Gaussian 16 3-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 24 24 (5D, 7F) def2SVP 120.107 0 1 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;18;5;8;9;10;11;12;16;17;19;20;21;22;23;24/rA:24nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.4658,-.2508,-.0668;1.2807,-1.3118,-.0682;.9277,1.0351,-.1444;2.7728,-1.0339,-.1837;.9227,-2.3486,-.0753;2.1843,1.4485,-.0067;3.1865,.3477,.3512;3.3512,-1.8163,.3314;3.0442,-1.112,-1.2554;2.5194,2.4892,-.0574;3.2689,.3104,1.4552;4.1904,.6036,-.0213;-1.4481,-.5505,.0582;-3.3341,-.8496,.1515;-1.9869,.8426,-.3125;-1.2901,-1.3369,-.6827;-1.2993,-.7927,1.1133;-3.4395,.6554,.141;-3.6114,-1.4117,1.0498;-3.6227,-1.3625,-.7732;-1.8992,.9906,-1.3996;-1.4196,1.6527,.1745;-4.2065,1.0771,-.5255;-3.6042,1.0613,1.15; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9727641.1.houk_pod_gold.q/Gau-32993.inp" -scrdir="/work/9727641.1.houk_pod_gold.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 C-TS-cyclohexatriene-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 23 24 12 12 12 12 1 12 12 1 1 1 1 1 12 12 12 1 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 0 0 1 1 1 1 1 0 0 0 1 1 0 1 1 1 1 1 1 -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 -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 24 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. -10.29648 -10.29608 -10.29607 -10.29564 -10.27942 -0.93483 -0.92191 -0.83074 -0.81461 -0.77116 -0.74442 -0.68203 -0.66934 -0.64160 -0.57884 -0.57013 -0.54755 -0.53756 -0.51271 -0.50550 -0.50113 -0.47651 -0.46716 -0.44730 -0.44440 -0.42391 -0.41737 -0.40848 -0.38611 -0.36797 -0.27781 -0.24917 0.00681 0.04954 0.13079 0.14990 0.15302 0.16233 0.18301 0.19159 0.19366 0.20027 0.21050 0.21947 0.22332 0.22791 0.23896 0.24420 0.25675 0.26937 0.28837 0.30171 0.31582 0.32592 0.36519 0.38843 0.43188 0.44622 0.46729 0.47351 0.49838 0.51068 0.51196 0.52691 0.55609 0.56693 0.56937 0.59056 0.60818 0.62238 0.63590 0.64267 0.65491 0.66799 0.67990 0.69247 0.69416 0.70519 0.72145 0.72656 0.72987 0.74027 0.75209 0.75412 0.75676 0.75896 0.76702 0.77406 0.77454 0.78220 0.78673 0.79000 0.80408 0.81023 0.81732 0.82250 0.83490 0.85158 0.85690 0.92035 0.92604 0.92794 0.95652 0.98599 1.01292 1.06025 1.09021 1.10684 1.14244 1.17062 1.21277 1.27276 1.31911 1.33211 1.34065 1.36881 1.39028 1.41735 1.43797 1.44803 1.47220 1.52139 1.58081 1.59856 1.61584 1.66397 1.69700 1.71215 1.74707 1.76212 1.77275 1.79000 1.81790 1.82240 1.83123 1.85122 1.85455 1.85766 1.86318 1.87783 1.88759 1.90163 1.90288 1.92617 1.92970 1.93443 1.95338 1.95671 1.97607 1.99136 1.99584 2.01506 2.02429 2.03462 2.05178 2.09019 2.10025 2.12841 2.13831 2.15335 2.18483 2.20654 2.22174 2.23943 2.26730 2.29954 2.32538 2.34649 2.37974 2.39536 2.40150 2.42560 2.44087 2.45828 2.46563 2.49281 2.51360 2.52998 2.53642 2.54587 2.61251 2.62449 2.66863 2.68697 2.75933 2.77093 2.79339 2.79853 2.88417 2.89041 2.91460 2.92827 2.93380 2.95782 2.97497 2.98151 3.03456 3.07427 3.09513 3.10433 3.12279 3.14176 3.18956 3.22607 3.43388 -10.32091 -10.30789 -10.29946 -10.29859 -10.29717 -10.29697 -10.29660 -10.29537 -10.29394 -10.28998 -0.93405 -0.91912 -0.82764 -0.82223 -0.76860 -0.73613 -0.68486 -0.67114 -0.63808 -0.57572 -0.56690 -0.55031 -0.53759 -0.51462 -0.50835 -0.49821 -0.47311 -0.46049 -0.45218 -0.44539 -0.42622 -0.41459 -0.40696 -0.38920 -0.34989 -0.29101 -0.27757 0.00782 0.04758 0.13173 0.14985 0.15416 0.16487 0.18349 0.19133 0.19365 0.20160 0.21341 0.21848 0.22766 0.22905 0.24090 0.24467 0.25607 0.27017 0.28904 0.30121 0.31660 0.32600 0.36259 0.38938 0.43095 0.44570 0.46771 0.47240 0.49764 0.50877 0.51281 0.52702 0.55867 0.56720 0.57987 0.58828 0.60703 0.62159 0.63588 0.63978 0.65827 0.66251 0.67978 0.69041 0.69658 0.70813 0.72264 0.72622 0.73084 0.74344 0.75102 0.75444 0.75735 0.75940 0.76902 0.77216 0.77325 0.78332 0.78766 0.79206 0.80491 0.80793 0.81836 0.82444 0.83172 0.84961 0.85717 0.91886 0.92543 0.92794 0.95728 0.98451 1.01510 1.06161 1.08885 1.10596 1.14150 1.17181 1.21216 1.27863 1.32463 1.33151 1.34252 1.36931 1.38869 1.41913 1.43854 1.44982 1.47224 1.51360 1.57693 1.60001 1.61736 1.66396 1.70096 1.71135 1.74752 1.76234 1.77130 1.79018 1.81854 1.82108 1.83061 1.85126 1.85534 1.85668 1.86278 1.87710 1.88664 1.89916 1.90619 1.92472 1.92949 1.93531 1.95106 1.95537 1.97595 1.99079 1.99634 2.01479 2.02083 2.03719 2.05186 2.09029 2.09936 2.13138 2.14660 2.15268 2.18846 2.20157 2.22071 2.23461 2.27233 2.29934 2.32421 2.34585 2.37967 2.39293 2.39970 2.42384 2.44275 2.46415 2.46519 2.49657 2.51107 2.53322 2.53718 2.54526 2.61494 2.62312 2.66994 2.68720 2.75720 2.77115 2.79067 2.80315 2.88456 2.89294 2.91825 2.92837 2.93226 2.95568 2.97613 2.98253 3.03998 3.07400 3.09564 3.10408 3.12397 3.14349 3.17793 3.22894 3.42859 -0.8218 -1.0670 0.2160 1.3640 -56.6304 -61.6684 -62.5665 0.0483 0.4818 0.3985 3.6581 -1.3800 -2.2781 0.0483 0.4818 0.3985 6.9433 -4.3735 1.6050 1.6232 0.7139 -0.6070 -6.6857 -2.2586 0.2063 0.2193 -2255.7138 -443.8466 -120.9455 1.9185 6.8296 4.3487 1.0369 0.1409 0.6453 -443.6420 -391.4520 -98.8418 -1.7273 1.0820 -1.5571 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;18;5;8;9;10;11;12;16;17;19;20;21;22;23;24/rA:24nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3853,-.2558,-.0634;1.2747,-1.2722,-.0929;.9597,1.0748,-.1641;2.7571,-1.0241,-.2179;.9167,-2.3068,-.0474;2.2246,1.4281,-.0058;3.1889,.3174,.3883;3.3211,-1.8449,.2505;3.0271,-1.0454,-1.2925;2.5826,2.4568,-.1122;3.211,.2437,1.4924;4.2135,.5649,.0726;-1.0853,-.4435,.1486;-3.9198,-.8692,.111;-1.9766,.6983,-.3408;-1.4084,-1.3935,-.3122;-1.262,-.5704,1.2361;-3.4263,.5358,.1708;-3.9094,-1.5137,.993;-4.1536,-1.3368,-.8494;-1.9622,.7296,-1.4439;-1.5755,1.6655,.0026;-4.0834,1.2023,-.4157;-3.4697,.8913,1.2139; 0.000000 1.350998 0.000000 1.452788 2.369198 0.000000 2.497988 1.508207 2.763960 0.000000 2.118823 1.095727 3.383938 2.249793 0.000000 2.494374 2.863838 1.322850 2.518317 3.957507 0.000000 2.897042 2.534234 2.418334 1.534122 3.498438 1.522777 0.000000 3.353059 2.152550 3.777997 1.100548 2.466428 3.461294 2.170701 0.000000 3.018786 2.135682 3.169057 1.108152 2.755892 2.901315 2.169885 1.762554 0.000000 3.491252 3.951803 2.132253 3.486927 5.046948 1.094428 2.279332 4.379720 3.722401 0.000000 3.264215 2.925837 2.916046 2.176884 3.760369 2.149519 1.106816 2.432473 3.074339 2.804911 0.000000 3.917541 3.469665 3.302021 2.174926 4.373769 2.169518 1.100325 2.575890 2.421585 2.504654 1.767508 0.000000 1.497571 2.512935 2.566092 3.903287 2.741962 3.805527 4.347988 4.625004 4.398890 4.683284 4.553739 5.394392 0.000000 4.352045 5.214147 5.259638 6.686829 5.048145 6.560844 7.212370 7.307690 7.089392 7.307049 7.348171 8.258820 2.866544 0.000000 2.562402 3.810006 2.965588 5.038905 4.181932 4.277275 5.230614 5.906258 5.383604 4.891921 5.520791 6.205319 1.528987 2.537147 0.000000 2.138596 2.694841 3.423794 4.182962 2.512064 4.610213 4.955101 4.784227 4.555825 5.549153 5.222684 5.965652 1.104177 2.600200 2.167843 0.000000 2.121648 2.948544 3.098906 4.298113 3.067467 4.206316 4.617116 4.858072 5.001560 5.075758 4.553776 5.711742 1.109084 2.901521 2.146405 1.759549 0.000000 3.899923 5.043624 4.431597 6.388982 5.195157 5.723618 6.622344 7.155511 6.803451 6.314809 6.773893 7.640432 2.537668 1.490326 1.545856 2.833244 2.653761 0.000000 4.598086 5.302129 5.634419 6.793270 5.000266 6.875862 7.355546 7.276060 7.318248 7.689739 7.351079 8.434961 3.135900 1.092431 3.226080 2.823595 2.820873 2.260460 0.000000 4.731575 5.481208 5.694830 6.946586 5.224210 7.002701 7.627617 7.572289 7.200225 7.766035 7.887972 8.629865 3.347913 1.093444 3.023195 2.797845 3.646604 2.253096 1.866849 0.000000 2.896041 4.038572 3.208453 5.181712 4.411088 4.481626 5.482710 6.116526 5.297694 5.040979 5.968237 6.361217 2.163552 2.967486 1.103646 2.468775 3.059832 2.188290 3.842163 3.070144 0.000000 2.745984 4.094318 2.608413 5.104378 4.689670 3.807555 4.966477 6.030046 5.496367 4.234304 5.210756 5.893108 2.170129 3.454237 1.101893 3.079683 2.572751 2.174792 4.066297 4.047969 1.765759 0.000000 4.713734 5.910792 5.050948 7.196474 6.119708 6.325350 7.369932 8.034695 7.508644 6.789803 7.600558 8.335642 3.466383 2.143615 2.167515 3.728880 3.719013 1.104554 3.064487 2.576820 2.404277 2.584371 0.000000 4.219989 5.375725 4.642381 6.670279 5.573113 5.848167 6.734093 7.384454 7.227778 6.390592 6.717816 7.774345 2.932941 2.125630 2.164178 3.434855 2.647824 1.102854 2.454817 3.112764 3.059893 2.377913 1.768866 0.000000 3.6845784 0.6047505 0.5373140 Grimme-D2 -0.0144756395 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= 220 220 220 220 220 MxSgAt= 24 MxSgA2= 24. 0 forward 120.107 0 1 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;18;5;8;9;10;11;12;16;17;19;20;21;22;23;24/rA:24nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.4658,-.2508,-.0668;1.2807,-1.3118,-.0682;.9277,1.0351,-.1444;2.7728,-1.0339,-.1837;.9227,-2.3486,-.0753;2.1843,1.4485,-.0067;3.1865,.3477,.3512;3.3512,-1.8163,.3314;3.0442,-1.112,-1.2554;2.5194,2.4892,-.0574;3.2689,.3104,1.4552;4.1904,.6036,-.0213;-1.4481,-.5505,.0582;-3.3341,-.8496,.1515;-1.9869,.8426,-.3125;-1.2901,-1.3369,-.6827;-1.2993,-.7927,1.1133;-3.4395,.6554,.141;-3.6114,-1.4117,1.0498;-3.6227,-1.3625,-.7732;-1.8992,.9906,-1.3996;-1.4196,1.6527,.1745;-4.2065,1.0771,-.5255;-3.6042,1.0613,1.15; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;18;5;8;9;10;11;12;16;17;19;20;21;22;23;24/rA:24nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.4658,-.2508,-.0668;1.2807,-1.3118,-.0682;.9277,1.0351,-.1444;2.7728,-1.0339,-.1837;.9227,-2.3486,-.0753;2.1843,1.4485,-.0067;3.1865,.3477,.3512;3.3512,-1.8164,.3314;3.0442,-1.112,-1.2554;2.5194,2.4892,-.0574;3.2689,.3104,1.4552;4.1904,.6036,-.0213;-1.4481,-.5505,.0582;-3.3341,-.8496,.1515;-1.9868,.8426,-.3125;-1.2901,-1.3369,-.6827;-1.2993,-.7927,1.1133;-3.4395,.6554,.141;-3.6114,-1.4117,1.0498;-3.6227,-1.3625,-.7732;-1.8992,.9906,-1.3996;-1.4196,1.6527,.1745;-4.2065,1.0771,-.5255;-3.6042,1.0613,1.15; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0144752888 1 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;18;5;8;9;10;11;12;16;17;19;20;21;22;23;24/rA:24nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.4533,-.2599,-.0642;1.2527,-1.3287,-.0644;.8993,1.0176,-.1405;2.7462,-1.0486,-.1797;.8948,-2.3652,-.0744;2.1565,1.4344,-.0034;3.1594,.3328,.3545;3.324,-1.8313,.3355;3.0163,-1.1271,-1.2518;2.4927,2.475,-.052;3.2418,.2959,1.4586;4.1634,.5884,-.0181;-1.5049,-.5727,.0639;-3.3462,-.8637,.1545;-2.0143,.8296,-.3092;-1.2907,-1.3429,-.6823;-1.3052,-.8003,1.1152;-3.4671,.6425,.1443;-3.6387,-1.4244,1.0505;-3.6499,-1.3746,-.7676;-1.9256,.9762,-1.3963;-1.4431,1.6372,.1772;-4.2362,1.0623,-.5207;-3.6319,1.0473,1.1538; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0144740017 2 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;18;5;8;9;10;11;12;16;17;19;20;21;22;23;24/rA:24nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.4686,-.2539,-.0652;1.2515,-1.331,-.0642;.898,1.0146,-.1402;2.7466,-1.0484,-.1793;.8939,-2.3671,-.0775;2.1557,1.4352,-.0036;3.1594,.3328,.3541;3.3236,-1.8315,.3361;3.0152,-1.1274,-1.2517;2.4929,2.4756,-.0499;3.2416,.2963,1.4584;4.1634,.5881,-.0185;-1.5346,-.5801,.066;-3.3317,-.8633,.154;-2.0145,.8314,-.3094;-1.2657,-1.3315,-.6837;-1.285,-.7918,1.1114;-3.4677,.6442,.1441;-3.6386,-1.4223,1.0474;-3.6497,-1.3719,-.7656;-1.9251,.9767,-1.3966;-1.4399,1.6364,.1765;-4.2387,1.0622,-.5197;-3.6326,1.0481,1.1539; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0144721371 3 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;18;5;8;9;10;11;12;16;17;19;20;21;22;23;24/rA:24nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.4846,-.2479,-.0662;1.2502,-1.3337,-.0639;.8971,1.0118,-.1398;2.747,-1.0483,-.1789;.8926,-2.3691,-.0809;2.1548,1.4361,-.0039;3.1593,.3327,.3537;3.3233,-1.8316,.3369;3.014,-1.1278,-1.2516;2.4929,2.4764,-.0475;3.2414,.2969,1.4581;4.1633,.5877,-.0191;-1.5642,-.5874,.068;-3.3176,-.8629,.1536;-2.0147,.833,-.3096;-1.2444,-1.3176,-.6831;-1.2676,-.7823,1.105;-3.4682,.6459,.1439;-3.6379,-1.4204,1.0441;-3.6488,-1.3692,-.7634;-1.9246,.9776,-1.3969;-1.4372,1.6351,.1762;-4.2412,1.0615,-.5189;-3.6332,1.049,1.1541; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0144702118 4 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;18;5;8;9;10;11;12;16;17;19;20;21;22;23;24/rA:24nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.5012,-.2424,-.0672;1.249,-1.337,-.0635;.8968,1.0096,-.1393;2.7475,-1.0483,-.1783;.8906,-2.3711,-.0847;2.1538,1.4374,-.0042;3.1592,.3327,.3531;3.3232,-1.8316,.3379;3.0129,-1.1283,-1.2515;2.4926,2.4776,-.0446;3.2411,.2977,1.4577;4.1631,.5874,-.0199;-1.5941,-.5946,.0699;-3.3037,-.8628,.1533;-2.015,.8347,-.31;-1.2275,-1.3028,-.6814;-1.2542,-.7722,1.0975;-3.4689,.6475,.1437;-3.6365,-1.4188,1.0408;-3.6471,-1.3663,-.7614;-1.9243,.9789,-1.3972;-1.4354,1.6335,.1766;-4.2439,1.0603,-.5182;-3.634,1.0499,1.1542; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0144684927 5 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;18;5;8;9;10;11;12;16;17;19;20;21;22;23;24/rA:24nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.5186,-.2375,-.0683;1.2479,-1.3408,-.0631;.8973,1.0083,-.1389;2.7481,-1.0484,-.1777;.8878,-2.3734,-.0889;2.1531,1.4392,-.0045;3.159,.3327,.3524;3.3235,-1.8314,.3391;3.0119,-1.129,-1.2512;2.4923,2.4793,-.0411;3.2406,.2989,1.4571;4.1628,.5871,-.0209;-1.6241,-.6016,.0717;-3.2901,-.8628,.1532;-2.0156,.8364,-.3103;-1.2159,-1.2882,-.6787;-1.2454,-.7622,1.0893;-3.4698,.6492,.1436;-3.6343,-1.4178,1.0375;-3.6446,-1.3634,-.7594;-1.9241,.9808,-1.3975;-1.4344,1.6316,.1779;-4.2471,1.0584,-.5175;-3.6349,1.051,1.1544; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0144667292 6 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;18;5;8;9;10;11;12;16;17;19;20;21;22;23;24/rA:24nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.5369,-.2336,-.0695;1.2472,-1.3455,-.0627;.8986,1.0082,-.1384;2.7489,-1.0489,-.1771;.8841,-2.376,-.0935;2.1528,1.4416,-.0047;3.1587,.333,.3515;3.3246,-1.8309,.3408;3.0114,-1.1301,-1.2507;2.492,2.4817,-.0369;3.2402,.3004,1.4563;4.1626,.5866,-.0221;-1.6541,-.6083,.0734;-3.2773,-.863,.1532;-2.0167,.8381,-.3108;-1.2102,-1.2747,-.6754;-1.2422,-.7527,1.0811;-3.4711,.6509,.1436;-3.6313,-1.4176,1.0342;-3.6416,-1.3604,-.7577;-1.9241,.9835,-1.3978;-1.4338,1.6293,.1801;-4.2511,1.056,-.5169;-3.6362,1.0522,1.1546; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0144628449 7 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;18;5;8;9;10;11;12;16;17;19;20;21;22;23;24/rA:24nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.5556,-.2319,-.0709;1.2478,-1.3513,-.0622;.9012,1.0111,-.1381;2.7501,-1.05,-.1764;.8793,-2.379,-.0976;2.1537,1.4449,-.0047;3.1584,.3335,.3504;3.3272,-1.83,.3429;3.0119,-1.1319,-1.25;2.4923,2.4852,-.0321;3.2398,.3022,1.4552;4.1624,.586,-.0235;-1.6843,-.6147,.0748;-3.2664,-.8635,.1533;-2.0185,.8398,-.3115;-1.211,-1.2637,-.6712;-1.2453,-.744,1.0734;-3.4732,.6527,.1436;-3.6281,-1.4186,1.031;-3.6388,-1.3576,-.7562;-1.9245,.9873,-1.3979;-1.4346,1.6266,.1835;-4.2563,1.0529,-.5162;-3.6383,1.0538,1.1547; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0144560810 8 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;18;5;8;9;10;11;12;16;17;19;20;21;22;23;24/rA:24nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.5766,-.23,-.0727;1.2499,-1.3587,-.0618;.9046,1.0151,-.1379;2.7523,-1.052,-.1756;.8746,-2.3831,-.1014;2.1564,1.4494,-.0043;3.1585,.3345,.3489;3.332,-1.8284,.3459;3.0142,-1.135,-1.249;2.4946,2.4899,-.0262;3.24,.3043,1.4537;4.163,.5849,-.025;-1.713,-.6201,.0758;-3.2603,-.8643,.1538;-2.0217,.8413,-.3122;-1.2195,-1.2573,-.6663;-1.2559,-.7374,1.0673;-3.4769,.6544,.1437;-3.6257,-1.4215,1.0284;-3.6378,-1.3551,-.7553;-1.9256,.9926,-1.3979;-1.4368,1.6229,.1886;-4.263,1.0496,-.5153;-3.6416,1.0557,1.1549; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0144417596 9 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;18;5;8;9;10;11;12;16;17;19;20;21;22;23;24/rA:24nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.5996,-.2291,-.0751;1.254,-1.3673,-.0612;.9096,1.0206,-.1379;2.7565,-1.055,-.1746;.8705,-2.3882,-.1058;2.1613,1.4553,-.0036;3.1598,.3358,.3469;3.3399,-1.826,.3512;3.0195,-1.1407,-1.2473;2.4998,2.4961,-.0177;3.2413,.307,1.4517;4.1651,.583,-.0269;-1.7368,-.6239,.076;-3.2638,-.8655,.1547;-2.0274,.8421,-.3129;-1.227,-1.2542,-.662;-1.2682,-.731,1.0634;-3.4835,.6558,.1442;-3.6285,-1.426,1.0268;-3.6428,-1.3528,-.7551;-1.9284,.9995,-1.3975;-1.4414,1.6176,.1953;-4.2729,1.0466,-.5138;-3.6476,1.0583,1.155; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0144204989 10 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;18;5;8;9;10;11;12;16;17;19;20;21;22;23;24/rA:24nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.6212,-.2277,-.0781;1.2601,-1.374,-.061;.9158,1.0251,-.138;2.7632,-1.0581,-.1737;.8712,-2.3918,-.1056;2.1679,1.4608,-.0024;3.1633,.3374,.3448;3.3492,-1.8236,.3571;3.0292,-1.1474,-1.2452;2.5075,2.5012,-.0117;3.245,.3086,1.4497;4.17,.5817,-.0277;-1.7542,-.6266,.0757;-3.2746,-.8664,.1552;-2.0354,.8422,-.3129;-1.251,-1.2624,-.6571;-1.2914,-.7342,1.064;-3.4924,.657,.1448;-3.6409,-1.4287,1.0271;-3.6576,-1.3521,-.7552;-1.934,1.0044,-1.3964;-1.449,1.6135,.2008;-4.2816,1.0479,-.513;-3.6552,1.06,1.1556; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0143930850 11 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;18;5;8;9;10;11;12;16;17;19;20;21;22;23;24/rA:24nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.6392,-.2277,-.0812;1.2665,-1.3793,-.0607;.923,1.0297,-.1385;2.7709,-1.0613,-.172;.8713,-2.3957,-.1118;2.175,1.4652,-.0014;3.1684,.3386,.3424;3.3582,-1.8206,.3674;3.0404,-1.1579,-1.2417;2.5151,2.5065,.0012;3.2505,.3122,1.447;4.1758,.58,-.0305;-1.769,-.6285,.0751;-3.2902,-.8669,.1562;-2.0447,.8407,-.3126;-1.2353,-1.2535,-.6593;-1.2827,-.7235,1.0603;-3.5033,.6577,.1456;-3.6559,-1.4292,1.026;-3.6732,-1.3482,-.7545;-1.9426,1.0099,-1.3951;-1.4562,1.6065,.2064;-4.296,1.0473,-.5103;-3.6671,1.063,1.1557; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0143651909 12 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;18;5;8;9;10;11;12;16;17;19;20;21;22;23;24/rA:24nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.6538,-.2268,-.0847;1.2745,-1.3814,-.0614;.9303,1.0319,-.139;2.7802,-1.0636,-.1701;.8783,-2.396,-.1098;2.183,1.468,.0002;3.176,.34,.3403;3.3654,-1.8188,.377;3.0557,-1.1672,-1.2377;2.5232,2.5086,.0065;3.2603,.3137,1.4449;4.1836,.5806,-.0328;-1.7822,-.6307,.0743;-3.3019,-.8666,.1564;-2.0559,.8402,-.3116;-1.2696,-1.2629,-.6579;-1.3114,-.7341,1.0604;-3.5148,.659,.1465;-3.6735,-1.4276,1.0272;-3.6912,-1.3476,-.7539;-1.9543,1.0104,-1.3937;-1.4652,1.6039,.2082;-4.3052,1.0506,-.5102;-3.6787,1.0633,1.1567; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0143358977 13 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;18;5;8;9;10;11;12;16;17;19;20;21;22;23;24/rA:24nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.666,-.2257,-.0884;1.2832,-1.3823,-.0622;.9392,1.0335,-.1394;2.7904,-1.0651,-.168;.8859,-2.3964,-.1068;2.1916,1.4701,.0017;3.1851,.3409,.3389;3.3721,-1.8192,.3831;3.0676,-1.1718,-1.2346;2.5311,2.5104,.0079;3.2707,.3151,1.4435;4.1917,.5825,-.0356;-1.7983,-.6343,.074;-3.3186,-.8659,.1563;-2.0669,.8387,-.3104;-1.2774,-1.2659,-.659;-1.3198,-.7395,1.0593;-3.5267,.6604,.1475;-3.6843,-1.426,1.0282;-3.7051,-1.3474,-.7534;-1.9647,1.0083,-1.3927;-1.4725,1.6013,.2075;-4.3138,1.0559,-.5103;-3.6885,1.0639,1.1583; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0143007085 14 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;18;5;8;9;10;11;12;16;17;19;20;21;22;23;24/rA:24nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.6764,-.2257,-.0919;1.2923,-1.3829,-.0629;.9488,1.0348,-.1403;2.8005,-1.0665,-.1654;.8929,-2.3971,-.1102;2.2005,1.4721,.0027;3.1947,.3419,.3374;3.3806,-1.8177,.3924;3.0817,-1.1794,-1.2303;2.5398,2.5133,.0179;3.2834,.3191,1.4416;4.2003,.583,-.0405;-1.8119,-.6359,.0732;-3.3332,-.8659,.1569;-2.0785,.8368,-.3096;-1.2929,-1.265,-.6597;-1.3347,-.7398,1.0573;-3.5392,.6615,.1486;-3.7078,-1.4252,1.0276;-3.7266,-1.3442,-.753;-1.9774,1.009,-1.3917;-1.4815,1.5964,.21;-4.3279,1.057,-.5084;-3.7017,1.0655,1.1592; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0142689305 15 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;18;5;8;9;10;11;12;16;17;19;20;21;22;23;24/rA:24nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.6849,-.2245,-.0955;1.3012,-1.3821,-.0642;.9589,1.034,-.141;2.8107,-1.0669,-.1631;.9036,-2.3961,-.1072;2.2098,1.4734,.0041;3.2051,.343,.3365;3.3873,-1.8172,.3987;3.0953,-1.1836,-1.2266;2.5482,2.5138,.0185;3.2973,.3211,1.4405;4.2093,.5848,-.0443;-1.8274,-.6397,.0732;-3.3495,-.8648,.1565;-2.0899,.8352,-.3085;-1.3034,-1.2693,-.6596;-1.3474,-.7467,1.0569;-3.5512,.6629,.1497;-3.7173,-1.4237,1.0281;-3.7402,-1.3435,-.7531;-1.9893,1.0067,-1.3907;-1.4925,1.5949,.2102;-4.3366,1.0624,-.5078;-3.7121,1.0659,1.1608; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0142305434 16 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;18;5;8;9;10;11;12;16;17;19;20;21;22;23;24/rA:24nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.6921,-.2255,-.0993;1.3105,-1.3817,-.0654;.9698,1.0347,-.1419;2.8208,-1.0675,-.1602;.9127,-2.3966,-.1094;2.2195,1.4751,.0052;3.2156,.344,.3354;3.3952,-1.8159,.4068;3.1091,-1.1892,-1.222;2.5574,2.5163,.026;3.3121,.3251,1.439;4.2183,.5859,-.0497;-1.8413,-.6415,.0727;-3.364,-.8649,.1567;-2.1018,.8335,-.3077;-1.3192,-1.2697,-.6591;-1.36,-.7473,1.0562;-3.5636,.6639,.1508;-3.7409,-1.4229,1.0273;-3.7607,-1.3406,-.7532;-2.0022,1.0066,-1.3898;-1.5035,1.592,.2121;-4.3497,1.0645,-.506;-3.7245,1.0668,1.1621; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0141972181 17 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;18;5;8;9;10;11;12;16;17;19;20;21;22;23;24/rA:24nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.7001,-.2233,-.1025;1.3188,-1.3808,-.0668;.9807,1.032,-.1429;2.8306,-1.0674,-.1576;.9226,-2.3958,-.1094;2.2288,1.4763,.0063;3.2264,.3453,.3345;3.4018,-1.815,.4137;3.1221,-1.1934,-1.218;2.5651,2.5174,.0289;3.3271,.3284,1.4377;4.2274,.5872,-.0548;-1.8559,-.6444,.0728;-3.3804,-.8641,.1563;-2.1133,.8318,-.3067;-1.3283,-1.2712,-.6604;-1.3767,-.7536,1.0548;-3.5758,.665,.152;-3.7521,-1.4223,1.027;-3.7745,-1.339,-.7537;-2.0144,1.0047,-1.3888;-1.5118,1.5888,.2122;-4.3604,1.0682,-.5046;-3.7356,1.0672,1.1638; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0141565652 18 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;18;5;8;9;10;11;12;16;17;19;20;21;22;23;24/rA:24nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.7049,-.2264,-.1068;1.3282,-1.3797,-.0683;.9915,1.0339,-.1435;2.8404,-1.0675,-.1547;.9342,-2.3956,-.1092;2.2387,1.4779,.0076;3.2372,.3465,.3338;3.4091,-1.8137,.4211;3.1366,-1.1976,-1.2132;2.5752,2.5189,.0325;3.3436,.3321,1.4364;4.2364,.5887,-.0603;-1.8712,-.6475,.0727;-3.394,-.8637,.1559;-2.1245,.8302,-.3058;-1.3515,-1.2777,-.6569;-1.3818,-.7534,1.0568;-3.5875,.6664,.1532;-3.7727,-1.421,1.026;-3.7945,-1.3362,-.7543;-2.0277,1.0027,-1.3882;-1.5203,1.5854,.2122;-4.3713,1.0725,-.5028;-3.7472,1.0674,1.1656; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0141206653 19 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;18;5;8;9;10;11;12;16;17;19;20;21;22;23;24/rA:24nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.7132,-.2219,-.1087;1.3358,-1.3793,-.0698;1.0019,1.0292,-.1447;2.8496,-1.0673,-.1517;.9431,-2.396,-.1122;2.2472,1.4789,.0083;3.2475,.348,.3325;3.4154,-1.8117,.4297;3.1502,-1.2029,-1.2083;2.5827,2.5205,.0389;3.361,.337,1.4345;4.2444,.5899,-.0681;-1.8828,-.6491,.0723;-3.4105,-.8631,.1564;-2.1353,.8279,-.3054;-1.3523,-1.2752,-.6639;-1.4107,-.7635,1.0513;-3.5987,.6672,.1549;-3.7937,-1.4202,1.0244;-3.8092,-1.3325,-.7548;-2.0411,1.0016,-1.3878;-1.5287,1.5816,.2125;-4.3831,1.0749,-.4999;-3.7583,1.0681,1.1674; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0140834130 20 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;18;5;8;9;10;11;12;16;17;19;20;21;22;23;24/rA:24nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.7174,-.2261,-.1131;1.3445,-1.3779,-.0711;1.0122,1.0315,-.1451;2.8587,-1.0674,-.1481;.9535,-2.3951,-.1135;2.2566,1.4804,.0098;3.2583,.3496,.3311;3.4211,-1.8101,.4389;3.1638,-1.2087,-1.2026;2.5904,2.5219,.0422;3.379,.3421,1.4322;4.2526,.5914,-.0763;-1.8982,-.653,.0719;-3.4236,-.8621,.1549;-2.146,.8263,-.3042;-1.3778,-1.2814,-.6592;-1.4092,-.7634,1.0559;-3.6097,.6689,.1565;-3.801,-1.4201,1.023;-3.8262,-1.3291,-.7567;-2.0533,.9992,-1.3869;-1.5389,1.5794,.2132;-4.3935,1.0792,-.4973;-3.7678,1.0682,1.1699; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0140463680 21 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;18;5;8;9;10;11;12;16;17;19;20;21;22;23;24/rA:24nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.725,-.2228,-.1163;1.3524,-1.3771,-.0729;1.0234,1.0278,-.1459;2.8681,-1.0671,-.1451;.9628,-2.3947,-.1134;2.2658,1.4816,.011;3.2691,.3509,.3303;3.4266,-1.8097,.445;3.175,-1.2119,-1.1982;2.5983,2.5231,.0432;3.3935,.345,1.4307;4.2611,.5931,-.0815;-1.9118,-.6549,.072;-3.4389,-.8621,.155;-2.1576,.8243,-.3039;-1.3851,-1.2845,-.6599;-1.427,-.7672,1.0525;-3.6213,.6696,.1581;-3.8252,-1.4199,1.022;-3.8417,-1.3271,-.7574;-2.0643,.9978,-1.3864;-1.5495,1.5773,.2134;-4.4035,1.0842,-.4948;-3.7763,1.0677,1.1723; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0140048893 22 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;18;5;8;9;10;11;12;16;17;19;20;21;22;23;24/rA:24nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.7305,-.2258,-.1195;1.3617,-1.3761,-.074;1.0348,1.0296,-.1467;2.8777,-1.0674,-.1419;.9714,-2.3943,-.116;2.2761,1.4833,.0114;3.2798,.3523,.3292;3.4342,-1.8084,.4526;3.1874,-1.2167,-1.1938;2.607,2.526,.0494;3.4069,.3493,1.4293;4.2706,.5935,-.0861;-1.9261,-.6576,.0716;-3.4543,-.8612,.1546;-2.1693,.8225,-.3032;-1.3985,-1.2842,-.6621;-1.4462,-.7716,1.0521;-3.6336,.6708,.1598;-3.8332,-1.4206,1.0209;-3.8545,-1.3246,-.7588;-2.0766,.9971,-1.3857;-1.5583,1.5733,.2145;-4.4164,1.0862,-.4918;-3.7868,1.0685,1.1744; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0139691165 23 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;18;5;8;9;10;11;12;16;17;19;20;21;22;23;24/rA:24nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.7392,-.2204,-.1236;1.369,-1.3752,-.0757;1.0458,1.0239,-.148;2.8865,-1.0668,-.1392;.9818,-2.3935,-.1162;2.2847,1.4843,.0127;3.29,.3534,.3292;3.4396,-1.8069,.4594;3.2007,-1.22,-1.1892;2.6151,2.526,.0503;3.423,.3523,1.4288;4.279,.5947,-.0909;-1.9407,-.6597,.0721;-3.468,-.8615,.1535;-2.1805,.8208,-.3024;-1.4171,-1.2896,-.6564;-1.4487,-.7704,1.0539;-3.6445,.6714,.1614;-3.8569,-1.4201,1.0192;-3.8778,-1.3215,-.76;-2.0904,.9935,-1.3853;-1.567,1.5708,.2128;-4.4266,1.0907,-.4887;-3.797,1.067,1.1771; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0139165441 24 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;18;5;8;9;10;11;12;16;17;19;20;21;22;23;24/rA:24nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.7407,-.2277,-.1256;1.3785,-1.3735,-.0774;1.0556,1.0302,-.1482;2.8952,-1.067,-.1365;.9937,-2.3935,-.1159;2.2943,1.486,.0135;3.2998,.3546,.3281;3.446,-1.8053,.4668;3.2154,-1.2239,-1.1841;2.6259,2.5275,.0504;3.441,.3563,1.4267;4.2866,.5962,-.0978;-1.9532,-.6634,.0719;-3.4821,-.8602,.1534;-2.19,.8188,-.3026;-1.4212,-1.2937,-.6607;-1.4807,-.7815,1.0532;-3.654,.6729,.1635;-3.8815,-1.4177,1.0154;-3.888,-1.3166,-.7616;-2.1055,.9894,-1.3862;-1.5734,1.5682,.2098;-4.4362,1.0965,-.484;-3.8052,1.0658,1.1806; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0138907653 25 forward 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;18;5;8;9;10;11;12;16;17;19;20;21;22;23;24/rA:24nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.7501,-.2201,-.1284;1.3845,-1.3734,-.0784;1.0642,1.0226,-.1491;2.9035,-1.0667,-.1327;1.0015,-2.3939,-.1217;2.3013,1.4866,.014;3.3095,.3564,.3263;3.4513,-1.8025,.4773;3.2276,-1.2311,-1.1781;2.6322,2.5295,.0587;3.4578,.3628,1.4238;4.2933,.5972,-.1075;-1.9647,-.6654,.0724;-3.4972,-.8591,.1504;-2.2002,.8155,-.3021;-1.4411,-1.2967,-.6549;-1.4879,-.7808,1.0572;-3.6642,.6742,.1664;-3.8834,-1.4214,1.0104;-3.8994,-1.3097,-.7685;-2.1186,.9853,-1.3863;-1.5782,1.563,.2078;-4.448,1.1015,-.4771;-3.8114,1.065,1.185; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0144748210 1 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;18;5;8;9;10;11;12;16;17;19;20;21;22;23;24/rA:24nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.4242,-.2712,-.0623;1.2546,-1.3245,-.0649;.9021,1.0231,-.1412;2.7454,-1.0488,-.1805;.8965,-2.3615,-.0689;2.158,1.4331,-.0029;3.1595,.333,.3551;3.3244,-1.831,.3345;3.0181,-1.1265,-1.2519;2.492,2.4739,-.0557;3.2419,.2953,1.459;4.1633,.5892,-.0174;-1.4453,-.5578,.0596;-3.3761,-.865,.1556;-2.0135,.826,-.3088;-1.3437,-1.3605,-.6761;-1.3475,-.8148,1.1185;-3.4659,.6388,.1448;-3.6383,-1.4286,1.0564;-3.6495,-1.3798,-.7717;-1.9268,.9755,-1.3957;-1.4503,1.6386,.1789;-4.2309,1.0623,-.5231;-3.6306,1.0457,1.1535; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0144729053 2 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;18;5;8;9;10;11;12;16;17;19;20;21;22;23;24/rA:24nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.4101,-.2765,-.0614;1.2552,-1.3225,-.0651;.9033,1.0256,-.1414;2.745,-1.0488,-.1808;.8974,-2.3597,-.0664;2.1586,1.4324,-.0027;3.1595,.333,.3554;3.3243,-1.8308,.334;3.0188,-1.1263,-1.2519;2.4915,2.4734,-.0575;3.242,.2951,1.4591;4.1632,.5895,-.017;-1.4154,-.5503,.0574;-3.3915,-.8658,.1562;-2.0129,.8241,-.3085;-1.37,-1.3664,-.6714;-1.3683,-.8205,1.118;-3.4652,.6367,.1451;-3.6382,-1.4308,1.0593;-3.6493,-1.3825,-.7736;-1.9275,.9755,-1.3955;-1.4543,1.6394,.1797;-4.2279,1.0623,-.5244;-3.6298,1.045,1.1533; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0144704571 3 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;18;5;8;9;10;11;12;16;17;19;20;21;22;23;24/rA:24nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3966,-.2815,-.0605;1.2554,-1.3206,-.0653;.9042,1.0278,-.1417;2.7446,-1.0487,-.1811;.8986,-2.3579,-.064;2.1592,1.4316,-.0025;3.1596,.333,.3557;3.3237,-1.8308,.3337;3.0193,-1.126,-1.2519;2.491,2.4728,-.0595;3.242,.2948,1.4593;4.1632,.5898,-.0167;-1.3853,-.5428,.0552;-3.4076,-.8667,.1569;-2.0119,.822,-.3083;-1.3945,-1.3683,-.6648;-1.3872,-.8241,1.1145;-3.4644,.6344,.1455;-3.6386,-1.4331,1.0622;-3.6494,-1.3853,-.7754;-1.9283,.9757,-1.3952;-1.4589,1.6408,.1802;-4.2243,1.0625,-.5258;-3.629,1.0442,1.153; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0144685943 4 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;18;5;8;9;10;11;12;16;17;19;20;21;22;23;24/rA:24nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3837,-.2862,-.0596;1.2551,-1.3186,-.0654;.9048,1.0296,-.1419;2.744,-1.0483,-.1814;.9,-2.3563,-.0617;2.1597,1.4307,-.0023;3.1598,.333,.3561;3.3226,-1.8309,.3333;3.0194,-1.1258,-1.252;2.4904,2.4721,-.0615;3.2421,.2946,1.4595;4.1633,.59,-.0164;-1.3551,-.5351,.0529;-3.4245,-.8679,.1576;-2.0104,.8198,-.308;-1.4162,-1.3671,-.6574;-1.4031,-.8257,1.1094;-3.4632,.6317,.1458;-3.6396,-1.4355,1.0652;-3.6499,-1.3885,-.777;-1.9291,.9763,-1.3949;-1.4639,1.6429,.1804;-4.2201,1.0631,-.5273;-3.628,1.0433,1.1527; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0144683651 5 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;18;5;8;9;10;11;12;16;17;19;20;21;22;23;24/rA:24nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3714,-.2906,-.0588;1.2543,-1.3165,-.0656;.9049,1.031,-.142;2.7433,-1.0479,-.1817;.9015,-2.3549,-.0595;2.1602,1.4296,-.0022;3.16,.3329,.3564;3.321,-1.8311,.333;3.0192,-1.1254,-1.252;2.4898,2.4713,-.0637;3.2423,.2943,1.4597;4.1634,.5901,-.016;-1.325,-.5272,.0506;-3.4423,-.8692,.1584;-2.0083,.8175,-.3078;-1.4344,-1.3633,-.6495;-1.4155,-.8252,1.1031;-3.4618,.6287,.1461;-3.6409,-1.4382,1.0682;-3.6509,-1.3919,-.7784;-1.9298,.9771,-1.3946;-1.4695,1.6458,.1803;-4.215,1.0641,-.5289;-3.6267,1.0422,1.1523; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0144707641 6 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;18;5;8;9;10;11;12;16;17;19;20;21;22;23;24/rA:24nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3599,-.2945,-.0581;1.2529,-1.3143,-.0658;.9047,1.0321,-.1422;2.7423,-1.0472,-.182;.9032,-2.3537,-.0574;2.1605,1.4284,-.002;3.1603,.3329,.3568;3.3188,-1.8313,.3327;3.0187,-1.125,-1.2521;2.4891,2.4702,-.0661;3.2425,.2939,1.46;4.1636,.5902,-.0156;-1.2952,-.5191,.0484;-3.4611,-.8707,.1593;-2.0056,.8152,-.3075;-1.4485,-1.3572,-.6416;-1.424,-.8228,1.096;-3.46,.6252,.1465;-3.6427,-1.4411,1.0713;-3.6524,-1.3959,-.7796;-1.9306,.9781,-1.3942;-1.4758,1.6495,.1799;-4.209,1.0655,-.5305;-3.6252,1.0409,1.1519; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0144766580 7 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;18;5;8;9;10;11;12;16;17;19;20;21;22;23;24/rA:24nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3498,-.2978,-.0575;1.2511,-1.312,-.0659;.9041,1.0329,-.1423;2.7411,-1.0463,-.1823;.9049,-2.3525,-.0555;2.1606,1.4268,-.0019;3.1606,.3328,.3573;3.3159,-1.8317,.3323;3.0177,-1.1244,-1.2522;2.4883,2.4689,-.0687;3.2428,.2934,1.4604;4.1638,.5901,-.0152;-1.2659,-.5107,.0461;-3.4812,-.8724,.1602;-2.0021,.8127,-.3072;-1.4583,-1.3494,-.6339;-1.428,-.8183,1.0888;-3.4577,.6213,.1468;-3.6448,-1.4442,1.0745;-3.6546,-1.4004,-.7804;-1.9312,.9791,-1.3938;-1.4827,1.6541,.1792;-4.2019,1.0673,-.5322;-3.6232,1.039,1.1513; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0144866395 8 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;18;5;8;9;10;11;12;16;17;19;20;21;22;23;24/rA:24nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3417,-.3003,-.0571;1.249,-1.3096,-.0661;.9032,1.0334,-.1423;2.7395,-1.0452,-.1825;.9062,-2.3513,-.0536;2.1606,1.425,-.0018;3.161,.3326,.3578;3.3124,-1.8322,.3318;3.0163,-1.1236,-1.2524;2.4875,2.4672,-.0716;3.2432,.2929,1.4609;4.1641,.59,-.0147;-1.2377,-.502,.044;-3.5032,-.8745,.1612;-1.9978,.8102,-.3068;-1.4635,-1.3402,-.6266;-1.4274,-.8119,1.0819;-3.4548,.6166,.1471;-3.6473,-1.4475,1.0778;-3.6575,-1.4056,-.7809;-1.9316,.98,-1.3934;-1.4902,1.6595,.1783;-4.1933,1.0695,-.5339;-3.6206,1.0366,1.1508; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0145006379 9 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;18;5;8;9;10;11;12;16;17;19;20;21;22;23;24/rA:24nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3364,-.3016,-.057;1.2466,-1.3073,-.0663;.9023,1.0337,-.1424;2.7374,-1.044,-.1828;.9069,-2.3499,-.0519;2.1603,1.423,-.0017;3.1613,.3323,.3585;3.3081,-1.8328,.3311;3.0143,-1.1223,-1.2526;2.4866,2.4652,-.0747;3.2437,.2922,1.4615;4.1643,.5898,-.0143;-1.2116,-.4929,.0421;-3.5276,-.8769,.1622;-1.9925,.8075,-.3065;-1.4643,-1.3305,-.6198;-1.4221,-.8036,1.076;-3.4511,.6112,.1474;-3.6504,-1.451,1.0813;-3.6619,-1.4118,-.7808;-1.9313,.9806,-1.3931;-1.4982,1.6655,.1771;-4.1831,1.0724,-.5356;-3.617,1.0334,1.1502; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0145175596 10 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;18;5;8;9;10;11;12;16;17;19;20;21;22;23;24/rA:24nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3348,-.3015,-.0574;1.2444,-1.3053,-.0665;.9015,1.0341,-.1425;2.7349,-1.0426,-.183;.9066,-2.3482,-.0504;2.16,1.4209,-.0017;3.1616,.3319,.3593;3.3035,-1.8335,.33;3.0117,-1.1206,-1.2529;2.4858,2.463,-.0781;3.2442,.2915,1.4622;4.1644,.5893,-.014;-1.1888,-.4837,.0406;-3.5546,-.8798,.1632;-1.9862,.8049,-.3063;-1.4616,-1.3211,-.6134;-1.4129,-.7936,1.072;-3.4465,.6049,.1476;-3.6543,-1.4546,1.0848;-3.6684,-1.419,-.7801;-1.93,.9807,-1.3927;-1.5058,1.6717,.1758;-4.171,1.0759,-.5371;-3.6122,1.029,1.1497; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0145353443 11 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;18;5;8;9;10;11;12;16;17;19;20;21;22;23;24/rA:24nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3369,-.2998,-.0584;1.2431,-1.3036,-.0668;.9014,1.035,-.1428;2.7323,-1.0413,-.1833;.9049,-2.3462,-.0492;2.1599,1.4191,-.0017;3.1617,.3313,.3602;3.2991,-1.8342,.3284;3.0088,-1.1184,-1.2533;2.4858,2.4608,-.0815;3.2447,.2908,1.4631;4.1643,.5885,-.0137;-1.1702,-.4748,.0399;-3.5841,-.883,.1641;-1.9793,.8022,-.306;-1.457,-1.3131,-.6073;-1.4016,-.7827,1.0706;-3.4411,.5979,.1476;-3.6592,-1.4582,1.0882;-3.6776,-1.4272,-.7787;-1.9274,.98,-1.3925;-1.5127,1.6772,.1746;-4.1577,1.08,-.5379;-3.6057,1.0235,1.1494; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0145522436 12 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;18;5;8;9;10;11;12;16;17;19;20;21;22;23;24/rA:24nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3413,-.2967,-.0598;1.2427,-1.3023,-.0672;.9022,1.0368,-.1433;2.73,-1.0404,-.1836;.9022,-2.344,-.0482;2.1606,1.418,-.0016;3.1616,.3305,.3613;3.296,-1.835,.3262;3.0059,-1.1158,-1.254;2.4871,2.4591,-.0845;3.2448,.2898,1.4641;4.1641,.5872,-.0132;-1.1558,-.4668,.0402;-3.6154,-.8863,.1648;-1.9725,.7994,-.306;-1.4515,-1.3072,-.6007;-1.3886,-.7714,1.072;-3.4353,.5904,.1475;-3.6654,-1.4612,1.0909;-3.6907,-1.4356,-.7766;-1.9233,.9782,-1.3924;-1.5187,1.6814,.1738;-4.1442,1.0846,-.5376;-3.5976,1.0169,1.1494; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0145661540 13 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;18;5;8;9;10;11;12;16;17;19;20;21;22;23;24/rA:24nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3466,-.2929,-.0616;1.2432,-1.3012,-.0678;.9043,1.0395,-.1443;2.7284,-1.0398,-.1842;.8993,-2.3415,-.0474;2.1624,1.4178,-.0016;3.1614,.3296,.3625;3.2945,-1.8357,.3233;3.0036,-1.1129,-1.2549;2.4905,2.4583,-.0866;3.2444,.2885,1.4653;4.1641,.5853,-.0121;-1.1443,-.4603,.0417;-3.6478,-.8892,.1652;-1.9663,.7961,-.3061;-1.445,-1.304,-.5927;-1.3772,-.7604,1.0762;-3.4295,.5828,.1472;-3.6731,-1.4639,1.0926;-3.7079,-1.4433,-.7745;-1.9183,.9751,-1.3926;-1.5232,1.6837,.1731;-4.1318,1.0895,-.5358;-3.5883,1.0094,1.1497; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0145755203 14 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;18;5;8;9;10;11;12;16;17;19;20;21;22;23;24/rA:24nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3522,-.2887,-.0636;1.2445,-1.2998,-.0686;.9075,1.0433,-.1458;2.7279,-1.0396,-.1851;.8968,-2.3387,-.0464;2.1657,1.4187,-.0015;3.1615,.3284,.364;3.2944,-1.8366,.3201;3.0025,-1.1098,-1.2562;2.4963,2.4581,-.0878;3.2433,.2866,1.4668;4.1649,.5829,-.0096;-1.1352,-.4554,.0447;-3.6806,-.8915,.165;-1.9611,.7921,-.3065;-1.4426,-1.3045,-.583;-1.3642,-.7495,1.0814;-3.4245,.5753,.1468;-3.6832,-1.4662,1.0928;-3.7298,-1.4497,-.7729;-1.9131,.9707,-1.3931;-1.5273,1.6844,.1724;-4.1207,1.0953,-.5327;-3.5781,1.0011,1.1507; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0145809497 15 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;18;5;8;9;10;11;12;16;17;19;20;21;22;23;24/rA:24nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3571,-.2846,-.0655;1.2464,-1.298,-.0696;.9117,1.0478,-.148;2.7285,-1.0395,-.1865;.8947,-2.3356,-.0458;2.1703,1.4203,-.0015;3.1621,.327,.3656;3.2956,-1.8376,.3164;3.0026,-1.1067,-1.2579;2.5044,2.4586,-.0879;3.2413,.284,1.4686;4.1667,.5801,-.0055;-1.1274,-.4523,.0493;-3.7129,-.8927,.1639;-1.9576,.7868,-.307;-1.4297,-1.3046,-.5704;-1.354,-.7386,1.0914;-3.4211,.5684,.1466;-3.6963,-1.468,1.0911;-3.7586,-1.4531,-.7723;-1.9085,.963,-1.394;-1.5302,1.6831,.1705;-4.1125,1.1017,-.5276;-3.568,.9924,1.1524; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0145702285 16 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;18;5;8;9;10;11;12;16;17;19;20;21;22;23;24/rA:24nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3643,-.2798,-.0673;1.2486,-1.2958,-.0712;.9167,1.0521,-.1502;2.7306,-1.0388,-.1885;.8958,-2.332,-.0424;2.176,1.4222,-.0014;3.1641,.3257,.3676;3.2964,-1.8391,.3119;3.0045,-1.1024,-1.2603;2.5138,2.4591,-.0899;3.2387,.28,1.471;4.1708,.5776,.0014;-1.1229,-.4505,.0552;-3.7422,-.8931,.1624;-1.9551,.7802,-.3079;-1.4606,-1.3182,-.5513;-1.352,-.7289,1.0966;-3.4188,.5623,.1464;-3.7138,-1.4713,1.088;-3.7916,-1.456,-.7734;-1.9061,.954,-1.3954;-1.539,1.6834,.1677;-4.1016,1.1117,-.524;-3.5571,.9823,1.1551; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0145657946 17 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;18;5;8;9;10;11;12;16;17;19;20;21;22;23;24/rA:24nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3625,-.2782,-.0682;1.2519,-1.2932,-.0725;.9214,1.0561,-.1528;2.7325,-1.0385,-.1905;.8943,-2.3288,-.0427;2.1811,1.4237,-.0019;3.1654,.3247,.3697;3.3009,-1.8398,.3057;3.0065,-1.0971,-1.2629;2.5256,2.4592,-.0887;3.2336,.2757,1.4735;4.1754,.5744,.0107;-1.1177,-.451,.0618;-3.7645,-.8921,.1593;-1.9558,.7745,-.3095;-1.4134,-1.3158,-.5356;-1.3193,-.709,1.114;-3.4187,.5581,.147;-3.7378,-1.4709,1.0801;-3.8412,-1.4491,-.7747;-1.904,.937,-1.3987;-1.5376,1.6781,.1598;-4.1009,1.1204,-.5123;-3.5457,.9717,1.1601; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0145477544 18 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;18;5;8;9;10;11;12;16;17;19;20;21;22;23;24/rA:24nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3714,-.2731,-.0703;1.2536,-1.2909,-.0747;.9263,1.06,-.1555;2.7353,-1.0372,-.1932;.8962,-2.3258,-.043;2.1871,1.4248,-.0021;3.1679,.3232,.3724;3.3018,-1.8407,.3015;3.0084,-1.0931,-1.2656;2.5315,2.4596,-.0891;3.23,.2722,1.4763;4.1793,.5729,.018;-1.1125,-.4499,.0708;-3.7893,-.8906,.1551;-1.9562,.7653,-.3116;-1.4282,-1.3296,-.5097;-1.3336,-.702,1.1281;-3.4193,.5546,.1489;-3.7512,-1.477,1.0786;-3.8808,-1.4444,-.7836;-1.909,.9206,-1.4022;-1.5425,1.6778,.1479;-4.0986,1.1281,-.5041;-3.5394,.9649,1.1644; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0145233018 19 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;18;5;8;9;10;11;12;16;17;19;20;21;22;23;24/rA:24nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3718,-.2702,-.0699;1.2577,-1.2874,-.0774;.9324,1.0632,-.158;2.7385,-1.036,-.1962;.8984,-2.3219,-.043;2.1935,1.426,-.0022;3.1707,.3221,.3752;3.3041,-1.8417,.2958;3.0121,-1.0876,-1.2687;2.5402,2.4602,-.0901;3.2267,.2679,1.4794;4.1845,.5711,.0269;-1.1083,-.4501,.0806;-3.8107,-.8881,.1519;-1.9584,.7562,-.3147;-1.4317,-1.3402,-.4903;-1.2958,-.6861,1.1361;-3.4207,.5509,.1504;-3.7856,-1.4802,1.0638;-3.9279,-1.4304,-.7923;-1.9134,.8982,-1.4074;-1.5469,1.6751,.1332;-4.0963,1.1378,-.4953;-3.5316,.9555,1.1695; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0144968639 20 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;18;5;8;9;10;11;12;16;17;19;20;21;22;23;24/rA:24nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3775,-.267,-.071;1.2609,-1.2848,-.0797;.9372,1.0657,-.1604;2.7422,-1.0341,-.1991;.9027,-2.3192,-.0404;2.1993,1.4264,-.003;3.1743,.3212,.3777;3.3062,-1.8426,.2901;3.0162,-1.0816,-1.2718;2.5485,2.4595,-.0953;3.2245,.2638,1.482;4.1903,.5699,.0355;-1.1064,-.4497,.0903;-3.832,-.8862,.1449;-1.9606,.7473,-.3165;-1.4205,-1.3414,-.4629;-1.3156,-.6733,1.1584;-3.4215,.5481,.1537;-3.8019,-1.4877,1.0592;-3.9797,-1.4191,-.7987;-1.9195,.8744,-1.4112;-1.5545,1.6764,.1176;-4.0911,1.148,-.4871;-3.5235,.9473,1.1758; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0144745206 21 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;18;5;8;9;10;11;12;16;17;19;20;21;22;23;24/rA:24nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3783,-.2645,-.0702;1.2634,-1.2821,-.0827;.942,1.0685,-.162;2.7453,-1.0324,-.2024;.9034,-2.3161,-.0446;2.2048,1.4269,-.0032;3.1771,.3203,.3806;3.31,-1.8428,.2829;3.0185,-1.0747,-1.2754;2.5562,2.459,-.0957;3.2211,.2599,1.4849;4.1948,.5684,.0436;-1.0992,-.449,.1017;-3.8505,-.8826,.1397;-1.964,.7381,-.3214;-1.4239,-1.3615,-.434;-1.2889,-.6537,1.1694;-3.4238,.5453,.1561;-3.8258,-1.4904,1.0471;-4.0237,-1.403,-.8085;-1.9262,.8491,-1.4182;-1.5538,1.67,.0974;-4.0949,1.1551,-.4717;-3.5142,.937,1.1829; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0144485799 22 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;18;5;8;9;10;11;12;16;17;19;20;21;22;23;24/rA:24nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3841,-.2615,-.0694;1.2679,-1.2795,-.0855;.9477,1.0703,-.1636;2.7493,-1.0303,-.2062;.9089,-2.3136,-.0428;2.211,1.4273,-.0041;3.181,.3195,.3828;3.3116,-1.8439,.2762;3.0223,-1.0682,-1.2793;2.5631,2.4587,-.1016;3.2194,.2559,1.4872;4.2004,.5679,.0512;-1.1017,-.4485,.1141;-3.8711,-.8807,.1333;-1.9669,.7276,-.3245;-1.4181,-1.3587,-.4102;-1.2869,-.6387,1.1865;-3.4244,.5431,.1591;-3.8544,-1.4969,1.0332;-4.0598,-1.389,-.8192;-1.9355,.8217,-1.4233;-1.565,1.6755,.0768;-4.0888,1.171,-.4624;-3.505,.9266,1.1895; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0144371504 23 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;18;5;8;9;10;11;12;16;17;19;20;21;22;23;24/rA:24nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3819,-.2598,-.0674;1.2692,-1.2768,-.0879;.9513,1.0721,-.1641;2.7517,-1.0283,-.2097;.9099,-2.311,-.046;2.2155,1.4274,-.0047;3.1835,.3188,.385;3.3156,-1.8441,.2675;3.024,-1.0602,-1.2834;2.5711,2.4577,-.1042;3.2161,.2518,1.4894;4.2051,.5662,.0593;-1.0904,-.4468,.1242;-3.8878,-.8758,.1252;-1.9705,.7187,-.3302;-1.4135,-1.381,-.374;-1.2778,-.6126,1.2042;-3.4262,.5401,.1635;-3.865,-1.5022,1.0236;-4.0983,-1.3709,-.8265;-1.942,.7921,-1.4306;-1.5634,1.6651,.0547;-4.0904,1.1759,-.4451;-3.4941,.9151,1.1983; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0144145668 24 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;18;5;8;9;10;11;12;16;17;19;20;21;22;23;24/rA:24nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3907,-.2567,-.067;1.273,-1.2754,-.0906;.9555,1.0743,-.1643;2.7547,-1.0263,-.2137;.9132,-2.309,-.0477;2.2203,1.4279,-.005;3.1863,.318,.3869;3.318,-1.8447,.2592;3.0252,-1.0525,-1.2879;2.5766,2.4571,-.1078;3.2132,.2477,1.4912;4.2093,.5655,.0665;-1.0965,-.4461,.1377;-3.904,-.8738,.1193;-1.9733,.7078,-.3349;-1.4081,-1.3821,-.3461;-1.2642,-.5948,1.2181;-3.426,.5389,.1662;-3.8935,-1.5059,1.0079;-4.1281,-1.3551,-.8395;-1.953,.7614,-1.4372;-1.5712,1.6712,.0278;-4.0875,1.1921,-.4311;-3.4818,.9033,1.2058; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0144057054 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= 220 220 220 220 220 MxSgAt= 24 MxSgA2= 24. 25 reverse 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:1;2;3;4;6;7;13;14;15;18;5;8;9;10;11;12;16;17;19;20;21;22;23;24/rA:24nC0C0C0C0H0C0C0H0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:.3853,-.2558,-.0634;1.2747,-1.2722,-.0929;.9597,1.0748,-.1641;2.7571,-1.0241,-.2179;.9167,-2.3068,-.0474;2.2246,1.4281,-.0058;3.1889,.3174,.3883;3.3211,-1.8449,.2505;3.0271,-1.0454,-1.2925;2.5826,2.4568,-.1122;3.211,.2437,1.4924;4.2135,.5649,.0726;-1.0853,-.4435,.1486;-3.9198,-.8692,.111;-1.9766,.6983,-.3408;-1.4084,-1.3935,-.3122;-1.262,-.5704,1.2361;-3.4263,.5358,.1708;-3.9094,-1.5137,.993;-4.1536,-1.3368,-.8494;-1.9622,.7296,-1.4439;-1.5755,1.6655,.0026;-4.0834,1.2023,-.4157;-3.4697,.8913,1.2139; 1 open 1 0 1 -388.722379602767 -388.762635930660 -0.040256327893 -388.811481286408 -0.048845355749 -388.819354571407 -0.007873284999 -388.820751906959 -0.001397335552 -388.821689411397 -0.000937504438 -388.821922683259 -0.000233271862 -388.821999681441 -0.000076998182 -388.822043939172 -0.000044257731 -388.822059774530 -0.000015835358 -388.822064339233 -0.000004564703 -388.822067016880 -0.000002677647 -388.822125967337 -0.000058950457 -388.822126451572 -0.000000484235 -388.822126645032 -0.000000193460 -388.822126760997 -0.000000115965 -388.822127060932 -0.000000299935 -388.822127183642 -0.000000122710 -388.822127209063 -0.000000025421 -388.822127213627 -0.000000004564 -388.822127215859 -0.000000002233 -388.822127216812 -0.000000000952 -388.822127216939 -0.000000000127 -388.822127216977 -0.000000000038 -388.822127216995 -0.000000000018 -388.822127216998 -0.000000000003 -388.822127216998 0.000000000000 -388.822127217 27 0.6574 3.841673556922e+02 -1.876170965897e+03 6.142200431443e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 0.6574 Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111 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. 7209 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=999035399. 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= 22155 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 69 vectors produced by pass 0 Test12= 1.71D-14 1.33D-09 XBig12= 2.28D-01 1.83D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.71D-14 1.33D-09 XBig12= 5.41D-02 6.56D-02. 69 vectors produced by pass 2 Test12= 1.71D-14 1.33D-09 XBig12= 3.67D-03 1.56D-02. 69 vectors produced by pass 3 Test12= 1.71D-14 1.33D-09 XBig12= 1.02D-04 1.82D-03. 69 vectors produced by pass 4 Test12= 1.71D-14 1.33D-09 XBig12= 1.37D-06 1.24D-04. 69 vectors produced by pass 5 Test12= 1.71D-14 1.33D-09 XBig12= 1.33D-08 1.03D-05. 69 vectors produced by pass 6 Test12= 1.71D-14 1.33D-09 XBig12= 1.43D-10 1.04D-06. 39 vectors produced by pass 7 Test12= 1.71D-14 1.33D-09 XBig12= 1.09D-12 1.04D-07. 6 vectors produced by pass 8 Test12= 1.71D-14 1.33D-09 XBig12= 7.03D-15 7.09D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 528 with 75 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 175.799 23.205 138.041 -1.738 -0.746 89.946 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C C C C H C C H H H H H C C C H H C H H H H H H 13 13 13 13 1 13 13 1 1 1 1 1 13 13 13 1 1 13 1 1 1 1 1 1 0.27104 -0.07172 -0.40371 0.02768 0.00434 0.02068 -0.04743 -0.00084 -0.00329 -0.00855 0.00377 0.00010 0.03402 0.23682 0.07884 0.02000 0.01469 -0.02505 -0.00511 -0.00559 -0.00070 -0.00000 0.00293 0.00057 152.34773 -40.31521 -226.92221 15.55614 9.70424 11.62668 -26.65807 -1.88408 -7.34899 -19.11900 8.42133 0.23346 19.12485 133.11512 44.31295 44.70818 32.83343 -14.07994 -11.41774 -12.49051 -1.56458 -0.00582 6.54954 1.27265 54.36146 -14.38547 -80.97149 5.55082 3.46272 4.14869 -9.51226 -0.67229 -2.62230 -6.82213 3.00494 0.08330 6.82422 47.49879 15.81196 15.95299 11.71578 -5.02407 -4.07413 -4.45693 -0.55828 -0.00208 2.33704 0.45411 50.81773 -13.44771 -75.69310 5.18897 3.23699 3.87824 -8.89217 -0.62846 -2.45136 -6.37741 2.80905 0.07787 6.37936 44.40243 14.78121 14.91304 10.95205 -4.69656 -3.80855 -4.16639 -0.52189 -0.00194 2.18469 0.42451 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 0.342154 0.075391 -0.151749 0.020982 0.008591 -0.132508 -0.012094 -0.000434 -0.000292 -0.015910 0.000683 -0.004705 -0.138474 0.544890 -0.014202 0.007061 0.007702 -0.004012 -0.000704 -0.000365 -0.006467 -0.019509 -0.003450 -0.004257 -0.286009 0.064549 -0.027353 -0.009607 -0.008493 -0.049619 -0.018747 -0.000387 -0.001470 0.009041 0.003372 0.002147 0.057126 -0.273460 0.015149 -0.007320 -0.002909 0.006287 -0.015639 -0.019253 0.003973 0.013649 0.006016 0.006799 -0.056144 -0.139940 0.179102 -0.011374 -0.000098 0.182127 0.030841 0.000821 0.001762 0.006870 -0.004055 0.002558 0.081348 -0.271430 -0.000946 0.000259 -0.004793 -0.002275 0.016344 0.019619 0.002494 0.005860 -0.002566 -0.002542 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 0.110245 0.008743 0.546473 0.008400 -0.011132 -0.014951 0.048460 0.000550 0.001238 -0.005256 0.002144 -0.000798 -0.077697 -0.046058 -0.000135 -0.001051 -0.002010 -0.010679 0.005659 0.005810 -0.000402 0.001975 -0.003401 -0.002341 -0.005894 0.012062 -0.124784 -0.003292 0.000506 -0.053751 -0.018375 0.000085 0.000250 -0.003291 -0.002298 0.002332 0.020857 -0.010616 -0.012358 -0.000333 0.000965 0.002306 -0.012931 0.014586 -0.005420 0.003545 0.001003 0.000250 -0.001382 -0.021477 0.119040 0.000946 -0.000101 0.031384 0.016617 -0.000950 -0.001016 -0.001446 0.001360 0.001910 0.008296 0.001849 -0.028343 -0.003476 0.004847 0.000715 -0.030680 0.028471 -0.005818 -0.001017 -0.002521 0.004710 -0.168 0.9858 0.0015 0.0145 0.001 0.9999 0.9857 0.168 -0.0145 -0.3048 -0.0562 0.361 -40.901 -7.546 48.446 -14.594 -2.692 17.287 -13.643 -2.517 16.16 1 C 13 -0.0591 0.1052 0.9927 -0.4822 0.8677 -0.1207 0.8741 0.4858 5.0E-4 -0.1429 0.0627 0.0803 -19.181 8.411 10.77 -6.844 3.001 3.843 -6.398 2.806 3.592 2 C 13 0.7306 -0.6535 0.198 -0.1628 0.1149 0.98 0.6631 0.7482 0.0224 -0.6744 0.2138 0.4606 -90.493 28.688 61.805 -32.29 10.237 22.054 -30.185 9.569 20.616 3 C 13 0.2332 -0.6846 0.6906 -0.1101 0.6871 0.7182 0.9662 0.2435 -0.0849 -0.0134 -0.01 0.0234 -1.801 -1.337 3.139 -0.643 -0.477 1.12 -0.601 -0.446 1.047 4 C 13 0.4424 0.8968 -0.0096 -0.0272 0.0241 0.9993 0.8964 -0.4419 0.0351 -0.014 -1.0E-4 0.0141 -7.461 -0.061 7.522 -2.662 -0.022 2.684 -2.489 -0.02 2.509 5 H 1 0.9825 0.1067 0.1524 -0.0836 0.9851 -0.1505 -0.1662 0.1351 0.9768 -0.1425 -0.0531 0.1956 -19.118 -7.132 26.249 -6.822 -2.545 9.366 -6.377 -2.379 8.756 6 C 13 -0.6664 0.7067 -0.2378 0.6009 0.6978 0.3898 -0.4414 -0.1169 0.8897 -0.07 0.0323 0.0378 -9.398 4.329 5.069 -3.354 1.545 1.809 -3.135 1.444 1.691 7 C 13 -0.5457 0.7529 0.3679 0.8304 0.4269 0.358 -0.1125 -0.5009 0.8582 -0.0012 -1.0E-4 0.0014 -0.667 -0.061 0.728 -0.238 -0.022 0.26 -0.222 -0.02 0.243 8 H 1 -0.498 0.8362 0.2295 0.8655 0.4633 0.1901 -0.0527 -0.2933 0.9546 -0.0025 4.0E-4 0.0021 -1.326 0.227 1.099 -0.473 0.081 0.392 -0.442 0.076 0.367 9 H 1 0.9693 0.1999 0.1429 -0.1863 0.2184 0.9579 -0.1603 0.9552 -0.2489 -0.0175 0.0072 0.0103 -9.326 3.831 5.495 -3.328 1.367 1.961 -3.111 1.278 1.833 10 H 1 0.4099 -0.2345 0.8815 0.7762 -0.4179 -0.4721 0.479 0.8777 0.0108 -0.0055 9.0E-4 0.0046 -2.926 0.494 2.432 -1.044 0.176 0.868 -0.976 0.165 0.811 11 H 1 0.936 0.1717 -0.3071 -0.3192 0.7815 -0.536 0.148 0.5998 0.7863 -0.0056 0.0012 0.0045 -2.997 0.62 2.376 -1.069 0.221 0.848 -1.0 0.207 0.793 12 H 1 0.9403 0.3284 -0.0897 0.2501 -0.4876 0.8365 -0.2309 0.8089 0.5406 -0.1676 0.0827 0.0849 -22.49 11.104 11.386 -8.025 3.962 4.063 -7.502 3.704 3.798 13 C 13 0.0509 0.9663 -0.2522 0.0268 0.2511 0.9676 0.9983 -0.056 -0.0131 -0.2764 -0.2712 0.5476 -37.086 -36.398 73.485 -13.233 -12.988 26.221 -12.371 -12.141 24.512 14 C 13 0.5705 0.4429 0.6916 0.8084 -0.4512 -0.3779 0.1447 0.7748 -0.6155 -0.0293 -0.0083 0.0376 -3.93 -1.12 5.051 -1.402 -0.4 1.802 -1.311 -0.374 1.685 15 C 13 0.0694 0.9298 0.3614 -0.0127 -0.3614 0.9323 0.9975 -0.0693 -0.0133 -0.0087 0.0016 0.0071 -4.668 0.859 3.809 -1.666 0.307 1.359 -1.557 0.287 1.271 16 H 1 -0.1206 -0.6401 0.7588 0.1298 0.7477 0.6513 0.9842 -0.177 0.0071 -0.009 0.001 0.0081 -4.821 0.514 4.306 -1.72 0.184 1.537 -1.608 0.172 1.436 17 H 1 0.8233 0.5095 -0.2502 0.1902 0.1677 0.9673 -0.5348 0.844 -0.0412 -0.0113 -0.0017 0.013 -1.519 -0.228 1.747 -0.542 -0.081 0.623 -0.507 -0.076 0.583 18 C 13 0.0604 0.8471 0.528 0.9431 -0.2217 0.2477 -0.3269 -0.483 0.8123 -0.0344 -0.0054 0.0398 -18.332 -2.898 21.23 -6.541 -1.034 7.575 -6.115 -0.967 7.081 19 H 1 0.0548 0.8771 -0.4772 0.9328 -0.2156 -0.289 0.3563 0.4293 0.8299 -0.0344 -0.0062 0.0406 -18.345 -3.322 21.667 -6.546 -1.185 7.731 -6.119 -1.108 7.227 20 H 1 0.8432 0.2313 0.4853 -0.4923 0.695 0.5241 -0.216 -0.6808 0.6999 -0.0097 -1.0E-4 0.0098 -5.174 -0.069 5.243 -1.846 -0.025 1.871 -1.726 -0.023 1.749 21 H 1 0.9886 -0.0619 -0.1373 0.1429 0.0975 0.9849 0.0476 0.9933 -0.1053 -0.0201 0.0063 0.0139 -10.738 3.347 7.391 -3.832 1.194 2.637 -3.582 1.116 2.465 22 H 1 0.9525 0.275 -0.1306 0.0507 0.2796 0.9588 -0.3002 0.9199 -0.2524 -0.0046 -0.0032 0.0078 -2.438 -1.733 4.171 -0.87 -0.618 1.488 -0.813 -0.578 1.391 23 H 1 -3.23313723e-01 -4.19775431e-01 8.49633600e-02 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 23 24 6 6 6 6 1 6 6 1 1 1 1 1 6 6 6 1 1 6 1 1 1 1 1 1 -0.000000090 -0.000000001 0.000000037 0.000000390 -0.000000062 -0.000000221 0.000000414 0.000000345 0.000000188 -0.000000098 -0.000000305 0.000000715 0.000000008 0.000000062 -0.000000208 -0.000000091 -0.000000554 0.000000421 -0.000000298 0.000000056 -0.000000492 -0.000000186 0.000000134 -0.000000147 0.000000099 0.000000181 -0.000000340 -0.000000042 0.000000144 0.000000410 -0.000000023 -0.000000197 0.000000627 -0.000000033 -0.000000038 0.000000345 -0.000000281 0.000000334 0.000000425 -0.000000044 -0.000000319 -0.000000241 0.000000230 0.000000213 -0.000000410 0.000000086 -0.000000078 -0.000000311 -0.000000065 -0.000000177 -0.000000479 -0.000000030 -0.000000313 -0.000000437 -0.000000045 0.000000068 -0.000000612 0.000000124 0.000000277 -0.000000027 -0.000000010 0.000000148 0.000000422 -0.000000019 -0.000000063 0.000000116 0.000000134 0.000000128 0.000000020 -0.000000132 0.000000017 0.000000200 0.000000715 0.000000270 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 0 1 -388.717311188571 -388.758886738241 -0.041575549671 -388.812658687439 -0.053771949198 -388.820030260593 -0.007371573154 -388.821927827470 -0.001897566877 -388.823295774395 -0.001367946926 -388.823680532598 -0.000384758203 -388.823816745015 -0.000136212417 -388.823900658211 -0.000083913195 -388.823928119253 -0.000027461043 -388.823935405088 -0.000007285835 -388.823938165542 -0.000002760454 -388.823987093332 -0.000048927790 -388.823987512618 -0.000000419286 -388.823987613200 -0.000000100582 -388.823987668137 -0.000000054936 -388.823987753233 -0.000000085096 -388.823987798907 -0.000000045674 -388.823987824932 -0.000000026024 -388.823987835970 -0.000000011038 -388.823987842307 -0.000000006338 -388.823987844704 -0.000000002397 -388.823987845085 -0.000000000381 -388.823987845215 -0.000000000130 -388.823987845294 -0.000000000079 -388.823987845343 -0.000000000049 -388.823987845351 -0.000000000008 -388.823987845353 -0.000000000002 -388.823987845 28 0.4894 3.841589914995e+02 -1.876528958163e+03 6.143887093918e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 0.4894 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -388.713734049206 -388.756812014284 -0.043077965078 -388.816549982377 -0.059737968092 -388.823533131964 -0.006983149587 -388.826181883713 -0.002648751750 -388.827779898970 -0.001598015257 -388.828288841162 -0.000508942191 -388.828493215700 -0.000204374538 -388.828629968648 -0.000136752948 -388.828693271880 -0.000063303232 -388.828724385927 -0.000031114047 -388.828746738082 -0.000022352155 -388.828753335749 -0.000006597667 -388.828756984021 -0.000003648271 -388.828758596814 -0.000001612794 -388.828807419107 -0.000048822292 -388.828807787629 -0.000000368523 -388.828807892401 -0.000000104771 -388.828807943071 -0.000000050670 -388.828808054436 -0.000000111365 -388.828808141026 -0.000000086591 -388.828808182793 -0.000000041767 -388.828808192512 -0.000000009719 -388.828808196688 -0.000000004176 -388.828808200688 -0.000000004000 -388.828808202841 -0.000000002152 -388.828808204512 -0.000000001671 -388.828808205104 -0.000000000593 -388.828808205208 -0.000000000104 -388.828808205234 -0.000000000025 -388.828808205240 -0.000000000006 -388.828808205241 -0.000000000001 -388.828808205 32 0.3283 3.841654928265e+02 -1.876975550869e+03 6.145920110848e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 0.3283 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -388.710622935152 -388.755265719316 -0.044642784164 -388.821073147873 -0.065807428557 -388.828582363554 -0.007509215682 -388.832957280167 -0.004374916612 -388.834016320401 -0.001059040235 -388.834515312485 -0.000498992084 -388.834779649394 -0.000264336909 -388.834898629443 -0.000118980049 -388.835011622733 -0.000112993290 -388.835097948591 -0.000086325858 -388.835178098764 -0.000080150173 -388.835193556782 -0.000015458018 -388.835198575044 -0.000005018262 -388.835199307198 -0.000000732154 -388.835233208067 -0.000033900869 -388.835233583699 -0.000000375631 -388.835233661128 -0.000000077430 -388.835233706501 -0.000000045373 -388.835233769256 -0.000000062755 -388.835233836978 -0.000000067721 -388.835233901776 -0.000000064799 -388.835233919442 -0.000000017665 -388.835233927340 -0.000000007898 -388.835233935340 -0.000000008000 -388.835233943267 -0.000000007927 -388.835233952376 -0.000000009108 -388.835233956043 -0.000000003667 -388.835233956821 -0.000000000779 -388.835233956922 -0.000000000100 -388.835233956930 -0.000000000009 -388.835233957 31 0.1986 3.841915939060e+02 -1.877510617123e+03 6.148286867745e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 0.1986 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -388.702666186345 -388.750961853971 -0.048295667626 -388.820221995598 -0.069260141627 -388.833092185551 -0.012870189954 -388.837426411543 -0.004334225992 -388.840313212774 -0.002886801231 -388.841034844115 -0.000721631341 -388.841361030733 -0.000326186618 -388.841567348392 -0.000206317659 -388.841712707479 -0.000145359086 -388.841861439202 -0.000148731723 -388.841995498813 -0.000134059611 -388.842046222951 -0.000050724138 -388.842064085943 -0.000017862992 -388.842073461005 -0.000009375062 -388.842082657177 -0.000009196172 -388.842091286239 -0.000008629062 -388.842094556672 -0.000003270433 -388.842095670149 -0.000001113477 -388.842096049042 -0.000000378893 -388.842142935331 -0.000046886289 -388.842143161753 -0.000000226422 -388.842143175239 -0.000000013486 -388.842143184530 -0.000000009291 -388.842143191744 -0.000000007214 -388.842143199574 -0.000000007830 -388.842143213837 -0.000000014263 -388.842143233394 -0.000000019557 -388.842143261427 -0.000000028033 -388.842143281596 -0.000000020170 -388.842143290571 -0.000000008974 -388.842143301092 -0.000000010521 -388.842143307512 -0.000000006420 -388.842143309035 -0.000000001523 -388.842143309262 -0.000000000226 -388.842143309282 -0.000000000020 -388.842143309286 -0.000000000004 -388.842143309 37 0.0946 3.842283515351e+02 -1.878053550983e+03 6.150643251305e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 0.0946 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -388.695395252302 -388.748143015550 -0.052747763248 -388.820732168230 -0.072589152680 -388.838048005925 -0.017315837694 -388.842765166878 -0.004717160953 -388.846441420762 -0.003676253884 -388.847454484271 -0.001013063509 -388.847876796967 -0.000422312696 -388.848133558964 -0.000256761997 -388.848286756135 -0.000153197172 -388.848426220867 -0.000139464732 -388.848524197267 -0.000097976400 -388.848565010848 -0.000040813581 -388.848593191644 -0.000028180796 -388.848628105736 -0.000034914092 -388.848668367304 -0.000040261568 -388.848698464489 -0.000030097185 -388.848711671346 -0.000013206857 -388.848719105294 -0.000007433948 -388.848721719222 -0.000002613928 -388.848722358486 -0.000000639263 -388.848782897698 -0.000060539212 -388.848783110691 -0.000000212994 -388.848783110587 0.000000000104 -388.848783129031 -0.000000018444 -388.848783131378 -0.000000002347 -388.848783133223 -0.000000001845 -388.848783135584 -0.000000002360 -388.848783138951 -0.000000003368 -388.848783150497 -0.000000011546 -388.848783178541 -0.000000028045 -388.848783220589 -0.000000042048 -388.848783272093 -0.000000051503 -388.848783291456 -0.000000019363 -388.848783299671 -0.000000008215 -388.848783302162 -0.000000002491 -388.848783302892 -0.000000000730 -388.848783303160 -0.000000000269 -388.848783303232 -0.000000000072 -388.848783303237 -0.000000000005 -388.848783303 40 0.0169 3.842740925102e+02 -1.878559092242e+03 6.152772762872e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 0.0169 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -388.694859316300 -388.749876391066 -0.055017074766 -388.824739953401 -0.074863562334 -388.842999177795 -0.018259224394 -388.847885604230 -0.004886426435 -388.851819331931 -0.003933727701 -388.853064122496 -0.001244790565 -388.853599319989 -0.000535197493 -388.853914130279 -0.000314810290 -388.854084623413 -0.000170493134 -388.854224009250 -0.000139385838 -388.854305222812 -0.000081213561 -388.854336951445 -0.000031728633 -388.854361091164 -0.000024139719 -388.854396192607 -0.000035101443 -388.854461938247 -0.000065745640 -388.854507101680 -0.000045163433 -388.854527619229 -0.000020517548 -388.854543404599 -0.000015785370 -388.854547134236 -0.000003729637 -388.854549091844 -0.000001957607 -388.854612482625 -0.000063390781 -388.854612694270 -0.000000211645 -388.854612698710 -0.000000004440 -388.854612730770 -0.000000032060 -388.854612736493 -0.000000005723 -388.854612742049 -0.000000005556 -388.854612750313 -0.000000008263 -388.854612765436 -0.000000015123 -388.854612815412 -0.000000049976 -388.854612883709 -0.000000068297 -388.854612932532 -0.000000048823 -388.854612987261 -0.000000054729 -388.854613041536 -0.000000054275 -388.854613089328 -0.000000047791 -388.854613102057 -0.000000012730 -388.854613103181 -0.000000001123 -388.854613103260 -0.000000000079 -388.854613103268 -0.000000000008 -388.854613103268 0.000000000000 -388.854613103 40 0.0000 3.843331022568e+02 -1.878961170339e+03 6.154332769138e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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 -388.696252171329 -388.752468161349 -0.056215990019 -388.828187559172 -0.075719397823 -388.847264849588 -0.019077290416 -388.852242118543 -0.004977268955 -388.856275105138 -0.004032986594 -388.857639402821 -0.001364297684 -388.858219411707 -0.000580008885 -388.858551425714 -0.000332014008 -388.858724087041 -0.000172661327 -388.858893261343 -0.000169174302 -388.858971197461 -0.000077936118 -388.858999464890 -0.000028267429 -388.859021987835 -0.000022522945 -388.859057557043 -0.000035569207 -388.859136836223 -0.000079279180 -388.859184893720 -0.000048057497 -388.859206121419 -0.000021227699 -388.859217773086 -0.000011651667 -388.859219283218 -0.000001510132 -388.859221159371 -0.000001876153 -388.859277679023 -0.000056519652 -388.859277870545 -0.000000191522 -388.859277872260 -0.000000001715 -388.859277880042 -0.000000007782 -388.859277880617 -0.000000000575 -388.859277880910 -0.000000000294 -388.859277881206 -0.000000000295 -388.859277881530 -0.000000000325 -388.859277882206 -0.000000000675 -388.859277884189 -0.000000001983 -388.859277887805 -0.000000003616 -388.859277891454 -0.000000003649 -388.859277892106 -0.000000000652 -388.859277892174 -0.000000000068 -388.859277892173 0.000000000001 -388.859277892178 -0.000000000005 -388.859277892180 -0.000000000002 -388.859277892179 0.000000000001 -388.859277892 39 0.0000 3.843864055401e+02 -1.879047921504e+03 6.154357422765e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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 -388.697397055177 -388.754489464586 -0.057092409409 -388.832096012210 -0.077606547624 -388.850384156234 -0.018288144024 -388.855417866782 -0.005033710548 -388.859506678796 -0.004088812014 -388.860890460435 -0.001383781639 -388.861491932254 -0.000601471819 -388.861899285505 -0.000407353251 -388.862107234067 -0.000207948563 -388.862291716937 -0.000184482869 -388.862367051480 -0.000075334544 -388.862394987854 -0.000027936374 -388.862417826824 -0.000022838970 -388.862454919736 -0.000037092912 -388.862534711442 -0.000079791706 -388.862579514374 -0.000044802932 -388.862596005756 -0.000016491382 -388.862603063254 -0.000007057499 -388.862603636909 -0.000000573655 -388.862669406133 -0.000065769223 -388.862669617806 -0.000000211673 -388.862669620973 -0.000000003167 -388.862669629596 -0.000000008623 -388.862669630295 -0.000000000699 -388.862669630438 -0.000000000143 -388.862669630500 -0.000000000062 -388.862669630532 -0.000000000033 -388.862669630569 -0.000000000037 -388.862669630632 -0.000000000063 -388.862669630764 -0.000000000133 -388.862669630975 -0.000000000211 -388.862669631143 -0.000000000167 -388.862669631208 -0.000000000066 -388.862669631228 -0.000000000019 -388.862669631232 -0.000000000004 -388.862669631234 -0.000000000003 -388.862669631232 0.000000000002 -388.862669631 38 0.0000 3.844295862062e+02 -1.878676769776e+03 6.152161272008e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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 -388.697869628131 -388.755647973428 -0.057778345297 -388.834282296454 -0.078634323026 -388.852543857163 -0.018261560708 -388.857615228479 -0.005071371316 -388.861728627721 -0.004113399241 -388.863057285989 -0.001328658268 -388.863749910976 -0.000692624988 -388.864234188797 -0.000484277820 -388.864460272532 -0.000226083735 -388.864648555485 -0.000188282953 -388.864723527920 -0.000074972435 -388.864753183760 -0.000029655840 -388.864777129208 -0.000023945448 -388.864818328283 -0.000041199075 -388.864905730199 -0.000087401917 -388.864946850306 -0.000041120106 -388.864959169085 -0.000012318780 -388.864961586007 -0.000002416922 -388.864961730584 -0.000000144576 -388.865022401897 -0.000060671313 -388.865022646308 -0.000000244411 -388.865022650625 -0.000000004317 -388.865022659096 -0.000000008471 -388.865022659873 -0.000000000777 -388.865022660040 -0.000000000167 -388.865022660091 -0.000000000051 -388.865022660098 -0.000000000007 -388.865022660107 -0.000000000008 -388.865022660107 -0.000000000000 -388.865022660109 -0.000000000002 -388.865022660116 -0.000000000007 -388.865022660124 -0.000000000008 -388.865022660132 -0.000000000008 -388.865022660143 -0.000000000011 -388.865022660145 -0.000000000002 -388.865022660151 -0.000000000005 -388.865022660150 0.000000000000 -388.865022660150 0.000000000001 -388.865022660 39 0.0000 3.844429549449e+02 -1.877527784618e+03 6.146260961883e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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 -388.699138171803 -388.757087853610 -0.057949681807 -388.836110408426 -0.079022554816 -388.854195835357 -0.018085426931 -388.859272463692 -0.005076628335 -388.863371515715 -0.004099052023 -388.864654951616 -0.001283435901 -388.865447939817 -0.000792988201 -388.865971455744 -0.000523515927 -388.866210467860 -0.000239012116 -388.866405321174 -0.000194853314 -388.866482464222 -0.000077143048 -388.866514629906 -0.000032165684 -388.866540393198 -0.000025763291 -388.866586298680 -0.000045905483 -388.866669700120 -0.000083401439 -388.866703576816 -0.000033876696 -388.866710966668 -0.000007389852 -388.866712173636 -0.000001206968 -388.866782518370 -0.000070344735 -388.866782727523 -0.000000209153 -388.866782729389 -0.000000001866 -388.866782738949 -0.000000009561 -388.866782739577 -0.000000000628 -388.866782739748 -0.000000000171 -388.866782739817 -0.000000000069 -388.866782739847 -0.000000000030 -388.866782739857 -0.000000000011 -388.866782739868 -0.000000000011 -388.866782739879 -0.000000000011 -388.866782739897 -0.000000000018 -388.866782739925 -0.000000000028 -388.866782739957 -0.000000000032 -388.866782739969 -0.000000000012 -388.866782739963 0.000000000006 -388.866782740 35 0.0000 3.844408751178e+02 -1.875832129612e+03 6.137750738617e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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 -388.698955946272 -388.757354991846 -0.058399045573 -388.836378223659 -0.079023231814 -388.855436583902 -0.019058360242 -388.860534478568 -0.005097894667 -388.864671329931 -0.004136851363 -388.865958675560 -0.001287345629 -388.866840789984 -0.000882114424 -388.867382715140 -0.000541925155 -388.867619347414 -0.000236632274 -388.867809122630 -0.000189775216 -388.867881426701 -0.000072304072 -388.867911198245 -0.000029771544 -388.867933931030 -0.000022732785 -388.867974345007 -0.000040413977 -388.868049681592 -0.000075336584 -388.868080765963 -0.000031084372 -388.868086409102 -0.000005643139 -388.868087551812 -0.000001142710 -388.868157301241 -0.000069749429 -388.868157496397 -0.000000195156 -388.868157499801 -0.000000003404 -388.868157504270 -0.000000004469 -388.868157504760 -0.000000000490 -388.868157504897 -0.000000000137 -388.868157504950 -0.000000000053 -388.868157504971 -0.000000000021 -388.868157504985 -0.000000000014 -388.868157504990 -0.000000000005 -388.868157504994 -0.000000000004 -388.868157505007 -0.000000000013 -388.868157505021 -0.000000000014 -388.868157505041 -0.000000000020 -388.868157505041 -0.000000000000 -388.868157505041 0.000000000000 -388.868157505 35 0.0000 3.844049494858e+02 -1.873961670710e+03 6.128545153931e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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 -388.700238285666 -388.758678953828 -0.058440668162 -388.838428128243 -0.079749174415 -388.856768484955 -0.018340356712 -388.861876048002 -0.005107563046 -388.866016541138 -0.004140493136 -388.867304621611 -0.001288080474 -388.868192585166 -0.000887963555 -388.868737757572 -0.000545172406 -388.868978799707 -0.000241042134 -388.869172083235 -0.000193283529 -388.869246933876 -0.000074850640 -388.869278448212 -0.000031514336 -388.869302602706 -0.000024154494 -388.869347445768 -0.000044843062 -388.869421253236 -0.000073807468 -388.869447890860 -0.000026637624 -388.869452093988 -0.000004203128 -388.869452815409 -0.000000721421 -388.869515214357 -0.000062398948 -388.869515428933 -0.000000214577 -388.869515435675 -0.000000006742 -388.869515437156 -0.000000001481 -388.869515437656 -0.000000000500 -388.869515437778 -0.000000000122 -388.869515437821 -0.000000000043 -388.869515437836 -0.000000000015 -388.869515437846 -0.000000000010 -388.869515437849 -0.000000000003 -388.869515437850 -0.000000000001 -388.869515437858 -0.000000000008 -388.869515437873 -0.000000000015 -388.869515437891 -0.000000000017 -388.869515437893 -0.000000000002 -388.869515437892 0.000000000000 -388.869515437892 0.000000000000 -388.869515438 36 -0.0000 3.844072311280e+02 -1.872224451920e+03 6.119824296672e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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 -388.701623713178 -388.759972849080 -0.058349135902 -388.839413441538 -0.079440592458 -388.857983549912 -0.018570108374 -388.863090716841 -0.005107166929 -388.867231505377 -0.004140788536 -388.868522638996 -0.001291133619 -388.869421918118 -0.000899279122 -388.869968207083 -0.000546288965 -388.870209495544 -0.000241288461 -388.870404724495 -0.000195228952 -388.870481982619 -0.000077258123 -388.870514992988 -0.000033010370 -388.870540202036 -0.000025209047 -388.870587928891 -0.000047726855 -388.870663282335 -0.000075353444 -388.870688073809 -0.000024791474 -388.870691758434 -0.000003684625 -388.870692265440 -0.000000507007 -388.870747527168 -0.000055261728 -388.870747725362 -0.000000198194 -388.870747731180 -0.000000005818 -388.870747732356 -0.000000001175 -388.870747732736 -0.000000000381 -388.870747732850 -0.000000000114 -388.870747732890 -0.000000000040 -388.870747732910 -0.000000000019 -388.870747732912 -0.000000000003 -388.870747733 28 0.0000 3.843923949852e+02 -1.870418905264e+03 6.110859666910e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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 -388.701676062136 -388.760371854589 -0.058695792453 -388.840426196039 -0.080054341450 -388.859076917229 -0.018650721190 -388.864222019105 -0.005145101875 -388.868405758093 -0.004183738988 -388.869709997301 -0.001304239209 -388.870597586508 -0.000887589207 -388.871133257604 -0.000535671096 -388.871366153268 -0.000232895663 -388.871555684408 -0.000189531141 -388.871629128846 -0.000073444437 -388.871658894316 -0.000029765470 -388.871680765409 -0.000021871093 -388.871722069671 -0.000041304262 -388.871790124676 -0.000068055005 -388.871816900120 -0.000026775444 -388.871820526078 -0.000003625958 -388.871821294003 -0.000000767925 -388.871876475747 -0.000055181744 -388.871876692645 -0.000000216898 -388.871876698286 -0.000000005641 -388.871876699400 -0.000000001114 -388.871876699770 -0.000000000370 -388.871876699883 -0.000000000113 -388.871876699931 -0.000000000048 -388.871876699949 -0.000000000018 -388.871876699949 -0.000000000000 -388.871876699952 -0.000000000002 -388.871876700 29 0.0000 3.843744069617e+02 -1.868572971568e+03 6.101708117903e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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 -388.703412223803 -388.761889722557 -0.058477498754 -388.841542995652 -0.079653273094 -388.860143338051 -0.018600342399 -388.865278166343 -0.005134828293 -388.869445668505 -0.004167502161 -388.870755613139 -0.001309944635 -388.871645645895 -0.000890032756 -388.872184206524 -0.000538560629 -388.872418717938 -0.000234511414 -388.872610121569 -0.000191403631 -388.872685071600 -0.000074950031 -388.872715721569 -0.000030649969 -388.872738223801 -0.000022502232 -388.872780890575 -0.000042666774 -388.872847448113 -0.000066557538 -388.872874272792 -0.000026824679 -388.872878074604 -0.000003801812 -388.872878913932 -0.000000839328 -388.872934866913 -0.000055952981 -388.872935085141 -0.000000218228 -388.872935090130 -0.000000004988 -388.872935091224 -0.000000001094 -388.872935091562 -0.000000000338 -388.872935091677 -0.000000000116 -388.872935091721 -0.000000000044 -388.872935091740 -0.000000000019 -388.872935091746 -0.000000000006 -388.872935091748 -0.000000000001 -388.872935092 29 0.0000 3.843702582247e+02 -1.866914403728e+03 6.093433533784e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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 -388.703217605079 -388.762035675801 -0.058818070723 -388.842173381857 -0.080137706056 -388.861110326874 -0.018936945017 -388.866313704446 -0.005203377572 -388.870541308009 -0.004227603563 -388.871869506708 -0.001328198699 -388.872698223834 -0.000828717126 -388.873208255227 -0.000510031392 -388.873426589934 -0.000218334708 -388.873608132334 -0.000181542400 -388.873678562361 -0.000070430027 -388.873705301552 -0.000026739190 -388.873724197659 -0.000018896108 -388.873759889557 -0.000035691898 -388.873824887595 -0.000064998038 -388.873858012433 -0.000033124838 -388.873862525860 -0.000004513427 -388.873864164141 -0.000001638281 -388.873919215165 -0.000055051024 -388.873919420823 -0.000000205658 -388.873919424730 -0.000000003908 -388.873919427276 -0.000000002546 -388.873919427740 -0.000000000464 -388.873919427897 -0.000000000157 -388.873919427973 -0.000000000075 -388.873919428000 -0.000000000027 -388.873919428007 -0.000000000007 -388.873919428015 -0.000000000008 -388.873919428015 -0.000000000000 -388.873919428024 -0.000000000009 -388.873919428030 -0.000000000006 -388.873919428054 -0.000000000024 -388.873919428056 -0.000000000002 -388.873919428056 0.000000000000 -388.873919428 35 0.0000 3.843492160194e+02 -1.865086447941e+03 6.084400755046e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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 -388.704951938696 -388.763572395542 -0.058620456846 -388.843408162183 -0.079835766641 -388.862019876705 -0.018611714522 -388.867183485237 -0.005163608532 -388.871372855648 -0.004189370411 -388.872707847057 -0.001334991409 -388.873574080413 -0.000866233356 -388.874105435251 -0.000531354838 -388.874333737896 -0.000228302644 -388.874521687151 -0.000187949255 -388.874594730391 -0.000073043240 -388.874623313502 -0.000028583111 -388.874643512058 -0.000020198555 -388.874682496123 -0.000038984065 -388.874747047287 -0.000064551164 -388.874775975051 -0.000028927764 -388.874779694456 -0.000003719405 -388.874780714043 -0.000001019587 -388.874835047710 -0.000054333667 -388.874835258798 -0.000000211088 -388.874835263527 -0.000000004730 -388.874835265450 -0.000000001923 -388.874835265879 -0.000000000429 -388.874835266034 -0.000000000154 -388.874835266096 -0.000000000063 -388.874835266115 -0.000000000019 -388.874835266121 -0.000000000006 -388.874835266 28 0.0000 3.843504002755e+02 -1.863550573887e+03 6.076714165272e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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 -388.704214510062 -388.763197394377 -0.058982884315 -388.843524105267 -0.080326710890 -388.862831375117 -0.019307269850 -388.868117356513 -0.005285981396 -388.872418676125 -0.004301319613 -388.873804336201 -0.001385660075 -388.874513796749 -0.000709460548 -388.874978557795 -0.000464761046 -388.875176285232 -0.000197727436 -388.875346617788 -0.000170332557 -388.875412884890 -0.000066267102 -388.875435593392 -0.000022708502 -388.875450933387 -0.000015339995 -388.875479204344 -0.000028270958 -388.875536559330 -0.000057354986 -388.875578073545 -0.000041514216 -388.875584345325 -0.000006271779 -388.875588629882 -0.000004284558 -388.875644507827 -0.000055877945 -388.875644757329 -0.000000249502 -388.875644764985 -0.000000007655 -388.875644767364 -0.000000002379 -388.875644768059 -0.000000000695 -388.875644768243 -0.000000000184 -388.875644768325 -0.000000000082 -388.875644768350 -0.000000000025 -388.875644768363 -0.000000000013 -388.875644768361 0.000000000002 -388.875644768 29 0.0000 3.843239058359e+02 -1.861725369169e+03 6.067728680206e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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 -388.706491001930 -388.765143598267 -0.058652596336 -388.844870733594 -0.079727135328 -388.863543476859 -0.018672743265 -388.868721856212 -0.005178379353 -388.872919412288 -0.004197556076 -388.874283850638 -0.001364438350 -388.875128039616 -0.000844188977 -388.875657976701 -0.000529937085 -388.875883719059 -0.000225742358 -388.876071005730 -0.000187286672 -388.876143068528 -0.000072062797 -388.876169916978 -0.000026848451 -388.876188279497 -0.000018362519 -388.876223952543 -0.000035673046 -388.876283909416 -0.000059956873 -388.876314479465 -0.000030570050 -388.876318112444 -0.000003632979 -388.876319525484 -0.000001413040 -388.876359479399 -0.000039953915 -388.876359716866 -0.000000237467 -388.876359723428 -0.000000006562 -388.876359726294 -0.000000002865 -388.876359726935 -0.000000000642 -388.876359727100 -0.000000000164 -388.876359727170 -0.000000000070 -388.876359727183 -0.000000000013 -388.876359727190 -0.000000000008 -388.876359727193 -0.000000000003 -388.876359727 29 0.0000 3.843313826755e+02 -1.860355444347e+03 6.060840734701e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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 -388.704864809822 -388.764129956929 -0.059265147107 -388.844799077320 -0.080669120390 -388.864270195369 -0.019471118050 -388.869591265956 -0.005321070586 -388.873946131667 -0.004354865712 -388.875390999193 -0.001444867526 -388.876046083293 -0.000655084100 -388.876490135710 -0.000444052417 -388.876679207413 -0.000189071703 -388.876845208889 -0.000166001476 -388.876909000970 -0.000063792081 -388.876929031909 -0.000020030939 -388.876942026111 -0.000012994201 -388.876965596173 -0.000023570062 -388.877015005450 -0.000049409277 -388.877056696036 -0.000041690585 -388.877063051811 -0.000006355776 -388.877068201955 -0.000005150143 -388.877068343451 -0.000000141496 -388.877110164770 -0.000041821319 -388.877110385615 -0.000000220845 -388.877110390371 -0.000000004756 -388.877110391618 -0.000000001247 -388.877110391853 -0.000000000235 -388.877110391929 -0.000000000076 -388.877110391958 -0.000000000028 -388.877110391967 -0.000000000009 -388.877110391975 -0.000000000008 -388.877110392 29 0.0000 3.843093290135e+02 -1.858677223722e+03 6.052572338559e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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 -388.707044404347 -388.765919248168 -0.058874843821 -388.845898001180 -0.079978753012 -388.865003023625 -0.019105022445 -388.870265049685 -0.005262026061 -388.874527131718 -0.004262082033 -388.875939865584 -0.001412733866 -388.876672706251 -0.000732840667 -388.877161295890 -0.000488589639 -388.877369046496 -0.000207750605 -388.877548023303 -0.000178976807 -388.877617574676 -0.000069551374 -388.877641197487 -0.000023622811 -388.877656955182 -0.000015757695 -388.877687097371 -0.000030142189 -388.877744154890 -0.000057057520 -388.877782199455 -0.000038044565 -388.877786652995 -0.000004453540 -388.877789127951 -0.000002474956 -388.877821702923 -0.000032574972 -388.877821927979 -0.000000225056 -388.877821933807 -0.000000005828 -388.877821935723 -0.000000001916 -388.877821936178 -0.000000000455 -388.877821936371 -0.000000000193 -388.877821936486 -0.000000000115 -388.877821936529 -0.000000000043 -388.877821936551 -0.000000000022 -388.877821936570 -0.000000000018 -388.877821936603 -0.000000000033 -388.877821936654 -0.000000000051 -388.877821936734 -0.000000000080 -388.877821936776 -0.000000000042 -388.877821936786 -0.000000000011 -388.877821936787 -0.000000000001 -388.877821936794 -0.000000000007 -388.877821937 36 0.0000 3.843113132871e+02 -1.857257116241e+03 6.045460133628e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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 -388.705357879360 -388.764890739701 -0.059532860341 -388.845822527991 -0.080931788290 -388.865582611766 -0.019760083775 -388.870939846549 -0.005357234782 -388.875354241453 -0.004414394904 -388.876869286610 -0.001515045157 -388.877465918536 -0.000596631926 -388.877873952857 -0.000408034321 -388.878052262409 -0.000178309552 -388.878212413122 -0.000160150714 -388.878273615345 -0.000061202223 -388.878290575561 -0.000016960216 -388.878300924828 -0.000010349267 -388.878319282015 -0.000018357187 -388.878360997489 -0.000041715474 -388.878408153863 -0.000047156375 -388.878415197081 -0.000007043217 -388.878421168177 -0.000005971096 -388.878421305739 -0.000000137562 -388.878455347911 -0.000034042172 -388.878455532309 -0.000000184398 -388.878455536090 -0.000000003781 -388.878455537206 -0.000000001116 -388.878455537433 -0.000000000227 -388.878455537506 -0.000000000073 -388.878455537538 -0.000000000032 -388.878455537550 -0.000000000012 -388.878455537556 -0.000000000007 -388.878455538 29 0.0000 3.842942186342e+02 -1.855553783472e+03 6.037036406415e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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 -388.708760137506 -388.767512185202 -0.058752047696 -388.847304676222 -0.079792491020 -388.866162689639 -0.018858013417 -388.871417771261 -0.005255081622 -388.875643683373 -0.004225912112 -388.877076348786 -0.001432665412 -388.877809904271 -0.000733555485 -388.878307946964 -0.000498042693 -388.878521666538 -0.000213719574 -388.878706632023 -0.000184965485 -388.878778971432 -0.000072339410 -388.878803432670 -0.000024461237 -388.878819850967 -0.000016418297 -388.878852527549 -0.000032676582 -388.878905131681 -0.000052604132 -388.878936356774 -0.000031225093 -388.878940798785 -0.000004442010 -388.878943209543 -0.000002410759 -388.878977494256 -0.000034284712 -388.878977694085 -0.000000199830 -388.878977700034 -0.000000005949 -388.878977701345 -0.000000001311 -388.878977701712 -0.000000000367 -388.878977701857 -0.000000000144 -388.878977701923 -0.000000000066 -388.878977701945 -0.000000000023 -388.878977701953 -0.000000000008 -388.878977701957 -0.000000000004 -388.878977701960 -0.000000000003 -388.878977701966 -0.000000000006 -388.878977701986 -0.000000000020 -388.878977701996 -0.000000000010 -388.878977702001 -0.000000000005 -388.878977701998 0.000000000003 -388.878977702000 -0.000000000002 -388.878977702 36 0.0000 3.843032965744e+02 -1.854322975087e+03 6.030828570394e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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 -388.705585419467 -388.765192623369 -0.059607203902 -388.845995908891 -0.080803285522 -388.866522687714 -0.020526778823 -388.871944015862 -0.005421328148 -388.876462941356 -0.004518925494 -388.878073873080 -0.001610931724 -388.878638305330 -0.000564432250 -388.878899562079 -0.000261256749 -388.879041278505 -0.000141716426 -388.879180949363 -0.000139670858 -388.879236728623 -0.000055779260 -388.879250534746 -0.000013806124 -388.879257599972 -0.000007065226 -388.879270299568 -0.000012699596 -388.879299239451 -0.000028939883 -388.879342550015 -0.000043310564 -388.879352394233 -0.000009844218 -388.879364056335 -0.000011662101 -388.879365709176 -0.000001652841 -388.879403182337 -0.000037473161 -388.879403417268 -0.000000234931 -388.879403423971 -0.000000006703 -388.879403425549 -0.000000001578 -388.879403425801 -0.000000000251 -388.879403425887 -0.000000000087 -388.879403425928 -0.000000000041 -388.879403425960 -0.000000000033 -388.879403425994 -0.000000000033 -388.879403426023 -0.000000000030 -388.879403426059 -0.000000000036 -388.879403426149 -0.000000000090 -388.879403426341 -0.000000000192 -388.879403426456 -0.000000000115 -388.879403426484 -0.000000000027 -388.879403426494 -0.000000000010 -388.879403426499 -0.000000000006 -388.879403426497 0.000000000002 -388.879403426498 -0.000000000001 -388.879403426 39 -0.0000 3.842649392718e+02 -1.852499567460e+03 6.021917724345e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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 -388.708792554524 -388.767861256474 -0.059068701950 -388.848045726914 -0.080184470440 -388.867109047309 -0.019063320394 -388.872389084345 -0.005280037036 -388.876674913420 -0.004285829075 -388.878173123452 -0.001498210033 -388.878831564392 -0.000658440940 -388.879296415828 -0.000464851436 -388.879500721672 -0.000204305844 -388.879682068612 -0.000181346939 -388.879753316804 -0.000071248193 -388.879774990197 -0.000021673393 -388.879789056376 -0.000014066179 -388.879817371010 -0.000028314633 -388.879867935664 -0.000050564655 -388.879904519365 -0.000036583701 -388.879908327920 -0.000003808555 -388.879910683723 -0.000002355802 -388.879937487182 -0.000026803460 -388.879937718891 -0.000000231709 -388.879937726040 -0.000000007149 -388.879937727339 -0.000000001299 -388.879937727748 -0.000000000409 -388.879937727907 -0.000000000159 -388.879937727989 -0.000000000082 -388.879937728017 -0.000000000028 -388.879937728025 -0.000000000009 -388.879937728040 -0.000000000014 -388.879937728046 -0.000000000006 -388.879937728068 -0.000000000022 -388.879937728100 -0.000000000032 -388.879937728124 -0.000000000024 -388.879937728135 -0.000000000011 -388.879937728140 -0.000000000005 -388.879937728139 0.000000000000 -388.879937728 36 0.0000 3.842883535597e+02 -1.851576599701e+03 6.017180578996e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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 -388.728592059689 -388.768006354086 -0.039414294397 -388.813391461474 -0.045385107388 -388.822094150098 -0.008702688624 -388.823174074475 -0.001079924377 -388.823784706731 -0.000610632256 -388.823916830193 -0.000132123462 -388.823966097529 -0.000049267336 -388.823999101878 -0.000033004349 -388.824018646471 -0.000019544593 -388.824026961728 -0.000008315258 -388.824031796924 -0.000004835196 -388.824033092695 -0.000001295771 -388.824097893183 -0.000064800487 -388.824098163102 -0.000000269919 -388.824098192737 -0.000000029636 -388.824098205778 -0.000000013041 -388.824098218516 -0.000000012738 -388.824098225769 -0.000000007253 -388.824098230733 -0.000000004964 -388.824098232651 -0.000000001917 -388.824098233610 -0.000000000959 -388.824098234114 -0.000000000504 -388.824098234210 -0.000000000096 -388.824098234231 -0.000000000020 -388.824098234236 -0.000000000006 -388.824098234 26 0.7953 3.841744347716e+02 -1.875821704887e+03 6.140526530445e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 0.7953 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -388.735437107163 -388.774553375146 -0.039116267983 -388.818270003484 -0.043716628338 -388.827908616964 -0.009638613479 -388.828847481848 -0.000938864885 -388.829323980297 -0.000476498449 -388.829425657119 -0.000101676822 -388.829472407572 -0.000046750452 -388.829508494279 -0.000036086707 -388.829532646372 -0.000024152093 -388.829542189223 -0.000009542851 -388.829546049513 -0.000003860289 -388.829618767761 -0.000072718248 -388.829619158439 -0.000000390678 -388.829619239094 -0.000000080655 -388.829619288310 -0.000000049215 -388.829619346004 -0.000000057694 -388.829619372907 -0.000000026903 -388.829619386144 -0.000000013237 -388.829619390183 -0.000000004039 -388.829619393047 -0.000000002864 -388.829619394177 -0.000000001131 -388.829619394343 -0.000000000166 -388.829619394362 -0.000000000019 -388.829619394361 0.000000000001 -388.829619394 25 0.8845 3.841814251672e+02 -1.875545759588e+03 6.139147142960e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 0.8845 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -388.742679184344 -388.781887890543 -0.039208706199 -388.824782209726 -0.042894319182 -388.835923324486 -0.011141114760 -388.836854332537 -0.000931008052 -388.837323272836 -0.000468940298 -388.837426367322 -0.000103094486 -388.837476521846 -0.000050154524 -388.837514454802 -0.000037932956 -388.837537764992 -0.000023310190 -388.837547200222 -0.000009435230 -388.837551159833 -0.000003959611 -388.837617860946 -0.000066701113 -388.837618293984 -0.000000433039 -388.837618389349 -0.000000095364 -388.837618436065 -0.000000046716 -388.837618503581 -0.000000067517 -388.837618533440 -0.000000029858 -388.837618547498 -0.000000014058 -388.837618551997 -0.000000004499 -388.837618554328 -0.000000002331 -388.837618555386 -0.000000001059 -388.837618555517 -0.000000000131 -388.837618555534 -0.000000000017 -388.837618555541 -0.000000000007 -388.837618556 25 0.9365 3.841867941380e+02 -1.875369628918e+03 6.138207408614e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 0.9365 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -388.750121805798 -388.789655651109 -0.039533845312 -388.833932087458 -0.044276436349 -388.845162316415 -0.011230228957 -388.846130250347 -0.000967933932 -388.846629279064 -0.000499028716 -388.846734904601 -0.000105625538 -388.846785755594 -0.000050850992 -388.846822201324 -0.000036445731 -388.846844183014 -0.000021981689 -388.846853851032 -0.000009668018 -388.846857896246 -0.000004045214 -388.846922919953 -0.000065023708 -388.846923354045 -0.000000434092 -388.846923454232 -0.000000100187 -388.846923499925 -0.000000045693 -388.846923571172 -0.000000071247 -388.846923603760 -0.000000032588 -388.846923618506 -0.000000014746 -388.846923622955 -0.000000004450 -388.846923625283 -0.000000002328 -388.846923626203 -0.000000000920 -388.846923626292 -0.000000000089 -388.846923626301 -0.000000000008 -388.846923626 24 0.9666 3.841878469619e+02 -1.875278438806e+03 6.137674160199e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 0.9666 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -388.757605394245 -388.797558950341 -0.039953556095 -388.843323042170 -0.045764091829 -388.854761693288 -0.011438651118 -388.855787492836 -0.001025799548 -388.856309342529 -0.000521849692 -388.856412072382 -0.000102729854 -388.856461201635 -0.000049129253 -388.856495741776 -0.000034540141 -388.856516827456 -0.000021085680 -388.856526505349 -0.000009677893 -388.856530438576 -0.000003933227 -388.856578849471 -0.000048410895 -388.856579466829 -0.000000617359 -388.856579595112 -0.000000128283 -388.856579652881 -0.000000057768 -388.856579727279 -0.000000074398 -388.856579764657 -0.000000037378 -388.856579783333 -0.000000018676 -388.856579790263 -0.000000006930 -388.856579793367 -0.000000003104 -388.856579794749 -0.000000001381 -388.856579794998 -0.000000000249 -388.856579795052 -0.000000000054 -388.856579795053 -0.000000000001 -388.856579795 25 0.9848 3.841872827006e+02 -1.875279619893e+03 6.137589055372e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 0.9848 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -388.765052097436 -388.805357526098 -0.040305428662 -388.852588543666 -0.047231017568 -388.864031526995 -0.011442983329 -388.865105178656 -0.001073651661 -388.865631375570 -0.000526196914 -388.865727552363 -0.000096176793 -388.865774414577 -0.000046862214 -388.865807507543 -0.000033092966 -388.865828103841 -0.000020596298 -388.865837726629 -0.000009622788 -388.865841454328 -0.000003727698 -388.865880944437 -0.000039490110 -388.865881364089 -0.000000419652 -388.865881472740 -0.000000108651 -388.865881523426 -0.000000050685 -388.865881605264 -0.000000081839 -388.865881633372 -0.000000028108 -388.865881646256 -0.000000012884 -388.865881650878 -0.000000004622 -388.865881653008 -0.000000002130 -388.865881653721 -0.000000000713 -388.865881653813 -0.000000000091 -388.865881653824 -0.000000000011 -388.865881653827 -0.000000000004 -388.865881654 25 0.9961 3.841882819615e+02 -1.875384226421e+03 6.138000395747e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 0.9961 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -388.772391848382 -388.812950813240 -0.040558964858 -388.861365339996 -0.048414526756 -388.872538125743 -0.011172785747 -388.873628884949 -0.001090759206 -388.874140556399 -0.000511671450 -388.874229098677 -0.000088542278 -388.874273682208 -0.000044583531 -388.874305864756 -0.000032182548 -388.874326000687 -0.000020135931 -388.874335374815 -0.000009374128 -388.874338722216 -0.000003347402 -388.874380659201 -0.000041936985 -388.874381106141 -0.000000446940 -388.874381211151 -0.000000105010 -388.874381258964 -0.000000047814 -388.874381333249 -0.000000074285 -388.874381362377 -0.000000029127 -388.874381373325 -0.000000010948 -388.874381377586 -0.000000004261 -388.874381379634 -0.000000002049 -388.874381380324 -0.000000000690 -388.874381380433 -0.000000000108 -388.874381380444 -0.000000000012 -388.874381380444 0.000000000000 -388.874381380 25 1.0034 3.841940830182e+02 -1.875596851652e+03 6.138920528453e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 1.0034 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -388.779269336384 -388.819999301114 -0.040729964730 -388.869299902248 -0.049300601134 -388.879992060196 -0.010692157948 -388.881069560633 -0.001077500437 -388.881556879537 -0.000487318905 -388.881638615873 -0.000081736336 -388.881681309320 -0.000042693447 -388.881713020238 -0.000031710918 -388.881732824376 -0.000019804137 -388.881741699555 -0.000008875180 -388.881744694957 -0.000002995402 -388.881774503825 -0.000029808868 -388.881774923978 -0.000000420153 -388.881775021181 -0.000000097203 -388.881775065476 -0.000000044295 -388.881775137376 -0.000000071900 -388.881775163309 -0.000000025933 -388.881775173325 -0.000000010016 -388.881775177158 -0.000000003834 -388.881775179181 -0.000000002023 -388.881775179859 -0.000000000677 -388.881775179947 -0.000000000088 -388.881775179956 -0.000000000009 -388.881775179964 -0.000000000008 -388.881775180 25 1.0083 3.842072882273e+02 -1.875914443118e+03 6.140323247219e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 1.0083 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -388.785403532494 -388.826248045712 -0.040844513218 -388.876183430081 -0.049935384369 -388.886254447823 -0.010071017743 -388.887301623751 -0.001047175927 -388.887762052464 -0.000460428713 -388.887838085821 -0.000076033357 -388.887879306670 -0.000041220849 -388.887910893434 -0.000031586764 -388.887930410581 -0.000019517147 -388.887938634426 -0.000008223844 -388.887941298622 -0.000002664196 -388.887958164962 -0.000016866340 -388.887958561851 -0.000000396889 -388.887958647907 -0.000000086056 -388.887958686212 -0.000000038305 -388.887958747843 -0.000000061631 -388.887958772226 -0.000000024383 -388.887958779280 -0.000000007053 -388.887958782355 -0.000000003076 -388.887958783620 -0.000000001265 -388.887958784084 -0.000000000463 -388.887958784168 -0.000000000084 -388.887958784178 -0.000000000010 -388.887958784172 0.000000000006 -388.887958784 25 1.0116 3.842287885386e+02 -1.876318296346e+03 6.142113388770e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 1.0116 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -388.790920122087 -388.831811376052 -0.040891253966 -388.882028635977 -0.050217259925 -388.891380074567 -0.009351438590 -388.892381444190 -0.001001369623 -388.892813704447 -0.000432260257 -388.892885101503 -0.000071397056 -388.892925278966 -0.000040177463 -388.892956819517 -0.000031540551 -388.892975837838 -0.000019018321 -388.892983305430 -0.000007467592 -388.892985673765 -0.000002368335 -388.893004292642 -0.000018618877 -388.893004668183 -0.000000375542 -388.893004745698 -0.000000077515 -388.893004779700 -0.000000034002 -388.893004831942 -0.000000052242 -388.893004852996 -0.000000021054 -388.893004860465 -0.000000007469 -388.893004863539 -0.000000003074 -388.893004864897 -0.000000001358 -388.893004865396 -0.000000000499 -388.893004865495 -0.000000000099 -388.893004865508 -0.000000000013 -388.893004865509 -0.000000000002 -388.893004866 25 1.0137 3.842569669222e+02 -1.876752468176e+03 6.144024370617e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 1.0137 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -388.795764966909 -388.836658018468 -0.040893051559 -388.886900552965 -0.050242534497 -388.895544355720 -0.008643802755 -388.896491234110 -0.000946878390 -388.896896279463 -0.000405045353 -388.896964236769 -0.000067957306 -388.897003799340 -0.000039562572 -388.897035254124 -0.000031454783 -388.897053683370 -0.000018429247 -388.897060536763 -0.000006853393 -388.897062743503 -0.000002206740 -388.897081912139 -0.000019168636 -388.897082291546 -0.000000379406 -388.897082363880 -0.000000072334 -388.897082394285 -0.000000030405 -388.897082438278 -0.000000043993 -388.897082457522 -0.000000019244 -388.897082464190 -0.000000006667 -388.897082466899 -0.000000002710 -388.897082467996 -0.000000001097 -388.897082468414 -0.000000000418 -388.897082468514 -0.000000000100 -388.897082468531 -0.000000000016 -388.897082468532 -0.000000000002 -388.897082469 25 1.0152 3.842868570572e+02 -1.877119266748e+03 6.145596959061e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 1.0152 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -388.800007948615 -388.840852112147 -0.040844163532 -388.890892860476 -0.050040748330 -388.898932677170 -0.008039816694 -388.899824867774 -0.000892190603 -388.900205057811 -0.000380190037 -388.900270459730 -0.000065401920 -388.900309682912 -0.000039223181 -388.900340893686 -0.000031210774 -388.900358664930 -0.000017771244 -388.900365042727 -0.000006377797 -388.900367121795 -0.000002079068 -388.900386052995 -0.000018931200 -388.900386411168 -0.000000358173 -388.900386476171 -0.000000065003 -388.900386503377 -0.000000027206 -388.900386542199 -0.000000038822 -388.900386559521 -0.000000017322 -388.900386565826 -0.000000006305 -388.900386568262 -0.000000002436 -388.900386569301 -0.000000001039 -388.900386569690 -0.000000000389 -388.900386569780 -0.000000000090 -388.900386569798 -0.000000000018 -388.900386569799 -0.000000000001 -388.900386570 25 1.0163 3.843136030522e+02 -1.877329986496e+03 6.146414594026e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 1.0163 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -388.803965626607 -388.844660731593 -0.040695104986 -388.894162779203 -0.049502047610 -388.901705193565 -0.007542414362 -388.902540155954 -0.000834962388 -388.902896370184 -0.000356214230 -388.902959852526 -0.000063482342 -388.902998998853 -0.000039146327 -388.903030005261 -0.000031006408 -388.903047105455 -0.000017100194 -388.903053077493 -0.000005972039 -388.903055096476 -0.000002018982 -388.903068428293 -0.000013331817 -388.903068793801 -0.000000365508 -388.903068856387 -0.000000062586 -388.903068882063 -0.000000025676 -388.903068916401 -0.000000034338 -388.903068932105 -0.000000015704 -388.903068939434 -0.000000007329 -388.903068941969 -0.000000002535 -388.903068943012 -0.000000001043 -388.903068943429 -0.000000000416 -388.903068943526 -0.000000000097 -388.903068943547 -0.000000000021 -388.903068943549 -0.000000000003 -388.903068944 25 1.0173 3.843319462813e+02 -1.877301667290e+03 6.146089648879e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 1.0173 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -388.807677273401 -388.848109781592 -0.040432508191 -388.896758706984 -0.048648925392 -388.903949424107 -0.007190717124 -388.904733443497 -0.000784019389 -388.905068309055 -0.000334865558 -388.905130487005 -0.000062177950 -388.905169711738 -0.000039224733 -388.905200492633 -0.000030780895 -388.905216929169 -0.000016436536 -388.905222565929 -0.000005636760 -388.905224536353 -0.000001970423 -388.905237584683 -0.000013048330 -388.905237944858 -0.000000360175 -388.905238003539 -0.000000058681 -388.905238026534 -0.000000022995 -388.905238056065 -0.000000029532 -388.905238071288 -0.000000015222 -388.905238076891 -0.000000005603 -388.905238079041 -0.000000002150 -388.905238079786 -0.000000000745 -388.905238080121 -0.000000000335 -388.905238080206 -0.000000000085 -388.905238080219 -0.000000000013 -388.905238080222 -0.000000000003 -388.905238080 25 1.0181 3.843411484491e+02 -1.877008639346e+03 6.144498952763e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 1.0181 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -388.811318781456 -388.851361246082 -0.040042464626 -388.898839357583 -0.047478111501 -388.905759238060 -0.006919880477 -388.906491906903 -0.000732668843 -388.906807126943 -0.000315220039 -388.906868301377 -0.000061174435 -388.906907601944 -0.000039300567 -388.906938188405 -0.000030586462 -388.906953939961 -0.000015751556 -388.906959280094 -0.000005340133 -388.906961179945 -0.000001899851 -388.906972706861 -0.000011526915 -388.906973007735 -0.000000300874 -388.906973059933 -0.000000052198 -388.906973081455 -0.000000021522 -388.906973110469 -0.000000029014 -388.906973124157 -0.000000013688 -388.906973129750 -0.000000005593 -388.906973131765 -0.000000002015 -388.906973132552 -0.000000000786 -388.906973132873 -0.000000000322 -388.906973132954 -0.000000000081 -388.906973132976 -0.000000000022 -388.906973132973 0.000000000003 -388.906973133 25 1.0189 3.843460785951e+02 -1.876512198998e+03 6.141922542254e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 1.0189 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -388.813323189315 -388.853144958566 -0.039821769251 -388.900142762102 -0.046997803535 -388.906990922193 -0.006848160091 -388.907709953459 -0.000719031266 -388.908019394433 -0.000309440974 -388.908080977964 -0.000061583531 -388.908120881684 -0.000039903720 -388.908151145795 -0.000030264111 -388.908166529228 -0.000015383433 -388.908171700222 -0.000005170994 -388.908173503510 -0.000001803288 -388.908188947767 -0.000015444257 -388.908189246357 -0.000000298590 -388.908189298065 -0.000000051708 -388.908189319498 -0.000000021433 -388.908189348235 -0.000000028737 -388.908189362162 -0.000000013927 -388.908189367319 -0.000000005157 -388.908189369261 -0.000000001941 -388.908189369981 -0.000000000721 -388.908189370272 -0.000000000290 -388.908189370353 -0.000000000081 -388.908189370366 -0.000000000013 -388.908189370370 -0.000000000004 -388.908189370 25 1.0197 3.843267452928e+02 -1.875686827947e+03 6.137856542913e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 1.0197 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -388.817203228738 -388.856369031688 -0.039165802950 -388.901430330287 -0.045061298598 -388.908157386428 -0.006727056142 -388.908821785186 -0.000664398758 -388.909112589588 -0.000290804402 -388.909172854553 -0.000060264965 -388.909212336087 -0.000039481534 -388.909242624030 -0.000030287943 -388.909257232568 -0.000014608538 -388.909262056514 -0.000004823946 -388.909263742052 -0.000001685538 -388.909268643722 -0.000004901670 -388.909268938873 -0.000000295150 -388.909268987967 -0.000000049095 -388.909269008169 -0.000000020201 -388.909269034282 -0.000000026113 -388.909269046891 -0.000000012610 -388.909269052783 -0.000000005892 -388.909269054935 -0.000000002152 -388.909269055667 -0.000000000732 -388.909269055962 -0.000000000295 -388.909269056034 -0.000000000073 -388.909269056048 -0.000000000013 -388.909269056051 -0.000000000003 -388.909269056 25 1.0201 3.843478597041e+02 -1.875237103386e+03 6.135459766175e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 1.0201 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -388.815114327626 -388.855079187302 -0.039964859676 -388.902214804676 -0.047135617373 -388.909199175903 -0.006984371227 -388.909927375887 -0.000728199984 -388.910237937156 -0.000310561269 -388.910300290909 -0.000062353752 -388.910340692438 -0.000040401529 -388.910370909047 -0.000030216609 -388.910385969016 -0.000015059969 -388.910390887266 -0.000004918249 -388.910392593000 -0.000001705734 -388.910397750938 -0.000005157938 -388.910398047068 -0.000000296130 -388.910398098758 -0.000000051691 -388.910398120476 -0.000000021718 -388.910398148943 -0.000000028467 -388.910398162685 -0.000000013742 -388.910398169071 -0.000000006387 -388.910398171291 -0.000000002219 -388.910398172048 -0.000000000758 -388.910398172358 -0.000000000310 -388.910398172431 -0.000000000073 -388.910398172444 -0.000000000013 -388.910398172444 0.000000000000 -388.910398172 25 1.0207 3.843123096947e+02 -1.874277444877e+03 6.130842307069e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 1.0207 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -388.817301163786 -388.856927337322 -0.039626173536 -388.903129741654 -0.046202404333 -388.910097426578 -0.006967684924 -388.910806543018 -0.000709116440 -388.911110473166 -0.000303930148 -388.911172256393 -0.000061783227 -388.911212358838 -0.000040102444 -388.911242427756 -0.000030068918 -388.911257071177 -0.000014643421 -388.911261860936 -0.000004789759 -388.911263521853 -0.000001660917 -388.911261071240 0.000002450613 -388.911261377523 -0.000000306283 -388.911261428180 -0.000000050657 -388.911261449177 -0.000000020996 -388.911261476563 -0.000000027386 -388.911261489956 -0.000000013394 -388.911261497075 -0.000000007119 -388.911261499294 -0.000000002220 -388.911261500061 -0.000000000766 -388.911261500369 -0.000000000308 -388.911261500440 -0.000000000072 -388.911261500452 -0.000000000012 -388.911261500452 -0.000000000000 -388.911261500 25 1.0212 3.843168226904e+02 -1.873611881554e+03 6.127471494337e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 1.0212 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -388.815772835502 -388.855983890575 -0.040211055073 -388.903582178680 -0.047598288105 -388.910866325285 -0.007284146605 -388.911626818043 -0.000760492758 -388.911946894835 -0.000320076792 -388.912010701472 -0.000063806637 -388.912051883450 -0.000041181978 -388.912082258095 -0.000030374644 -388.912097246925 -0.000014988831 -388.912102041863 -0.000004794938 -388.912103733267 -0.000001691404 -388.912095403085 0.000008330182 -388.912095706629 -0.000000303544 -388.912095759339 -0.000000052710 -388.912095781692 -0.000000022352 -388.912095812778 -0.000000031086 -388.912095827833 -0.000000015055 -388.912095833886 -0.000000006054 -388.912095835939 -0.000000002053 -388.912095836733 -0.000000000794 -388.912095837039 -0.000000000306 -388.912095837114 -0.000000000075 -388.912095837123 -0.000000000009 -388.912095837121 0.000000000003 -388.912095837 25 1.0219 3.842956772836e+02 -1.872726894776e+03 6.123155781881e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 1.0219 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -388.815678750674 -388.856074917515 -0.040396166841 -388.904258351951 -0.048183434436 -388.911608746846 -0.007350394894 -388.912390988501 -0.000782241656 -388.912718188696 -0.000327200195 -388.912782458646 -0.000064269950 -388.912823601793 -0.000041143147 -388.912854064870 -0.000030463077 -388.912869093192 -0.000015028322 -388.912873849038 -0.000004755847 -388.912875521921 -0.000001672882 -388.912864839466 0.000010682455 -388.912865139054 -0.000000299589 -388.912865191870 -0.000000052816 -388.912865214464 -0.000000022594 -388.912865246199 -0.000000031735 -388.912865261022 -0.000000014823 -388.912865267537 -0.000000006515 -388.912865269598 -0.000000002061 -388.912865270392 -0.000000000793 -388.912865270697 -0.000000000305 -388.912865270769 -0.000000000072 -388.912865270784 -0.000000000015 -388.912865271 24 1.0223 3.842872476996e+02 -1.872078841033e+03 6.119943139653e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 1.0223 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -388.815498748484 -388.856101190829 -0.040602442346 -388.904646238289 -0.048545047460 -388.912254256211 -0.007608017921 -388.913060179329 -0.000805923118 -388.913393488063 -0.000333308734 -388.913458882742 -0.000065394680 -388.913500774607 -0.000041891865 -388.913531231294 -0.000030456687 -388.913546199487 -0.000014968193 -388.913550859227 -0.000004659741 -388.913552468208 -0.000001608980 -388.913546728368 0.000005739840 -388.913547014138 -0.000000285771 -388.913547067608 -0.000000053469 -388.913547091149 -0.000000023542 -388.913547125617 -0.000000034468 -388.913547141004 -0.000000015386 -388.913547147501 -0.000000006497 -388.913547149522 -0.000000002021 -388.913547150342 -0.000000000819 -388.913547150648 -0.000000000306 -388.913547150724 -0.000000000077 -388.913547150737 -0.000000000013 -388.913547151 24 1.0228 3.842797983178e+02 -1.871253632434e+03 6.115851338377e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 1.0228 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -388.815385755701 -388.856106463342 -0.040720707641 -388.905222240655 -0.049115777313 -388.912798734209 -0.007576493555 -388.913622664001 -0.000823929792 -388.913962291008 -0.000339627007 -388.914028209655 -0.000065918646 -388.914070128091 -0.000041918437 -388.914101100299 -0.000030972208 -388.914116217099 -0.000015116800 -388.914120852578 -0.000004635479 -388.914122474800 -0.000001622222 -388.914126812377 -0.000004337577 -388.914127102684 -0.000000290307 -388.914127157768 -0.000000055084 -388.914127181980 -0.000000024212 -388.914127216207 -0.000000034227 -388.914127231420 -0.000000015213 -388.914127238992 -0.000000007572 -388.914127241210 -0.000000002218 -388.914127242057 -0.000000000847 -388.914127242367 -0.000000000310 -388.914127242455 -0.000000000088 -388.914127242462 -0.000000000008 -388.914127242 24 1.0233 3.842678113354e+02 -1.870811558001e+03 6.113665579932e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 1.0233 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -388.813681209496 -388.854940402424 -0.041259192928 -388.905287859268 -0.050347456844 -388.913274854624 -0.007986995356 -388.914153864297 -0.000879009673 -388.914509094431 -0.000355230135 -388.914576810049 -0.000067715617 -388.914619732493 -0.000042922444 -388.914650581973 -0.000030849480 -388.914665874112 -0.000015292139 -388.914670496368 -0.000004622255 -388.914672064843 -0.000001568475 -388.914694470016 -0.000022405174 -388.914694763886 -0.000000293869 -388.914694821654 -0.000000057768 -388.914694847506 -0.000000025851 -388.914694885404 -0.000000037898 -388.914694903105 -0.000000017701 -388.914694909235 -0.000000006130 -388.914694911117 -0.000000001882 -388.914694911906 -0.000000000790 -388.914694912202 -0.000000000296 -388.914694912287 -0.000000000085 -388.914694912299 -0.000000000012 -388.914694912 24 1.0235 3.842658303470e+02 -1.870155238651e+03 6.110405969859e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 1.0235 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -388.815984696685 -388.856778922175 -0.040794225490 -388.906128837653 -0.049349915478 -388.913849065956 -0.007720228303 -388.914691000140 -0.000841934184 -388.915035373780 -0.000344373640 -388.915102319063 -0.000066945283 -388.915144870605 -0.000042551542 -388.915176163049 -0.000031292444 -388.915191104048 -0.000014940999 -388.915195518380 -0.000004414332 -388.915197036621 -0.000001518242 -388.915230367533 -0.000033330911 -388.915230664047 -0.000000296514 -388.915230720257 -0.000000056211 -388.915230745209 -0.000000024952 -388.915230780807 -0.000000035598 -388.915230797957 -0.000000017150 -388.915230804404 -0.000000006447 -388.915230806336 -0.000000001933 -388.915230807112 -0.000000000776 -388.915230807388 -0.000000000276 -388.915230807482 -0.000000000094 -388.915230807492 -0.000000000010 -388.915230807 24 1.0240 3.842564482993e+02 -1.869808791249e+03 6.108669997409e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221123470 LenY= 3221074629 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. 1.0240 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 0.000 121.660 1.553 119.198 1.535 0.214 90.234 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 C C C C H C C H H H H H C C C H H C H H H H H H 13 13 13 13 1 13 13 1 1 1 1 1 13 13 13 1 1 13 1 1 1 1 1 1 -0.00211 -0.04922 -0.49448 0.00824 -0.00206 0.01661 -0.05985 -0.00035 -0.00174 -0.01482 0.00389 0.00015 -0.00399 0.20302 0.07280 0.00151 0.00127 -0.04218 -0.01360 -0.01342 -0.00085 -0.00052 0.01216 0.00226 -1.18505 -27.66886 -277.94231 4.63110 -4.61119 9.33813 -33.64070 -0.78425 -3.88379 -33.12960 8.68909 0.32412 -2.24128 114.11944 40.91856 3.38406 2.83793 -23.70909 -30.40388 -29.99147 -1.90534 -1.16719 27.16889 5.05224 -0.42286 -9.87294 -99.17673 1.65249 -1.64539 3.33208 -12.00384 -0.27984 -1.38583 -11.82146 3.10048 0.11565 -0.79974 40.72065 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