 -0.45839E-05 4184 0.179E-02 0.767E-02
RMM: 16 -0.397473637467E+03 -0.35789E-04 -0.26901E-05 3922 0.141E-02 0.524E-02
RMM: 17 -0.397473683008E+03 -0.45542E-04 -0.12665E-05 3660 0.949E-03 0.342E-02
RMM: 18 -0.397473741283E+03 -0.58274E-04 -0.81610E-06 3388 0.736E-03 0.257E-02
RMM: 19 -0.397473789077E+03 -0.47794E-04 -0.44255E-06 3312 0.559E-03 0.183E-02
RMM: 20 -0.397473811172E+03 -0.22096E-04 -0.16980E-06 3170 0.334E-03 0.127E-02
RMM: 21 -0.397473839270E+03 -0.28098E-04 -0.13644E-06 3177 0.282E-03 0.110E-02
RMM: 22 -0.397473865221E+03 -0.25951E-04 -0.12458E-06 3144 0.262E-03 0.937E-03
RMM: 23 -0.397473889290E+03 -0.24070E-04 -0.12432E-06 3178 0.258E-03 0.524E-03
RMM: 24 -0.397473903750E+03 -0.14459E-04 -0.66369E-07 2962 0.194E-03 0.463E-03
RMM: 25 -0.397473918049E+03 -0.14299E-04 -0.59390E-07 2951 0.164E-03 0.432E-03
RMM: 26 -0.397473927380E+03 -0.93313E-05 -0.36709E-07 2792 0.142E-03
92 F= -.40309007E+03 E0= -.40307712E+03 d E =-.184230E+00 mag= 32.0000
curvature: -1.70 expect dE=-0.962E+00 dE for cont linesearch -0.272E-02
trial: gam= 1.06258 g(F)= 0.567E+00 g(S)= 0.000E+00 ort = 0.564E-01 (trialstep = 0.287E+00)
search vector abs. value= 0.292E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.397473141868E+03 0.77618E-03 -0.56538E+01 5120 0.149E+01 0.274E+00
RMM: 2 -0.397629889130E+03 -0.15675E+00 -0.10506E+00 5122 0.233E+00 0.268E+00
RMM: 3 -0.397777249975E+03 -0.14736E+00 -0.13919E-01 5125 0.125E+00 0.817E+00
RMM: 4 -0.397611473958E+03 0.16578E+00 -0.58234E-02 5135 0.724E-01 0.122E+00
RMM: 5 -0.397643883105E+03 -0.32409E-01 -0.15890E-02 5369 0.356E-01 0.164E+00
RMM: 6 -0.397644800777E+03 -0.91767E-03 -0.73850E-03 5131 0.210E-01 0.173E+00
RMM: 7 -0.397642960360E+03 0.18404E-02 -0.68551E-03 5251 0.217E-01 0.141E+00
RMM: 8 -0.397641971983E+03 0.98838E-03 -0.70677E-03 5147 0.217E-01 0.932E-01
RMM: 9 -0.397642660845E+03 -0.68886E-03 -0.35722E-03 5191 0.151E-01 0.772E-01
RMM: 10 -0.397642310048E+03 0.35080E-03 -0.16660E-03 5131 0.103E-01 0.587E-01
RMM: 11 -0.397642105073E+03 0.20498E-03 -0.70633E-04 5073 0.727E-02 0.242E-01
RMM: 12 -0.397642768945E+03 -0.66387E-03 -0.31540E-04 4887 0.466E-02 0.343E-01
RMM: 13 -0.397642566302E+03 0.20264E-03 -0.19694E-04 4805 0.366E-02 0.108E-01
RMM: 14 -0.397642837577E+03 -0.27128E-03 -0.51223E-05 4614 0.184E-02 0.746E-02
RMM: 15 -0.397642959144E+03 -0.12157E-03 -0.29351E-05 3971 0.149E-02 0.684E-02
RMM: 16 -0.397643043161E+03 -0.84016E-04 -0.13557E-05 3624 0.108E-02 0.389E-02
RMM: 17 -0.397643218757E+03 -0.17560E-03 -0.10023E-05 3531 0.781E-03 0.272E-02
RMM: 18 -0.397643364454E+03 -0.14570E-03 -0.62137E-06 3368 0.586E-03 0.250E-02
RMM: 19 -0.397643428858E+03 -0.64404E-04 -0.25946E-06 3295 0.387E-03 0.184E-02
RMM: 20 -0.397643485794E+03 -0.56936E-04 -0.15864E-06 3195 0.293E-03 0.163E-02
RMM: 21 -0.397643560231E+03 -0.74438E-04 -0.17177E-06 3272 0.266E-03 0.133E-02
RMM: 22 -0.397643662253E+03 -0.10202E-03 -0.24332E-06 3361 0.295E-03 0.880E-03
RMM: 23 -0.397643740236E+03 -0.77984E-04 -0.22784E-06 3317 0.271E-03 0.535E-03
RMM: 24 -0.397643785016E+03 -0.44780E-04 -0.13782E-06 3214 0.225E-03 0.737E-03
RMM: 25 -0.397643800643E+03 -0.15627E-04 -0.57870E-07 2950 0.188E-03 0.466E-03
RMM: 26 -0.397643812275E+03 -0.11632E-04 -0.35928E-07 2618 0.137E-03 0.334E-03
RMM: 27 -0.397643822224E+03 -0.99489E-05 -0.33551E-07 2678 0.132E-03
93 F= -.40325108E+03 E0= -.40323826E+03 d E =-.161006E+00 mag= 32.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.161006 1 .order -0.161081 -0.179883 -0.142278
step: 1.1469(harm= 1.3716) dis= 0.13362 next Energy= -403.520312 (dE=-0.430E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.396280613673E+03 0.13632E+01 -0.50846E+02 5120 0.448E+01 0.847E+00
RMM: 2 -0.397989093456E+03 -0.17085E+01 -0.10713E+01 5122 0.740E+00 0.104E+01
RMM: 3 -0.398971424785E+03 -0.98233E+00 -0.15530E+00 5124 0.396E+00 0.235E+01
RMM: 4 -0.398209475845E+03 0.76195E+00 -0.49798E-01 5180 0.189E+00 0.114E+01
RMM: 5 -0.397877878525E+03 0.33160E+00 -0.27041E-01 5326 0.140E+00 0.419E+00
RMM: 6 -0.397958052129E+03 -0.80174E-01 -0.89940E-02 5141 0.749E-01 0.598E+00
RMM: 7 -0.397902897362E+03 0.55155E-01 -0.61261E-02 5249 0.627E-01 0.327E+00
RMM: 8 -0.397950267405E+03 -0.47370E-01 -0.51103E-02 5132 0.580E-01 0.437E+00
RMM: 9 -0.397919916061E+03 0.30351E-01 -0.41008E-02 5246 0.522E-01 0.309E+00
RMM: 10 -0.397917285293E+03 0.26308E-02 -0.30898E-02 5140 0.458E-01 0.264E+00
RMM: 11 -0.397914624247E+03 0.26610E-02 -0.16796E-02 5234 0.326E-01 0.199E+00
RMM: 12 -0.397911038398E+03 0.35858E-02 -0.10382E-02 5124 0.251E-01 0.129E+00
RMM: 13 -0.397914615177E+03 -0.35768E-02 -0.61553E-03 5243 0.202E-01 0.962E-01
RMM: 14 -0.397914635926E+03 -0.20749E-04 -0.29308E-03 5142 0.142E-01 0.602E-01
RMM: 15 -0.397915472096E+03 -0.83617E-03 -0.67123E-04 5124 0.670E-02 0.281E-01
RMM: 16 -0.397916572848E+03 -0.11008E-02 -0.33349E-04 5069 0.462E-02 0.219E-01
RMM: 17 -0.397917211956E+03 -0.63911E-03 -0.14304E-04 4822 0.324E-02 0.158E-01
RMM: 18 -0.397917798874E+03 -0.58692E-03 -0.67823E-05 4733 0.201E-02 0.776E-02
RMM: 19 -0.397918649148E+03 -0.85027E-03 -0.48841E-05 4620 0.158E-02 0.764E-02
RMM: 20 -0.397919430913E+03 -0.78176E-03 -0.30879E-05 4104 0.116E-02 0.613E-02
RMM: 21 -0.397919880948E+03 -0.45004E-03 -0.17635E-05 3730 0.998E-03 0.606E-02
RMM: 22 -0.397920159145E+03 -0.27820E-03 -0.11155E-05 3548 0.745E-03 0.530E-02
RMM: 23 -0.397920602298E+03 -0.44315E-03 -0.16722E-05 3770 0.851E-03 0.458E-02
RMM: 24 -0.397920943319E+03 -0.34102E-03 -0.13872E-05 3643 0.732E-03 0.187E-02
RMM: 25 -0.397921223638E+03 -0.28032E-03 -0.10468E-05 3601 0.617E-03 0.153E-02
RMM: 26 -0.397921367208E+03 -0.14357E-03 -0.51349E-06 3403 0.504E-03 0.916E-03
RMM: 27 -0.397921474987E+03 -0.10778E-03 -0.39872E-06 3312 0.413E-03 0.124E-02
RMM: 28 -0.397921531230E+03 -0.56244E-04 -0.22495E-06 3241 0.339E-03 0.805E-03
RMM: 29 -0.397921567725E+03 -0.36495E-04 -0.14062E-06 3122 0.234E-03 0.520E-03
RMM: 30 -0.397921596519E+03 -0.28794E-04 -0.91831E-07 3116 0.209E-03 0.391E-03
RMM: 31 -0.397921611216E+03 -0.14696E-04 -0.47631E-07 2869 0.164E-03 0.363E-03
RMM: 32 -0.397921622219E+03 -0.11003E-04 -0.25935E-07 2518 0.128E-03 0.258E-03
RMM: 33 -0.397921631806E+03 -0.95869E-05 -0.21553E-07 2466 0.118E-03
94 F= -.40349881E+03 E0= -.40348543E+03 d E =-.408740E+00 mag= 32.0000
curvature: -3.06 expect dE=-0.339E+01 dE for cont linesearch -0.633E-02
trial: gam= 1.95834 g(F)= 0.111E+01 g(S)= 0.000E+00 ort = 0.778E-01 (trialstep = 0.106E+00)
search vector abs. value= 0.126E+02
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.397961971140E+03 -0.40349E-01 -0.32599E+01 5120 0.112E+01 0.207E+00
RMM: 2 -0.398045519354E+03 -0.83548E-01 -0.59252E-01 5120 0.174E+00 0.145E+00
RMM: 3 -0.398103260150E+03 -0.57741E-01 -0.62207E-02 5123 0.853E-01 0.478E+00
RMM: 4 -0.398044973074E+03 0.58287E-01 -0.23504E-02 5139 0.450E-01 0.131E+00
RMM: 5 -0.398056767443E+03 -0.11794E-01 -0.82287E-03 5423 0.258E-01 0.131E+00
RMM: 6 -0.398053978606E+03 0.27888E-02 -0.38030E-03 5120 0.158E-01 0.664E-01
RMM: 7 -0.398054709980E+03 -0.73137E-03 -0.26840E-03 5230 0.129E-01 0.639E-01
RMM: 8 -0.398055796750E+03 -0.10868E-02 -0.22865E-03 5146 0.117E-01 0.926E-01
RMM: 9 -0.398054048513E+03 0.17482E-02 -0.16416E-03 5188 0.102E-01 0.344E-01
RMM: 10 -0.398054879665E+03 -0.83115E-03 -0.58079E-04 5063 0.648E-02 0.355E-01
RMM: 11 -0.398054685017E+03 0.19465E-03 -0.25699E-04 4856 0.417E-02 0.142E-01
RMM: 12 -0.398055065749E+03 -0.38073E-03 -0.78144E-05 4779 0.238E-02 0.901E-02
RMM: 13 -0.398055262655E+03 -0.19691E-03 -0.67478E-05 4270 0.205E-02 0.121E-01
RMM: 14 -0.398055341547E+03 -0.78892E-04 -0.42288E-05 4054 0.174E-02 0.104E-01
RMM: 15 -0.398055375788E+03 -0.34241E-04 -0.22843E-05 3799 0.138E-02 0.497E-02
RMM: 16 -0.398055419984E+03 -0.44196E-04 -0.85323E-06 3365 0.843E-03 0.353E-02
RMM: 17 -0.398055507630E+03 -0.87645E-04 -0.52173E-06 3306 0.594E-03 0.208E-02
RMM: 18 -0.398055667981E+03 -0.16035E-03 -0.36284E-06 3346 0.453E-03 0.119E-02
RMM: 19 -0.398055753967E+03 -0.85986E-04 -0.13912E-06 3185 0.295E-03 0.117E-02
RMM: 20 -0.398055832029E+03 -0.78061E-04 -0.10922E-06 3163 0.238E-03 0.131E-02
RMM: 21 -0.398055892691E+03 -0.60662E-04 -0.88538E-07 3110 0.222E-03 0.104E-02
RMM: 22 -0.398055928655E+03 -0.35965E-04 -0.52195E-07 2959 0.172E-03 0.901E-03
RMM: 23 -0.398055983012E+03 -0.54356E-04 -0.66730E-07 3120 0.179E-03 0.677E-03
RMM: 24 -0.398056057223E+03 -0.74211E-04 -0.12522E-06 3261 0.224E-03 0.565E-03
RMM: 25 -0.398056107074E+03 -0.49852E-04 -0.10366E-06 3190 0.203E-03 0.441E-03
RMM: 26 -0.398056125486E+03 -0.18411E-04 -0.45863E-07 2928 0.164E-03 0.362E-03
RMM: 27 -0.398056135031E+03 -0.95454E-05 -0.31522E-07 2664 0.135E-03
95 F= -.40362344E+03 E0= -.40360996E+03 d E =-.124627E+00 mag= 32.0000
ZBRENT: can't locate minimum, use default step
trial-energy change: -0.124627 1 .order -0.124674 -0.133942 -0.115405
step: 0.4249(harm= 0.7676) dis= 0.09899 next Energy= -403.982727 (dE=-0.484E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.397456132519E+03 0.59999E+00 -0.29329E+02 5120 0.337E+01 0.646E+00
RMM: 2 -0.398462138247E+03 -0.10060E+01 -0.58951E+00 5127 0.555E+00 0.835E+00
RMM: 3 -0.399201060789E+03 -0.73892E+00 -0.98267E-01 5124 0.309E+00 0.212E+01
RMM: 4 -0.398488526134E+03 0.71253E+00 -0.35524E-01 5143 0.160E+00 0.111E+01
RMM: 5 -0.398314214808E+03 0.17431E+00 -0.17090E-01 5332 0.111E+00 0.431E+00
RMM: 6 -0.398342255165E+03 -0.28040E-01 -0.72844E-02 5127 0.706E-01 0.332E+00
RMM: 7 -0.398339124915E+03 0.31303E-02 -0.29572E-02 5214 0.443E-01 0.275E+00
RMM: 8 -0.398342386147E+03 -0.32612E-02 -0.21158E-02 5164 0.364E-01 0.298E+00
RMM: 9 -0.398347022513E+03 -0.46364E-02 -0.24081E-02 5171 0.388E-01 0.264E+00
RMM: 10 -0.398333526531E+03 0.13496E-01 -0.15980E-02 5225 0.341E-01 0.998E-01
RMM: 11 -0.398338524452E+03 -0.49979E-02 -0.32506E-03 5134 0.148E-01 0.874E-01
RMM: 12 -0.398339628408E+03 -0.11040E-02 -0.21786E-03 5134 0.113E-01 0.885E-01
RMM: 13 -0.398340898459E+03 -0.12701E-02 -0.21745E-03 5170 0.116E-01 0.645E-01
RMM: 14 -0.398343006512E+03 -0.21081E-02 -0.18778E-03 5184 0.108E-01 0.581E-01
RMM: 15 -0.398343459217E+03 -0.45271E-03 -0.12833E-03 5130 0.888E-02 0.543E-01
RMM: 16 -0.398343152149E+03 0.30707E-03 -0.61258E-04 5120 0.617E-02 0.502E-01
RMM: 17 -0.398343205624E+03 -0.53476E-04 -0.32303E-04 5018 0.422E-02 0.458E-01
RMM: 18 -0.398343541106E+03 -0.33548E-03 -0.25996E-04 5027 0.378E-02 0.325E-01
RMM: 19 -0.398344541293E+03 -0.10002E-02 -0.96203E-04 5143 0.750E-02 0.231E-01
RMM: 20 -0.398345530046E+03 -0.98875E-03 -0.25275E-04 4987 0.401E-02 0.234E-01
RMM: 21 -0.398346113189E+03 -0.58314E-03 -0.13275E-04 4900 0.294E-02 0.165E-01
RMM: 22 -0.398346946671E+03 -0.83348E-03 -0.11559E-04 4872 0.261E-02 0.860E-02
RMM: 23 -0.398347546254E+03 -0.59958E-03 -0.49455E-05 4531 0.166E-02 0.911E-02
RMM: 24 -0.398348080498E+03 -0.53424E-03 -0.41475E-05 4296 0.149E-02 0.532E-02
RMM: 25 -0.398348488881E+03 -0.40838E-03 -0.24280E-05 3843 0.115E-02 0.652E-02
RMM: 26 -0.398348656540E+03 -0.16766E-03 -0.14387E-05 3608 0.905E-03 0.632E-02
RMM: 27 -0.398348644136E+03 0.12404E-04 -0.39235E-06 3300 0.619E-03 0.648E-02
RMM: 28 -0.398348651370E+03 -0.72336E-05 -0.20033E-06 3259 0.439E-03
96 F= -.40388786E+03 E0= -.40387648E+03 d E =-.389045E+00 mag= 32.0000
curvature: -2.81 expect dE=-0.130E+01 dE for cont linesearch -0.757E-01
ZBRENT: increasing intervall
opt : 1.0623 next Energy= -403.938834 (dE=-0.440E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.394388865908E+03 0.39598E+01 -0.11709E+03 5120 0.680E+01 0.145E+01
RMM: 2 -0.402005106028E+03 -0.76162E+01 -0.31477E+01 5120 0.128E+01 0.319E+01
RMM: 3 -0.399448011872E+03 0.25571E+01 -0.59042E+00 5121 0.718E+00 0.203E+01
RMM: 4 -0.399357903368E+03 0.90109E-01 -0.11492E+00 5176 0.275E+00 0.217E+01
RMM: 5 -0.398377579328E+03 0.98032E+00 -0.70103E-01 5385 0.203E+00 0.109E+01
RMM: 6 -0.398322146275E+03 0.55433E-01 -0.26935E-01 5133 0.128E+00 0.629E+00
RMM: 7 -0.398381385494E+03 -0.59239E-01 -0.13932E-01 5201 0.926E-01 0.698E+00
RMM: 8 -0.398350987885E+03 0.30398E-01 -0.10796E-01 5169 0.780E-01 0.490E+00
RMM: 9 -0.398349786839E+03 0.12010E-02 -0.86095E-02 5205 0.709E-01 0.474E+00
RMM: 10 -0.398333808842E+03 0.15978E-01 -0.29672E-02 5192 0.437E-01 0.240E+00
RMM: 11 -0.398351427276E+03 -0.17618E-01 -0.29673E-02 5173 0.410E-01 0.251E+00
RMM: 12 -0.398349831736E+03 0.15955E-02 -0.22852E-02 5190 0.364E-01 0.166E+00
RMM: 13 -0.398359215114E+03 -0.93834E-02 -0.12419E-02 5183 0.277E-01 0.148E+00
RMM: 14 -0.398361361545E+03 -0.21464E-02 -0.56095E-03 5184 0.192E-01 0.111E+00
RMM: 15 -0.398366392230E+03 -0.50307E-02 -0.21143E-03 5162 0.109E-01 0.907E-01
RMM: 16 -0.398376971614E+03 -0.10579E-01 -0.54522E-03 5167 0.181E-01 0.111E+00
RMM: 17 -0.398379190701E+03 -0.22191E-02 -0.54387E-03 5166 0.183E-01 0.803E-01
RMM: 18 -0.398380789241E+03 -0.15985E-02 -0.14822E-03 5186 0.103E-01 0.446E-01
RMM: 19 -0.398383803854E+03 -0.30146E-02 -0.72911E-04 5122 0.684E-02 0.495E-01
RMM: 20 -0.398385323424E+03 -0.15196E-02 -0.27144E-04 4966 0.414E-02 0.382E-01
RMM: 21 -0.398387123091E+03 -0.17997E-02 -0.40272E-04 4995 0.464E-02 0.193E-01
RMM: 22 -0.398389185666E+03 -0.20626E-02 -0.16697E-04 4870 0.327E-02 0.100E-01
RMM: 23 -0.398390265186E+03 -0.10795E-02 -0.56969E-05 4630 0.188E-02 0.106E-01
RMM: 24 -0.398390693371E+03 -0.42818E-03 -0.32796E-05 3969 0.147E-02 0.103E-01
RMM: 25 -0.398391268700E+03 -0.57533E-03 -0.38519E-05 4163 0.135E-02 0.853E-02
RMM: 26 -0.398392218519E+03 -0.94982E-03 -0.75725E-05 4795 0.193E-02 0.618E-02
RMM: 27 -0.398392789977E+03 -0.57146E-03 -0.26237E-05 3909 0.124E-02 0.297E-02
RMM: 28 -0.398393222928E+03 -0.43295E-03 -0.11966E-05 3547 0.763E-03 0.263E-02
RMM: 29 -0.398393727002E+03 -0.50407E-03 -0.14116E-05 3689 0.802E-03 0.233E-02
RMM: 30 -0.398393998072E+03 -0.27107E-03 -0.83900E-06 3448 0.612E-03 0.181E-02
RMM: 31 -0.398394131921E+03 -0.13385E-03 -0.46007E-06 3330 0.513E-03 0.185E-02
RMM: 32 -0.398394167993E+03 -0.36072E-04 -0.18525E-06 3201 0.338E-03 0.164E-02
RMM: 33 -0.398394260695E+03 -0.92702E-04 -0.19884E-06 3246 0.321E-03 0.763E-03
RMM: 34 -0.398394374791E+03 -0.11410E-03 -0.22199E-06 3262 0.265E-03 0.550E-03
RMM: 35 -0.398394439273E+03 -0.64482E-04 -0.13233E-06 3257 0.247E-03 0.627E-03
RMM: 36 -0.398394462130E+03 -0.22857E-04 -0.66353E-07 2984 0.184E-03 0.479E-03
RMM: 37 -0.398394482834E+03 -0.20704E-04 -0.57593E-07 3060 0.174E-03 0.445E-03
RMM: 38 -0.398394496815E+03 -0.13981E-04 -0.31442E-07 2658 0.139E-03 0.311E-03
RMM: 39 -0.398394503104E+03 -0.62890E-05 -0.13344E-07 2377 0.117E-03
97 F= -.40388701E+03 E0= -.40388039E+03 d E =-.388198E+00 mag= 31.9998
curvature: -1.89 expect dE=-0.353E+01 dE for cont linesearch -0.680E-01
ZBRENT: bracketing found
ZBRENT: interpolating
opt : 0.7207 next Energy= -403.974100 (dE=-0.475E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.397427589238E+03 0.96691E+00 -0.33749E+02 5120 0.362E+01 0.689E+00
RMM: 2 -0.398399306214E+03 -0.97172E+00 -0.68654E+00 5120 0.601E+00 0.604E+00
RMM: 3 -0.398794880353E+03 -0.39557E+00 -0.67177E-01 5125 0.274E+00 0.120E+01
RMM: 4 -0.398512445312E+03 0.28244E+00 -0.23742E-01 5167 0.138E+00 0.656E+00
RMM: 5 -0.398458864316E+03 0.53581E-01 -0.10249E-01 5393 0.875E-01 0.268E+00
RMM: 6 -0.398489029255E+03 -0.30165E-01 -0.45236E-02 5125 0.504E-01 0.411E+00
RMM: 7 -0.398453810903E+03 0.35218E-01 -0.37206E-02 5187 0.479E-01 0.235E+00
RMM: 8 -0.398466845592E+03 -0.13035E-01 -0.33995E-02 5143 0.456E-01 0.249E+00
RMM: 9 -0.398451923831E+03 0.14922E-01 -0.15837E-02 5168 0.319E-01 0.877E-01
RMM: 10 -0.398458194876E+03 -0.62710E-02 -0.47068E-03 5201 0.175E-01 0.102E+00
RMM: 11 -0.398457878153E+03 0.31672E-03 -0.40807E-03 5147 0.153E-01 0.888E-01
RMM: 12 -0.398459157858E+03 -0.12797E-02 -0.17864E-03 5148 0.114E-01 0.517E-01
RMM: 13 -0.398460908057E+03 -0.17502E-02 -0.58074E-04 5069 0.635E-02 0.601E-01
RMM: 14 -0.398460870178E+03 0.37879E-04 -0.29674E-04 4896 0.461E-02 0.596E-01
RMM: 15 -0.398461260576E+03 -0.39040E-03 -0.24046E-04 4922 0.379E-02 0.536E-01
RMM: 16 -0.398461824593E+03 -0.56402E-03 -0.30916E-04 4951 0.421E-02 0.462E-01
RMM: 17 -0.398463782912E+03 -0.19583E-02 -0.87420E-04 5119 0.710E-02 0.283E-01
RMM: 18 -0.398466224093E+03 -0.24412E-02 -0.11936E-03 5173 0.817E-02 0.217E-01
RMM: 19 -0.398467606171E+03 -0.13821E-02 -0.18098E-04 4927 0.327E-02 0.227E-01
RMM: 20 -0.398468278338E+03 -0.67217E-03 -0.14770E-04 4933 0.297E-02 0.148E-01
RMM: 21 -0.398468899295E+03 -0.62096E-03 -0.21193E-04 4973 0.349E-02 0.755E-02
RMM: 22 -0.398469255921E+03 -0.35663E-03 -0.51043E-05 4340 0.176E-02 0.643E-02
RMM: 23 -0.398469497131E+03 -0.24121E-03 -0.15698E-05 3628 0.102E-02 0.442E-02
RMM: 24 -0.398470006424E+03 -0.50929E-03 -0.22247E-05 3840 0.104E-02 0.496E-02
RMM: 25 -0.398470430756E+03 -0.42433E-03 -0.15168E-05 3685 0.949E-03 0.415E-02
RMM: 26 -0.398470739764E+03 -0.30901E-03 -0.75090E-06 3506 0.700E-03 0.418E-02
RMM: 27 -0.398470968531E+03 -0.22877E-03 -0.60577E-06 3422 0.522E-03 0.131E-02
RMM: 28 -0.398471150895E+03 -0.18236E-03 -0.34286E-06 3321 0.371E-03 0.159E-02
RMM: 29 -0.398471287339E+03 -0.13644E-03 -0.21717E-06 3248 0.303E-03 0.933E-03
RMM: 30 -0.398471411967E+03 -0.12463E-03 -0.19522E-06 3260 0.275E-03 0.121E-02
RMM: 31 -0.398471496620E+03 -0.84652E-04 -0.15279E-06 3174 0.244E-03 0.511E-03
RMM: 32 -0.398471548202E+03 -0.51582E-04 -0.94790E-07 3041 0.202E-03 0.477E-03
RMM: 33 -0.398471582901E+03 -0.34699E-04 -0.66482E-07 2928 0.168E-03 0.398E-03
RMM: 34 -0.398471604098E+03 -0.21197E-04 -0.36096E-07 2597 0.140E-03 0.298E-03
RMM: 35 -0.398471625108E+03 -0.21010E-04 -0.36413E-07 2569 0.128E-03 0.264E-03
RMM: 36 -0.398471637390E+03 -0.12282E-04 -0.26340E-07 2480 0.123E-03 0.242E-03
RMM: 37 -0.398471643021E+03 -0.56309E-05 -0.98928E-08 2062 0.107E-03
98 F= -.40398803E+03 E0= -.40398003E+03 d E =-.489219E+00 mag= 32.0000
curvature: -2.40 expect dE=-0.195E+01 dE for cont linesearch -0.748E-03
trial: gam= 0.73289 g(F)= 0.810E+00 g(S)= 0.000E+00 ort = 0.627E-01 (trialstep = 0.229E+00)
search vector abs. value= 0.768E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.398359494335E+03 0.11214E+00 -0.93445E+01 5120 0.191E+01 0.369E+00
RMM: 2 -0.398685982338E+03 -0.32649E+00 -0.17641E+00 5120 0.303E+00 0.592E+00
RMM: 3 -0.398882218095E+03 -0.19624E+00 -0.32245E-01 5120 0.181E+00 0.112E+01
RMM: 4 -0.398608943153E+03 0.27327E+00 -0.11327E-01 5131 0.969E-01 0.333E+00
RMM: 5 -0.398635102713E+03 -0.26160E-01 -0.26159E-02 5397 0.453E-01 0.235E+00
RMM: 6 -0.398642422995E+03 -0.73203E-02 -0.17755E-02 5125 0.334E-01 0.179E+00
RMM: 7 -0.398638907871E+03 0.35151E-02 -0.90512E-03 5209 0.245E-01 0.956E-01
RMM: 8 -0.398641606123E+03 -0.26983E-02 -0.65328E-03 5179 0.187E-01 0.885E-01
RMM: 9 -0.398641696888E+03 -0.90765E-04 -0.50457E-03 5160 0.168E-01 0.865E-01
RMM: 10 -0.398641481352E+03 0.21554E-03 -0.28148E-03 5168 0.132E-01 0.571E-01
RMM: 11 -0.398642861925E+03 -0.13806E-02 -0.10292E-03 5125 0.832E-02 0.618E-01
RMM: 12 -0.398642309421E+03 0.55250E-03 -0.59531E-04 4995 0.637E-02 0.544E-01
RMM: 13 -0.398642345338E+03 -0.35917E-04 -0.23428E-04 4909 0.383E-02 0.456E-01
RMM: 14 -0.398642388902E+03 -0.43564E-04 -0.10758E-04 4796 0.260E-02 0.401E-01
RMM: 15 -0.398642824338E+03 -0.43544E-03 -0.20680E-04 4921 0.353E-02 0.340E-01
RMM: 16 -0.398643642948E+03 -0.81861E-03 -0.56948E-04 5070 0.584E-02 0.247E-01
RMM: 17 -0.398643925733E+03 -0.28279E-03 -0.33289E-04 4836 0.453E-02 0.263E-01
RMM: 18 -0.398643871744E+03 0.53989E-04 -0.19064E-04 4838 0.367E-02 0.126E-01
RMM: 19 -0.398644006884E+03 -0.13514E-03 -0.89792E-05 4692 0.226E-02 0.548E-02
RMM: 20 -0.398644145119E+03 -0.13824E-03 -0.25509E-05 3814 0.124E-02 0.303E-02
RMM: 21 -0.398644287765E+03 -0.14265E-03 -0.87180E-06 3359 0.737E-03 0.173E-02
RMM: 22 -0.398644437835E+03 -0.15007E-03 -0.40761E-06 3342 0.515E-03 0.214E-02
RMM: 23 -0.398644568871E+03 -0.13104E-03 -0.28850E-06 3321 0.398E-03 0.184E-02
RMM: 24 -0.398644649817E+03 -0.80946E-04 -0.17455E-06 3228 0.327E-03 0.161E-02
RMM: 25 -0.398644669456E+03 -0.19638E-04 -0.68825E-07 3005 0.208E-03 0.121E-02
RMM: 26 -0.398644689487E+03 -0.20032E-04 -0.34969E-07 2835 0.156E-03 0.806E-03
RMM: 27 -0.398644742310E+03 -0.52822E-04 -0.59439E-07 3048 0.172E-03 0.770E-03
RMM: 28 -0.398644800117E+03 -0.57808E-04 -0.60576E-07 2977 0.158E-03 0.467E-03
RMM: 29 -0.398644844541E+03 -0.44424E-04 -0.40440E-07 2646 0.136E-03 0.460E-03
RMM: 30 -0.398644879167E+03 -0.34625E-04 -0.44148E-07 2829 0.143E-03 0.485E-03
RMM: 31 -0.398644914353E+03 -0.35187E-04 -0.44668E-07 2729 0.139E-03 0.265E-03
RMM: 32 -0.398644936567E+03 -0.22213E-04 -0.33644E-07 2618 0.128E-03 0.292E-03
RMM: 33 -0.398644952046E+03 -0.15479E-04 -0.23641E-07 2436 0.118E-03 0.245E-03
RMM: 34 -0.398644958691E+03 -0.66449E-05 -0.10148E-07 2115 0.108E-03
99 F= -.40415173E+03 E0= -.40414500E+03 d E =-.163696E+00 mag= 32.0000
trial-energy change: -0.163696 1 .order -0.163171 -0.196230 -0.130112
step: 0.6279(harm= 0.6800) dis= 0.11015 next Energy= -404.267727 (dE=-0.280E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.397877793332E+03 0.76716E+00 -0.28331E+02 5120 0.333E+01 0.652E+00
RMM: 2 -0.398922434684E+03 -0.10446E+01 -0.56596E+00 5120 0.542E+00 0.989E+00
RMM: 3 -0.399517391773E+03 -0.59496E+00 -0.10599E+00 5120 0.325E+00 0.210E+01
RMM: 4 -0.398735096473E+03 0.78230E+00 -0.33556E-01 5125 0.164E+00 0.861E+00
RMM: 5 -0.398721512190E+03 0.13584E-01 -0.10023E-01 5399 0.890E-01 0.372E+00
RMM: 6 -0.398774524043E+03 -0.53012E-01 -0.60018E-02 5127 0.629E-01 0.433E+00
RMM: 7 -0.398757283140E+03 0.17241E-01 -0.46633E-02 5233 0.525E-01 0.246E+00
RMM: 8 -0.398770270902E+03 -0.12988E-01 -0.34701E-02 5137 0.440E-01 0.217E+00
RMM: 9 -0.398768156988E+03 0.21139E-02 -0.16919E-02 5243 0.325E-01 0.130E+00
RMM: 10 -0.398769041932E+03 -0.88494E-03 -0.62798E-03 5151 0.194E-01 0.111E+00
RMM: 11 -0.398768905870E+03 0.13606E-03 -0.67003E-03 5174 0.195E-01 0.111E+00
RMM: 12 -0.398769170038E+03 -0.26417E-03 -0.60449E-03 5184 0.189E-01 0.864E-01
RMM: 13 -0.398769362908E+03 -0.19287E-03 -0.25868E-03 5192 0.128E-01 0.617E-01
RMM: 14 -0.398769372720E+03 -0.98123E-05 -0.11625E-03 5128 0.849E-02 0.425E-01
RMM: 15 -0.398770115399E+03 -0.74268E-03 -0.68145E-04 5096 0.628E-02 0.290E-01
RMM: 16 -0.398770897694E+03 -0.78230E-03 -0.75398E-04 5069 0.663E-02 0.340E-01
RMM: 17 -0.398771124402E+03 -0.22671E-03 -0.34206E-04 4894 0.483E-02 0.189E-01
RMM: 18 -0.398771431405E+03 -0.30700E-03 -0.10459E-04 4814 0.259E-02 0.199E-01
RMM: 19 -0.398771524981E+03 -0.93576E-04 -0.62495E-05 4411 0.190E-02 0.156E-01
RMM: 20 -0.398771891571E+03 -0.36659E-03 -0.11956E-04 4853 0.252E-02 0.637E-02
RMM: 21 -0.398772327123E+03 -0.43555E-03 -0.48298E-05 4414 0.165E-02 0.539E-02
RMM: 22 -0.398772609732E+03 -0.28261E-03 -0.10963E-05 3558 0.861E-03 0.495E-02
RMM: 23 -0.398772791171E+03 -0.18144E-03 -0.77617E-06 3397 0.682E-03 0.463E-02
RMM: 24 -0.398772959387E+03 -0.16822E-03 -0.67703E-06 3373 0.592E-03 0.338E-02
RMM: 25 -0.398773157651E+03 -0.19826E-03 -0.53811E-06 3379 0.493E-03 0.153E-02
RMM: 26 -0.398773341763E+03 -0.18411E-03 -0.34969E-06 3355 0.399E-03 0.153E-02
RMM: 27 -0.398773422004E+03 -0.80241E-04 -0.16067E-06 3155 0.284E-03 0.105E-02
RMM: 28 -0.398773514086E+03 -0.92081E-04 -0.15769E-06 3191 0.254E-03 0.786E-03
RMM: 29 -0.398773649466E+03 -0.13538E-03 -0.21122E-06 3302 0.270E-03 0.753E-03
RMM: 30 -0.398773760660E+03 -0.11119E-03 -0.18646E-06 3239 0.259E-03 0.509E-03
RMM: 31 -0.398773797631E+03 -0.36970E-04 -0.82213E-07 2968 0.207E-03 0.418E-03
RMM: 32 -0.398773823046E+03 -0.25415E-04 -0.50320E-07 2641 0.147E-03 0.330E-03
RMM: 33 -0.398773855986E+03 -0.32940E-04 -0.57930E-07 2849 0.148E-03 0.277E-03
RMM: 34 -0.398773878022E+03 -0.22036E-04 -0.39562E-07 2616 0.137E-03 0.274E-03
RMM: 35 -0.398773885881E+03 -0.78596E-05 -0.20837E-07 2424 0.122E-03
100 F= -.40426504E+03 E0= -.40426024E+03 d E =-.277009E+00 mag= 32.0000
curvature: -3.01 expect dE=-0.158E+01 dE for cont linesearch -0.134E-03
trial: gam= 0.36894 g(F)= 0.526E+00 g(S)= 0.000E+00 ort =-0.185E-01 (trialstep = 0.309E+00)
search vector abs. value= 0.156E+01