Gaussian 16 27-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 22 22 (5D, 7F) def2SVP 124.0957 0 1 AuxInfo=1/0/N:1;2;3;4;11;12;13;15;17;22;5;6;7;8;9;10;14;16;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.8137,-.3445,-.4037;-2.4191,1.0345,-.4301;-2.3901,-.7792,.9196;-3.3443,.0123,.1064;-2.6519,1.4846,-1.4012;-1.9606,1.743,.2826;-1.9368,-.2969,1.801;-2.6004,-1.8439,1.0679;-1.8062,-.993,-1.2785;-4.2217,-.3807,-.4067;.2836,-.1664,-.1803;.7987,1.0881,-.1291;1.0399,-1.2836,-.2431;.3338,2.0089,-.4865;2.4928,-.9738,-.5214;.7166,-2.2676,.1121;2.8901,.1499,.4528;2.6459,-.6334,-1.5601;3.1536,-1.8376,-.3557;3.9062,.5205,.2497;2.8668,-.2415,1.4852;2.041,1.2892,.3829; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9649574.1.houk_pod_xgold.q/Gau-32161.inp" -scrdir="/work/9649574.1.houk_pod_xgold.q/" nproc=12 mem=24GB #p uwb97xd guess=(mix,always) def2svp irc=(LQA,calcfc,maxpoints=25) 1/10=4,18=10,26=3,38=1,42=25,44=3,45=2,172=1/1,23 2/12=2,17=6,18=5,29=1,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/10=4,18=10,26=3,42=25,44=3,45=2/23(2) 2/29=1/2 99/5=20/99 2/29=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 7/10=1,25=1/1,2,3,16 1/18=10,26=3,42=25,44=3,45=2/23(-8) 2/29=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/5=20,9=1/99 D-TS-BCB-cyclohexadiene-O-1-fo_tight_redo_irc 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 12 12 12 12 1 1 1 1 1 1 12 12 12 1 12 1 12 1 1 1 1 16 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 0 0 0 0 1 1 1 1 1 1 0 0 0 1 0 1 0 1 1 1 1 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Maximum points per path 25 Step size 0.100 bohr Integration scheme LQA Initial Hessian CalcFC Hessian evaluation All updating Hessian updating method Bofill 0.10000e-02 0.10000e-05 F 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. -10.31387 -10.31316 -10.30137 -10.29217 -10.27957 -1.15150 -1.00657 -0.89345 -0.85111 -0.77897 -0.72569 -0.71746 -0.67530 -0.65874 -0.61089 -0.60389 -0.58222 -0.55637 -0.52826 -0.50707 -0.50299 -0.49818 -0.46668 -0.45837 -0.45490 -0.43726 -0.42705 -0.42553 -0.39399 -0.34418 -0.32141 -0.23272 0.01623 0.13549 0.13804 0.15607 0.16174 0.17138 0.17404 0.19233 0.19706 0.20976 0.21948 0.22080 0.23315 0.23810 0.24676 0.25074 0.26730 0.29219 0.29755 0.32346 0.34498 0.36288 0.37724 0.44001 0.45519 0.48058 0.49586 0.50650 0.50767 0.53039 0.55596 0.56740 0.57161 0.58817 0.59708 0.61694 0.62601 0.63014 0.64660 0.65549 0.67004 0.68621 0.70510 0.71179 0.71518 0.73179 0.74243 0.74498 0.74979 0.75530 0.76011 0.76729 0.77311 0.77958 0.78453 0.79690 0.79859 0.80836 0.81261 0.84462 0.87425 0.88701 0.89230 0.91301 0.92519 0.96168 0.98813 1.05237 1.06544 1.08831 1.10616 1.14006 1.22054 1.25281 1.28227 1.33330 1.36566 1.38648 1.44167 1.45034 1.50159 1.52149 1.53411 1.54072 1.56286 1.59188 1.64878 1.65995 1.70030 1.72842 1.75074 1.76017 1.77285 1.78292 1.79984 1.80754 1.81710 1.82309 1.84012 1.86223 1.88177 1.89875 1.90906 1.91620 1.93652 1.94078 1.94561 1.95540 1.97021 1.98874 1.99807 2.01838 2.02782 2.03426 2.05831 2.08120 2.09514 2.10497 2.12411 2.13986 2.17147 2.20404 2.25347 2.27759 2.29495 2.31047 2.31926 2.34530 2.35811 2.38622 2.44129 2.45658 2.46579 2.51052 2.53706 2.57190 2.59775 2.64355 2.64508 2.70186 2.71782 2.73677 2.76534 2.79161 2.82676 2.86774 2.90502 2.91799 2.93458 2.95520 2.96935 2.96998 3.00993 3.03457 3.06470 3.07908 3.09906 3.15169 3.19666 3.27865 3.34410 3.55543 3.62407 -19.27720 -10.34656 -10.33740 -10.33060 -10.31694 -10.31594 -10.31412 -10.30206 -10.28781 -10.28707 -1.14780 -1.01123 -0.89209 -0.84988 -0.78066 -0.72816 -0.70914 -0.67979 -0.66226 -0.60889 -0.60415 -0.58091 -0.55418 -0.52928 -0.50825 -0.50210 -0.50056 -0.46307 -0.45917 -0.45580 -0.43778 -0.43018 -0.41977 -0.39252 -0.35516 -0.31901 -0.23163 0.01651 0.13631 0.14139 0.15262 0.15991 0.17114 0.17456 0.19289 0.19696 0.20833 0.21918 0.22148 0.23232 0.23823 0.24674 0.25132 0.26693 0.29244 0.29627 0.32259 0.34515 0.35992 0.37851 0.44064 0.45664 0.47971 0.49398 0.50502 0.50787 0.53273 0.55482 0.56749 0.57247 0.59223 0.59805 0.60227 0.62680 0.63538 0.64303 0.65480 0.67140 0.68549 0.70642 0.71368 0.71485 0.73167 0.74312 0.74610 0.74902 0.75785 0.76043 0.76783 0.77330 0.77866 0.78340 0.79444 0.79900 0.80706 0.81370 0.84530 0.87376 0.88613 0.89085 0.91318 0.92207 0.96141 0.98684 1.05316 1.06221 1.08837 1.10413 1.14109 1.22129 1.25204 1.28054 1.33277 1.36662 1.38788 1.44176 1.45056 1.50050 1.52331 1.53223 1.54070 1.56200 1.59129 1.64856 1.65934 1.69967 1.72290 1.74941 1.75959 1.77316 1.78282 1.79935 1.80930 1.81908 1.82220 1.84065 1.86081 1.88049 1.89870 1.90899 1.91737 1.93696 1.94174 1.94330 1.95560 1.96926 1.98784 1.99869 2.02039 2.02724 2.03385 2.06048 2.08068 2.09407 2.10917 2.12297 2.14046 2.17113 2.20116 2.25745 2.27780 2.29314 2.30959 2.31681 2.34708 2.35629 2.38539 2.44204 2.45538 2.46221 2.50981 2.53662 2.57186 2.59562 2.64532 2.64657 2.69901 2.71793 2.73555 2.76368 2.78808 2.82567 2.86874 2.90609 2.91965 2.93333 2.95369 2.96867 2.97271 3.00786 3.03346 3.06577 3.07782 3.10087 3.15634 3.19652 3.28087 3.34213 3.55598 3.62542 -0.3325 -1.3131 -0.8155 1.5811 -55.6420 -59.9173 -60.9334 -1.3339 2.6362 -2.1863 3.1889 -1.0864 -2.1025 -1.3339 2.6362 -2.1863 28.1172 0.6884 1.0234 -3.6458 -14.0650 -9.8855 2.1255 2.0050 -1.0873 -0.3524 -1801.7808 -377.6710 -177.6189 29.1387 51.6685 4.2256 -8.4773 11.0788 -0.8216 -380.3584 -339.5965 -96.1243 -9.6702 0.6749 2.9936 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;15;17;22;5;6;7;8;9;10;14;16;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.3929,-.3169,-.3596;-2.354,.8942,-.5185;-2.3079,-.8467,.7863;-3.3606,.0885,.257;-2.6001,1.2115,-1.5454;-2.0183,1.7884,.0415;-1.9243,-.5518,1.7826;-2.5189,-1.9285,.8079;-1.5554,-.9735,-1.2301;-4.4254,-.0558,.0996;.108,-.1608,-.1805;.6813,1.0846,.0236;.9362,-1.2722,-.3396;.1214,2.022,.0378;2.4171,-1.046,-.4077;.5176,-2.257,-.5554;2.794,.1369,.4734;2.73,-.8489,-1.4523;2.9841,-1.9311,-.0749;3.8347,.4525,.3222;2.6655,-.1409,1.536;1.9976,1.2818,.2137; 0.000000 1.554280 0.000000 1.559174 2.176071 0.000000 2.101512 1.504574 1.504248 0.000000 2.280299 1.102638 3.123855 2.255698 0.000000 2.232609 1.107201 2.753671 2.176689 1.785873 0.000000 2.219548 2.751428 1.107550 2.190900 3.826400 2.918414 0.000000 2.286512 3.123131 1.102362 2.253877 3.924828 3.827997 1.788484 0.000000 1.102396 2.152280 2.155976 2.568643 2.442359 3.075593 3.064320 2.448253 0.000000 3.078168 2.361147 2.362345 1.085989 2.764709 3.032871 3.055079 2.764655 3.293513 0.000000 1.519579 2.699777 2.691104 3.504957 3.328697 2.893132 2.852563 3.317003 2.128126 4.543258 0.000000 2.532399 3.089169 3.639610 4.169301 3.639428 2.789898 3.544114 4.464830 3.287843 5.232954 1.386090 0.000000 2.517414 3.943406 3.460153 4.546340 4.486461 4.271038 3.633837 3.699307 2.662718 5.515308 1.395108 2.398192 0.000000 2.814504 2.776523 3.832952 3.988839 3.251152 2.152463 3.722094 4.813600 3.659487 4.999419 2.193722 1.091956 3.414372 0.000000 3.879424 5.151715 4.877641 5.925414 5.618147 5.282882 4.887696 5.159551 4.057397 6.932362 2.483356 2.781805 1.499702 3.857590 0.000000 2.729806 4.263438 3.431072 4.604443 4.767649 4.811669 3.786337 3.344645 2.529754 5.450401 2.168428 3.395270 1.091566 4.337982 2.257582 0.000000 4.293021 5.297143 5.205334 6.158608 5.858959 5.106192 4.944836 5.710094 4.801268 7.231651 2.780453 2.358870 2.469443 3.299447 1.522302 3.459936 0.000000 4.298256 5.455030 5.512880 6.394941 5.715259 5.633247 5.675857 5.815918 4.292918 7.364553 2.994260 3.180268 2.152951 4.155364 1.108154 2.771605 2.164306 0.000000 4.673807 6.055924 5.470198 6.666602 6.574341 6.234789 5.426346 5.573382 4.781051 7.645101 3.378879 3.795636 2.167541 4.882034 1.102543 2.533959 2.147805 1.770003 0.000000 5.327665 6.261110 6.295629 7.204741 6.743182 6.010089 6.025583 6.802436 5.787534 8.278658 3.810086 3.229961 3.437139 4.041338 2.188030 4.372012 1.097905 2.462287 2.561734 0.000000 4.482677 5.521547 5.078875 6.164546 6.249048 5.281484 4.614758 5.532040 5.114695 7.235364 3.080170 2.779597 2.790725 3.659926 2.158394 3.669489 1.105836 3.071736 2.429233 1.786782 0.000000 3.792073 4.429770 4.836936 5.489618 4.923263 4.051438 4.604889 5.572951 4.449087 6.561757 2.409766 1.344540 2.820571 2.024589 2.445495 3.912112 1.418636 2.802124 3.373240 2.018478 2.053901 0.000000 3.3796721 0.7801506 0.6905251 Grimme-D2 -0.0127441069 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 22 MxSgA2= 22. 0 forward 124.0957 0 1 AuxInfo=1/0/N:1;2;3;4;11;12;13;15;17;22;5;6;7;8;9;10;14;16;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.8137,-.3445,-.4037;-2.4191,1.0345,-.4301;-2.3901,-.7792,.9196;-3.3443,.0123,.1064;-2.6519,1.4846,-1.4012;-1.9606,1.743,.2826;-1.9368,-.2969,1.801;-2.6004,-1.8439,1.0679;-1.8062,-.993,-1.2785;-4.2217,-.3807,-.4067;.2836,-.1664,-.1803;.7987,1.0881,-.1291;1.0399,-1.2836,-.2431;.3338,2.0089,-.4865;2.4928,-.9738,-.5214;.7166,-2.2676,.1121;2.8901,.1499,.4528;2.6459,-.6334,-1.5601;3.1536,-1.8376,-.3557;3.9062,.5205,.2497;2.8668,-.2415,1.4852;2.041,1.2892,.3829; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;15;17;22;5;6;7;8;9;10;14;16;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.8137,-.3445,-.4037;-2.4191,1.0345,-.4301;-2.3901,-.7792,.9196;-3.3443,.0122,.1064;-2.6519,1.4846,-1.4012;-1.9606,1.743,.2826;-1.9368,-.2969,1.801;-2.6004,-1.8439,1.0679;-1.8062,-.993,-1.2785;-4.2217,-.3807,-.4067;.2836,-.1664,-.1803;.7987,1.0881,-.1291;1.0399,-1.2836,-.2431;.3338,2.0089,-.4865;2.4928,-.9738,-.5214;.7166,-2.2676,.1121;2.8901,.1499,.4528;2.6459,-.6334,-1.5601;3.1536,-1.8376,-.3557;3.9062,.5205,.2497;2.8668,-.2415,1.4852;2.041,1.2892,.3829; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0127404112 1 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;15;17;22;5;6;7;8;9;10;14;16;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.8564,-.3675,-.411;-2.4292,1.0193,-.4319;-2.3999,-.7986,.9211;-3.3467,-.0129,.0956;-2.665,1.4667,-1.4034;-1.9667,1.7259,.28;-1.9435,-.3164,1.8007;-2.6131,-1.8631,1.0666;-1.8095,-1.0142,-1.2851;-4.2365,-.3957,-.4034;.2891,-.1847,-.1798;.789,1.0683,-.1344;1.0285,-1.3036,-.2465;.3294,1.9852,-.5086;2.482,-.9938,-.5285;.7101,-2.2814,.1312;2.8783,.1299,.4489;2.6368,-.6529,-1.5663;3.1426,-1.8577,-.3613;3.8939,.501,.2451;2.856,-.2633,1.4805;2.0295,1.2699,.383; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0127380432 2 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;15;17;22;5;6;7;8;9;10;14;16;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.887,-.371,-.4154;-2.428,1.0238,-.4302;-2.3984,-.7981,.9257;-3.34,-.0178,.0889;-2.6668,1.4695,-1.4016;-1.9616,1.7278,.2816;-1.9389,-.3151,1.8031;-2.6141,-1.8622,1.0695;-1.801,-1.0152,-1.2879;-4.2436,-.3889,-.394;.3066,-.1829,-.1755;.7911,1.0682,-.1367;1.0285,-1.3037,-.246;.3378,1.9804,-.5307;2.4827,-.9939,-.5328;.7161,-2.2738,.158;2.8777,.1297,.4483;2.639,-.6524,-1.5696;3.1431,-1.8577,-.3642;3.8927,.5018,.2439;2.8566,-.266,1.479;2.0291,1.2707,.3876; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0127354253 3 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;15;17;22;5;6;7;8;9;10;14;16;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.9156,-.3754,-.4214;-2.4271,1.0277,-.4282;-2.3971,-.7973,.9297;-3.3374,-.0221,.0832;-2.6686,1.4739,-1.3988;-1.9566,1.7274,.2843;-1.9335,-.3122,1.8034;-2.6151,-1.8608,1.074;-1.7928,-1.0162,-1.291;-4.2575,-.3783,-.3791;.3242,-.1809,-.1711;.7945,1.0683,-.1402;1.0295,-1.3044,-.2442;.349,1.9739,-.5582;2.4838,-.9939,-.5383;.7245,-2.264,.1907;2.8771,.1292,.4475;2.6402,-.6517,-1.5744;3.1448,-1.8573,-.369;3.8913,.5029,.2423;2.8578,-.2702,1.4765;2.0286,1.2718,.3939; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0127196887 4 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;15;17;22;5;6;7;8;9;10;14;16;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.9459,-.3814,-.4294;-2.4274,1.031,-.426;-2.397,-.7957,.9332;-3.3386,-.0258,.0786;-2.6705,1.4796,-1.395;-1.9538,1.725,.2884;-1.9279,-.3067,1.801;-2.616,-1.8585,1.0809;-1.79,-1.0191,-1.2958;-4.2761,-.3659,-.361;.3386,-.1797,-.1679;.8012,1.0712,-.1447;1.0344,-1.3073,-.2398;.3559,1.9715,-.571;2.4863,-.994,-.5426;.7303,-2.2608,.2038;2.878,.1288,.446;2.6365,-.6513,-1.5792;3.1509,-1.855,-.3751;3.8918,.5038,.2415;2.8598,-.2748,1.4734;2.0298,1.2735,.4003; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0126986011 5 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;15;17;22;5;6;7;8;9;10;14;16;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.9676,-.3882,-.4396;-2.4298,1.0317,-.4235;-2.3986,-.7943,.9331;-3.3469,-.0271,.0774;-2.6761,1.4908,-1.387;-1.9474,1.716,.295;-1.9183,-.299,1.7921;-2.6194,-1.8552,1.0916;-1.7869,-1.0217,-1.3027;-4.3105,-.3417,-.3269;.348,-.1789,-.1663;.809,1.0729,-.1484;1.0406,-1.3092,-.2351;.3719,1.9671,-.6001;2.4901,-.9931,-.5465;.7431,-2.2538,.2378;2.8807,.1284,.445;2.6318,-.6487,-1.5845;3.1608,-1.8507,-.386;3.8934,.5058,.2409;2.864,-.2824,1.4694;2.032,1.2748,.4071; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0126706928 6 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;15;17;22;5;6;7;8;9;10;14;16;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.9985,-.3942,-.4478;-2.4331,1.0323,-.4218;-2.4007,-.7918,.9342;-3.3506,-.0282,.0763;-2.6812,1.4947,-1.3831;-1.9448,1.709,.2982;-1.9138,-.2924,1.7856;-2.6227,-1.8518,1.0973;-1.7982,-1.0263,-1.3083;-4.3195,-.3341,-.3151;.3618,-.1784,-.1645;.8167,1.073,-.1536;1.0463,-1.3093,-.2286;.3753,1.9682,-.5915;2.4943,-.9925,-.549;.7459,-2.2568,.2254;2.885,.1287,.4439;2.6285,-.6461,-1.5861;3.1682,-1.848,-.3901;3.8976,.5069,.2397;2.8699,-.2821,1.4682;2.0352,1.2758,.4122; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0126324938 7 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;15;17;22;5;6;7;8;9;10;14;16;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-2.0156,-.4021,-.459;-2.439,1.03,-.421;-2.4052,-.7895,.9316;-3.3649,-.0259,.08;-2.6926,1.5049,-1.375;-1.9372,1.6944,.3021;-1.9029,-.2815,1.7702;-2.6307,-1.8462,1.1107;-1.8179,-1.0331,-1.3176;-4.3544,-.3106,-.2805;.3673,-.1783,-.1642;.8259,1.074,-.1558;1.0549,-1.3107,-.224;.3885,1.9684,-.6035;2.5005,-.9912,-.5505;.7565,-2.2582,.2373;2.8914,.1294,.4433;2.6259,-.6421,-1.5886;3.1814,-1.8429,-.3993;3.9028,.5099,.2364;2.8817,-.2849,1.4661;2.0398,1.2764,.4177; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0125969195 8 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;15;17;22;5;6;7;8;9;10;14;16;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-2.0447,-.4072,-.4665;-2.4453,1.0293,-.4207;-2.4099,-.7888,.9302;-3.3732,-.0244,.0828;-2.7016,1.5071,-1.3722;-1.9349,1.6889,.2993;-1.8991,-.2828,1.7633;-2.6372,-1.8445,1.1119;-1.827,-1.0378,-1.3255;-4.3652,-.3001,-.2652;.3773,-.178,-.1637;.8345,1.0732,-.1584;1.0622,-1.3094,-.2197;.3993,1.9657,-.6132;2.5072,-.9896,-.5524;.766,-2.254,.251;2.899,.13,.4425;2.6295,-.64,-1.5897;3.1871,-1.8418,-.4025;3.9086,.5128,.2333;2.8913,-.2858,1.4648;2.045,1.2762,.4225; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0125505219 9 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;15;17;22;5;6;7;8;9;10;14;16;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-2.0636,-.4133,-.4758;-2.4538,1.0271,-.4216;-2.4167,-.7885,.9271;-3.3855,-.0209,.0882;-2.7161,1.5108,-1.3688;-1.9309,1.6797,.2963;-1.8925,-.2818,1.7521;-2.6481,-1.8424,1.1157;-1.8613,-1.043,-1.3329;-4.3966,-.2794,-.2345;.3836,-.1779,-.164;.8437,1.0735,-.1605;1.0714,-1.3089,-.2148;.4093,1.9658,-.6127;2.5148,-.9885,-.5524;.7754,-2.2535,.2496;2.9075,.1311,.442;2.6323,-.6379,-1.5903;3.1975,-1.8393,-.4057;3.9158,.5161,.2292;2.9053,-.2855,1.4638;2.051,1.276,.4265; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0125047268 10 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;15;17;22;5;6;7;8;9;10;14;16;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-2.0883,-.418,-.4828;-2.4622,1.0256,-.4231;-2.4234,-.7891,.9246;-3.3982,-.0169,.0944;-2.7297,1.5133,-1.3668;-1.9291,1.6728,.2918;-1.888,-.2822,1.7424;-2.6585,-1.8411,1.119;-1.8785,-1.0496,-1.3427;-4.402,-.2735,-.2248;.3915,-.1777,-.1643;.8524,1.0729,-.1613;1.08,-1.3079,-.212;.4196,1.9659,-.617;2.5231,-.9874,-.5525;.7856,-2.2524,.2585;2.9167,.1322,.4415;2.6368,-.6364,-1.5904;3.2072,-1.8374,-.408;3.9231,.5193,.2252;2.9185,-.2846,1.4633;2.0575,1.2756,.4299; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0124536158 11 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;15;17;22;5;6;7;8;9;10;14;16;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-2.1104,-.4221,-.489;-2.4715,1.0247,-.4249;-2.431,-.7902,.9224;-3.4053,-.015,.0976;-2.7463,1.5139,-1.3656;-1.928,1.6684,.2843;-1.8847,-.2876,1.7342;-2.6716,-1.8404,1.1188;-1.9096,-1.0539,-1.3493;-4.4387,-.249,-.1888;.3976,-.1778,-.1647;.8607,1.0727,-.1619;1.0886,-1.3065,-.2089;.4296,1.9662,-.6169;2.5313,-.9865,-.5519;.7957,-2.2504,.2615;2.9258,.1333,.4411;2.6443,-.6357,-1.5897;3.2159,-1.8361,-.408;3.9306,.5228,.2204;2.9337,-.2827,1.463;2.0639,1.2751,.4328; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0124082400 12 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;15;17;22;5;6;7;8;9;10;14;16;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-2.1264,-.4272,-.4969;-2.4802,1.0221,-.4272;-2.438,-.7913,.9185;-3.4226,-.0077,.1083;-2.7616,1.5152,-1.3643;-1.9253,1.6616,.2781;-1.8793,-.2905,1.7244;-2.6836,-1.8398,1.1197;-1.9425,-1.0601,-1.3582;-4.435,-.2478,-.1861;.4038,-.178,-.1656;.8687,1.0723,-.1627;1.0975,-1.3057,-.2062;.4383,1.9664,-.6181;2.5398,-.9857,-.5512;.8049,-2.2501,.2631;2.9346,.1347,.4409;2.6505,-.6351,-1.5896;3.2253,-1.8349,-.4082;3.9377,.5263,.2165;2.9468,-.2814,1.4627;2.0701,1.2748,.4357; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0123525310 13 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;15;17;22;5;6;7;8;9;10;14;16;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-2.1515,-.4296,-.5009;-2.4899,1.0222,-.4295;-2.4459,-.793,.9171;-3.4257,-.0067,.1102;-2.7806,1.516,-1.3632;-1.9244,1.6573,.2696;-1.875,-.2954,1.7152;-2.6988,-1.8391,1.1209;-1.9743,-1.0652,-1.3664;-4.4617,-.2311,-.1603;.4096,-.1779,-.1658;.8762,1.0719,-.162;1.1054,-1.3046,-.2046;.4482,1.9674,-.617;2.5482,-.9852,-.5499;.8157,-2.25,.2662;2.944,.1361,.4405;2.6594,-.6352,-1.5881;3.2353,-1.8333,-.4066;3.9453,.5302,.2107;2.9639,-.2781,1.463;2.0765,1.2741,.4376; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0123093888 14 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;15;17;22;5;6;7;8;9;10;14;16;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-2.1667,-.4344,-.5084;-2.499,1.0193,-.4324;-2.4531,-.7947,.9128;-3.4438,.0006,.1211;-2.7914,1.5146,-1.3645;-1.925,1.6544,.2608;-1.8746,-.3028,1.7089;-2.7071,-1.8401,1.1181;-1.9944,-1.0705,-1.3742;-4.4756,-.2195,-.1432;.4161,-.1785,-.1666;.8846,1.0716,-.1627;1.1148,-1.3033,-.2023;.454,1.9665,-.6152;2.5572,-.9845,-.5491;.8222,-2.2481,.2653;2.9527,.1374,.4404;2.6667,-.6364,-1.5883;3.2417,-1.8339,-.4047;3.9523,.533,.2091;2.9723,-.2767,1.4626;2.0832,1.2742,.44; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0122471740 15 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;15;17;22;5;6;7;8;9;10;14;16;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-2.1921,-.4366,-.512;-2.51,1.0195,-.4342;-2.4625,-.7962,.9117;-3.4497,.0016,.1233;-2.8092,1.5156,-1.3642;-1.9266,1.6497,.2548;-1.8726,-.3058,1.701;-2.7212,-1.8405,1.1184;-2.0297,-1.072,-1.3769;-4.488,-.2098,-.1277;.4228,-.1782,-.1673;.8926,1.0711,-.1619;1.1238,-1.3025,-.2013;.4637,1.9675,-.6159;2.5666,-.9842,-.5479;.8331,-2.2484,.2684;2.9624,.1387,.4404;2.6766,-.6371,-1.5873;3.2523,-1.8331,-.4031;3.9612,.5361,.2072;2.9854,-.2751,1.4629;2.0907,1.2739,.4412; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0121953779 16 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;15;17;22;5;6;7;8;9;10;14;16;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-2.209,-.4409,-.5185;-2.5205,1.0168,-.4365;-2.471,-.7975,.9078;-3.4661,.0074,.132;-2.8246,1.5164,-1.3631;-1.9281,1.6443,.248;-1.8728,-.3098,1.6924;-2.7335,-1.84,1.1193;-2.0472,-1.0779,-1.3863;-4.5082,-.1969,-.1077;.4296,-.1789,-.1677;.9014,1.071,-.1624;1.1335,-1.3013,-.1997;.4708,1.9677,-.6115;2.5761,-.9836,-.5467;.8415,-2.2479,.2651;2.9714,.1397,.4408;2.6852,-.6368,-1.5864;3.2612,-1.8325,-.4016;3.969,.5382,.2054;2.9962,-.2729,1.4635;2.0982,1.2739,.4426; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0121315999 17 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;15;17;22;5;6;7;8;9;10;14;16;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-2.2327,-.4432,-.5223;-2.5321,1.0166,-.4381;-2.4809,-.7987,.9065;-3.4761,.0092,.1354;-2.8392,1.5159,-1.3632;-1.9327,1.6415,.2417;-1.875,-.3142,1.6865;-2.7451,-1.8402,1.1183;-2.0778,-1.0794,-1.3886;-4.5201,-.19,-.0963;.4379,-.1788,-.1681;.91,1.0705,-.1617;1.143,-1.3007,-.1992;.4793,1.9678,-.6122;2.586,-.9831,-.5459;.8514,-2.2477,.2672;2.9809,.1407,.4412;2.6954,-.6372,-1.5856;3.2707,-1.8322,-.3999;3.9777,.5405,.2049;3.0066,-.2714,1.4641;2.1063,1.274,.4434; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0120710825 18 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;15;17;22;5;6;7;8;9;10;14;16;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-2.2508,-.4465,-.5273;-2.5442,1.0147,-.44;-2.4914,-.8,.9033;-3.49,.0134,.142;-2.8577,1.518,-1.3616;-1.9343,1.6351,.236;-1.8747,-.317,1.6771;-2.7602,-1.84,1.12;-2.1037,-1.084,-1.3961;-4.5383,-.1794,-.0796;.4444,-.1793,-.1685;.919,1.0703,-.162;1.153,-1.2997,-.1979;.4884,1.968,-.6104;2.596,-.9824,-.5447;.8617,-2.2474,.2656;2.9906,.1416,.4418;2.705,-.6366,-1.5846;3.2809,-1.8313,-.399;3.9867,.5425,.2042;3.018,-.2701,1.4648;2.1146,1.274,.4443; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0120032722 19 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;15;17;22;5;6;7;8;9;10;14;16;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-2.2727,-.4485,-.5306;-2.5561,1.0141,-.4417;-2.5017,-.8014,.9017;-3.5024,.0158,.1463;-2.8718,1.5163,-1.3622;-1.9426,1.6338,.2291;-1.8812,-.3228,1.6728;-2.7719,-1.8405,1.1177;-2.1313,-1.0861,-1.3993;-4.5518,-.1733,-.0695;.4533,-.1794,-.1687;.928,1.0699,-.1616;1.1628,-1.299,-.1976;.4964,1.968,-.6086;2.6062,-.982,-.5439;.8715,-2.2473,.2659;3,.1425,.4423;2.7158,-.6369,-1.5838;3.2905,-1.831,-.397;3.9954,.5442,.2043;3.0275,-.2683,1.4656;2.123,1.2743,.4447; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0119420887 20 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;15;17;22;5;6;7;8;9;10;14;16;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-2.291,-.4515,-.5353;-2.5688,1.0127,-.4433;-2.513,-.8029,.899;-3.5148,.0195,.1521;-2.8917,1.519,-1.3603;-1.9422,1.6273,.2239;-1.8789,-.3254,1.6633;-2.7885,-1.8404,1.1196;-2.1614,-1.0901,-1.4059;-4.5681,-.1638,-.0544;.4595,-.1799,-.169;.9368,1.0696,-.1615;1.1729,-1.2981,-.1966;.5064,1.9681,-.6094;2.6163,-.9811,-.5427;.8824,-2.2471,.2645;3.0098,.1434,.4431;2.7263,-.6361,-1.5828;3.3009,-1.8301,-.3958;4.0048,.5462,.2042;3.0388,-.2671,1.4666;2.1316,1.2742,.4452; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0118690679 21 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;15;17;22;5;6;7;8;9;10;14;16;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-2.3117,-.4529,-.5378;-2.5807,1.0119,-.445;-2.5236,-.8044,.8972;-3.528,.022,.1563;-2.9054,1.5169,-1.3609;-1.9545,1.6269,.2169;-1.8899,-.332,1.66;-2.8004,-1.8411,1.1168;-2.1877,-1.0916,-1.4088;-4.5821,-.158,-.045;.4686,-.1802,-.1689;.946,1.0691,-.1615;1.1828,-1.2976,-.1964;.5138,1.968,-.6056;2.6265,-.9807,-.542;.8924,-2.2473,.2649;3.0191,.1442,.4436;2.7369,-.6361,-1.582;3.3109,-1.8296,-.3942;4.0135,.5477,.2044;3.0482,-.2654,1.4674;2.14,1.2746,.4454; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0118117023 22 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;15;17;22;5;6;7;8;9;10;14;16;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-2.3304,-.456,-.5426;-2.5935,1.0109,-.4466;-2.5352,-.8061,.8949;-3.5397,.0256,.1619;-2.925,1.5189,-1.3593;-1.9518,1.621,.2114;-1.8853,-.3353,1.6512;-2.8172,-1.8412,1.1178;-2.2178,-1.0954,-1.415;-4.5973,-.1485,-.0304;.4748,-.1807,-.1692;.9545,1.0687,-.1609;1.1927,-1.2965,-.1957;.5237,1.968,-.6076;2.6367,-.9799,-.5406;.903,-2.2473,.2622;3.0288,.1452,.4445;2.7482,-.6359,-1.5808;3.3208,-1.8289,-.3921;4.0229,.5496,.205;3.0585,-.2639,1.4684;2.1486,1.2747,.4455; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0117352886 23 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;15;17;22;5;6;7;8;9;10;14;16;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-2.35,-.4572,-.5447;-2.6053,1.0099,-.4479;-2.546,-.8076,.8926;-3.5532,.0281,.1659;-2.9394,1.5188,-1.3586;-1.9651,1.619,.2057;-1.8983,-.3409,1.6468;-2.83,-1.8417,1.1163;-2.2445,-1.0967,-1.4177;-4.6115,-.1422,-.0207;.4837,-.1811,-.1691;.9638,1.0682,-.1615;1.2027,-1.2962,-.1954;.5312,1.9677,-.604;2.6468,-.9794,-.5399;.9135,-2.2477,.2632;3.0381,.146,.445;2.7583,-.6352,-1.5801;3.3312,-1.8281,-.3911;4.0317,.5511,.205;3.0684,-.2623,1.4693;2.157,1.275,.4457; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0116792081 24 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;15;17;22;5;6;7;8;9;10;14;16;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-2.3701,-.4601,-.5493;-2.6178,1.0092,-.4494;-2.5576,-.8093,.8908;-3.5648,.0313,.171;-2.9558,1.5189,-1.3581;-1.9639,1.6148,.1998;-1.8946,-.3454,1.6395;-2.8449,-1.8422,1.1157;-2.2716,-1.0998,-1.4232;-4.6264,-.1335,-.0072;.4911,-.1816,-.169;.9723,1.0679,-.1604;1.2126,-1.2955,-.195;.5396,1.9677,-.6041;2.657,-.9788,-.5388;.9233,-2.2478,.2603;3.0473,.1469,.4459;2.7696,-.6355,-1.579;3.3409,-1.8276,-.3888;4.0407,.5525,.2066;3.0766,-.2608,1.4703;2.1657,1.2754,.4453; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0116026556 25 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;15;17;22;5;6;7;8;9;10;14;16;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-2.3886,-.4614,-.5515;-2.6301,1.0079,-.4504;-2.5691,-.8109,.8879;-3.5782,.0341,.1752;-2.9729,1.5211,-1.3562;-1.9744,1.6103,.1953;-1.9071,-.3501,1.6334;-2.8599,-1.8426,1.1155;-2.3004,-1.1014,-1.4263;-4.6402,-.1264,.0026;.4992,-.1822,-.1688;.9815,1.0674,-.1612;1.2228,-1.2952,-.1943;.5483,1.9673,-.6035;2.6671,-.978,-.538;.9345,-2.2482,.261;3.057,.1477,.4464;2.7795,-.6344,-1.5783;3.3515,-1.8265,-.3883;4.05,.5543,.2063;3.0876,-.2595,1.4712;2.1743,1.2757,.4456; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0127486294 1 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;15;17;22;5;6;7;8;9;10;14;16;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.7935,-.3613,-.4035;-2.4316,1.0099,-.4355;-2.4029,-.7995,.911;-3.3645,-.0025,.1101;-2.6612,1.4626,-1.4062;-1.9771,1.7202,.2781;-1.9527,-.3172,1.7942;-2.6103,-1.8645,1.0621;-1.8253,-1.0116,-1.2791;-4.2294,-.4055,-.4171;.2556,-.1879,-.188;.7859,1.0681,-.1309;1.0288,-1.3034,-.2467;.3157,1.9927,-.4716;2.481,-.9936,-.5214;.7006,-2.2936,.0859;2.8794,.1301,.4496;2.6325,-.6538,-1.5611;3.1421,-1.8574,-.3571;3.8959,.5001,.2471;2.8551,-.2595,1.4828;2.0299,1.2687,.3757; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0127547978 2 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;15;17;22;5;6;7;8;9;10;14;16;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.7618,-.3585,-.4001;-2.4325,1.005,-.4372;-2.4041,-.7999,.9058;-3.3748,.0028,.1175;-2.659,1.4608,-1.4074;-1.983,1.7171,.2776;-1.9575,-.3172,1.7907;-2.6085,-1.8651,1.0602;-1.8315,-1.0097,-1.2756;-4.228,-.4093,-.4222;.2393,-.1894,-.1919;.7845,1.0679,-.1294;1.0289,-1.3034,-.2466;.3096,1.9957,-.4549;2.4806,-.9935,-.5184;.6967,-2.2986,.0654;2.8799,.1302,.4499;2.6305,-.6542,-1.559;3.1419,-1.8572,-.3553;3.8967,.4998,.248;2.8547,-.2578,1.4837;2.03,1.2681,.3725; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0127629086 3 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;15;17;22;5;6;7;8;9;10;14;16;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.7299,-.3556,-.3969;-2.4331,.9999,-.439;-2.4049,-.8001,.9004;-3.3859,.0081,.125;-2.6563,1.459,-1.4086;-1.9897,1.7141,.2772;-1.9629,-.3169,1.7873;-2.6063,-1.8657,1.0583;-1.8345,-1.0069,-1.2709;-4.2279,-.4121,-.4259;.2233,-.1908,-.1957;.7832,1.0675,-.1282;1.0287,-1.3032,-.2463;.3043,1.998,-.4395;2.4801,-.9933,-.5157;.6935,-2.3027,.0464;2.8804,.1302,.4501;2.6285,-.6547,-1.5571;3.1414,-1.8572,-.3537;3.8973,.4996,.2486;2.8544,-.2562,1.4846;2.0299,1.2675,.3697; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0127727954 4 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;15;17;22;5;6;7;8;9;10;14;16;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.698,-.3526,-.3935;-2.4333,.9943,-.4406;-2.4054,-.8001,.8946;-3.397,.0134,.1325;-2.6533,1.4569,-1.4097;-1.9971,1.7115,.2768;-1.9689,-.3169,1.7844;-2.6036,-1.8661,1.056;-1.8338,-1.0034,-1.2657;-4.2287,-.4143,-.4288;.2077,-.1923,-.1995;.7815,1.0669,-.1271;1.028,-1.3027,-.2461;.2994,2.0001,-.4246;2.4796,-.9931,-.5131;.6906,-2.3065,.028;2.8809,.1302,.4504;2.6267,-.6551,-1.5553;3.1405,-1.8572,-.352;3.8978,.4995,.2492;2.8541,-.2546,1.4854;2.0295,1.2668,.3669; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0127846465 5 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;15;17;22;5;6;7;8;9;10;14;16;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.6661,-.3494,-.3899;-2.433,.9884,-.442;-2.4055,-.7998,.8885;-3.4078,.0186,.1399;-2.6499,1.4542,-1.4109;-2.0052,1.7097,.2763;-1.9756,-.3171,1.7821;-2.6006,-1.8664,1.0533;-1.8289,-.9994,-1.2598;-4.2302,-.4159,-.4308;.1923,-.1938,-.2032;.7793,1.066,-.1258;1.0266,-1.3021,-.2458;.2944,2.0021,-.4096;2.4788,-.9928,-.5105;.6877,-2.31,.0094;2.8813,.1302,.4507;2.6249,-.6555,-1.5533;3.1391,-1.8574,-.3502;3.8983,.4994,.2496;2.8538,-.2529,1.4863;2.029,1.266,.3639; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0127987301 6 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;15;17;22;5;6;7;8;9;10;14;16;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.6343,-.3459,-.3859;-2.4323,.9821,-.4433;-2.4051,-.7993,.8821;-3.4179,.0236,.147;-2.646,1.4507,-1.4122;-2.014,1.7085,.2755;-1.9829,-.3179,1.7803;-2.5971,-1.8665,1.0497;-1.8195,-.9949,-1.2535;-4.2324,-.4168,-.4317;.1773,-.1951,-.2068;.7766,1.0648,-.1245;1.0245,-1.3011,-.2457;.2894,2.0039,-.3941;2.4778,-.9924,-.5078;.6848,-2.3133,-.0097;2.8817,.1302,.451;2.6233,-.656,-1.5512;3.1371,-1.8579,-.3482;3.8986,.4994,.2499;2.8535,-.2509,1.4873;2.0282,1.2649,.3607; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0128153532 7 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;15;17;22;5;6;7;8;9;10;14;16;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.6028,-.3421,-.3816;-2.4311,.9754,-.4444;-2.4041,-.7984,.8755;-3.4271,.0284,.1538;-2.6417,1.4461,-1.4135;-2.0234,1.708,.2743;-1.9907,-.3192,1.7792;-2.593,-1.8664,1.0451;-1.8054,-.9902,-1.247;-4.2355,-.4167,-.4313;.1626,-.1963,-.2103;.7731,1.0634,-.123;1.0216,-1.2999,-.2457;.2839,2.0056,-.3778;2.4764,-.992,-.505;.6817,-2.3164,-.0299;2.882,.1302,.4514;2.6218,-.6564,-1.5488;3.1342,-1.8586,-.3458;3.8988,.4995,.2501;2.8531,-.2486,1.4884;2.027,1.2636,.3571; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0128348072 8 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;15;17;22;5;6;7;8;9;10;14;16;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.5717,-.338,-.3768;-2.4292,.9684,-.4454;-2.4025,-.7973,.8685;-3.4351,.0329,.1602;-2.6367,1.4403,-1.4151;-2.0332,1.7083,.2727;-1.9988,-.3212,1.7786;-2.5884,-1.8662,1.0392;-1.7869,-.9854,-1.2404;-4.2397,-.4152,-.429;.1486,-.1972,-.2135;.7689,1.0617,-.1212;1.0178,-1.2983,-.2459;.2778,2.007,-.3605;2.4745,-.9915,-.5019;.6779,-2.3192,-.0513;2.8822,.1303,.4519;2.6205,-.6569,-1.5461;3.1303,-1.8597,-.3429;3.8988,.4996,.2501;2.8528,-.2459,1.4898;2.0255,1.2621,.3531; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0128573104 9 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;15;17;22;5;6;7;8;9;10;14;16;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.5412,-.3334,-.3715;-2.4264,.961,-.4463;-2.4,-.796,.8614;-3.4417,.0371,.166;-2.631,1.4328,-1.4173;-2.0432,1.7094,.2703;-2.0071,-.324,1.7786;-2.583,-1.866,1.0316;-1.7642,-.9806,-1.2337;-4.2457,-.412,-.4242;.1356,-.1977,-.2162;.7638,1.0598,-.1189;1.013,-1.2965,-.2465;.2706,2.0081,-.3416;2.4719,-.9911,-.4985;.6731,-2.3215,-.0746;2.882,.1304,.4524;2.6192,-.6576,-1.543;3.1251,-1.8612,-.3395;3.8985,.4997,.2498;2.8523,-.2426,1.4915;2.0235,1.2602,.3484; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0128829994 10 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;15;17;22;5;6;7;8;9;10;14;16;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.5119,-.3284,-.3657;-2.4225,.9534,-.4473;-2.3964,-.7947,.854;-3.4466,.0408,.1713;-2.624,1.4234,-1.4203;-2.0532,1.7112,.267;-2.0152,-.3279,1.7792;-2.5763,-1.866,1.0219;-1.7378,-.9759,-1.227;-4.2542,-.4064,-.4161;.1241,-.1976,-.2182;.7577,1.0578,-.1158;1.0072,-1.2944,-.2476;.2618,2.0088,-.3207;2.4685,-.9909,-.4946;.6665,-2.3231,-.1003;2.8813,.1306,.453;2.618,-.6586,-1.5394;3.1184,-1.8634,-.3351;3.8975,.4999,.2491;2.8515,-.2384,1.4935;2.0209,1.258,.3428; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0129117659 11 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;15;17;22;5;6;7;8;9;10;14;16;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.4848,-.3231,-.3595;-2.4171,.9457,-.4487;-2.3914,-.7937,.8465;-3.449,.044,.1759;-2.6155,1.4115,-1.4247;-2.0625,1.714,.2622;-2.0226,-.3335,1.7803;-2.5679,-1.8666,1.0095;-1.7092,-.9715,-1.2205;-4.2657,-.3976,-.4036;.1152,-.1966,-.2189;.7505,1.056,-.1115;1.0002,-1.2921,-.2494;.2507,2.009,-.297;2.4639,-.991,-.4901;.6574,-2.3239,-.1295;2.8798,.1308,.4536;2.6168,-.6604,-1.5351;3.1096,-1.8663,-.3294;3.8957,.4999,.2478;2.85,-.2331,1.496;2.0175,1.2556,.336; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0129427652 12 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;15;17;22;5;6;7;8;9;10;14;16;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.4616,-.3178,-.3533;-2.4101,.9381,-.4509;-2.3845,-.7935,.839;-3.4485,.0466,.1797;-2.6051,1.3973,-1.431;-2.0698,1.7178,.255;-2.0279,-.3413,1.7818;-2.5576,-1.8683,.9944;-1.681,-.9677,-1.2145;-4.2808,-.3847,-.3854;.1096,-.1946,-.2179;.7425,1.055,-.1053;.9925,-1.2899,-.2522;.237,2.0088,-.2698;2.458,-.9918,-.4849;.6449,-2.3234,-.1626;2.8769,.1311,.4541;2.6158,-.6638,-1.5301;3.0989,-1.8701,-.3218;3.8924,.4995,.2457;2.8472,-.2262,1.4989;2.0134,1.2534,.3278; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0129741735 13 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;15;17;22;5;6;7;8;9;10;14;16;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.4438,-.3133,-.3479;-2.4017,.9315,-.4544;-2.3762,-.7946,.8322;-3.4443,.0488,.1829;-2.5937,1.3817,-1.4394;-2.0733,1.7224,.2448;-2.0292,-.3522,1.7833;-2.5462,-1.8715,.9775;-1.6574,-.9648,-1.2099;-4.2981,-.3677,-.3614;.107,-.1916,-.2146;.7343,1.0555,-.0966;.9845,-1.288,-.2562;.2219,2.0088,-.2405;2.451,-.994,-.4791;.6295,-2.3212,-.1978;2.8721,.1313,.4545;2.6155,-.6697,-1.5247;3.0873,-1.8749,-.3118;3.8875,.4981,.2433;2.842,-.218,1.5021;2.0091,1.252,.3181; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0130040592 14 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;15;17;22;5;6;7;8;9;10;14;16;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.4311,-.3101,-.344;-2.3929,.9262,-.4591;-2.367,-.7974,.8262;-3.4371,.0507,.1859;-2.5831,1.3664,-1.4492;-2.0723,1.7275,.232;-2.0259,-.3657,1.7846;-2.5354,-1.8761,.9607;-1.639,-.9627,-1.2069;-4.3152,-.3476,-.3332;.1057,-.188,-.2097;.7262,1.0575,-.0855;.9769,-1.2868,-.261;.2072,2.0094,-.2108;2.4438,-.9975,-.4732;.6131,-2.3179,-.233;2.8654,.1315,.4546;2.6163,-.6788,-1.5195;3.0761,-1.8801,-.2993;3.8814,.4953,.2415;2.8335,-.2095,1.5049;2.0055,1.2524,.3077; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0130317284 15 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;15;17;22;5;6;7;8;9;10;14;16;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.4218,-.3083,-.3417;-2.3844,.9222,-.4648;-2.358,-.8014,.8212;-3.428,.0527,.1891;-2.5744,1.352,-1.4596;-2.0679,1.733,.2173;-2.0188,-.3809,1.7855;-2.5262,-1.8816,.9447;-1.6248,-.9615,-1.2056;-4.33,-.326,-.3028;.1049,-.1844,-.2041;.7186,1.0606,-.0727;.9699,-1.286,-.2665;.1936,2.0108,-.1817;2.4371,-1.0022,-.4674;.5971,-2.3139,-.2671;2.8575,.1316,.4546;2.6188,-.6909,-1.5148;3.0657,-1.8857,-.2843;3.8748,.491,.2415;2.8215,-.2014,1.5074;2.0028,1.2544,.297; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0130566312 16 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;15;17;22;5;6;7;8;9;10;14;16;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.4148,-.3076,-.3409;-2.3766,.9189,-.4707;-2.3495,-.8062,.8168;-3.4182,.0549,.1929;-2.5678,1.338,-1.47;-2.0617,1.7386,.2017;-2.0097,-.397,1.786;-2.5189,-1.8875,.9294;-1.6116,-.961,-1.2057;-4.3426,-.3038,-.2711;.1044,-.181,-.1983;.7117,1.0641,-.0589;.9633,-1.2854,-.2723;.1814,2.0127,-.1528;2.4311,-1.0076,-.4618;.5818,-2.3096,-.3012;2.8489,.1317,.4545;2.6231,-.7058,-1.5103;3.0558,-1.8915,-.2667;3.8684,.4856,.2438;2.8065,-.1939,1.5095;2.0011,1.2577,.2861; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0130791129 17 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;15;17;22;5;6;7;8;9;10;14;16;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.4081,-.3079,-.3414;-2.3696,.9158,-.4769;-2.3416,-.8113,.8126;-3.4085,.0578,.1978;-2.5639,1.3243,-1.4801;-2.0534,1.7439,.1848;-1.9983,-.4142,1.7858;-2.5138,-1.8934,.9146;-1.6022,-.9617,-1.2074;-4.3535,-.2807,-.2381;.1035,-.1778,-.1928;.7052,1.0677,-.0446;.9572,-1.2846,-.2787;.1702,2.0146,-.1252;2.4258,-1.0132,-.4562;.5679,-2.3037,-.3325;2.8401,.1319,.4548;2.6296,-.7225,-1.5058;3.0461,-1.8973,-.2469;3.8623,.4798,.2484;2.7891,-.1868,1.5116;2,1.2617,.275; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0130940939 18 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;15;17;22;5;6;7;8;9;10;14;16;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.4064,-.3085,-.3421;-2.3637,.913,-.4829;-2.3345,-.8161,.809;-3.3993,.0605,.2028;-2.5608,1.3096,-1.4905;-2.0492,1.7503,.1685;-1.9896,-.4304,1.7865;-2.5093,-1.899,.9;-1.5839,-.9618,-1.2083;-4.3642,-.2571,-.2035;.1051,-.1747,-.1879;.7001,1.0711,-.0307;.9523,-1.2835,-.2851;.1593,2.017,-.0942;2.4216,-1.019,-.4501;.5531,-2.3011,-.3758;2.8315,.1323,.4553;2.6375,-.7406,-1.5005;3.0369,-1.903,-.2252;3.8568,.474,.2548;2.7708,-.1793,1.5138;1.9992,1.2658,.2638; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0131139565 19 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;15;17;22;5;6;7;8;9;10;14;16;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.3922,-.3098,-.3448;-2.3599,.9101,-.4884;-2.3291,-.8217,.8045;-3.3921,.065,.2104;-2.564,1.297,-1.4987;-2.0331,1.7535,.1478;-1.9706,-.4519,1.7836;-2.5097,-1.9048,.8854;-1.5953,-.9653,-1.2145;-4.3764,-.2309,-.1655;.0988,-.1723,-.1849;.6943,1.0739,-.0186;.9468,-1.2823,-.2933;.1516,2.0173,-.074;2.4185,-1.0234,-.4449;.549,-2.2828,-.3772;2.8241,.1327,.4566;2.6501,-.7593,-1.4964;3.0266,-1.9086,-.2019;3.8522,.4685,.2635;2.7508,-.1738,1.5161;1.999,1.2692,.2549; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0131042374 20 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;15;17;22;5;6;7;8;9;10;14;16;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.4057,-.3111,-.3466;-2.3567,.9081,-.492;-2.3248,-.8247,.8026;-3.3858,.0667,.2144;-2.5658,1.2807,-1.5072;-2.0296,1.7614,.1311;-1.9615,-.4699,1.7849;-2.5084,-1.909,.8689;-1.5698,-.9627,-1.213;-4.3911,-.2028,-.1236;.1078,-.1702,-.1835;.6936,1.0758,-.0126;.9473,-1.279,-.2945;.1441,2.0193,-.0472;2.4176,-1.027,-.4408;.529,-2.2966,-.4384;2.8195,.1334,.4571;2.6622,-.7789,-1.4917;3.0172,-1.9125,-.1775;3.85,.4651,.2737;2.7328,-.1681,1.517;1.9978,1.2713,.2486; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0131178503 21 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;15;17;22;5;6;7;8;9;10;14;16;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.3916,-.3105,-.3464;-2.3559,.9054,-.4979;-2.3216,-.8294,.7993;-3.3803,.0706,.2217;-2.568,1.267,-1.5166;-2.0351,1.7696,.1169;-1.9626,-.4829,1.788;-2.5084,-1.9131,.8575;-1.5542,-.9649,-1.2156;-4.4021,-.1767,-.0844;.1011,-.1686,-.1822;.689,1.078,-.0029;.9418,-1.2806,-.3069;.1376,2.0194,-.0231;2.4167,-1.0318,-.4338;.5348,-2.2769,-.4455;2.8134,.1341,.4597;2.6728,-.7931,-1.4845;3.0127,-1.9153,-.1591;3.8463,.4625,.2807;2.722,-.1628,1.5202;1.9987,1.2745,.2401; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0131092048 22 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;15;17;22;5;6;7;8;9;10;14;16;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.3917,-.3135,-.3516;-2.3538,.9017,-.5044;-2.3169,-.835,.7945;-3.3749,.0762,.232;-2.576,1.254,-1.5237;-2.025,1.7695,.0956;-1.9495,-.5014,1.783;-2.5112,-1.9178,.8451;-1.5764,-.9703,-1.2226;-4.4098,-.1451,-.0374;.1039,-.1656,-.1788;.6862,1.0809,.0072;.941,-1.276,-.3124;.1356,2.0163,-.0136;2.4156,-1.0365,-.4271;.5217,-2.2808,-.493;2.8073,.1343,.4623;2.6878,-.8083,-1.4765;3.004,-1.9212,-.137;3.842,.4586,.2889;2.7071,-.1567,1.5243;1.9985,1.2773,.2319; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0131083172 23 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;15;17;22;5;6;7;8;9;10;14;16;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.4001,-.3145,-.354;-2.353,.9001,-.5086;-2.3139,-.8387,.7927;-3.3669,.079,.2381;-2.5816,1.2385,-1.5322;-2.0219,1.7777,.0773;-1.9393,-.5194,1.7832;-2.5116,-1.9225,.8301;-1.5521,-.9677,-1.2221;-4.4238,-.1102,.0143;.1068,-.1648,-.1823;.6851,1.0821,.013;.941,-1.2752,-.3226;.1176,2.0282,.0359;2.4163,-1.0408,-.4202;.5281,-2.2573,-.4874;2.8024,.1354,.4656;2.7013,-.8229,-1.4675;2.9973,-1.9257,-.1149;3.8399,.4547,.2995;2.6917,-.1489,1.5288;1.998,1.2784,.2248; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0131075193 24 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;15;17;22;5;6;7;8;9;10;14;16;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.3845,-.3142,-.3547;-2.3548,.8974,-.5125;-2.3126,-.8423,.7896;-3.363,.0825,.2452;-2.5922,1.2274,-1.5371;-2.0186,1.7848,.0594;-1.9307,-.5362,1.7835;-2.5174,-1.9248,.821;-1.5414,-.9687,-1.2261;-4.4307,-.0807,.0593;.0972,-.1638,-.1841;.6807,1.0834,.021;.9394,-1.2716,-.3263;.1337,2.0137,.0205;2.4169,-1.0431,-.4147;.5157,-2.2666,-.5382;2.7991,.1356,.4679;2.7137,-.8365,-1.462;2.9928,-1.9272,-.0977;3.8382,.4535,.3101;2.6796,-.1469,1.5298;1.9978,1.2796,.2189; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 22 22 22 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0131038283 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 22 MxSgA2= 22. 25 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.0957 AuxInfo=1/0/N:1;2;3;4;11;12;13;15;17;22;5;6;7;8;9;10;14;16;18;19;20;21/rA:22nC0C0C0C0H0H0H0H0H0H0C0C0C0H0C0H0C0H0H0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-1.3929,-.3169,-.3596;-2.354,.8942,-.5185;-2.3079,-.8467,.7863;-3.3606,.0885,.257;-2.6001,1.2115,-1.5454;-2.0183,1.7884,.0415;-1.9243,-.5518,1.7826;-2.5189,-1.9285,.8079;-1.5554,-.9735,-1.2301;-4.4254,-.0558,.0996;.108,-.1608,-.1805;.6813,1.0846,.0236;.9362,-1.2722,-.3396;.1214,2.022,.0378;2.4171,-1.046,-.4077;.5176,-2.257,-.5554;2.794,.1369,.4734;2.73,-.8489,-1.4523;2.9841,-1.9311,-.0749;3.8347,.4525,.3222;2.6655,-.1409,1.536;1.9976,1.2818,.2137; 1 open 1 0 1 -424.552312123980 -424.620004605581 -0.067692481601 -424.707865106019 -0.087860500438 -424.722536224324 -0.014671118305 -424.724973746307 -0.002437521983 -424.726799583263 -0.001825836956 -424.727238336099 -0.000438752836 -424.727480892130 -0.000242556031 -424.727670906486 -0.000190014356 -424.727776154943 -0.000105248457 -424.727826629410 -0.000050474467 -424.727841100256 -0.000014470846 -424.727845812782 -0.000004712526 -424.727846703658 -0.000000890876 -424.727827816273 0.000018887384 -424.727828129396 -0.000000313123 -424.727828165132 -0.000000035736 -424.727828179532 -0.000000014400 -424.727828192423 -0.000000012891 -424.727828201571 -0.000000009148 -424.727828209807 -0.000000008236 -424.727828215816 -0.000000006009 -424.727828218951 -0.000000003135 -424.727828220638 -0.000000001687 -424.727828221148 -0.000000000510 -424.727828221326 -0.000000000178 -424.727828221360 -0.000000000034 -424.727828221362 -0.000000000002 -424.727828221 28 0.3982 4.201050756577e+02 -1.995409228200e+03 6.454023563917e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.3982 Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6613 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=824574765. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 63 vectors produced by pass 0 Test12= 1.75D-14 1.45D-09 XBig12= 2.39D-01 1.54D-01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.75D-14 1.45D-09 XBig12= 1.90D-02 4.11D-02. 63 vectors produced by pass 2 Test12= 1.75D-14 1.45D-09 XBig12= 1.34D-03 8.86D-03. 63 vectors produced by pass 3 Test12= 1.75D-14 1.45D-09 XBig12= 3.37D-05 1.20D-03. 63 vectors produced by pass 4 Test12= 1.75D-14 1.45D-09 XBig12= 3.34D-07 5.75D-05. 63 vectors produced by pass 5 Test12= 1.75D-14 1.45D-09 XBig12= 3.73D-09 6.25D-06. 63 vectors produced by pass 6 Test12= 1.75D-14 1.45D-09 XBig12= 3.58D-11 4.95D-07. 34 vectors produced by pass 7 Test12= 1.75D-14 1.45D-09 XBig12= 2.85D-13 4.88D-08. 4 vectors produced by pass 8 Test12= 1.75D-14 1.45D-09 XBig12= 2.16D-15 3.62D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 479 with 69 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 170.361 -3.425 119.647 -4.215 -1.853 86.050 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C H H H H H H C C C H C H C H H H H O 13 13 13 13 1 1 1 1 1 1 13 13 13 1 13 1 13 1 1 1 1 17 -0.05266 0.00146 -0.00146 -0.05235 0.00005 -0.00392 -0.00339 0.00006 -0.00302 0.00371 -0.32739 0.04885 0.08069 -0.00677 -0.03395 -0.00747 0.02795 0.00492 -0.00062 0.00302 0.00160 0.01942 -29.59964 0.82218 -0.81962 -29.42525 0.10201 -8.75637 -7.56648 0.12842 -6.74100 8.29750 -184.02304 27.45776 45.35519 -15.13429 -19.08502 -16.68935 15.70996 10.99011 -1.38457 6.75201 3.57106 -5.88533 -10.56189 0.29337 -0.29246 -10.49966 0.03640 -3.12449 -2.69991 0.04582 -2.40535 2.96075 -65.66400 9.79761 16.18386 -5.40029 -6.81001 -5.95518 5.60570 3.92154 -0.49405 2.40928 1.27424 -2.10003 -9.87338 0.27425 -0.27340 -9.81521 0.03403 -2.92081 -2.52390 0.04284 -2.24855 2.76775 -61.38348 9.15892 15.12886 -5.04826 -6.36608 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22.967 -16.346 8.151 8.195 -15.281 7.62 7.661 4 C 13 0.0359 -0.6844 0.7282 0.9303 -0.2432 -0.2745 0.365 0.6873 0.628 -0.0056 0.0017 0.0038 -2.975 0.927 2.048 -1.062 0.331 0.731 -0.992 0.309 0.683 5 H 1 0.426 0.877 0.2224 0.6648 -0.4701 0.5806 -0.6137 0.0995 0.7833 -0.0049 0.0013 0.0036 -2.625 0.717 1.908 -0.937 0.256 0.681 -0.876 0.239 0.637 6 H 1 0.6576 0.0278 0.7528 0.7437 0.1356 -0.6547 -0.1203 0.9904 0.0685 -0.005 5.0E-4 0.0045 -2.654 0.249 2.405 -0.947 0.089 0.858 -0.885 0.083 0.802 7 H 1 0.0524 0.9009 -0.4308 0.9962 -0.0771 -0.0401 0.0693 0.4271 0.9016 -0.0056 0.0017 0.0039 -2.986 0.903 2.083 -1.066 0.322 0.743 -0.996 0.301 0.695 8 H 1 0.5253 0.6156 -0.5875 0.8505 -0.4024 0.3388 0.0278 0.6776 0.7349 -0.0023 -8.0E-4 0.003 -1.201 -0.42 1.621 -0.429 -0.15 0.578 -0.401 -0.14 0.541 9 H 1 0.7348 0.4095 0.5407 0.6783 -0.437 -0.5907 -0.0056 0.8008 -0.5989 -0.0236 0.0011 0.0225 -12.583 0.582 12.001 -4.49 0.208 4.282 -4.197 0.194 4.003 10 H 1 0.9952 0.0759 0.0609 -0.0574 -0.0475 0.9972 -0.0786 0.996 0.0429 -0.3285 0.0367 0.2918 -44.085 4.925 39.16 -15.731 1.757 13.973 -14.705 1.643 13.062 11 C 13 0.2949 0.9546 0.0434 0.8544 -0.2837 0.4353 -0.4278 0.0913 0.8992 -0.221 -0.1858 0.4068 -29.662 -24.931 54.593 -10.584 -8.896 19.48 -9.894 -8.316 18.21 12 C 13 -0.6545 0.7519 0.0785 0.7029 0.6435 -0.3032 0.2785 0.1433 0.9497 -0.2331 -0.1853 0.4184 -31.284 -24.863 56.147 -11.163 -8.872 20.035 -10.435 -8.293 18.729 13 C 13 0.7806 0.5848 0.2208 -0.3612 0.1336 0.9229 -0.5102 0.8001 -0.3155 -0.0268 0.002 0.0247 -14.274 1.071 13.203 -5.093 0.382 4.711 -4.761 0.357 4.404 14 H 1 0.9647 0.215 -0.1523 -0.0236 0.646 0.7629 -0.2624 0.7324 -0.6283 -0.0244 0.012 0.0124 -3.273 1.614 1.659 -1.168 0.576 0.592 -1.092 0.538 0.553 15 C 13 0.864 -0.4776 -0.1595 0.3001 0.234 0.9248 0.4043 0.8468 -0.3455 -0.0286 0.0028 0.0259 -15.274 1.481 13.793 -5.45 0.528 4.922 -5.095 0.494 4.601 16 H 1 -0.6785 -0.0147 0.7345 0.6071 -0.5742 0.5493 0.4137 0.8186 0.3985 -0.0135 -0.0025 0.0159 -1.81 -0.33 2.139 -0.646 -0.118 0.763 -0.604 -0.11 0.714 17 C 13 0.4638 -0.3162 0.8276 -0.5528 0.6267 0.5493 0.6923 0.7122 -0.1159 -0.0034 0.0012 0.0023 -1.838 0.635 1.202 -0.656 0.227 0.429 -0.613 0.212 0.401 18 H 1 0.013 0.9044 -0.4266 0.1229 0.4219 0.8982 0.9923 -0.0641 -0.1057 -0.0033 -1.0E-4 0.0034 -1.764 -0.048 1.812 -0.629 -0.017 0.647 -0.588 -0.016 0.605 19 H 1 0.033 0.7801 -0.6248 0.1503 0.6142 0.7747 0.9881 -0.1195 -0.097 -0.0017 -0.0016 0.0033 -0.904 -0.835 1.739 -0.323 -0.298 0.62 -0.301 -0.278 0.58 20 H 1 0.9378 0.0426 -0.3446 -0.0056 0.9942 0.1076 0.3471 -0.0989 0.9326 -0.0033 -4.0E-4 0.0037 -1.745 -0.207 1.952 -0.623 -0.074 0.697 -0.582 -0.069 0.651 21 H 1 -1.30819275e-01 -5.16618438e-01 -3.20828552e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 6 6 6 6 1 1 1 1 1 1 6 6 6 1 6 1 6 1 1 1 1 8 0.000000023 -0.000000581 -0.000000800 -0.000000194 -0.000000580 0.000001032 0.000000294 -0.000001004 0.000000036 -0.000000671 -0.000001100 -0.000000722 -0.000000350 0.000000189 -0.000000207 -0.000000500 -0.000000644 0.000000492 -0.000000215 -0.000001355 -0.000000443 0.000000312 -0.000001129 -0.000001026 0.000000386 0.000000268 -0.000000341 0.000000520 -0.000000739 -0.000000344 -0.000000084 0.000001082 0.000000055 -0.000000288 -0.000000416 0.000000807 0.000000919 -0.000000028 -0.000000454 -0.000000516 0.000000472 0.000000867 0.000000305 0.000000591 0.000000079 0.000000573 0.000000185 -0.000000825 -0.000000518 0.000000561 0.000000345 0.000000261 0.000001388 0.000000145 0.000000337 0.000001156 -0.000000431 0.000000136 0.000000975 0.000000679 -0.000000130 0.000000097 0.000000261 -0.000000599 0.000000612 0.000000794 0.000001388 0.000000624 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 0 1 -424.542392299508 -424.612659667422 -0.070267367913 -424.706242448572 -0.093582781150 -424.721899977187 -0.015657528615 -424.724725310105 -0.002825332918 -424.726909997500 -0.002184687394 -424.727462993798 -0.000552996298 -424.727822022144 -0.000359028346 -424.728186489154 -0.000364467009 -424.728396765528 -0.000210276374 -424.728518387136 -0.000121621608 -424.728567410909 -0.000049023772 -424.728590516280 -0.000023105372 -424.728596090759 -0.000005574478 -424.728596807044 -0.000000716285 -424.728585537465 0.000011269579 -424.728585816125 -0.000000278659 -424.728585853450 -0.000000037325 -424.728585870081 -0.000000016631 -424.728585893038 -0.000000022957 -424.728585913681 -0.000000020643 -424.728585932976 -0.000000019295 -424.728585951747 -0.000000018772 -424.728585966559 -0.000000014812 -424.728585985032 -0.000000018473 -424.728585994175 -0.000000009143 -424.728585997526 -0.000000003351 -424.728585998099 -0.000000000573 -424.728585998162 -0.000000000063 -424.728585998175 -0.000000000014 -424.728585998174 0.000000000002 -424.728585998177 -0.000000000003 -424.728585998 32 0.2000 4.201290029550e+02 -1.995691917157e+03 6.455197701731e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.2000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.532796830899 -424.605980577862 -0.073183746964 -424.705805727052 -0.099825149190 -424.722230581577 -0.016424854525 -424.725380617282 -0.003150035705 -424.727827308030 -0.002446690748 -424.728469875938 -0.000642567908 -424.728934703401 -0.000464827462 -424.729485895862 -0.000551192462 -424.729811178086 -0.000325282224 -424.730045296897 -0.000234118811 -424.730159206208 -0.000113909311 -424.730234180556 -0.000074974348 -424.730268367507 -0.000034186951 -424.730282785077 -0.000014417570 -424.730288337650 -0.000005552573 -424.730290713184 -0.000002375535 -424.730291792679 -0.000001079494 -424.730292504756 -0.000000712077 -424.730292803828 -0.000000299072 -424.730279283556 0.000013520272 -424.730279537067 -0.000000253511 -424.730279557724 -0.000000020657 -424.730279566412 -0.000000008687 -424.730279576037 -0.000000009625 -424.730279584511 -0.000000008474 -424.730279595293 -0.000000010783 -424.730279605566 -0.000000010273 -424.730279619130 -0.000000013564 -424.730279668080 -0.000000048949 -424.730279766073 -0.000000097993 -424.730279999108 -0.000000233035 -424.730280270208 -0.000000271100 -424.730280367463 -0.000000097255 -424.730280385989 -0.000000018527 -424.730280390395 -0.000000004405 -424.730280390871 -0.000000000476 -424.730280390887 -0.000000000016 -424.730280390895 -0.000000000008 -424.730280390896 -0.000000000001 -424.730280391 40 0.0277 4.201497124856e+02 -1.995860565778e+03 6.455821922359e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0277 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.523238065277 -424.599561879541 -0.076323814264 -424.705927988308 -0.106366108768 -424.722876949945 -0.016948961637 -424.726307227599 -0.003430277654 -424.728945049995 -0.002637822396 -424.729670682322 -0.000725632328 -424.730227285289 -0.000556602967 -424.730965664619 -0.000738379330 -424.731406746035 -0.000441081416 -424.731763096669 -0.000356350633 -424.731940976699 -0.000177880031 -424.732060197842 -0.000119221143 -424.732117451660 -0.000057253817 -424.732138394532 -0.000020942873 -424.732145918182 -0.000007523650 -424.732147755669 -0.000001837488 -424.732148062894 -0.000000307225 -424.732135378286 0.000012684608 -424.732135574223 -0.000000195937 -424.732135579945 -0.000000005721 -424.732135583387 -0.000000003442 -424.732135584361 -0.000000000974 -424.732135585047 -0.000000000686 -424.732135585720 -0.000000000672 -424.732135586043 -0.000000000323 -424.732135586134 -0.000000000091 -424.732135586214 -0.000000000080 -424.732135586278 -0.000000000064 -424.732135586371 -0.000000000093 -424.732135586501 -0.000000000130 -424.732135586786 -0.000000000284 -424.732135587220 -0.000000000435 -424.732135587323 -0.000000000103 -424.732135587330 -0.000000000007 -424.732135587329 0.000000000001 -424.732135587 36 0.0000 4.201756184526e+02 -1.995732092549e+03 6.454967828735e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.517832950040 -424.596157631231 -0.078324681191 -424.706759263836 -0.110601632605 -424.723953750093 -0.017194486257 -424.727562375151 -0.003608625059 -424.730293048021 -0.002730672870 -424.731081156816 -0.000788108795 -424.731672899666 -0.000591742849 -424.732494617646 -0.000821717980 -424.732987258720 -0.000492641074 -424.733387672041 -0.000400413322 -424.733593691538 -0.000206019496 -424.733719649685 -0.000125958147 -424.733766408087 -0.000046758402 -424.733779670987 -0.000013262900 -424.733780823663 -0.000001152676 -424.733762221759 0.000018601904 -424.733762517913 -0.000000296154 -424.733762581809 -0.000000063896 -424.733762611333 -0.000000029524 -424.733762658819 -0.000000047486 -424.733762679081 -0.000000020261 -424.733762683910 -0.000000004829 -424.733762684279 -0.000000000369 -424.733762684422 -0.000000000143 -424.733762684557 -0.000000000134 -424.733762684653 -0.000000000096 -424.733762684815 -0.000000000162 -424.733762685200 -0.000000000385 -424.733762685687 -0.000000000487 -424.733762685904 -0.000000000217 -424.733762685934 -0.000000000030 -424.733762685939 -0.000000000004 -424.733762685939 -0.000000000000 -424.733762686 34 -0.0000 4.201845156834e+02 -1.994974011796e+03 6.451077264334e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.512699165494 -424.592867217910 -0.080168052416 -424.707300873861 -0.114433655951 -424.724800250033 -0.017499376172 -424.728548858178 -0.003748608145 -424.731372162914 -0.002823304736 -424.732225266419 -0.000853103505 -424.732840673031 -0.000615406613 -424.733711031396 -0.000870358365 -424.734233581183 -0.000522549787 -424.734661967504 -0.000428386320 -424.734876708170 -0.000214740667 -424.734988251240 -0.000111543070 -424.735021479470 -0.000033228230 -424.735029276486 -0.000007797015 -424.735030190729 -0.000000914243 -424.735021011962 0.000009178767 -424.735021284736 -0.000000272774 -424.735021338751 -0.000000054014 -424.735021365648 -0.000000026897 -424.735021402774 -0.000000037127 -424.735021424909 -0.000000022135 -424.735021430235 -0.000000005326 -424.735021430576 -0.000000000341 -424.735021430640 -0.000000000064 -424.735021430668 -0.000000000029 -424.735021430685 -0.000000000016 -424.735021430701 -0.000000000017 -424.735021430719 -0.000000000017 -424.735021430768 -0.000000000049 -424.735021430821 -0.000000000053 -424.735021430845 -0.000000000024 -424.735021430845 -0.000000000000 -424.735021430851 -0.000000000005 -424.735021431 34 -0.0000 4.201534919617e+02 -1.993687271638e+03 6.444810471865e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.509698876880 -424.591212515527 -0.081513638648 -424.708147056949 -0.116934541422 -424.725685261324 -0.017538204375 -424.729551875423 -0.003866614099 -424.732455039022 -0.002903163599 -424.733387769537 -0.000932730516 -424.734016080636 -0.000628311098 -424.734907173924 -0.000891093288 -424.735468739564 -0.000561565640 -424.735881202192 -0.000412462628 -424.736055016275 -0.000173814084 -424.736155453405 -0.000100437129 -424.736181437301 -0.000025983896 -424.736190209455 -0.000008772154 -424.736191344543 -0.000001135089 -424.736210895921 -0.000019551377 -424.736211171190 -0.000000275269 -424.736211217306 -0.000000046115 -424.736211237292 -0.000000019986 -424.736211262897 -0.000000025605 -424.736211281725 -0.000000018827 -424.736211287414 -0.000000005689 -424.736211287944 -0.000000000530 -424.736211288100 -0.000000000157 -424.736211288234 -0.000000000133 -424.736211288343 -0.000000000109 -424.736211288513 -0.000000000170 -424.736211288818 -0.000000000305 -424.736211289174 -0.000000000356 -424.736211289259 -0.000000000085 -424.736211289266 -0.000000000007 -424.736211289267 -0.000000000001 -424.736211289 33 -0.0000 4.201998200767e+02 -1.993157684984e+03 6.441850982885e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.509091558502 -424.591019193132 -0.081927634630 -424.708951121402 -0.117931928271 -424.726616053824 -0.017664932422 -424.730535166145 -0.003919112322 -424.733459710907 -0.002924544762 -424.734407522712 -0.000947811805 -424.735031499835 -0.000623977123 -424.735917583094 -0.000886083259 -424.736477529358 -0.000559946264 -424.736880038671 -0.000402509313 -424.737063946233 -0.000183907562 -424.737157773481 -0.000093827248 -424.737184954397 -0.000027180916 -424.737192150414 -0.000007196018 -424.737193422931 -0.000001272517 -424.737225491593 -0.000032068663 -424.737225743277 -0.000000251684 -424.737225776942 -0.000000033665 -424.737225792087 -0.000000015145 -424.737225808839 -0.000000016752 -424.737225823616 -0.000000014776 -424.737225828856 -0.000000005240 -424.737225829278 -0.000000000422 -424.737225829342 -0.000000000064 -424.737225829373 -0.000000000030 -424.737225829395 -0.000000000023 -424.737225829422 -0.000000000026 -424.737225829459 -0.000000000037 -424.737225829538 -0.000000000079 -424.737225829586 -0.000000000048 -424.737225829593 -0.000000000008 -424.737225829598 -0.000000000005 -424.737225830 33 -0.0000 4.201550998499e+02 -1.991378884600e+03 6.433240355917e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.504956371037 -424.588552857084 -0.083596486047 -424.709666391854 -0.121113534770 -424.727326449150 -0.017660057296 -424.731342093901 -0.004015644751 -424.734355350856 -0.003013256955 -424.735374698750 -0.001019347894 -424.736034130638 -0.000659431888 -424.736910163465 -0.000876032827 -424.737498412300 -0.000588248836 -424.737883128185 -0.000384715885 -424.738067106195 -0.000183978010 -424.738158632675 -0.000091526480 -424.738180424893 -0.000021792217 -424.738186194949 -0.000005770057 -424.738187606979 -0.000001412030 -424.738215693724 -0.000028086745 -424.738215935405 -0.000000241681 -424.738215960909 -0.000000025504 -424.738215974881 -0.000000013972 -424.738215985949 -0.000000011068 -424.738215996920 -0.000000010971 -424.738216002905 -0.000000005985 -424.738216004185 -0.000000001280 -424.738216004689 -0.000000000504 -424.738216005275 -0.000000000586 -424.738216005880 -0.000000000604 -424.738216007194 -0.000000001314 -424.738216008171 -0.000000000977 -424.738216008368 -0.000000000197 -424.738216008378 -0.000000000010 -424.738216008379 -0.000000000001 -424.738216008 32 0.0000 4.201765364076e+02 -1.990400126124e+03 6.428175062988e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.504884817051 -424.588773274739 -0.083888457688 -424.710460015829 -0.121686741090 -424.728137864172 -0.017677848343 -424.732185732523 -0.004047868351 -424.735205809906 -0.003020077384 -424.736233678467 -0.001027868561 -424.736891213749 -0.000657535282 -424.737762020897 -0.000870807148 -424.738367433996 -0.000605413100 -424.738752238871 -0.000384804875 -424.738935069381 -0.000182830510 -424.739021580472 -0.000086511090 -424.739044170212 -0.000022589741 -424.739049334677 -0.000005164465 -424.739050939946 -0.000001605269 -424.739080908347 -0.000029968401 -424.739081152750 -0.000000244404 -424.739081169949 -0.000000017199 -424.739081179494 -0.000000009545 -424.739081185368 -0.000000005874 -424.739081190678 -0.000000005310 -424.739081194209 -0.000000003530 -424.739081194863 -0.000000000654 -424.739081194933 -0.000000000070 -424.739081194951 -0.000000000017 -424.739081194960 -0.000000000010 -424.739081194967 -0.000000000007 -424.739081194977 -0.000000000010 -424.739081194985 -0.000000000008 -424.739081195008 -0.000000000023 -424.739081195016 -0.000000000007 -424.739081195019 -0.000000000004 -424.739081195 33 -0.0000 4.201632199164e+02 -1.988804051289e+03 6.420285415868e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.503263513928 -424.587929611385 -0.084666097457 -424.711152760596 -0.123223149211 -424.728813880371 -0.017661119775 -424.732917465981 -0.004103585611 -424.735981792824 -0.003064326842 -424.737036669606 -0.001054876782 -424.737726309791 -0.000689640186 -424.738606545617 -0.000880235825 -424.739242402511 -0.000635856894 -424.739600339438 -0.000357936927 -424.739775595462 -0.000175256024 -424.739861161067 -0.000085565605 -424.739879468188 -0.000018307121 -424.739885491403 -0.000006023215 -424.739887044394 -0.000001552992 -424.739916311377 -0.000029266983 -424.739916551278 -0.000000239901 -424.739916569063 -0.000000017785 -424.739916578733 -0.000000009670 -424.739916585806 -0.000000007073 -424.739916590877 -0.000000005071 -424.739916593546 -0.000000002669 -424.739916594223 -0.000000000677 -424.739916594377 -0.000000000153 -424.739916594494 -0.000000000117 -424.739916594577 -0.000000000083 -424.739916594721 -0.000000000144 -424.739916594957 -0.000000000237 -424.739916595097 -0.000000000139 -424.739916595127 -0.000000000031 -424.739916595131 -0.000000000003 -424.739916595127 0.000000000004 -424.739916595 33 -0.0000 4.201630513777e+02 -1.987364766347e+03 6.413063683263e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.502028908710 -424.587376089310 -0.085347180600 -424.711759427971 -0.124383338661 -424.729393805416 -0.017634377445 -424.733537079227 -0.004143273811 -424.736641931491 -0.003104852264 -424.737719356031 -0.001077424540 -424.738436940840 -0.000717584809 -424.739303165855 -0.000866225016 -424.739945197997 -0.000642032142 -424.740268614532 -0.000323416535 -424.740461604288 -0.000192989756 -424.740541653345 -0.000080049057 -424.740564922276 -0.000023268930 -424.740569877224 -0.000004954948 -424.740571563297 -0.000001686073 -424.740590937134 -0.000019373837 -424.740591182773 -0.000000245638 -424.740591201636 -0.000000018863 -424.740591212142 -0.000000010506 -424.740591219465 -0.000000007323 -424.740591225674 -0.000000006210 -424.740591230707 -0.000000005032 -424.740591232438 -0.000000001731 -424.740591233197 -0.000000000759 -424.740591234012 -0.000000000816 -424.740591234908 -0.000000000895 -424.740591236441 -0.000000001533 -424.740591237207 -0.000000000766 -424.740591237332 -0.000000000125 -424.740591237344 -0.000000000012 -424.740591237343 0.000000000001 -424.740591237 32 0.0000 4.201576678613e+02 -1.985978958488e+03 6.406155165490e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.502412878637 -424.587774518105 -0.085361639468 -424.712396033043 -0.124621514938 -424.730046057011 -0.017650023968 -424.734210003207 -0.004163946196 -424.737306905025 -0.003096901818 -424.738384049437 -0.001077144411 -424.739092934341 -0.000708884904 -424.739964954114 -0.000872019773 -424.740611535185 -0.000646581071 -424.740944026529 -0.000332491344 -424.741134144391 -0.000190117862 -424.741217443061 -0.000083298670 -424.741237418370 -0.000019975309 -424.741242481260 -0.000005062890 -424.741244194838 -0.000001713578 -424.741266199502 -0.000022004664 -424.741266449539 -0.000000250037 -424.741266465673 -0.000000016134 -424.741266474243 -0.000000008570 -424.741266479360 -0.000000005118 -424.741266483765 -0.000000004405 -424.741266487433 -0.000000003668 -424.741266488562 -0.000000001129 -424.741266488923 -0.000000000361 -424.741266489219 -0.000000000296 -424.741266489507 -0.000000000289 -424.741266490020 -0.000000000512 -424.741266490451 -0.000000000431 -424.741266490623 -0.000000000172 -424.741266490644 -0.000000000021 -424.741266490644 -0.000000000000 -424.741266491 32 0.0000 4.201514287330e+02 -1.984341421721e+03 6.398013577043e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.501187319327 -424.587236715486 -0.086049396159 -424.712955400847 -0.125718685361 -424.730572783463 -0.017617382616 -424.734777663541 -0.004204880078 -424.737930859444 -0.003153195903 -424.739031759345 -0.001100899902 -424.739775749940 -0.000743990595 -424.740599305327 -0.000823555386 -424.741294152851 -0.000694847525 -424.741593418611 -0.000299265759 -424.741755194319 -0.000161775709 -424.741833589485 -0.000078395166 -424.741854326941 -0.000020737456 -424.741860779351 -0.000006452410 -424.741862782460 -0.000002003109 -424.741867954782 -0.000005172322 -424.741868196591 -0.000000241809 -424.741868211381 -0.000000014791 -424.741868220608 -0.000000009227 -424.741868225051 -0.000000004443 -424.741868228739 -0.000000003688 -424.741868231926 -0.000000003187 -424.741868233000 -0.000000001074 -424.741868233328 -0.000000000329 -424.741868233556 -0.000000000227 -424.741868233744 -0.000000000188 -424.741868234135 -0.000000000391 -424.741868234521 -0.000000000385 -424.741868234646 -0.000000000125 -424.741868234662 -0.000000000016 -424.741868234663 -0.000000000001 -424.741868235 32 0.0000 4.201523471760e+02 -1.983168785186e+03 6.392113330086e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.501721370668 -424.587764604313 -0.086043233645 -424.713556646143 -0.125792041829 -424.731192606019 -0.017635959877 -424.735418901955 -0.004226295936 -424.738566117763 -0.003147215808 -424.739660729413 -0.001094611650 -424.740385972182 -0.000725242769 -424.741211765026 -0.000825792844 -424.741896324672 -0.000684559646 -424.742194509038 -0.000298184366 -424.742367364812 -0.000172855774 -424.742449270693 -0.000081905881 -424.742469708468 -0.000020437775 -424.742475917104 -0.000006208636 -424.742477890685 -0.000001973581 -424.742472824705 0.000005065980 -424.742473059619 -0.000000234914 -424.742473075765 -0.000000016146 -424.742473085709 -0.000000009945 -424.742473090315 -0.000000004606 -424.742473093278 -0.000000002963 -424.742473095569 -0.000000002291 -424.742473096646 -0.000000001077 -424.742473096994 -0.000000000348 -424.742473097187 -0.000000000193 -424.742473097314 -0.000000000128 -424.742473097562 -0.000000000248 -424.742473097895 -0.000000000333 -424.742473098069 -0.000000000174 -424.742473098103 -0.000000000034 -424.742473098098 0.000000000005 -424.742473098 32 0.0000 4.201375264872e+02 -1.981415078880e+03 6.383440964071e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.500813182397 -424.587359590782 -0.086546408386 -424.714073044357 -0.126713453575 -424.731677876598 -0.017604832241 -424.735943871291 -0.004265994693 -424.739133364358 -0.003189493067 -424.740236469418 -0.001103105060 -424.740990054798 -0.000753585380 -424.741781823277 -0.000791768479 -424.742472611710 -0.000690788433 -424.742758985937 -0.000286374227 -424.742923970843 -0.000164984906 -424.742993292456 -0.000069321613 -424.743013068142 -0.000019775686 -424.743020413335 -0.000007345193 -424.743022279381 -0.000001866046 -424.743006565046 0.000015714336 -424.743006783727 -0.000000218681 -424.743006798521 -0.000000014794 -424.743006809080 -0.000000010559 -424.743006812929 -0.000000003849 -424.743006816191 -0.000000003262 -424.743006818726 -0.000000002535 -424.743006819636 -0.000000000910 -424.743006819863 -0.000000000226 -424.743006819948 -0.000000000085 -424.743006819992 -0.000000000044 -424.743006820077 -0.000000000085 -424.743006820204 -0.000000000127 -424.743006820322 -0.000000000117 -424.743006820358 -0.000000000036 -424.743006820360 -0.000000000002 -424.743006820362 -0.000000000002 -424.743006820 33 -0.0000 4.201487849251e+02 -1.980172305956e+03 6.377115858698e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.501530374651 -424.588013115043 -0.086482740392 -424.714572618010 -0.126559502967 -424.732201221288 -0.017628603277 -424.736482499664 -0.004281278376 -424.739667520473 -0.003185020809 -424.740768408993 -0.001100888520 -424.741513123539 -0.000744714546 -424.742301610402 -0.000788486863 -424.742991516614 -0.000689906212 -424.743266403141 -0.000274886527 -424.743432778579 -0.000166375438 -424.743507663505 -0.000074884926 -424.743529832710 -0.000022169204 -424.743537662488 -0.000007829778 -424.743539534195 -0.000001871707 -424.743523888466 0.000015645729 -424.743524099168 -0.000000210702 -424.743524109102 -0.000000009934 -424.743524120328 -0.000000011226 -424.743524123871 -0.000000003543 -424.743524127325 -0.000000003454 -424.743524130406 -0.000000003080 -424.743524131182 -0.000000000776 -424.743524131344 -0.000000000162 -424.743524131436 -0.000000000092 -424.743524131517 -0.000000000080 -424.743524131644 -0.000000000128 -424.743524131835 -0.000000000191 -424.743524131960 -0.000000000125 -424.743524131990 -0.000000000030 -424.743524131990 0.000000000001 -424.743524132 32 0.0000 4.201301662002e+02 -1.978424835547e+03 6.368492917701e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.500724992335 -424.587639303904 -0.086914311569 -424.715014367876 -0.127375063972 -424.732615062926 -0.017600695050 -424.736930035600 -0.004314972674 -424.740154259663 -0.003224224063 -424.741265630845 -0.001111371182 -424.742028898727 -0.000763267882 -424.742792978898 -0.000764080171 -424.743471051997 -0.000678073100 -424.743773193422 -0.000302141424 -424.743925309744 -0.000152116323 -424.743998966179 -0.000073656435 -424.744016851436 -0.000017885257 -424.744020948488 -0.000004097052 -424.744022825577 -0.000001877090 -424.744007255853 0.000015569724 -424.744007473630 -0.000000217777 -424.744007484897 -0.000000011267 -424.744007490821 -0.000000005924 -424.744007494016 -0.000000003195 -424.744007496690 -0.000000002674 -424.744007499692 -0.000000003002 -424.744007500721 -0.000000001028 -424.744007501199 -0.000000000479 -424.744007501557 -0.000000000357 -424.744007501995 -0.000000000438 -424.744007502642 -0.000000000647 -424.744007503221 -0.000000000579 -424.744007503309 -0.000000000088 -424.744007503319 -0.000000000010 -424.744007503319 0.000000000000 -424.744007503 32 0.0000 4.201411116276e+02 -1.977030827120e+03 6.361419421401e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.501215294981 -424.588114108017 -0.086898813036 -424.715439629627 -0.127325521610 -424.733059015024 -0.017619385398 -424.737392175945 -0.004333160921 -424.740615290843 -0.003223114898 -424.741720522522 -0.001105231680 -424.742475906595 -0.000755384073 -424.743227762875 -0.000751856280 -424.743903169319 -0.000675406444 -424.744204216444 -0.000301047125 -424.744364161877 -0.000159945433 -424.744438793206 -0.000074631329 -424.744456843624 -0.000018050417 -424.744462848683 -0.000006005059 -424.744450177997 0.000012670686 -424.744450510674 -0.000000332676 -424.744450594331 -0.000000083657 -424.744450651589 -0.000000057258 -424.744450722411 -0.000000070822 -424.744450764133 -0.000000041722 -424.744450777169 -0.000000013036 -424.744450780460 -0.000000003291 -424.744450782940 -0.000000002481 -424.744450785412 -0.000000002472 -424.744450789066 -0.000000003653 -424.744450794901 -0.000000005835 -424.744450797254 -0.000000002353 -424.744450797547 -0.000000000293 -424.744450797580 -0.000000000033 -424.744450797581 -0.000000000001 -424.744450797582 -0.000000000001 -424.744450798 32 -0.0000 4.201245791880e+02 -1.975329125079e+03 6.353002856218e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.500792218780 -424.587978410956 -0.087186192176 -424.715789224637 -0.127810813681 -424.733404439118 -0.017615214481 -424.737763602748 -0.004359163630 -424.741015799360 -0.003252196612 -424.742124884564 -0.001109085204 -424.742887625555 -0.000762740991 -424.743625166627 -0.000737541072 -424.744290836590 -0.000665669963 -424.744616294918 -0.000325458329 -424.744743185937 -0.000126891018 -424.744833598146 -0.000090412209 -424.744858480308 -0.000024882163 -424.744866802872 -0.000008322564 -424.744869316449 -0.000002513577 -424.744857946589 0.000011369860 -424.744858153934 -0.000000207345 -424.744858168668 -0.000000014734 -424.744858179073 -0.000000010406 -424.744858183643 -0.000000004570 -424.744858187872 -0.000000004228 -424.744858191634 -0.000000003763 -424.744858192966 -0.000000001332 -424.744858193400 -0.000000000433 -424.744858193718 -0.000000000318 -424.744858193981 -0.000000000263 -424.744858194519 -0.000000000537 -424.744858195050 -0.000000000532 -424.744858195186 -0.000000000136 -424.744858195202 -0.000000000016 -424.744858195203 -0.000000000001 -424.744858195 32 0.0000 4.201340401048e+02 -1.973856638358e+03 6.345552320414e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.501148367591 -424.588326483549 -0.087178115958 -424.716136486500 -0.127810002951 -424.733768417417 -0.017631930917 -424.738146776062 -0.004378358645 -424.741395678696 -0.003248902634 -424.742502081568 -0.001106402872 -424.743259938095 -0.000757856528 -424.743988033721 -0.000728095626 -424.744657004419 -0.000668970697 -424.744975109710 -0.000318105291 -424.745106665823 -0.000131556113 -424.745197351476 -0.000090685653 -424.745223269634 -0.000025918158 -424.745232850395 -0.000009580761 -424.745235199836 -0.000002349440 -424.745225201176 0.000009998659 -424.745225395961 -0.000000194785 -424.745225407902 -0.000000011941 -424.745225416276 -0.000000008373 -424.745225419999 -0.000000003724 -424.745225423229 -0.000000003230 -424.745225426815 -0.000000003586 -424.745225428248 -0.000000001432 -424.745225428783 -0.000000000536 -424.745225429263 -0.000000000479 -424.745225429760 -0.000000000498 -424.745225430582 -0.000000000822 -424.745225431133 -0.000000000551 -424.745225431232 -0.000000000099 -424.745225431244 -0.000000000011 -424.745225431245 -0.000000000002 -424.745225431 32 0.0000 4.201157981291e+02 -1.972187417682e+03 6.337307879389e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.500910514907 -424.588302494573 -0.087391979666 -424.716401936977 -0.128099442403 -424.734037526907 -0.017635589931 -424.738437190372 -0.004399663465 -424.741722947553 -0.003285757181 -424.742840688803 -0.001117741250 -424.743608620344 -0.000767931542 -424.744329384885 -0.000720764541 -424.744968867206 -0.000639482321 -424.745303738380 -0.000334871174 -424.745428176312 -0.000124437932 -424.745530590562 -0.000102414250 -424.745558541297 -0.000027950734 -424.745568459043 -0.000009917746 -424.745570927603 -0.000002468560 -424.745558490456 0.000012437147 -424.745558694621 -0.000000204166 -424.745558708611 -0.000000013989 -424.745558718399 -0.000000009789 -424.745558722800 -0.000000004401 -424.745558727105 -0.000000004305 -424.745558730980 -0.000000003875 -424.745558732298 -0.000000001318 -424.745558732768 -0.000000000470 -424.745558733137 -0.000000000369 -424.745558733470 -0.000000000333 -424.745558734013 -0.000000000544 -424.745558734559 -0.000000000546 -424.745558734667 -0.000000000108 -424.745558734685 -0.000000000017 -424.745558734680 0.000000000005 -424.745558735 32 0.0000 4.201295506711e+02 -1.970747513464e+03 6.329994526970e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.501400919126 -424.588713288589 -0.087312369463 -424.716689711903 -0.127976423315 -424.734340349578 -0.017650637675 -424.738760458683 -0.004420109105 -424.742042571488 -0.003282112805 -424.743160770687 -0.001118199199 -424.743925876037 -0.000765105350 -424.744632219491 -0.000706343454 -424.745266577332 -0.000634357841 -424.745596689616 -0.000330112284 -424.745726982372 -0.000130292756 -424.745828340756 -0.000101358384 -424.745858111706 -0.000029770950 -424.745869089490 -0.000010977784 -424.745871625949 -0.000002536459 -424.745855853814 0.000015772136 -424.745856067753 -0.000000213939 -424.745856080829 -0.000000013076 -424.745856088786 -0.000000007958 -424.745856092366 -0.000000003580 -424.745856095243 -0.000000002877 -424.745856098122 -0.000000002879 -424.745856099342 -0.000000001221 -424.745856099751 -0.000000000409 -424.745856100010 -0.000000000259 -424.745856100214 -0.000000000204 -424.745856100627 -0.000000000413 -424.745856101093 -0.000000000466 -424.745856101223 -0.000000000131 -424.745856101233 -0.000000000010 -424.745856101230 0.000000000003 -424.745856101 32 0.0000 4.201088749933e+02 -1.969104351195e+03 6.321894197291e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.501233579597 -424.588722255743 -0.087488676146 -424.716908135959 -0.128185880216 -424.734572042810 -0.017663906851 -424.739010145524 -0.004438102714 -424.742324659397 -0.003314513874 -424.743445189187 -0.001120529790 -424.744213482791 -0.000768293604 -424.744913247234 -0.000699764443 -424.745541043509 -0.000627796275 -424.745878297052 -0.000337253543 -424.746001212109 -0.000122915058 -424.746108368936 -0.000107156827 -424.746139644505 -0.000031275569 -424.746150178247 -0.000010533742 -424.746152660530 -0.000002482282 -424.746131315506 0.000021345023 -424.746131545794 -0.000000230288 -424.746131560002 -0.000000014207 -424.746131568048 -0.000000008046 -424.746131571666 -0.000000003618 -424.746131574164 -0.000000002498 -424.746131576676 -0.000000002512 -424.746131578406 -0.000000001730 -424.746131579230 -0.000000000824 -424.746131579799 -0.000000000569 -424.746131580276 -0.000000000477 -424.746131581242 -0.000000000966 -424.746131581970 -0.000000000728 -424.746131582087 -0.000000000117 -424.746131582095 -0.000000000008 -424.746131582100 -0.000000000005 -424.746131582 32 0.0000 4.201231287665e+02 -1.967703191165e+03 6.314773919896e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.501628644529 -424.589048663739 -0.087420019210 -424.717138597338 -0.128089933599 -424.734820244833 -0.017681647495 -424.739280162652 -0.004459917820 -424.742589495718 -0.003309333066 -424.743707499800 -0.001118004082 -424.744473016869 -0.000765517069 -424.745165208033 -0.000692191164 -424.745792888793 -0.000627680760 -424.746130845500 -0.000337956707 -424.746253676095 -0.000122830595 -424.746362078819 -0.000108402724 -424.746395349043 -0.000033270224 -424.746406100264 -0.000010751221 -424.746408770709 -0.000002670445 -424.746381545402 0.000027225307 -424.746381771959 -0.000000226556 -424.746381786392 -0.000000014433 -424.746381795315 -0.000000008923 -424.746381799010 -0.000000003695 -424.746381801773 -0.000000002763 -424.746381804707 -0.000000002934 -424.746381806689 -0.000000001982 -424.746381807668 -0.000000000980 -424.746381808382 -0.000000000713 -424.746381808960 -0.000000000578 -424.746381810059 -0.000000001099 -424.746381810900 -0.000000000841 -424.746381811022 -0.000000000122 -424.746381811028 -0.000000000007 -424.746381811033 -0.000000000005 -424.746381811 32 0.0000 4.201080317899e+02 -1.966128406643e+03 6.306972740682e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.501488079948 -424.589050680367 -0.087562600418 -424.717314193201 -0.128263512834 -424.735015673313 -0.017701480112 -424.739488949918 -0.004473276605 -424.742820571299 -0.003331621380 -424.743937840653 -0.001117269354 -424.744703852835 -0.000766012182 -424.745389878819 -0.000686025984 -424.746013610604 -0.000623731785 -424.746360460109 -0.000346849506 -424.746482783584 -0.000122323475 -424.746595032446 -0.000112248862 -424.746627746192 -0.000032713745 -424.746638890616 -0.000011144425 -424.746641603603 -0.000002712987 -424.746610402422 0.000031201181 -424.746610614260 -0.000000211837 -424.746610627836 -0.000000013577 -424.746610637061 -0.000000009225 -424.746610640712 -0.000000003651 -424.746610643444 -0.000000002733 -424.746610646308 -0.000000002864 -424.746610648181 -0.000000001873 -424.746610649083 -0.000000000903 -424.746610649735 -0.000000000651 -424.746610650277 -0.000000000543 -424.746610651247 -0.000000000970 -424.746610652071 -0.000000000824 -424.746610652202 -0.000000000131 -424.746610652209 -0.000000000006 -424.746610652212 -0.000000000003 -424.746610652 32 0.0000 4.201156941019e+02 -1.964702683702e+03 6.299775864612e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.563099665590 -424.628547600049 -0.065447934459 -424.711221074906 -0.082673474857 -424.724863613524 -0.013642538618 -424.726895092022 -0.002031478497 -424.728299739273 -0.001404647252 -424.728605563732 -0.000305824458 -424.728740242397 -0.000134678665 -424.728809647844 -0.000069405447 -424.728841456785 -0.000031808941 -424.728856001546 -0.000014544761 -424.728859049082 -0.000003047535 -424.728859950547 -0.000000901465 -424.728848354252 0.000011596294 -424.728848607334 -0.000000253081 -424.728848625802 -0.000000018469 -424.728848634676 -0.000000008873 -424.728848638898 -0.000000004222 -424.728848641060 -0.000000002163 -424.728848642061 -0.000000001001 -424.728848642338 -0.000000000277 -424.728848642441 -0.000000000103 -424.728848642489 -0.000000000048 -424.728848642500 -0.000000000011 -424.728848642504 -0.000000000004 -424.728848642513 -0.000000000009 -424.728848642511 0.000000000002 -424.728848643 27 0.5943 4.200752682658e+02 -1.995124796543e+03 6.452854494382e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.5943 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.574477768259 -424.638101640268 -0.063623872009 -424.716553217807 -0.078451577539 -424.729249353124 -0.012696135317 -424.730933623898 -0.001684270774 -424.731975576467 -0.001041952568 -424.732172656304 -0.000197079837 -424.732239422898 -0.000066766594 -424.732259371065 -0.000019948167 -424.732265564385 -0.000006193320 -424.732268309631 -0.000002745247 -424.732268897884 -0.000000588253 -424.732249194163 0.000019703721 -424.732249461889 -0.000000267726 -424.732249489016 -0.000000027127 -424.732249498893 -0.000000009876 -424.732249508497 -0.000000009605 -424.732249513877 -0.000000005379 -424.732249515374 -0.000000001497 -424.732249515725 -0.000000000351 -424.732249515786 -0.000000000061 -424.732249515807 -0.000000000020 -424.732249515814 -0.000000000007 -424.732249515817 -0.000000000003 -424.732249516 24 0.7574 4.200381778748e+02 -1.994793715931e+03 6.451457831032e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7574 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.586115835166 -424.648322800999 -0.062206965832 -424.723574097303 -0.075251296304 -424.735587746924 -0.012013649621 -424.737034168209 -0.001446421285 -424.737846845162 -0.000812676953 -424.737983383423 -0.000136538262 -424.738022879789 -0.000039496365 -424.738030595991 -0.000007716203 -424.738032293389 -0.000001697398 -424.738032850700 -0.000000557311 -424.738011331283 0.000021519417 -424.738011583840 -0.000000252556 -424.738011596382 -0.000000012543 -424.738011599468 -0.000000003085 -424.738011601129 -0.000000001662 -424.738011601905 -0.000000000776 -424.738011602247 -0.000000000342 -424.738011602358 -0.000000000111 -424.738011602374 -0.000000000017 -424.738011602373 0.000000000002 -424.738011602 21 0.8692 4.199977980971e+02 -1.994504401061e+03 6.450248297301e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.8692 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.597409117014 -424.658605762505 -0.061196645492 -424.731710487627 -0.073104725121 -424.743368011501 -0.011657523874 -424.744706988971 -0.001338977470 -424.745425686836 -0.000718697865 -424.745540851297 -0.000115164461 -424.745574248914 -0.000033397616 -424.745580331793 -0.000006082879 -424.745581714139 -0.000001382346 -424.745555087997 0.000026626142 -424.745555382577 -0.000000294580 -424.745555410861 -0.000000028284 -424.745555423774 -0.000000012913 -424.745555431098 -0.000000007324 -424.745555434130 -0.000000003032 -424.745555435036 -0.000000000906 -424.745555435203 -0.000000000167 -424.745555435232 -0.000000000030 -424.745555435241 -0.000000000008 -424.745555435 20 0.9371 4.199560580653e+02 -1.994311081230e+03 6.449495671768e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9371 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.607224196054 -424.667939404513 -0.060715208459 -424.740234909759 -0.072295505246 -424.751892238060 -0.011657328301 -424.753241722148 -0.001349484088 -424.753970810546 -0.000729088398 -424.754084887079 -0.000114076533 -424.754118812465 -0.000033925386 -424.754125070269 -0.000006257804 -424.754126508799 -0.000001438530 -424.754090809776 0.000035699024 -424.754091125433 -0.000000315658 -424.754091154975 -0.000000029542 -424.754091167290 -0.000000012315 -424.754091175180 -0.000000007890 -424.754091178425 -0.000000003245 -424.754091179402 -0.000000000977 -424.754091179566 -0.000000000164 -424.754091179593 -0.000000000026 -424.754091179600 -0.000000000007 -424.754091180 20 0.9764 4.199166711151e+02 -1.994261659290e+03 6.449431421346e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9764 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.613932005937 -424.674942198914 -0.061010192977 -424.748352772417 -0.073410573504 -424.760460213285 -0.012107440868 -424.761943926806 -0.001483713521 -424.762764906566 -0.000820979760 -424.762885644810 -0.000120738245 -424.762921979603 -0.000036334793 -424.762929135705 -0.000007156101 -424.762930758641 -0.000001622937 -424.762891304843 0.000039453798 -424.762891625675 -0.000000320832 -424.762891658593 -0.000000032917 -424.762891672339 -0.000000013747 -424.762891682339 -0.000000010000 -424.762891686244 -0.000000003904 -424.762891687250 -0.000000001007 -424.762891687408 -0.000000000157 -424.762891687431 -0.000000000023 -424.762891687434 -0.000000000004 -424.762891687 20 0.9995 4.198823941322e+02 -1.994392721635e+03 6.450233629818e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 0.9995 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.616257502452 -424.678397285916 -0.062139783464 -424.755321119120 -0.076923833204 -424.768476990416 -0.013155871296 -424.770268929031 -0.001791938615 -424.771255923191 -0.000986994160 -424.771385607038 -0.000129683847 -424.771426243983 -0.000040636944 -424.771435613539 -0.000009369556 -424.771437615287 -0.000002001748 -424.771397055343 0.000040559944 -424.771397381261 -0.000000325919 -424.771397420877 -0.000000039616 -424.771397437460 -0.000000016583 -424.771397451283 -0.000000013823 -424.771397456027 -0.000000004744 -424.771397457004 -0.000000000976 -424.771397457146 -0.000000000142 -424.771397457172 -0.000000000026 -424.771397457177 -0.000000000005 -424.771397457 20 1.0136 4.198557366733e+02 -1.994737250667e+03 6.452059615115e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0136 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.614676437284 -424.678198662548 -0.063522225263 -424.760519978525 -0.082321315978 -424.775494054303 -0.014974075778 -424.777825376008 -0.002331321705 -424.779046120334 -0.001220744325 -424.779185664059 -0.000139543726 -424.779232362496 -0.000046698436 -424.779245644749 -0.000013282253 -424.779248235674 -0.000002590925 -424.779209307756 0.000038927918 -424.779209668956 -0.000000361200 -424.779209719454 -0.000000050499 -424.779209740583 -0.000000021129 -424.779209759905 -0.000000019321 -424.779209765730 -0.000000005826 -424.779209766753 -0.000000001023 -424.779209766896 -0.000000000143 -424.779209766925 -0.000000000029 -424.779209766927 -0.000000000001 -424.779209767 20 1.0225 4.198390948516e+02 -1.995327624532e+03 6.455061441915e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0225 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.611425563951 -424.675620177377 -0.064194613426 -424.763436202648 -0.087816025271 -424.781154378502 -0.017718175854 -424.784343878411 -0.003189499908 -424.785862005564 -0.001518127154 -424.786011759677 -0.000149754112 -424.786065170379 -0.000053410702 -424.786084240513 -0.000019070134 -424.786087703343 -0.000003462830 -424.786054012954 0.000033690389 -424.786054407143 -0.000000394189 -424.786054471422 -0.000000064279 -424.786054498993 -0.000000027571 -424.786054526249 -0.000000027256 -424.786054533298 -0.000000007049 -424.786054534281 -0.000000000984 -424.786054534413 -0.000000000132 -424.786054534444 -0.000000000030 -424.786054534449 -0.000000000005 -424.786054534 20 1.0283 4.198349859901e+02 -1.996202248422e+03 6.459419283488e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0283 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.608642973708 -424.672363235272 -0.063720261564 -424.764370817867 -0.092007582595 -424.785275451623 -0.020904633756 -424.789663212197 -0.004387760574 -424.791543722674 -0.001880510478 -424.791700802891 -0.000157080217 -424.791760612557 -0.000059809666 -424.791786837691 -0.000026225134 -424.791791538138 -0.000004700447 -424.791766745107 0.000024793031 -424.791767166462 -0.000000421355 -424.791767247616 -0.000000081154 -424.791767283608 -0.000000035993 -424.791767321028 -0.000000037420 -424.791767329070 -0.000000008041 -424.791767329996 -0.000000000927 -424.791767330128 -0.000000000132 -424.791767330154 -0.000000000026 -424.791767330156 -0.000000000002 -424.791767330 20 1.0319 4.198459845269e+02 -1.997405872726e+03 6.465344682003e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0319 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.607196568829 -424.669686295384 -0.062489726555 -424.763395194146 -0.093708898762 -424.787894134144 -0.024498939998 -424.793735980009 -0.005841845865 -424.796055716537 -0.002319736528 -424.796215488342 -0.000159771805 -424.796281334778 -0.000065846436 -424.796314673972 -0.000033339193 -424.796320827973 -0.000006154001 -424.796322205856 -0.000001377884 -424.796306851660 0.000015354197 -424.796307166682 -0.000000315022 -424.796307196634 -0.000000029952 -424.796307208787 -0.000000012152 -424.796307218091 -0.000000009305 -424.796307222393 -0.000000004301 -424.796307223078 -0.000000000685 -424.796307223165 -0.000000000087 -424.796307223169 -0.000000000004 -424.796307223174 -0.000000000005 -424.796307223 21 1.0339 4.198738966552e+02 -1.998972720254e+03 6.473001298668e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0339 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.607077617776 -424.668318672968 -0.061241055192 -424.762202142678 -0.093883469710 -424.789539617158 -0.027337474480 -424.796710723444 -0.007171106286 -424.799528256443 -0.002817532999 -424.799681990807 -0.000153734364 -424.799751133936 -0.000069143129 -424.799789359996 -0.000038226060 -424.799796602334 -0.000007242338 -424.799798103365 -0.000001501031 -424.799793762248 0.000004341116 -424.799794085124 -0.000000322876 -424.799794117929 -0.000000032805 -424.799794131434 -0.000000013505 -424.799794142012 -0.000000010578 -424.799794146873 -0.000000004861 -424.799794147586 -0.000000000713 -424.799794147683 -0.000000000097 -424.799794147696 -0.000000000012 -424.799794147707 -0.000000000011 -424.799794148 21 1.0348 4.199172180286e+02 -2.000866148715e+03 6.482216130462e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0348 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.607968508811 -424.668428197854 -0.060459689043 -424.761834120237 -0.093405922383 -424.790967130662 -0.029133010425 -424.798997836614 -0.008030705952 -424.802227686381 -0.003229849766 -424.802370192774 -0.000142506393 -424.802438304502 -0.000068111729 -424.802477649515 -0.000039345013 -424.802485229963 -0.000007580447 -424.802486706011 -0.000001476048 -424.802492812988 -0.000006106977 -424.802493146381 -0.000000333393 -424.802493180829 -0.000000034448 -424.802493195003 -0.000000014173 -424.802493206192 -0.000000011189 -424.802493211202 -0.000000005010 -424.802493211950 -0.000000000749 -424.802493212068 -0.000000000118 -424.802493212078 -0.000000000010 -424.802493212080 -0.000000000001 -424.802493212 21 1.0349 4.199679823495e+02 -2.002894797839e+03 6.492074114835e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0349 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.609438342247 -424.669563735407 -0.060125393160 -424.762651968620 -0.093088233213 -424.792554032239 -0.029902063619 -424.800982329419 -0.008428297180 -424.804421511322 -0.003439181903 -424.804552107707 -0.000130596385 -424.804616739067 -0.000064631360 -424.804653938181 -0.000037199114 -424.804661230074 -0.000007291893 -424.804662580658 -0.000001350584 -424.804678037417 -0.000015456759 -424.804678374021 -0.000000336603 -424.804678408761 -0.000000034741 -424.804678422548 -0.000000013787 -424.804678433727 -0.000000011178 -424.804678438540 -0.000000004813 -424.804678439330 -0.000000000791 -424.804678439456 -0.000000000126 -424.804678439467 -0.000000000011 -424.804678439473 -0.000000000005 -424.804678439 21 1.0348 4.200156595298e+02 -2.004791178256e+03 6.501292749338e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0348 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.611068146788 -424.671081275322 -0.060013128534 -424.764016002132 -0.092934726811 -424.794173653234 -0.030157651102 -424.802757473713 -0.008583820479 -424.806277844237 -0.003520370524 -424.806398506569 -0.000120662332 -424.806459298405 -0.000060791836 -424.806493286435 -0.000033988030 -424.806500076173 -0.000006789738 -424.806523347987 -0.000023271814 -424.806523813074 -0.000000465087 -424.806523918272 -0.000000105198 -424.806523964619 -0.000000046347 -424.806524014663 -0.000000050044 -424.806524023003 -0.000000008340 -424.806524023818 -0.000000000814 -424.806524023923 -0.000000000106 -424.806524023946 -0.000000000023 -424.806524023949 -0.000000000003 -424.806524024 20 1.0347 4.200544998655e+02 -2.006408268480e+03 6.509167780747e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0347 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.612649068541 -424.672597341897 -0.059948273356 -424.765379146131 -0.092781804234 -424.795641647749 -0.030262501618 -424.804303736149 -0.008662088400 -424.807879858165 -0.003576122016 -424.807992489888 -0.000112631724 -424.808049895928 -0.000057406040 -424.808080744626 -0.000030848697 -424.808087025840 -0.000006281214 -424.808112880132 -0.000025854292 -424.808113334453 -0.000000454321 -424.808113434221 -0.000000099767 -424.808113478377 -0.000000044156 -424.808113525110 -0.000000046733 -424.808113533093 -0.000000007983 -424.808113533943 -0.000000000850 -424.808113534028 -0.000000000084 -424.808113534041 -0.000000000013 -424.808113534046 -0.000000000005 -424.808113534 20 1.0347 4.200857136842e+02 -2.007758932008e+03 6.515757701890e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0347 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.613921312796 -424.673817519668 -0.059896206873 -424.766432952616 -0.092615432948 -424.796838559125 -0.030405606509 -424.805590462920 -0.008751903796 -424.809261180996 -0.003670718076 -424.809368021939 -0.000106840943 -424.809422947216 -0.000054925277 -424.809451530264 -0.000028583048 -424.809457432701 -0.000005902437 -424.809482357686 -0.000024924984 -424.809482798309 -0.000000440623 -424.809482891891 -0.000000093581 -424.809482934482 -0.000000042592 -424.809482978320 -0.000000043838 -424.809482985927 -0.000000007607 -424.809482986725 -0.000000000798 -424.809482986812 -0.000000000087 -424.809482986823 -0.000000000010 -424.809482986827 -0.000000000004 -424.809482987 20 1.0348 4.201101419474e+02 -2.008894028350e+03 6.521305555838e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0348 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.615402949559 -424.675003130888 -0.059600181329 -424.766983503771 -0.091980372884 -424.797659028938 -0.030675525167 -424.806544242020 -0.008885213082 -424.810400521018 -0.003856278998 -424.810501237378 -0.000100716359 -424.810554128183 -0.000052890806 -424.810579733951 -0.000025605767 -424.810585256007 -0.000005522057 -424.810609054157 -0.000023798150 -424.810609470341 -0.000000416184 -424.810609556364 -0.000000086023 -424.810609596738 -0.000000040373 -424.810609636654 -0.000000039917 -424.810609643835 -0.000000007181 -424.810609644644 -0.000000000809 -424.810609644719 -0.000000000075 -424.810609644735 -0.000000000015 -424.810609644739 -0.000000000004 -424.810609645 20 1.0348 4.201304949591e+02 -2.009821330631e+03 6.525856851459e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0348 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.614782023080 -424.674732506969 -0.059950483888 -424.767367252865 -0.092634745896 -424.798125780722 -0.030758527858 -424.807109302457 -0.008983521735 -424.811044109142 -0.003934806685 -424.811145128341 -0.000101019198 -424.811196809434 -0.000051681093 -424.811223783439 -0.000026974005 -424.811229322578 -0.000005539139 -424.811247888671 -0.000018566093 -424.811248305844 -0.000000417173 -424.811248394993 -0.000000089148 -424.811248437071 -0.000000042078 -424.811248478522 -0.000000041451 -424.811248486040 -0.000000007519 -424.811248486885 -0.000000000845 -424.811248486961 -0.000000000075 -424.811248486974 -0.000000000014 -424.811248486976 -0.000000000002 -424.811248487 20 1.0356 4.201460744251e+02 -2.010564160038e+03 6.529464170554e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0356 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.617545856923 -424.676473801276 -0.058927944353 -424.766908912752 -0.090435111476 -424.798135613874 -0.031226701122 -424.807258146878 -0.009122533004 -424.811603792260 -0.004345645381 -424.811697679754 -0.000093887494 -424.811748418395 -0.000050738641 -424.811769517056 -0.000021098661 -424.811774447605 -0.000004930549 -424.811790962127 -0.000016514522 -424.811791355094 -0.000000392967 -424.811791431508 -0.000000076414 -424.811791467474 -0.000000035966 -424.811791501209 -0.000000033735 -424.811791507814 -0.000000006605 -424.811791508672 -0.000000000859 -424.811791508758 -0.000000000086 -424.811791508761 -0.000000000003 -424.811791508766 -0.000000000005 -424.811791509 20 1.0350 4.201487124176e+02 -2.010942036745e+03 6.531411101753e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0350 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.616878295848 -424.676056953794 -0.059178657946 -424.767191661865 -0.091134708071 -424.798729065696 -0.031537403832 -424.808035842571 -0.009306776875 -424.812512707249 -0.004476864678 -424.812608567483 -0.000095860234 -424.812658044919 -0.000049477436 -424.812681075056 -0.000023030137 -424.812686149418 -0.000005074363 -424.812697886939 -0.000011737520 -424.812698289737 -0.000000402799 -424.812698369382 -0.000000079645 -424.812698406269 -0.000000036886 -424.812698441691 -0.000000035422 -424.812698448322 -0.000000006631 -424.812698449241 -0.000000000919 -424.812698449334 -0.000000000093 -424.812698449341 -0.000000000007 -424.812698449345 -0.000000000004 -424.812698449 20 1.0361 4.201641682944e+02 -2.011235456636e+03 6.532811729734e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0361 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.618039454012 -424.676369453601 -0.058329999590 -424.765538107237 -0.089168653636 -424.798065754399 -0.032527647163 -424.807719579333 -0.009653824933 -424.813057706541 -0.005338127208 -424.813158831000 -0.000101124460 -424.813207810806 -0.000048979806 -424.813231588670 -0.000023777863 -424.813236645459 -0.000005056789 -424.813237872962 -0.000001227503 -424.813238291603 -0.000000418641 -424.813238374613 -0.000000083010 -424.813238410611 -0.000000035998 -424.813238446213 -0.000000035602 -424.813238452627 -0.000000006414 -424.813238453765 -0.000000001138 -424.813238453893 -0.000000000128 -424.813238453919 -0.000000000026 -424.813238453924 -0.000000000005 -424.813238454 20 1.0362 4.201576392745e+02 -2.011441603699e+03 6.533890334297e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0362 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.617636691913 -424.676556933197 -0.058920241284 -424.766827372438 -0.090270439241 -424.798781789037 -0.031954416599 -424.808209463505 -0.009427674467 -424.813241542307 -0.005032078803 -424.813336133896 -0.000094591589 -424.813379795309 -0.000043661413 -424.813400780437 -0.000020985128 -424.813405033072 -0.000004252634 -424.813396290554 0.000008742517 -424.813396701832 -0.000000411278 -424.813396776416 -0.000000074584 -424.813396808129 -0.000000031713 -424.813396838002 -0.000000029873 -424.813396844353 -0.000000006350 -424.813396845591 -0.000000001238 -424.813396845735 -0.000000000145 -424.813396845767 -0.000000000031 -424.813396845773 -0.000000000006 -424.813396846 20 1.0363 4.201835951295e+02 -2.011818775654e+03 6.535681680288e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0363 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.618704713963 -424.676073918704 -0.057369204741 -424.763016341825 -0.086942423120 -424.796729683498 -0.033713341673 -424.806888223546 -0.010158540048 -424.813712709878 -0.006824486332 -424.813832642306 -0.000119932428 -424.813873065062 -0.000040422756 -424.813903878029 -0.000030812968 -424.813909137905 -0.000005259876 -424.813891843780 0.000017294126 -424.813892310410 -0.000000466630 -424.813892405802 -0.000000095392 -424.813892445896 -0.000000040094 -424.813892484591 -0.000000038695 -424.813892492613 -0.000000008022 -424.813892494281 -0.000000001668 -424.813892494500 -0.000000000219 -424.813892494537 -0.000000000037 -424.813892494544 -0.000000000008 -424.813892495 20 1.0375 4.201730385802e+02 -2.011955495756e+03 6.536416099747e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0375 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -424.619049908534 -424.676176857266 -0.057126948732 -424.762530290169 -0.086353432903 -424.796603849837 -0.034073559667 -424.806967823418 -0.010363973582 -424.814233588179 -0.007265764761 -424.814355424660 -0.000121836481 -424.814391345443 -0.000035920783 -424.814421494461 -0.000030149018 -424.814426248332 -0.000004753871 -424.814414083620 0.000012164712 -424.814414547157 -0.000000463537 -424.814414637817 -0.000000090660 -424.814414676469 -0.000000038652 -424.814414711702 -0.000000035233 -424.814414719532 -0.000000007831 -424.814414721214 -0.000000001682 -424.814414721452 -0.000000000238 -424.814414721496 -0.000000000043 -424.814414721499 -0.000000000003 -424.814414721 20 1.0368 4.201775893645e+02 -2.011817044297e+03 6.535756337750e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221132348 LenY= 3221087807 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.0368 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.000 0.000 0.000 0.000 0.000 0.000 105.828 -0.278 111.742 1.337 1.858 83.485 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 C C C C H H H H H H C C C H C H C H H H H O 13 13 13 13 1 1 1 1 1 1 13 13 13 1 13 1 13 1 1 1 1 17 -0.04345 0.03741 0.02644 -0.22416 -0.00918 -0.02251 -0.02228 -0.00893 -0.00109 0.01305 -0.07828 0.09541 0.12185 -0.00818 -0.02719 -0.00952 0.00418 0.01370 0.00445 0.00032 0.00185 0.05311 -24.42088 21.02959 14.86405 -125.99927 -20.51215 -50.29868 -49.80126 -19.94843 -2.44136 29.16280 -44.00351 53.62987 68.49340 -18.27564 -15.28284 -21.27776 2.35144 30.61346 9.94151 0.70674 4.13497 -16.09742 -8.71398 7.50388 5.30386 -44.95967 -7.31924 -17.94782 -17.77033 -7.11809 -0.87114 10.40601 -15.70154 19.13647 24.44015 -6.52120 -5.45330 -7.59243 0.83905 10.92364 3.54738 0.25218 1.47546 -5.74396 -8.14593 7.01471 4.95811 -42.02883 -6.84212 -16.77784 -16.61191 -6.65408 -0.81435 9.72766 -14.67799 17.88900 22.84694 -6.09610 -5.09781 -7.09750 0.78436 10.21155 3.31613 0.23574 1.37928 -5.36952 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -0.014634 0.015188 0.007753 0.527699 0.007168 0.003297 -0.001034 0.006955 0.001671 -0.069905 0.070556 -0.288890 -0.362817 -0.022398 0.001544 -0.034714 -0.003481 0.005265 0.008583 0.006477 -0.001243 -0.231800 0.011858 -0.008841 -0.000075 -0.042383 -0.000489 -0.008092 0.004996 -0.011524 0.001572 0.044777 0.119472 -0.285429 -0.305408 0.023461 0.002128 0.032391 0.016432 -0.004493 -0.003535 -0.002494 -0.000800 -0.249582 0.002776 -0.006347 -0.007679 -0.485316 -0.006679 0.004795 -0.003962 0.004569 -0.003243 0.025127 -0.190028 0.574318 0.668225 -0.001062 -0.003672 0.002323 -0.012951 -0.000771 -0.005048 -0.003982 0.002043 0.481382 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 0.012168 -0.001760 0.013296 0.093488 -0.003571 -0.016964 0.006786 0.007032 0.006042 -0.012201 -0.008264 0.003276 -0.000086 -0.037413 0.003146 0.037071 -0.000176 0.001410 -0.005130 -0.000896 -0.000790 -0.010603 0.018165 0.016205 0.007339 0.123064 0.006630 0.002794 -0.015411 -0.002433 0.011641 -0.011813 0.019600 -0.135179 0.041458 -0.004959 -0.002783 0.009951 0.004737 -0.005969 0.001286 0.001041 0.005883 -0.174853 -0.003340 0.000775 0.002337 -0.758792 0.009484 0.003026 0.004823 0.006214 -0.005447 -0.035164 0.044592 -0.077372 -0.215926 -0.003017 -0.002461 0.008349 0.003235 0.001292 0.000023 0.000562 0.000172 -0.004769 0.8243 -0.2814 -0.4913 0.2368 -0.6169 0.7506 0.5143 0.735 0.4418 -0.0296 0.0113 0.0184 -3.974 1.51 2.464 -1.418 0.539 0.879 -1.326 0.504 0.822 1 C 13 -0.4663 -0.2266 0.8551 -0.0757 0.9733 0.2166 0.8814 -0.0362 0.471 -0.0154 -0.0085 0.0239 -2.065 -1.145 3.21 -0.737 -0.408 1.145 -0.689 -0.382 1.071 2 C 13 -0.569 0.4942 0.6573 0.2405 -0.6644 0.7076 0.7864 0.5607 0.2591 -0.0123 -0.0074 0.0197 -1.647 -0.99 2.637 -0.588 -0.353 0.941 -0.549 -0.33 0.88 3 C 13 -0.0963 0.5972 0.7963 -0.0593 0.7952 -0.6035 0.9936 0.1054 0.0412 -1.0693 0.5265 0.5427 -143.484 70.657 72.827 -51.199 25.212 25.986 -47.861 23.569 24.292 4 C 13 -0.3075 -0.5476 0.7782 -0.2502 0.8356 0.4891 0.9181 0.0444 0.3939 -0.016 0.0061 0.0098 -8.522 3.272 5.25 -3.041 1.167 1.874 -2.843 1.091 1.751 5 H 1 0.5784 0.8005 -0.1569 0.0517 0.156 0.9864 0.8141 -0.5786 0.0488 -0.0209 0.0054 0.0155 -11.173 2.892 8.281 -3.987 1.032 2.955 -3.727 0.965 2.762 6 H 1 0.6528 -0.3041 0.6938 -0.0045 0.9143 0.4049 0.7575 0.2674 -0.5955 -0.0206 0.0071 0.0135 -10.978 3.788 7.191 -3.917 1.351 2.566 -3.662 1.263 2.399 7 H 1 -0.3077 0.9004 -0.3077 0.0107 0.3266 0.9451 0.9514 0.2875 -0.1101 -0.0161 0.0067 0.0094 -8.564 3.569 4.995 -3.056 1.273 1.782 -2.857 1.19 1.666 8 H 1 -0.5888 0.411 0.696 0.1137 0.8946 -0.4321 0.8003 0.1753 0.5735 -0.0163 0.005 0.0113 -8.701 2.652 6.049 -3.105 0.946 2.158 -2.902 0.885 2.018 9 H 1 0.9739 0.1505 0.1697 -0.226 0.5821 0.781 -0.0187 0.799 -0.601 -0.0738 0.0023 0.0715 -39.402 1.247 38.155 -14.06 0.445 13.615 -13.143 0.416 12.727 10 H 1 -0.0764 -0.1407 0.9871 0.9921 0.088 0.0893 -0.0995 0.9861 0.1328 -0.1979 0.0716 0.1263 -26.556 9.606 16.95 -9.476 3.428 6.048 -8.858 3.204 5.654 11 C 13 0.9117 0.3733 0.1715 -0.3824 0.9237 0.0229 -0.1498 -0.0865 0.9849 -0.313 -0.2887 0.6017 -41.997 -38.741 80.739 -14.986 -13.824 28.81 -14.009 -12.923 26.932 12 C 13 0.8975 -0.4233 -0.124 0.4395 0.8821 0.1697 0.0376 -0.2068 0.9777 -0.3685 -0.347 0.7155 -49.45 -46.562 96.012 -17.645 -16.614 34.259 -16.495 -15.531 32.026 13 C 13 0.8645 0.4845 0.1335 -0.1187 -0.0612 0.991 -0.4883 0.8727 -0.0046 -0.0441 -3.0E-4 0.0444 -23.546 -0.15 23.696 -8.402 -0.054 8.455 -7.854 -0.05 7.904 14 H 1 0.3044 0.1863 0.9341 -0.7007 0.7081 0.0872 0.6452 0.6811 -0.3461 -0.0051 -0.0013 0.0064 -0.68 -0.173 0.853 -0.243 -0.062 0.304 -0.227 -0.058 0.285 15 C 13 0.9138 -0.3918 -0.1076 0.0043 -0.2554 0.9668 0.4063 0.8839 0.2317 -0.0518 2.0E-4 0.0516 -27.627 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