Gaussian 16 2-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 36 36 (5D, 7F) def2SVP 168.14979999999997 0 1 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;26;29;5;6;9;10;12;13;15;16;17;18;19;20;25;27;28;30;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3362,-.2648,-.1207;-.7964,-1.6355,-.4715;-.8077,.8238,.2527;-2.2239,-1.9095,.0112;-.7412,-1.7552,-1.5689;-.1129,-2.3942,-.0546;-1.7573,1.8671,.6275;-3.3274,-.9867,-.5439;-2.4678,-2.9491,-.2631;-2.2383,-1.8756,1.1139;-3.1325,1.6052,-.0123;-1.8584,1.8912,1.7266;-1.401,2.8683,.3305;-3.767,.2394,.2904;-3.056,-.6585,-1.5631;-4.2252,-1.6117,-.6722;-3.8169,2.3971,.3349;-3.0465,1.73,-1.1051;-3.6553,.0124,1.3659;-4.8503,.3608,.131;1.6969,-.2602,-.3667;2.108,-.755,1.0251;3.775,-.1878,-.4573;1.9703,1.2119,-.6582;1.5752,-.973,-1.1844;3.6258,-.907,.8603;1.8203,.0034,1.7717;1.5986,-1.688,1.3099;3.4961,1.2948,-.4889;4.3516,-.6442,-1.2687;1.6541,1.4562,-1.6832;1.3838,1.8518,.0284;3.9102,-1.9646,.7569;4.2323,-.4814,1.6829;3.8028,1.8007,.4445;3.9986,1.8094,-1.3201; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9716012.1.houk_pod_xgold.q/Gau-27784.inp" -scrdir="/work/9716012.1.houk_pod_xgold.q/" nproc=12 mem=24GB #p uwb97xd guess=(mix,always) def2svp irc=(LQA,calcfc,maxpoints=25) 1/10=4,18=10,26=3,38=1,42=25,44=3,45=2,172=1/1,23 2/12=2,17=6,18=5,29=1,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/10=4,18=10,26=3,42=25,44=3,45=2/23(2) 2/29=1/2 99/5=20/99 2/29=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 7/10=1,25=1/1,2,3,16 1/18=10,26=3,42=25,44=3,45=2/23(-8) 2/29=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/5=20,9=1/99 G-TS-cyclooctyne-fo-2_00_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 25 26 27 28 29 30 31 32 33 34 35 36 12 12 12 12 1 1 12 12 1 1 12 1 1 12 1 1 1 1 1 1 12 12 12 12 1 12 1 1 12 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 1 1 0 1 1 0 1 1 1 1 1 1 0 0 0 0 1 0 1 1 0 1 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 -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 36 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. -10.29217 -10.29161 -10.29081 -10.28924 -10.28680 -10.28658 -10.28565 -10.28445 -10.27323 -0.93948 -0.91203 -0.87407 -0.85026 -0.83313 -0.79242 -0.76062 -0.75881 -0.68999 -0.68362 -0.67463 -0.65433 -0.59376 -0.58130 -0.56878 -0.55786 -0.54151 -0.53076 -0.52375 -0.51766 -0.51285 -0.49255 -0.48389 -0.47407 -0.46473 -0.46099 -0.45307 -0.43391 -0.43241 -0.42642 -0.42302 -0.40345 -0.39431 -0.39151 -0.38731 -0.37756 -0.32774 -0.31668 -0.24599 0.03097 0.12487 0.12785 0.13941 0.15043 0.15557 0.16380 0.16711 0.17837 0.18180 0.19145 0.19521 0.20317 0.20551 0.21575 0.21671 0.22281 0.22682 0.23740 0.24656 0.24969 0.25318 0.27074 0.27372 0.28144 0.28386 0.29873 0.30642 0.31856 0.32759 0.32983 0.34945 0.35607 0.37518 0.38073 0.38286 0.41425 0.42212 0.43188 0.46106 0.49314 0.50719 0.51425 0.51931 0.52936 0.53421 0.55797 0.56651 0.58446 0.58813 0.59205 0.59889 0.63213 0.65319 0.65957 0.66874 0.67682 0.68097 0.69211 0.69483 0.70325 0.71045 0.71396 0.71946 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AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;26;29;5;6;9;10;12;13;15;16;17;18;19;20;25;27;28;30;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7087,-.3108,-.0421;-.9218,-1.6936,-.439;-.9724,.8243,.2978;-2.3777,-2.0194,-.0605;-.7738,-1.8033,-1.5269;-.223,-2.3907,.0492;-1.8389,1.954,.6086;-3.4238,-.9962,-.5552;-2.6288,-3.0124,-.469;-2.4477,-2.1092,1.0367;-3.2166,1.6224,-.0019;-1.9231,2.0775,1.7015;-1.4572,2.9071,.2104;-3.783,.2256,.3399;-3.1398,-.6439,-1.5626;-4.3589,-1.5595,-.702;-3.9352,2.3875,.3354;-3.1497,1.7255,-1.0981;-3.5513,-.0112,1.3938;-4.8794,.3266,.3041;2.1577,-.2751,-.483;2.1819,-.7579,.9887;3.7164,-.2215,-.4633;2.0992,1.2512,-.6612;1.6096,-.8976,-1.2001;3.7266,-.8674,.9342;1.7856,-.0168,1.6985;1.6644,-1.7095,1.1766;3.6376,1.3248,-.4854;4.3395,-.6847,-1.2421;1.7659,1.55,-1.6656;1.4893,1.7911,.0773;4.0739,-1.9112,.9107;4.295,-.3354,1.7141;3.9783,1.8051,.4455;4.174,1.7956,-1.3218; 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6.852823 6.298856 7.435311 6.417244 6.453169 7.611998 7.309727 8.278389 8.346029 7.624841 7.342506 8.711325 2.195647 1.549602 1.539556 3.111588 3.006334 0.000000 3.055781 3.835406 3.205644 4.943394 4.488322 3.519870 4.267211 5.759882 5.758322 4.768382 5.531776 4.259218 4.613020 5.737073 5.940344 6.774716 6.353431 5.934186 5.345589 6.818000 2.227934 1.099981 2.905660 2.697041 3.034544 2.252809 0.000000 3.012174 3.049405 3.760988 4.238468 3.641812 2.301572 5.100620 5.421961 4.778799 4.133870 6.026107 5.242752 5.656023 5.841096 5.631983 6.311212 6.989087 6.336343 5.489462 6.908564 2.248345 1.099385 3.018995 3.511689 2.512224 2.240707 1.775367 0.000000 4.665015 5.468153 4.702761 6.895471 5.507283 5.384640 5.620006 7.433360 7.620972 7.151256 6.877617 6.022474 5.380008 7.546798 7.139261 8.503493 7.690854 6.826681 7.549544 8.611560 2.179429 2.937609 1.548468 1.550088 3.092340 2.613253 3.162107 3.982811 0.000000 5.202332 5.416968 5.732766 6.949634 5.241947 5.039196 6.968501 7.799814 7.387311 7.299877 7.997147 7.450796 6.972234 8.325001 7.486245 8.758898 8.966395 7.868791 8.346565 9.402206 2.346131 3.104322 1.099700 3.017213 2.738468 2.268284 3.951575 3.749211 2.259089 0.000000 3.496068 4.387383 3.446764 5.699686 4.208798 4.735509 4.281359 5.886346 6.446792 6.200586 5.253397 5.022419 3.968552 6.047019 5.374918 6.936178 6.099810 4.951402 6.330058 7.038251 2.209784 3.541835 2.896248 1.099693 2.496347 4.055542 3.711115 4.325845 2.224134 3.434602 0.000000 3.043673 4.268856 2.653981 5.430723 4.540369 4.518827 3.374334 5.684010 6.350693 5.624374 4.709626 3.790110 3.153644 5.506119 5.481568 6.784940 5.463304 4.786152 5.512634 6.538920 2.242694 2.794167 3.049989 1.099494 2.979133 3.578737 2.446311 3.673277 2.269112 3.999191 1.781138 0.000000 5.132550 5.179417 5.772728 6.525181 5.427184 4.408564 7.070537 7.694300 6.931267 6.525894 8.152960 7.245656 7.368862 8.162294 7.730558 8.592843 9.107976 8.333215 7.873191 9.248702 2.879459 2.217227 2.206997 4.046076 3.399416 1.100285 3.073351 2.432573 3.551254 2.491864 4.893305 4.591463 0.000000 5.303070 5.804808 5.576448 7.107033 6.192901 5.235298 6.639908 8.072593 7.737665 7.005028 7.949966 6.669881 6.772246 8.213257 8.130733 9.067858 8.777858 8.220735 7.859524 9.305749 3.065789 2.273801 2.255812 3.602842 4.002534 1.102002 2.529587 3.016173 2.833064 2.977089 4.623157 3.882354 1.782565 0.000000 5.165550 6.085513 5.049071 7.435089 6.284336 5.950753 5.821381 7.977409 8.227856 7.547504 7.211079 6.039717 5.551086 7.921061 7.790827 9.063390 7.935616 7.293691 7.803335 8.981356 2.916117 3.176582 2.236345 2.249966 3.952583 2.728411 3.113977 4.270886 1.101484 3.029410 3.068635 2.516052 3.746472 2.508192 0.000000 5.469551 6.238648 5.482004 7.685672 6.121673 6.223955 6.317190 8.130701 8.373902 8.040994 7.509522 6.811380 5.940857 8.278893 7.713682 9.189720 8.297924 7.327506 8.385632 9.314842 3.009488 3.978315 2.239406 2.244436 3.720757 3.518687 4.255723 4.982552 1.099529 2.487063 2.444893 3.027374 4.328314 3.711097 1.778148 0.000000 1.3138487 0.3325200 0.2888413 Grimme-D2 -0.0298365483 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= 319 319 319 319 319 MxSgAt= 36 MxSgA2= 36. 0 forward 168.14979999999997 0 1 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;26;29;5;6;9;10;12;13;15;16;17;18;19;20;25;27;28;30;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3362,-.2648,-.1207;-.7964,-1.6355,-.4715;-.8077,.8238,.2527;-2.2239,-1.9095,.0112;-.7412,-1.7552,-1.5689;-.1129,-2.3942,-.0546;-1.7573,1.8671,.6275;-3.3274,-.9867,-.5439;-2.4678,-2.9491,-.2631;-2.2383,-1.8756,1.1139;-3.1325,1.6052,-.0123;-1.8584,1.8912,1.7266;-1.401,2.8683,.3305;-3.767,.2394,.2904;-3.056,-.6585,-1.5631;-4.2252,-1.6117,-.6722;-3.8169,2.3971,.3349;-3.0465,1.73,-1.1051;-3.6553,.0124,1.3659;-4.8503,.3608,.131;1.6969,-.2602,-.3667;2.108,-.755,1.0251;3.775,-.1878,-.4573;1.9703,1.2119,-.6582;1.5752,-.973,-1.1844;3.6258,-.907,.8603;1.8203,.0034,1.7717;1.5986,-1.688,1.3099;3.4961,1.2948,-.4889;4.3516,-.6442,-1.2687;1.6541,1.4562,-1.6832;1.3838,1.8518,.0284;3.9102,-1.9646,.7569;4.2323,-.4814,1.6829;3.8028,1.8007,.4445;3.9986,1.8094,-1.3201; 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;26;29;5;6;9;10;12;13;15;16;17;18;19;20;25;27;28;30;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3361,-.2648,-.1207;-.7964,-1.6355,-.4715;-.8077,.8238,.2527;-2.2239,-1.9095,.0111;-.7412,-1.7552,-1.5689;-.1129,-2.3942,-.0547;-1.7573,1.8671,.6275;-3.3274,-.9867,-.5439;-2.4678,-2.9491,-.2631;-2.2383,-1.8756,1.1139;-3.1325,1.6052,-.0123;-1.8584,1.8912,1.7266;-1.4011,2.8683,.3305;-3.7669,.2394,.2904;-3.056,-.6585,-1.5631;-4.2252,-1.6117,-.6721;-3.8169,2.3971,.3349;-3.0465,1.73,-1.1051;-3.6553,.0124,1.3659;-4.8503,.3608,.131;1.6969,-.2602,-.3667;2.1079,-.755,1.0251;3.775,-.1878,-.4573;1.9703,1.2119,-.6582;1.5752,-.973,-1.1844;3.6258,-.907,.8603;1.8203,.0034,1.7717;1.5986,-1.688,1.3099;3.4961,1.2948,-.4889;4.3516,-.6442,-1.2687;1.6541,1.4562,-1.6832;1.3838,1.8518,.0283;3.9102,-1.9646,.7569;4.2323,-.4813,1.6829;3.8028,1.8007,.4445;3.9986,1.8094,-1.3201; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0298191323 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 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;26;29;5;6;9;10;12;13;15;16;17;18;19;20;25;27;28;30;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3372,-.2708,-.122;-.8145,-1.6395,-.4696;-.8236,.8222,.2556;-2.2404,-1.9138,.0128;-.7586,-1.7601,-1.5671;-.1307,-2.3982,-.0527;-1.775,1.8617,.629;-3.3439,-.9909,-.5422;-2.4853,-2.9533,-.2609;-2.2552,-1.8797,1.1157;-3.1495,1.6012,-.0106;-1.8758,1.8871,1.7283;-1.4174,2.863,.3315;-3.7835,.2352,.292;-3.0724,-.6627,-1.5614;-4.2418,-1.6156,-.6707;-3.8345,2.3928,.3359;-3.063,1.7257,-1.1035;-3.6717,.0082,1.3675;-4.8669,.3563,.1327;1.6496,-.262,-.3586;2.0911,-.7588,1.0245;3.7756,-.1896,-.4536;1.9537,1.2051,-.6567;1.5917,-.9787,-1.1847;3.6092,-.9112,.859;1.8067,-.0011,1.7728;1.5843,-1.6926,1.3109;3.48,1.288,-.488;4.3379,-.6505,-1.2708;1.6376,1.4514,-1.6813;1.372,1.8476,.0301;3.8948,-1.9687,.7585;4.2119,-.4834,1.6828;3.7835,1.7939,.4462;3.981,1.8047,-1.3187; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0298009035 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 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;26;29;5;6;9;10;12;13;15;16;17;18;19;20;25;27;28;30;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3205,-.2724,-.1251;-.8162,-1.6391,-.4694;-.8228,.8244,.2566;-2.2406,-1.9138,.0129;-.7596,-1.7608,-1.5669;-.1323,-2.398,-.0524;-1.7764,1.8605,.6289;-3.344,-.9909,-.5423;-2.4862,-2.9532,-.2604;-2.2557,-1.8796,1.1159;-3.1502,1.6015,-.0107;-1.8768,1.8872,1.7284;-1.4173,2.8616,.3308;-3.7836,.2352,.292;-3.0725,-.6626,-1.5614;-4.2421,-1.6153,-.6709;-3.8357,2.3929,.3353;-3.0632,1.7256,-1.1036;-3.6717,.0083,1.3675;-4.8671,.3561,.1329;1.6188,-.2597,-.3523;2.0904,-.7582,1.0224;3.7922,-.1873,-.4516;1.9531,1.2026,-.6568;1.6214,-.9777,-1.1836;3.609,-.911,.8558;1.8097,-.0016,1.7729;1.5866,-1.6929,1.3107;3.4802,1.2852,-.4888;4.3408,-.6526,-1.2744;1.6374,1.4509,-1.6809;1.3771,1.8491,.03;3.8956,-1.9685,.7584;4.2073,-.4814,1.6815;3.7803,1.7916,.4461;3.9794,1.8043,-1.3189; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0297827211 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 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;26;29;5;6;9;10;12;13;15;16;17;18;19;20;25;27;28;30;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3024,-.2735,-.1283;-.8178,-1.6386,-.4691;-.8216,.8261,.2575;-2.2408,-1.9136,.013;-.7608,-1.7614,-1.5667;-.1342,-2.3981,-.0523;-1.7778,1.8591,.6289;-3.3442,-.9908,-.5423;-2.4867,-2.9529,-.26;-2.2564,-1.8794,1.1161;-3.1509,1.6017,-.0108;-1.8778,1.887,1.7284;-1.4172,2.86,.33;-3.7838,.2352,.292;-3.0725,-.6626,-1.5615;-4.2424,-1.6149,-.6711;-3.8368,2.393,.3347;-3.0635,1.7256,-1.1037;-3.6717,.0083,1.3675;-4.8673,.3558,.1331;1.5884,-.2574,-.3461;2.0892,-.7574,1.0204;3.8083,-.1851,-.4496;1.952,1.2001,-.6566;1.6456,-.9738,-1.1786;3.6087,-.9108,.8523;1.8127,-.0025,1.7741;1.589,-1.6934,1.3111;3.4803,1.282,-.4896;4.3439,-.6545,-1.2779;1.6371,1.4502,-1.6806;1.3827,1.8522,.0294;3.8962,-1.9683,.7582;4.2019,-.4798,1.6809;3.7769,1.7895,.4459;3.9772,1.8042,-1.3192; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0297656163 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 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;26;29;5;6;9;10;12;13;15;16;17;18;19;20;25;27;28;30;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2834,-.2742,-.1315;-.819,-1.6378,-.4688;-.8197,.827,.2582;-2.241,-1.9132,.0132;-.7621,-1.7621,-1.5663;-.1363,-2.3984,-.0524;-1.7792,1.8576,.6287;-3.3444,-.9908,-.5423;-2.4867,-2.9524,-.2598;-2.2571,-1.8793,1.1164;-3.1518,1.6018,-.0109;-1.8789,1.8866,1.7283;-1.4171,2.8581,.3293;-3.784,.2353,.292;-3.0726,-.6626,-1.5615;-4.2427,-1.6146,-.6713;-3.8377,2.3932,.3342;-3.0638,1.7257,-1.1038;-3.6717,.0084,1.3675;-4.8675,.3555,.1333;1.5583,-.2552,-.3399;2.0875,-.7566,1.0184;3.8243,-.1828,-.4476;1.9505,1.1975,-.6563;1.6645,-.9686,-1.1718;3.6081,-.9104,.8485;1.8159,-.0038,1.7761;1.5915,-1.694,1.3121;3.4801,1.2785,-.4904;4.3471,-.6563,-1.2812;1.6367,1.4494,-1.6803;1.3886,1.8567,.0284;3.8965,-1.968,.7578;4.1959,-.4786,1.6806;3.7731,1.7875,.4455;3.9744,1.804,-1.3196; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0297507859 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 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;26;29;5;6;9;10;12;13;15;16;17;18;19;20;25;27;28;30;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2638,-.2742,-.1346;-.8198,-1.6368,-.4685;-.8172,.8272,.2586;-2.2412,-1.9124,.0135;-.7635,-1.7626,-1.566;-.1387,-2.3993,-.0527;-1.7805,1.8557,.6286;-3.3446,-.9907,-.5423;-2.4863,-2.9517,-.2597;-2.258,-1.879,1.1167;-3.1527,1.6019,-.0111;-1.88,1.8858,1.7282;-1.4171,2.856,.3286;-3.7843,.2353,.2919;-3.0726,-.6625,-1.5615;-4.2431,-1.6143,-.6716;-3.8386,2.3933,.3338;-3.0644,1.7257,-1.104;-3.6717,.0086,1.3675;-4.8679,.3551,.1336;1.5287,-.2529,-.3336;2.0854,-.7556,1.0166;3.8404,-.1807,-.4456;1.9484,1.1949,-.6557;1.6777,-.9625,-1.1635;3.6074,-.91,.8444;1.8191,-.0055,1.7788;1.5941,-1.6946,1.3136;3.4798,1.2746,-.4913;4.3505,-.658,-1.2844;1.6362,1.4484,-1.68;1.3948,1.8625,.0271;3.8964,-1.9676,.7572;4.1893,-.4778,1.6804;3.7691,1.7855,.4449;3.9709,1.8039,-1.32; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0297395089 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 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;26;29;5;6;9;10;12;13;15;16;17;18;19;20;25;27;28;30;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2441,-.2737,-.1375;-.82,-1.6354,-.4682;-.814,.8267,.2588;-2.2412,-1.9113,.0139;-.765,-1.763,-1.5657;-.1413,-2.4005,-.0532;-1.7817,1.8535,.6282;-3.3449,-.9905,-.5424;-2.4853,-2.9506,-.2598;-2.259,-1.8786,1.1172;-3.1537,1.6019,-.0114;-1.881,1.8845,1.7279;-1.417,2.8535,.328;-3.7847,.2353,.2919;-3.0727,-.6625,-1.5615;-4.2434,-1.6141,-.6718;-3.8393,2.3935,.3336;-3.0651,1.7257,-1.1042;-3.6717,.0087,1.3674;-4.8684,.3546,.1339;1.4996,-.2504,-.3271;2.0828,-.7546,1.0148;3.8568,-.1784,-.4435;1.9457,1.1922,-.6549;1.6849,-.956,-1.1543;3.6063,-.9095,.8399;1.8224,-.0075,1.7821;1.5969,-1.6952,1.3156;3.4791,1.2704,-.4923;4.354,-.6598,-1.2876;1.6353,1.4471,-1.6796;1.4013,1.8693,.0254;3.8959,-1.9673,.7563;4.1821,-.4773,1.6804;3.7649,1.7834,.444;3.9666,1.8038,-1.3205; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0297330783 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 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;26;29;5;6;9;10;12;13;15;16;17;18;19;20;25;27;28;30;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2247,-.2727,-.1403;-.8197,-1.6336,-.4679;-.8101,.8256,.2588;-2.2411,-1.9097,.0144;-.7666,-1.7631,-1.5654;-.1439,-2.4021,-.0539;-1.7826,1.8507,.6277;-3.3452,-.9903,-.5424;-2.4837,-2.9492,-.26;-2.26,-1.878,1.1177;-3.1548,1.6018,-.0117;-1.8819,1.8825,1.7274;-1.417,2.8507,.3276;-3.7853,.2353,.2919;-3.0729,-.6624,-1.5615;-4.2436,-1.614,-.672;-3.8398,2.3938,.3335;-3.066,1.7257,-1.1045;-3.6717,.0089,1.3673;-4.8691,.3541,.1344;1.4714,-.2477,-.3204;2.0795,-.7534,1.0131;3.8738,-.1761,-.4413;1.9424,1.1893,-.6539;1.6865,-.9494,-1.1445;3.6048,-.9089,.8351;1.8257,-.0096,1.786;1.5995,-1.6959,1.3179;3.4782,1.2657,-.4934;4.3578,-.6615,-1.2907;1.6341,1.4453,-1.6791;1.4079,1.8772,.0233;3.8948,-1.9669,.755;4.1741,-.4774,1.6805;3.7602,1.7811,.4429;3.9615,1.8037,-1.3212; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0297329650 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 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;26;29;5;6;9;10;12;13;15;16;17;18;19;20;25;27;28;30;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2059,-.2712,-.1426;-.8186,-1.6314,-.4676;-.8054,.8242,.2586;-2.2407,-1.9075,.0151;-.768,-1.7625,-1.565;-.1463,-2.4039,-.055;-1.7832,1.8473,.627;-3.3456,-.99,-.5424;-2.4813,-2.9472,-.2604;-2.261,-1.8769,1.1184;-3.1559,1.6015,-.0121;-1.8827,1.8794,1.7267;-1.4169,2.8473,.3273;-3.7861,.2353,.2918;-3.0732,-.6622,-1.5615;-4.2438,-1.614,-.6722;-3.8399,2.394,.3337;-3.0674,1.7257,-1.1049;-3.6718,.0091,1.3672;-4.8701,.3535,.1349;1.4444,-.2447,-.3134;2.0756,-.7522,1.0115;3.8919,-.1736,-.439;1.9384,1.1863,-.6527;1.6826,-.943,-1.1346;3.6028,-.9084,.8297;1.8289,-.012,1.7903;1.602,-1.6967,1.3206;3.4767,1.2605,-.4947;4.362,-.6632,-1.2938;1.6321,1.4427,-1.6785;1.4147,1.8858,.0209;3.8929,-1.9666,.753;4.1653,-.4781,1.6805;3.7551,1.7785,.4414;3.9552,1.8034,-1.3222; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0297408933 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 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;26;29;5;6;9;10;12;13;15;16;17;18;19;20;25;27;28;30;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1889,-.2695,-.1444;-.8166,-1.6285,-.4672;-.7999,.8225,.2583;-2.2399,-1.9044,.0158;-.7691,-1.7611,-1.5647;-.1484,-2.4056,-.0563;-1.7834,1.8428,.6259;-3.3462,-.9896,-.5425;-2.478,-2.9444,-.2608;-2.2618,-1.8752,1.1192;-3.157,1.6009,-.0127;-1.8832,1.8748,1.7256;-1.4168,2.8432,.3274;-3.7872,.2353,.2916;-3.0737,-.6618,-1.5616;-4.2437,-1.6145,-.6722;-3.8395,2.3943,.3342;-3.0692,1.7256,-1.1054;-3.672,.0093,1.367;-4.8714,.3528,.1355;1.4192,-.2413,-.3059;2.0709,-.7508,1.01;3.9115,-.1708,-.4364;1.9334,1.183,-.6512;1.6739,-.937,-1.1247;3.6,-.9079,.8237;1.8318,-.0143,1.7949;1.604,-1.6974,1.3232;3.4746,1.2547,-.4963;4.3671,-.6649,-1.2968;1.6292,1.4388,-1.6778;1.4213,1.895,.0181;3.8897,-1.9665,.7501;4.1553,-.48,1.6806;3.7492,1.7756,.4394;3.9473,1.8031,-1.3236; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0297588340 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 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;26;29;5;6;9;10;12;13;15;16;17;18;19;20;25;27;28;30;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1752,-.2675,-.1453;-.8138,-1.6248,-.4667;-.7935,.8212,.2582;-2.2383,-1.9001,.0167;-.7696,-1.7579,-1.5643;-.1496,-2.4066,-.058;-1.7833,1.8368,.6243;-3.3467,-.9889,-.5425;-2.4734,-2.9404,-.261;-2.2619,-1.8722,1.1201;-3.1582,1.5998,-.0134;-1.8837,1.868,1.7241;-1.4166,2.8379,.3279;-3.7889,.2353,.2914;-3.0747,-.6612,-1.5617;-4.2432,-1.6155,-.6719;-3.8382,2.3945,.3354;-3.0717,1.7254,-1.1062;-3.6725,.0095,1.3667;-4.8733,.352,.1362;1.3973,-.2375,-.2981;2.0652,-.7492,1.0085;3.9336,-.1675,-.4334;1.9275,1.1792,-.6494;1.662,-.9316,-1.1149;3.5962,-.9077,.8168;1.8343,-.0167,1.7997;1.6051,-1.6979,1.3254;3.4716,1.248,-.4985;4.374,-.6664,-1.2994;1.6245,1.4331,-1.6769;1.4276,1.9043,.0151;3.8844,-1.9669,.7455;4.1438,-.4839,1.6808;3.7421,1.7725,.4365;3.9373,1.8026,-1.3257; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0297866656 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 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;26;29;5;6;9;10;12;13;15;16;17;18;19;20;25;27;28;30;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1669,-.2658,-.1448;-.8103,-1.6201,-.4663;-.7866,.821,.2583;-2.2356,-1.8941,.0178;-.769,-1.7525,-1.5641;-.1495,-2.4059,-.06;-1.783,1.8293,.6224;-3.3474,-.9878,-.5425;-2.4677,-2.9351,-.2601;-2.2607,-1.8668,1.1212;-3.1593,1.5979,-.0145;-1.8843,1.8582,1.7221;-1.4168,2.8317,.3294;-3.7916,.2352,.291;-3.0765,-.6601,-1.562;-4.2418,-1.6174,-.6711;-3.8357,2.3944,.3374;-3.0751,1.7248,-1.1073;-3.674,.0097,1.3663;-4.8762,.3511,.1367;1.3807,-.2338,-.2902;2.0589,-.7474,1.0071;3.9586,-.1636,-.4297;1.9207,1.1746,-.6474;1.6499,-.9275,-1.1061;3.5912,-.9082,.8091;1.836,-.0186,1.8042;1.6045,-1.698,1.3268;3.4675,1.2408,-.5016;4.3846,-.667,-1.3006;1.6173,1.4251,-1.6758;1.4328,1.9121,.0122;3.8759,-1.9682,.7381;4.1315,-.4916,1.6813;3.7336,1.7697,.4322;3.9248,1.802,-1.3291; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0298184716 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 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;26;29;5;6;9;10;12;13;15;16;17;18;19;20;25;27;28;30;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1639,-.2643,-.1426;-.8069,-1.6144,-.466;-.7796,.8228,.2591;-2.2318,-1.8866,.0191;-.767,-1.7447,-1.5641;-.1477,-2.4028,-.0621;-1.7833,1.8209,.6206;-3.3479,-.9864,-.5424;-2.4615,-2.9287,-.2565;-2.2568,-1.8575,1.1224;-3.1606,1.5949,-.0159;-1.8862,1.846,1.7204;-1.4187,2.8254,.3328;-3.7956,.2348,.2903;-3.0793,-.6585,-1.5625;-4.2394,-1.6205,-.6696;-3.8322,2.3938,.3397;-3.0789,1.7235,-1.1087;-3.6776,.0098,1.3656;-4.8802,.3504,.1358;1.3704,-.2311,-.2832;2.0528,-.7454,1.0058;3.9849,-.1587,-.4247;1.9139,1.1691,-.6458;1.6401,-.9257,-1.0992;3.5856,-.9101,.8011;1.8368,-.0192,1.8071;1.6018,-1.6971,1.3269;3.4627,1.234,-.506;4.4011,-.6653,-1.2983;1.6079,1.4156,-1.6744;1.4356,1.9153,.0103;3.8636,-1.9717,.7263;4.121,-.5061,1.6822;3.7247,1.7693,.4257;3.9116,1.8006,-1.3344; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0298430809 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 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;26;29;5;6;9;10;12;13;15;16;17;18;19;20;25;27;28;30;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1623,-.2625,-.1394;-.8044,-1.6077,-.4662;-.7727,.827,.2607;-2.2273,-1.8776,.0211;-.765,-1.7349,-1.5648;-.1454,-2.3977,-.0649;-1.7857,1.8126,.6202;-3.3485,-.985,-.5423;-2.4555,-2.9217,-.2479;-2.2499,-1.8428,1.1243;-3.1624,1.5908,-.0177;-1.8912,1.8324,1.7199;-1.4244,2.8206,.3397;-3.8015,.234,.2889;-3.0827,-.6568,-1.563;-4.2359,-1.625,-.6678;-3.8295,2.3923,.3402;-3.0817,1.7205,-1.1104;-3.6857,.0095,1.3645;-4.8856,.3497,.1314;1.3644,-.2312,-.2786;2.0487,-.7435,1.0046;4.0086,-.1524,-.4174;1.9085,1.1625,-.6456;1.6307,-.928,-1.0948;3.5805,-.9145,.7935;1.8385,-.017,1.8071;1.5982,-1.6945,1.3283;3.4586,1.2291,-.5115;4.4255,-.6591,-1.29;1.598,1.4068,-1.6734;1.436,1.9124,.0097;3.8481,-1.9781,.7073;4.1154,-.5306,1.6843;3.7167,1.774,.4159;3.9001,1.797,-1.3427; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0298446317 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 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;26;29;5;6;9;10;12;13;15;16;17;18;19;20;25;27;28;30;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1608,-.2597,-.1368;-.8035,-1.6005,-.467;-.7659,.8325,.2631;-2.2238,-1.868,.0248;-.7672,-1.7248,-1.566;-.1458,-2.3931,-.0692;-1.7906,1.8056,.6223;-3.3499,-.9843,-.5422;-2.4504,-2.915,-.2339;-2.2432,-1.8234,1.1278;-3.1655,1.5862,-.0198;-1.9013,1.8176,1.7217;-1.4336,2.8171,.3501;-3.8095,.2326,.2863;-3.086,-.6559,-1.5634;-4.2331,-1.6302,-.6669;-3.8303,2.3902,.337;-3.0831,1.7155,-1.1123;-3.6993,.0089,1.3626;-4.8928,.3487,.1227;1.3635,-.2334,-.276;2.0478,-.7424,1.0042;4.0259,-.1459,-.409;1.9058,1.156,-.6476;1.6467,-.9342,-1.0915;3.5767,-.9218,.7866;1.8477,-.0127,1.8069;1.5971,-1.6911,1.3351;3.4557,1.2265,-.5175;4.4622,-.6477,-1.2755;1.5898,1.3979,-1.6742;1.4409,1.9115,.0081;3.8332,-1.9868,.6813;4.1095,-.5623,1.6891;3.7071,1.7832,.4047;3.8903,1.7918,-1.354; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0298383379 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 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;26;29;5;6;9;10;12;13;15;16;17;18;19;20;25;27;28;30;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1605,-.2587,-.1356;-.8037,-1.5969,-.4675;-.7628,.8371,.2645;-2.2214,-1.8635,.0276;-.7665,-1.7153,-1.5676;-.14,-2.3869,-.0736;-1.7934,1.8023,.6245;-3.3503,-.9849,-.5421;-2.4471,-2.9132,-.2194;-2.2342,-1.8066,1.1303;-3.1665,1.5834,-.0211;-1.9069,1.8061,1.724;-1.442,2.8196,.3637;-3.8141,.2317,.2837;-3.0878,-.657,-1.5637;-4.2298,-1.636,-.6654;-3.8294,2.3889,.3343;-3.081,1.711,-1.1137;-3.7133,.008,1.3609;-4.8962,.3493,.1109;1.3615,-.2357,-.277;2.0496,-.7405,1.0045;4.0331,-.1418,-.403;1.9064,1.1526,-.6492;1.5622,-.9343,-1.0876;3.5767,-.9272,.7837;1.8456,-.0029,1.7981;1.5912,-1.6839,1.3392;3.4564,1.227,-.5201;4.5075,-.6307,-1.2524;1.5904,1.3943,-1.676;1.4242,1.8933,.0062;3.8169,-1.9949,.656;4.1271,-.6001,1.6891;3.7143,1.7978,.3928;3.8924,1.7833,-1.3622; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0298149598 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 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;26;29;5;6;9;10;12;13;15;16;17;18;19;20;25;27;28;30;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1597,-.2552,-.1325;-.8032,-1.592,-.4683;-.7595,.8413,.2664;-2.2196,-1.8582,.0318;-.7711,-1.7093,-1.5682;-.1418,-2.3849,-.0774;-1.7974,1.7993,.6283;-3.3513,-.9861,-.5418;-2.4444,-2.9103,-.2064;-2.2307,-1.7937,1.1341;-3.1682,1.5808,-.0224;-1.915,1.796,1.7273;-1.4479,2.818,.3736;-3.8197,.2307,.2802;-3.0888,-.6598,-1.5639;-4.229,-1.6397,-.6646;-3.832,2.3875,.3296;-3.0788,1.7082,-1.1147;-3.7258,.008,1.3583;-4.9003,.3494,.0999;1.3591,-.2381,-.2772;2.0497,-.7392,1.0036;4.0389,-.1378,-.3969;1.9057,1.1485,-.6522;1.6276,-.9458,-1.0944;3.5742,-.9348,.7785;1.8575,.0047,1.7949;1.5921,-1.6791,1.3504;3.4554,1.2269,-.5233;4.5569,-.6152,-1.2329;1.5898,1.3906,-1.6788;1.4315,1.8971,.0032;3.8052,-2.0022,.6327;4.123,-.6274,1.6917;3.7089,1.806,.3852;3.8876,1.7774,-1.3711; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0297853927 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 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;26;29;5;6;9;10;12;13;15;16;17;18;19;20;25;27;28;30;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1612,-.252,-.1335;-.8064,-1.5869,-.4685;-.7562,.8446,.2692;-2.2199,-1.8518,.0374;-.7811,-1.7046,-1.5685;-.1471,-2.3836,-.0817;-1.8029,1.7938,.6334;-3.3543,-.9875,-.5416;-2.4424,-2.9056,-.1947;-2.231,-1.7815,1.1392;-3.1713,1.5775,-.0242;-1.9256,1.785,1.7317;-1.4555,2.8141,.3842;-3.8279,.2297,.2753;-3.0906,-.6632,-1.564;-4.2298,-1.644,-.6646;-3.8354,2.3856,.3245;-3.0769,1.7055,-1.116;-3.7398,.0082,1.3541;-4.9074,.3491,.0893;1.3685,-.2374,-.2752;2.0527,-.7379,1.0043;4.0493,-.134,-.3912;1.9073,1.1459,-.6563;1.6246,-.9438,-1.0835;3.5718,-.944,.7718;1.8759,.0086,1.7987;1.5936,-1.674,1.3587;3.4547,1.226,-.5284;4.6237,-.5939,-1.2041;1.588,1.3809,-1.6834;1.4441,1.9081,-.0041;3.7986,-2.0095,.6125;4.1123,-.6516,1.6941;3.6971,1.8109,.3795;3.8853,1.7764,-1.3767; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0297551582 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 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;26;29;5;6;9;10;12;13;15;16;17;18;19;20;25;27;28;30;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.152,-.2494,-.1325;-.8064,-1.5829,-.4685;-.754,.8479,.2713;-2.2191,-1.8477,.0418;-.7832,-1.6973,-1.569;-.1428,-2.3775,-.0849;-1.8064,1.7907,.6373;-3.3562,-.9891,-.5409;-2.4411,-2.9038,-.1809;-2.2262,-1.7684,1.1431;-3.1723,1.5751,-.0253;-1.9315,1.7744,1.7356;-1.4636,2.8161,.3988;-3.8337,.2291,.2713;-3.0931,-.6674,-1.5644;-4.229,-1.6498,-.6619;-3.8357,2.3845,.3211;-3.0725,1.7024,-1.1167;-3.7558,.008,1.351;-4.9115,.351,.0753;1.3567,-.2396,-.2768;2.0547,-.7352,1.0043;4.0517,-.1308,-.3849;1.9086,1.1437,-.6603;1.6237,-.9506,-1.0893;3.572,-.9507,.767;1.8771,.0186,1.788;1.5883,-1.6656,1.3632;3.4566,1.2262,-.5302;4.6893,-.566,-1.1634;1.5928,1.3779,-1.6889;1.4283,1.8894,-.0122;3.7836,-2.0182,.5893;4.1311,-.687,1.6886;3.7052,1.8199,.3713;3.8927,1.77,-1.3804; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0297333940 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 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;26;29;5;6;9;10;12;13;15;16;17;18;19;20;25;27;28;30;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.164,-.2479,-.1311;-.8076,-1.5796,-.4682;-.7519,.8513,.2735;-2.2188,-1.8439,.0457;-.7869,-1.6932,-1.5686;-.1448,-2.3759,-.0866;-1.8097,1.7873,.6416;-3.3583,-.9909,-.5404;-2.4383,-2.9016,-.1709;-2.2246,-1.7587,1.1466;-3.1736,1.573,-.0263;-1.9379,1.7638,1.7391;-1.4686,2.8137,.4093;-3.8394,.2286,.2672;-3.0959,-.6721,-1.5649;-4.2296,-1.654,-.659;-3.837,2.3837,.3177;-3.0698,1.7008,-1.1173;-3.7693,.0086,1.3477;-4.9152,.3522,.0631;1.3696,-.2395,-.2777;2.0563,-.7331,1.0037;4.0595,-.1286,-.3811;1.9099,1.1413,-.6638;1.6213,-.9497,-1.0838;3.5691,-.9579,.7619;1.8883,.0261,1.7871;1.5885,-1.6599,1.3726;3.456,1.2262,-.5329;4.758,-.5391,-1.1232;1.5968,1.3724,-1.6937;1.4347,1.9024,-.0182;3.7706,-2.0241,.5676;4.1299,-.7135,1.6879;3.7026,1.8264,.3657;3.8905,1.7661,-1.3863; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0297144104 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 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;26;29;5;6;9;10;12;13;15;16;17;18;19;20;25;27;28;30;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1496,-.2441,-.1319;-.8099,-1.5758,-.4674;-.7507,.8527,.2755;-2.2189,-1.8397,.0503;-.793,-1.6895,-1.5682;-.1472,-2.3737,-.0887;-1.8136,1.7829,.6463;-3.3608,-.993,-.5396;-2.437,-2.8991,-.1591;-2.2233,-1.7473,1.1506;-3.1749,1.5708,-.0275;-1.9466,1.7524,1.7434;-1.4743,2.8119,.4218;-3.8455,.2282,.2625;-3.0995,-.6776,-1.5655;-4.2304,-1.6589,-.6556;-3.8386,2.3823,.3136;-3.0663,1.6989,-1.1181;-3.7848,.0093,1.3437;-4.9196,.3536,.0494;1.3602,-.2394,-.277;2.0588,-.7307,1.0038;4.0629,-.1253,-.3748;1.912,1.1403,-.6683;1.6226,-.9533,-1.0828;3.5678,-.9659,.7551;1.9036,.0335,1.7853;1.5867,-1.6516,1.3798;3.4578,1.2252,-.536;4.813,-.5089,-1.076;1.5978,1.3658,-1.6994;1.4402,1.9015,-.0264;3.7598,-2.031,.5435;4.1282,-.7421,1.6867;3.6973,1.8333,.3599;3.8924,1.7624,-1.3911; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0296960135 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 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;26;29;5;6;9;10;12;13;15;16;17;18;19;20;25;27;28;30;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1623,-.2431,-.1301;-.8097,-1.5728,-.467;-.7482,.8567,.2782;-2.2186,-1.8358,.0549;-.7959,-1.6854,-1.5677;-.1455,-2.3698,-.0896;-1.817,1.7795,.6513;-3.3632,-.9952,-.5389;-2.4353,-2.8969,-.1475;-2.2211,-1.7367,1.1547;-3.1756,1.5687,-.0288;-1.953,1.7408,1.7477;-1.481,2.812,.4364;-3.8514,.2279,.2574;-3.1029,-.6836,-1.5662;-4.2308,-1.6643,-.6516;-3.839,2.3815,.3101;-3.0617,1.6972,-1.1187;-3.7996,.0101,1.3393;-4.9234,.3556,.0356;1.3685,-.2392,-.2786;2.061,-.7274,1.0028;4.0717,-.1231,-.3704;1.9141,1.1379,-.6728;1.6219,-.9551,-1.0824;3.5655,-.9735,.75;1.9089,.0419,1.778;1.5844,-1.6437,1.3849;3.4583,1.2261,-.5379;4.873,-.4792,-1.029;1.603,1.3617,-1.7051;1.4333,1.8958,-.0352;3.7442,-2.0381,.5206;4.1364,-.7757,1.6826;3.7011,1.8407,.3528;3.8959,1.7579,-1.395; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0296850857 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 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;26;29;5;6;9;10;12;13;15;16;17;18;19;20;25;27;28;30;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1498,-.2384,-.13;-.812,-1.568,-.4653;-.7477,.8583,.2812;-2.2186,-1.831,.06;-.7997,-1.6808,-1.5661;-.1474,-2.3663,-.0904;-1.8217,1.7743,.6573;-3.3662,-.9978,-.5383;-2.4326,-2.8941,-.1349;-2.2195,-1.7246,1.1591;-3.177,1.5662,-.0304;-1.9621,1.7277,1.7529;-1.4876,2.8086,.4504;-3.8584,.2274,.2514;-3.1067,-.6902,-1.567;-4.2317,-1.6701,-.6479;-3.8404,2.3802,.3054;-3.0569,1.6953,-1.1196;-3.8163,.011,1.3341;-4.9282,.3572,.0202;1.364,-.2394,-.2791;2.0628,-.7247,1.0022;4.0756,-.1197,-.3635;1.9165,1.1359,-.678;1.618,-.958,-1.0814;3.5636,-.9818,.7423;1.9229,.0512,1.7752;1.5827,-1.6356,1.3933;3.4606,1.2249,-.5405;4.9199,-.4484,-.9799;1.6081,1.3553,-1.712;1.4401,1.905,-.0443;3.7301,-2.0446,.4952;4.1369,-.8053,1.676;3.6995,1.8477,.3464;3.8978,1.7523,-1.4005; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0296744254 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 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;26;29;5;6;9;10;12;13;15;16;17;18;19;20;25;27;28;30;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1579,-.2364,-.1287;-.8125,-1.5645,-.4637;-.7445,.8623,.285;-2.2186,-1.8264,.0658;-.8039,-1.6776,-1.5645;-.1479,-2.3628,-.0894;-1.8261,1.7695,.6637;-3.3691,-1.0007,-.5375;-2.4306,-2.8912,-.1218;-2.2187,-1.7126,1.1641;-3.1777,1.5635,-.0322;-1.9714,1.7137,1.7582;-1.495,2.8073,.4674;-3.8655,.2271,.2448;-3.1106,-.698,-1.5679;-4.2325,-1.6764,-.6432;-3.8413,2.3789,.3;-3.0508,1.6931,-1.1207;-3.8343,.0122,1.3283;-4.9327,.3593,.003;1.3677,-.2381,-.2805;2.0658,-.7217,1.0006;4.0865,-.1166,-.3574;1.9202,1.1346,-.6841;1.6184,-.9601,-1.0804;3.5606,-.9905,.7355;1.9345,.0586,1.77;1.5802,-1.6266,1.3981;3.4621,1.2254,-.5428;4.9651,-.4203,-.9327;1.6129,1.3502,-1.7191;1.4382,1.8969,-.0542;3.7158,-2.051,.4695;4.1377,-.8402,1.6742;3.6985,1.8549,.3405;3.9027,1.7487,-1.4036; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0296675304 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 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;26;29;5;6;9;10;12;13;15;16;17;18;19;20;25;27;28;30;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1496,-.2313,-.1278;-.8141,-1.5591,-.461;-.744,.8647,.2891;-2.2186,-1.8209,.0715;-.8068,-1.6724,-1.5618;-.1486,-2.3579,-.0888;-1.8311,1.7639,.6707;-3.3722,-1.0035,-.537;-2.4276,-2.8877,-.1078;-2.2175,-1.6989,1.1689;-3.1789,1.5607,-.0341;-1.9814,1.699,1.7639;-1.5028,2.8039,.4839;-3.8728,.2266,.2379;-3.1143,-.7054,-1.5689;-4.2332,-1.6828,-.6392;-3.8422,2.3775,.2947;-3.0448,1.6908,-1.1217;-3.852,.0132,1.3218;-4.9373,.3611,-.0139;1.3673,-.2387,-.2828;2.0673,-.7191,.9987;4.09,-.1144,-.3509;1.9227,1.1317,-.6896;1.6153,-.9632,-1.0813;3.5587,-.9977,.728;1.9428,.0655,1.7639;1.5797,-1.6201,1.4024;3.4647,1.2241,-.5446;5.0176,-.3879,-.8787;1.6192,1.344,-1.7265;1.4419,1.9045,-.0644;3.7014,-2.0556,.4458;4.139,-.8664,1.663;3.6995,1.8603,.3344;3.9056,1.7434,-1.4082; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0296688367 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 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;26;29;5;6;9;10;12;13;15;16;17;18;19;20;25;27;28;30;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1538,-.2294,-.127;-.8152,-1.5561,-.459;-.7412,.8682,.2924;-2.2188,-1.8167,.0774;-.8115,-1.6702,-1.5596;-.1496,-2.3547,-.087;-1.8356,1.7587,.6775;-3.375,-1.0068,-.5362;-2.4257,-2.8858,-.0921;-2.2169,-1.6852,1.1742;-3.1792,1.5582,-.036;-1.9924,1.6807,1.77;-1.5105,2.8032,.5055;-3.8797,.2264,.2307;-3.1193,-.7154,-1.5707;-4.2341,-1.6897,-.6326;-3.8434,2.3765,.2877;-3.0366,1.6881,-1.1227;-3.8751,.0147,1.3159;-4.941,.3643,-.0369;1.3676,-.2366,-.2832;2.0697,-.7165,.997;4.1037,-.1086,-.3429;1.927,1.131,-.6964;1.6118,-.9638,-1.0804;3.5564,-1.0073,.7213;1.9585,.0763,1.7592;1.5746,-1.6101,1.4104;3.4674,1.2252,-.5468;5.0105,-.3746,-.8536;1.629,1.3369,-1.7365;1.4421,1.905,-.0789;3.6836,-2.0646,.4141;4.1433,-.91,1.6659;3.6988,1.868,.3291;3.9127,1.7402,-1.4105; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0298525753 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 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;26;29;5;6;9;10;12;13;15;16;17;18;19;20;25;27;28;30;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3679,-.2672,-.1161;-.811,-1.6401,-.4702;-.8246,.8169,.2532;-2.2401,-1.9136,.0128;-.7567,-1.7588,-1.5674;-.128,-2.3986,-.0533;-1.7724,1.864,.6292;-3.3438,-.9909,-.5422;-2.4831,-2.9534,-.2621;-2.2542,-1.88,1.1154;-3.1483,1.6006,-.0107;-1.8738,1.8868,1.7282;-1.4175,2.8652,.3328;-3.7832,.2351,.292;-3.0724,-.6628,-1.5614;-4.2413,-1.6162,-.6703;-3.832,2.3928,.3372;-3.0628,1.7258,-1.1035;-3.6718,.0081,1.3675;-4.8666,.3568,.1325;1.7114,-.2669,-.3714;2.092,-.7598,1.0289;3.7415,-.1944,-.4578;1.9541,1.2103,-.6563;1.5258,-.9759,-1.1808;3.6096,-.9113,.8649;1.801,-.0007,1.7738;1.5801,-1.692,1.3121;3.4795,1.2931,-.4864;4.3325,-.6463,-1.2633;1.6378,1.4525,-1.6819;1.3628,1.8474,.0298;3.8928,-1.969,.7586;4.2199,-.4878,1.6863;3.7894,1.799,.4461;3.9833,1.8057,-1.3182; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0298675411 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 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;26;29;5;6;9;10;12;13;15;16;17;18;19;20;25;27;28;30;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3818,-.2652,-.1133;-.8093,-1.6403,-.4704;-.8249,.8141,.2519;-2.24,-1.9135,.0128;-.7558,-1.7581,-1.5675;-.1268,-2.3988,-.0537;-1.7711,1.8651,.6293;-3.3437,-.9909,-.5422;-2.4819,-2.9534,-.2627;-2.2539,-1.8802,1.1152;-3.1477,1.6004,-.0107;-1.8728,1.8867,1.7281;-1.4175,2.8661,.3334;-3.7832,.2351,.292;-3.0724,-.6629,-1.5614;-4.241,-1.6165,-.6702;-3.8306,2.3928,.3379;-3.0627,1.7258,-1.1034;-3.6719,.0081,1.3675;-4.8664,.357,.1324;1.7424,-.2695,-.3779;2.0922,-.7602,1.0311;3.7236,-.197,-.4598;1.954,1.2128,-.656;1.4921,-.9721,-1.1759;3.6098,-.9112,.8677;1.7982,-.0009,1.775;1.5781,-1.6917,1.313;3.4791,1.2954,-.4856;4.3298,-.6441,-1.2593;1.638,1.4529,-1.6823;1.3586,1.8483,.0294;3.8918,-1.9691,.7587;4.2234,-.4902,1.6885;3.792,1.8017,.446;3.9842,1.8062,-1.318; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0298806953 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 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;26;29;5;6;9;10;12;13;15;16;17;18;19;20;25;27;28;30;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.395,-.2666,-.1115;-.8081,-1.6405,-.4706;-.8269,.8145,.2519;-2.2397,-1.9136,.0127;-.7551,-1.7578,-1.5678;-.125,-2.3983,-.0534;-1.77,1.8661,.6293;-3.3435,-.9909,-.5422;-2.4815,-2.9536,-.263;-2.2533,-1.8804,1.1151;-3.1471,1.6002,-.0106;-1.8718,1.8868,1.7281;-1.4167,2.8673,.3337;-3.783,.235,.292;-3.0725,-.663,-1.5614;-4.2408,-1.6168,-.67;-3.8298,2.3926,.3383;-3.0624,1.7259,-1.1034;-3.6719,.0081,1.3675;-4.8662,.3572,.1322;1.7744,-.2719,-.3846;2.0921,-.7604,1.0332;3.7059,-.1999,-.4617;1.9537,1.2155,-.6555;1.4644,-.9658,-1.1689;3.6102,-.9113,.8705;1.7955,-.0007,1.7751;1.5761,-1.6913,1.3124;3.4789,1.2979,-.4849;4.3234,-.6425,-1.2556;1.6382,1.4538,-1.6823;1.3566,1.8477,.0282;3.8911,-1.9692,.7589;4.2264,-.4914,1.6887;3.7945,1.803,.4458;3.9856,1.8061,-1.3178; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0298948939 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 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;26;29;5;6;9;10;12;13;15;16;17;18;19;20;25;27;28;30;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4086,-.2681,-.1097;-.8072,-1.6411,-.4709;-.8293,.815,.252;-2.2396,-1.914,.0125;-.7545,-1.758,-1.5681;-.1232,-2.3974,-.0528;-1.7692,1.8674,.6294;-3.3434,-.991,-.5422;-2.4815,-2.9539,-.2631;-2.2527,-1.8805,1.1149;-3.1464,1.6002,-.0105;-1.871,1.8874,1.7282;-1.4158,2.8686,.3339;-3.7828,.235,.2921;-3.0725,-.663,-1.5615;-4.2405,-1.6171,-.6697;-3.8293,2.3924,.3386;-3.0621,1.7259,-1.1033;-3.672,.008,1.3676;-4.866,.3575,.132;1.8067,-.2742,-.3913;2.092,-.7604,1.0352;3.6884,-.2029,-.4635;1.9534,1.2182,-.6551;1.4446,-.9582,-1.1612;3.6109,-.9115,.8735;1.7929,-.0001,1.7748;1.5739,-1.6909,1.3108;3.4788,1.3005,-.4842;4.3141,-.6421,-1.2535;1.6382,1.4551,-1.6822;1.3552,1.8468,.0281;3.8911,-1.9695,.7597;4.2295,-.4912,1.6882;3.7968,1.8033,.446;3.9877,1.8057,-1.3175; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0299087642 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 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;26;29;5;6;9;10;12;13;15;16;17;18;19;20;25;27;28;30;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4223,-.2695,-.1079;-.8065,-1.6419,-.4713;-.8318,.8155,.2522;-2.2395,-1.9147,.0123;-.7539,-1.7586,-1.5684;-.1214,-2.3964,-.052;-1.7686,1.8689,.6296;-3.3432,-.9911,-.5422;-2.4819,-2.9545,-.2631;-2.252,-1.8808,1.1146;-3.1458,1.6003,-.0103;-1.8702,1.8885,1.7284;-1.4151,2.87,.3341;-3.7825,.235,.2921;-3.0726,-.6631,-1.5615;-4.2402,-1.6173,-.6695;-3.829,2.3923,.3387;-3.0616,1.7259,-1.1031;-3.6721,.0078,1.3676;-4.8656,.3578,.1317;1.839,-.2764,-.3981;2.0919,-.7602,1.037;3.6709,-.2059,-.4651;1.9533,1.2209,-.6548;1.4289,-.9502,-1.1534;3.6118,-.9118,.8765;1.7901,.0008,1.7741;1.5715,-1.6905,1.3086;3.4789,1.3031,-.4836;4.3022,-.6427,-1.2525;1.6379,1.4568,-1.682;1.3536,1.8454,.0289;3.8915,-1.9697,.7611;4.233,-.4903,1.6875;3.7991,1.8034,.4466;3.9904,1.8052,-1.3172; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0299228584 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 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;26;29;5;6;9;10;12;13;15;16;17;18;19;20;25;27;28;30;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4363,-.2711,-.1061;-.8062,-1.643,-.4718;-.8345,.8162,.2526;-2.2395,-1.9156,.012;-.7532,-1.7595,-1.5688;-.1197,-2.3952,-.051;-1.7681,1.8707,.6298;-3.3431,-.9912,-.5422;-2.4826,-2.9553,-.2631;-2.2513,-1.8811,1.1143;-3.1451,1.6006,-.01;-1.8696,1.89,1.7286;-1.4144,2.8717,.3342;-3.7822,.2351,.2921;-3.0726,-.6633,-1.5615;-4.2401,-1.6175,-.6692;-3.8289,2.3921,.3387;-3.061,1.726,-1.1029;-3.6721,.0077,1.3677;-4.8652,.3582,.1314;1.8711,-.2784,-.4048;2.0919,-.76,1.0386;3.6532,-.2089,-.4666;1.9533,1.2236,-.6545;1.4207,-.942,-1.1458;3.6129,-.9123,.8796;1.7873,.002,1.7731;1.5688,-1.6898,1.3057;3.4793,1.3057,-.483;4.2877,-.6442,-1.2529;1.6373,1.459,-1.6816;1.3522,1.8432,.0305;3.8926,-1.9701,.7631;4.2367,-.4885,1.6864;3.8014,1.803,.4475;3.9937,1.8046,-1.3166; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0299361952 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 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;26;29;5;6;9;10;12;13;15;16;17;18;19;20;25;27;28;30;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4505,-.2729,-.1044;-.8061,-1.6444,-.4724;-.8376,.817,.2531;-2.2396,-1.9168,.0116;-.7525,-1.7608,-1.5692;-.1178,-2.3938,-.0498;-1.7679,1.8729,.6302;-3.3428,-.9914,-.5421;-2.4838,-2.9564,-.263;-2.2506,-1.8817,1.1139;-3.1446,1.6009,-.0098;-1.8692,1.892,1.729;-1.4138,2.8735,.3342;-3.7817,.2351,.2922;-3.0726,-.6635,-1.5616;-4.2399,-1.6176,-.669;-3.8291,2.392,.3385;-3.0603,1.7261,-1.1026;-3.6721,.0076,1.3678;-4.8646,.3586,.1311;1.903,-.2802,-.4115;2.0921,-.7595,1.04;3.6356,-.2119,-.4679;1.9535,1.2262,-.6542;1.4178,-.9346,-1.1393;3.6143,-.9128,.8828;1.7845,.0036,1.7715;1.5659,-1.6889,1.3022;3.48,1.3083,-.4825;4.27,-.6467,-1.2548;1.6364,1.4618,-1.681;1.3509,1.8399,.0329;3.8944,-1.9704,.7659;4.2407,-.4858,1.6849;3.8039,1.8022,.4487;3.9977,1.804,-1.3159; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0299488315 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 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;26;29;5;6;9;10;12;13;15;16;17;18;19;20;25;27;28;30;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4655,-.2748,-.1027;-.8063,-1.6463,-.4731;-.8412,.8179,.2537;-2.2399,-1.9186,.0112;-.7516,-1.7625,-1.5697;-.116,-2.3922,-.0482;-1.7679,1.8755,.6306;-3.3426,-.9916,-.5421;-2.4855,-2.9579,-.2628;-2.2499,-1.8825,1.1134;-3.144,1.6014,-.0094;-1.8688,1.8948,1.7294;-1.4132,2.8757,.334;-3.7811,.2352,.2923;-3.0725,-.6638,-1.5616;-4.2399,-1.6175,-.6687;-3.8296,2.3919,.3381;-3.0594,1.7262,-1.1023;-3.672,.0075,1.3678;-4.8639,.359,.1307;1.9343,-.2816,-.418;2.0925,-.7589,1.041;3.6183,-.215,-.469;1.9541,1.2288,-.6541;1.4231,-.9284,-1.1343;3.6161,-.9134,.8862;1.7818,.0057,1.7692;1.5628,-1.6876,1.298;3.4812,1.311,-.4819;4.2494,-.6503,-1.2583;1.6351,1.4656,-1.68;1.3498,1.8355,.0364;3.8972,-1.9709,.7699;4.2451,-.4821,1.6831;3.8066,1.8009,.4503;4.0028,1.8033,-1.3149; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0299583494 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 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;26;29;5;6;9;10;12;13;15;16;17;18;19;20;25;27;28;30;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4818,-.2769,-.1009;-.807,-1.6487,-.4739;-.8456,.819,.2546;-2.2405,-1.921,.0106;-.7505,-1.7648,-1.5703;-.1139,-2.3903,-.0462;-1.7681,1.8789,.6313;-3.3422,-.992,-.5421;-2.488,-2.9601,-.2626;-2.2493,-1.884,1.1128;-3.1435,1.6022,-.009;-1.8687,1.8988,1.7301;-1.4128,2.8784,.3335;-3.7802,.2353,.2924;-3.0723,-.6642,-1.5616;-4.24,-1.6173,-.6685;-3.8306,2.3919,.3374;-3.0582,1.7265,-1.1019;-3.6718,.0074,1.368;-4.8629,.3594,.1303;1.9647,-.2827,-.4244;2.0933,-.758,1.0415;3.6022,-.218,-.4699;1.9552,1.2314,-.6541;1.4334,-.9242,-1.1317;3.6186,-.9141,.8899;1.7791,.0083,1.7659;1.5594,-1.6858,1.293;3.4832,1.3136,-.4815;4.2254,-.6553,-1.264;1.6333,1.4708,-1.6785;1.3492,1.8294,.0412;3.9011,-1.9714,.7754;4.2499,-.4771,1.6809;3.8097,1.7992,.4522;4.0092,1.8028,-1.3135; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0299628136 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 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;26;29;5;6;9;10;12;13;15;16;17;18;19;20;25;27;28;30;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.501,-.2792,-.0991;-.8084,-1.6519,-.4749;-.8513,.8201,.2559;-2.2418,-1.9247,.0097;-.7494,-1.7682,-1.571;-.1121,-2.388,-.0435;-1.7689,1.8834,.6323;-3.3419,-.9926,-.542;-2.4918,-2.9634,-.2626;-2.2491,-1.8866,1.1119;-3.1432,1.6035,-.0084;-1.869,1.9047,1.731;-1.4125,2.8818,.3324;-3.779,.2354,.2925;-3.0718,-.665,-1.5616;-4.2405,-1.6167,-.6684;-3.8326,2.392,.3363;-3.0568,1.727,-1.1013;-3.6712,.0074,1.3682;-4.8616,.3597,.1299;1.9927,-.2832,-.4305;2.0946,-.7568,1.0412;3.5893,-.2209,-.4706;1.9571,1.2339,-.6543;1.4577,-.923,-1.1329;3.6221,-.9148,.8938;1.7771,.0117,1.7614;1.5562,-1.6833,1.2872;3.4864,1.3162,-.481;4.2006,-.6617,-1.2719;1.6311,1.4779,-1.6762;1.35,1.8214,.0479;3.907,-1.9719,.7833;4.2548,-.4701,1.6787;3.8133,1.7967,.4547;4.0172,1.8025,-1.3116; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0299477071 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 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;26;29;5;6;9;10;12;13;15;16;17;18;19;20;25;27;28;30;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5238,-.2824,-.0973;-.8112,-1.6565,-.4761;-.8593,.822,.2581;-2.2442,-1.9307,.0083;-.7477,-1.7735,-1.5719;-.1096,-2.3845,-.0393;-1.7704,1.8899,.6336;-3.3415,-.9937,-.5421;-2.4975,-2.9688,-.2636;-2.2494,-1.8921,1.1103;-3.1432,1.6055,-.0077;-1.8694,1.9145,1.7324;-1.4121,2.8869,.3303;-3.7769,.2356,.2927;-3.0708,-.6664,-1.5616;-4.2416,-1.6155,-.6686;-3.8358,2.3922,.3346;-3.0547,1.7279,-1.1005;-3.6698,.0074,1.3684;-4.8594,.3599,.1296;2.0163,-.2827,-.4363;2.0971,-.7551,1.0392;3.5836,-.2233,-.4704;1.9606,1.2361,-.6548;1.4607,-.9228,-1.1353;3.6276,-.9153,.8979;1.7745,.016,1.7546;1.5528,-1.6795,1.2798;3.492,1.3183,-.4807;4.1729,-.6702,-1.2823;1.6292,1.4892,-1.6728;1.3523,1.811,.0566;3.916,-1.9723,.7953;4.2612,-.4613,1.6769;3.8196,1.7942,.4572;4.0289,1.8027,-1.3087; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0299282724 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 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;26;29;5;6;9;10;12;13;15;16;17;18;19;20;25;27;28;30;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5456,-.2835,-.0958;-.8151,-1.6608,-.4768;-.8674,.8217,.2602;-2.248,-1.9374,.0069;-.7478,-1.7799,-1.5717;-.1108,-2.3817,-.0341;-1.7726,1.8967,.6353;-3.3418,-.9948,-.542;-2.506,-2.9746,-.266;-2.2532,-1.9008,1.1089;-3.1442,1.6081,-.0067;-1.8722,1.9276,1.7339;-1.4128,2.891,.326;-3.775,.2359,.2933;-3.0695,-.6681,-1.5612;-4.2446,-1.6127,-.6696;-3.8419,2.3925,.3316;-3.0533,1.7293,-1.0995;-3.6671,.0077,1.3689;-4.8576,.3596,.1308;2.0265,-.2823,-.4405;2.1003,-.7534,1.0366;3.5857,-.2255,-.4715;1.9654,1.238,-.6547;1.5398,-.9314,-1.1502;3.6323,-.9149,.9009;1.7779,.0204,1.7478;1.5541,-1.6767,1.2742;3.4978,1.3191,-.4804;4.1717,-.6752,-1.2887;1.6276,1.5007,-1.6682;1.3615,1.8021,.0682;3.9278,-1.9712,.8093;4.2615,-.4482,1.6758;3.8236,1.7894,.4607;4.0388,1.8039,-1.3055; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0298779134 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 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;26;29;5;6;9;10;12;13;15;16;17;18;19;20;25;27;28;30;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5666,-.2865,-.0951;-.821,-1.6654,-.4768;-.8775,.8236,.2639;-2.2535,-1.9462,.0047;-.7487,-1.7856,-1.5713;-.1116,-2.3789,-.0291;-1.7759,1.9044,.6365;-3.3426,-.9964,-.5421;-2.5131,-2.9813,-.2726;-2.259,-1.9126,1.1069;-3.1459,1.6112,-.0059;-1.8739,1.9409,1.735;-1.4128,2.8958,.3209;-3.7725,.2362,.2941;-3.0685,-.6698,-1.5608;-4.2482,-1.6099,-.6709;-3.8472,2.3931,.3301;-3.0532,1.7311,-1.0987;-3.6629,.008,1.3696;-4.8555,.3589,.1339;2.0408,-.2822,-.4459;2.1043,-.7522,1.0319;3.5931,-.226,-.4702;1.9713,1.2387,-.655;1.5065,-.9327,-1.1539;3.6388,-.9131,.9037;1.7783,.0227,1.7413;1.5561,-1.6743,1.2704;3.5057,1.3192,-.4802;4.1821,-.674,-1.2834;1.6299,1.5108,-1.6647;1.369,1.7966,.0741;3.9374,-1.969,.8198;4.2627,-.4403,1.6788;3.8309,1.7895,.4613;4.0475,1.8052,-1.3039; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0298219386 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 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;26;29;5;6;9;10;12;13;15;16;17;18;19;20;25;27;28;30;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5888,-.288,-.0937;-.8284,-1.6698,-.4757;-.8893,.8235,.2677;-2.2607,-1.9569,.0018;-.751,-1.7897,-1.5699;-.1135,-2.3753,-.0243;-1.7795,1.9126,.6372;-3.3442,-.9986,-.5423;-2.521,-2.9897,-.2825;-2.2675,-1.9285,1.1041;-3.1483,1.6151,-.0053;-1.8761,1.9542,1.7356;-1.412,2.9003,.3157;-3.7692,.2363,.2954;-3.0678,-.672,-1.5605;-4.2531,-1.6068,-.6726;-3.8533,2.3939,.3295;-3.0546,1.734,-1.0981;-3.6561,.0083,1.3705;-4.853,.3577,.1391;2.0477,-.2818,-.4506;2.11,-.7508,1.027;3.6036,-.2262,-.4693;1.9805,1.2394,-.6549;1.5129,-.9274,-1.1576;3.6459,-.9102,.907;1.7776,.0229,1.735;1.5612,-1.6735,1.2633;3.5159,1.3197,-.4795;4.1878,-.677,-1.283;1.6396,1.5154,-1.6635;1.3751,1.7932,.0749;3.945,-1.9659,.8258;4.2672,-.4359,1.6831;3.8427,1.7923,.4601;4.0567,1.8038,-1.3051; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0297629500 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 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;26;29;5;6;9;10;12;13;15;16;17;18;19;20;25;27;28;30;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.607,-.2898,-.0922;-.8368,-1.6728,-.4737;-.8995,.8235,.2717;-2.2695,-1.9667,-.0016;-.7557,-1.7934,-1.5674;-.1197,-2.3728,-.0187;-1.784,1.9193,.6374;-3.3475,-1.0004,-.5427;-2.5306,-2.9965,-.2965;-2.2811,-1.9483,1.101;-3.1522,1.6185,-.0049;-1.881,1.9684,1.7354;-1.4128,2.9029,.3084;-3.7669,.2364,.2973;-3.0684,-.674,-1.5602;-4.2604,-1.6023,-.6749;-3.8614,2.3941,.3289;-3.0587,1.7373,-1.0977;-3.6467,.0086,1.3717;-4.852,.3555,.1483;2.0615,-.2818,-.4548;2.1156,-.7499,1.0236;3.6096,-.2271,-.4705;1.9903,1.2408,-.6548;1.5214,-.9244,-1.1601;3.6515,-.9068,.9092;1.7803,.0225,1.7309;1.5701,-1.6747,1.2579;3.5253,1.3199,-.4793;4.2214,-.6714,-1.2709;1.6512,1.5183,-1.6635;1.3846,1.7927,.0757;3.9535,-1.9621,.8318;4.2681,-.4282,1.6866;3.8538,1.7927,.4598;4.0642,1.8033,-1.3064; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0297071482 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 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;26;29;5;6;9;10;12;13;15;16;17;18;19;20;25;27;28;30;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.622,-.291,-.0903;-.8452,-1.676,-.4713;-.9088,.8237,.2755;-2.2786,-1.9759,-.0057;-.7583,-1.7986,-1.5644;-.125,-2.3696,-.0108;-1.7883,1.9253,.6367;-3.3517,-1.0018,-.5432;-2.541,-3.0021,-.3131;-2.2955,-1.9698,1.097;-3.1563,1.6211,-.0046;-1.8846,1.9847,1.7344;-1.4142,2.9055,.2996;-3.7651,.2361,.2997;-3.0708,-.6753,-1.5601;-4.2682,-1.598,-.6767;-3.869,2.3938,.3288;-3.0634,1.7398,-1.0974;-3.6357,.0082,1.3732;-4.8516,.3532,.1601;2.0645,-.2816,-.459;2.1213,-.7494,1.0187;3.626,-.2254,-.4679;2.0002,1.2411,-.6554;1.5252,-.9218,-1.1653;3.6584,-.9033,.9118;1.7787,.0229,1.7234;1.5753,-1.6754,1.2484;3.536,1.3201,-.4788;4.2067,-.6811,-1.28;1.661,1.527,-1.6621;1.3925,1.7864,.0804;3.9663,-1.9576,.8431;4.2712,-.4168,1.6883;3.8666,1.7922,.4601;4.0773,1.8025,-1.3054; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0296509391 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 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;26;29;5;6;9;10;12;13;15;16;17;18;19;20;25;27;28;30;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6354,-.2917,-.087;-.8533,-1.6785,-.468;-.9184,.8229,.2792;-2.2888,-1.984,-.0109;-.7605,-1.801,-1.5605;-.1335,-2.3699,-.0043;-1.7932,1.9308,.6349;-3.3573,-1.0028,-.544;-2.5494,-3.0063,-.3316;-2.3117,-1.9897,1.0917;-3.1614,1.6231,-.0046;-1.8887,1.9969,1.732;-1.4163,2.9069,.2903;-3.7641,.2354,.3031;-3.0752,-.675,-1.5602;-4.2769,-1.5938,-.6789;-3.876,2.3937,.3293;-3.0704,1.7408,-1.0977;-3.6237,.0073,1.3752;-4.8523,.3503,.1747;2.0797,-.2803,-.462;2.1271,-.7493,1.0155;3.6291,-.2273,-.47;2.0106,1.2429,-.655;1.5357,-.9179,-1.1691;3.6652,-.899,.9144;1.7798,.0192,1.7211;1.5847,-1.6781,1.2416;3.5466,1.3201,-.4788;4.2337,-.6784,-1.2712;1.6732,1.5295,-1.6616;1.4035,1.7886,.079;3.9769,-1.9523,.8511;4.272,-.4076,1.6914;3.8784,1.792,.4595;4.0865,1.8023,-1.3061; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0295902168 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 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;26;29;5;6;9;10;12;13;15;16;17;18;19;20;25;27;28;30;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6492,-.2941,-.0831;-.8624,-1.681,-.4649;-.9265,.8234,.2826;-2.2994,-1.9907,-.0163;-.7632,-1.8016,-1.5571;-.1426,-2.3714,.0008;-1.7984,1.9354,.6328;-3.3642,-1.0032,-.545;-2.5585,-3.0102,-.3453;-2.3259,-2.0032,1.0861;-3.167,1.6245,-.0045;-1.8934,2.0059,1.7296;-1.4193,2.9086,.2835;-3.7643,.2347,.3072;-3.0814,-.6733,-1.5604;-4.286,-1.5902,-.6809;-3.8828,2.3936,.3295;-3.0779,1.7404,-1.098;-3.6146,.0061,1.3777;-4.8537,.3479,.1883;2.0854,-.2802,-.4656;2.1332,-.7498,1.0113;3.6467,-.2252,-.4676;2.0212,1.2434,-.6562;1.5418,-.9167,-1.173;3.6721,-.8952,.9161;1.7807,.0158,1.7182;1.5939,-1.6812,1.2351;3.5576,1.3202,-.4792;4.2531,-.6769,-1.2652;1.6844,1.5305,-1.663;1.4116,1.7887,.078;3.9854,-1.948,.8555;4.2744,-.4011,1.6948;3.8882,1.7935,.4588;4.0951,1.8024,-1.308; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0295343864 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 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;26;29;5;6;9;10;12;13;15;16;17;18;19;20;25;27;28;30;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6575,-.2953,-.0783;-.871,-1.6826,-.4612;-.9347,.8224,.2855;-2.3107,-1.9973,-.0224;-.7648,-1.8037,-1.5527;-.1525,-2.3707,.0101;-1.8039,1.9392,.63;-3.3719,-1.0033,-.5463;-2.57,-3.0129,-.3657;-2.3449,-2.0245,1.0798;-3.1732,1.6253,-.0044;-1.8977,2.0212,1.7265;-1.423,2.9091,.2716;-3.7651,.2336,.3114;-3.0887,-.6717,-1.5609;-4.2971,-1.5852,-.6833;-3.8913,2.3928,.3291;-3.0862,1.7397,-1.0982;-3.6023,.0043,1.38;-4.856,.345,.2057;2.0992,-.2795,-.4688;2.1403,-.7504,1.0079;3.6492,-.2259,-.4684;2.0329,1.2447,-.6566;1.5513,-.9131,-1.1777;3.6802,-.891,.9197;1.7796,.0134,1.7125;1.6024,-1.684,1.2251;3.5696,1.3216,-.479;4.2549,-.6806,-1.2654;1.6972,1.5369,-1.6625;1.4224,1.7852,.0801;4.0005,-1.9425,.8666;4.279,-.3891,1.6969;3.904,1.795,.4579;4.1102,1.801,-1.3079; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0294746422 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 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;26;29;5;6;9;10;12;13;15;16;17;18;19;20;25;27;28;30;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6693,-.2972,-.0726;-.8792,-1.685,-.4578;-.9424,.8224,.2881;-2.3214,-2.0015,-.0285;-.7665,-1.8032,-1.5489;-.1634,-2.3747,.0148;-1.8092,1.9426,.627;-3.38,-1.0026,-.5475;-2.5781,-3.0136,-.3816;-2.3603,-2.0373,1.0731;-3.1795,1.6252,-.0044;-1.902,2.0283,1.7226;-1.4275,2.9093,.2632;-3.767,.2325,.3161;-3.0968,-.668,-1.5612;-4.3064,-1.5818,-.6854;-3.8974,2.3923,.3297;-3.0954,1.7375,-1.0986;-3.5932,.0022,1.3826;-4.8592,.3421,.2217;2.1061,-.2781,-.4709;2.1462,-.7513,1.0045;3.6676,-.2246,-.4668;2.043,1.2459,-.6575;1.5608,-.9108,-1.1813;3.6869,-.8873,.9209;1.7818,.0078,1.7119;1.6125,-1.6882,1.2187;3.5799,1.3208,-.4801;4.2773,-.6799,-1.2602;1.7081,1.5367,-1.6638;1.4336,1.7897,.0767;4.0093,-1.9379,.8714;4.2794,-.3825,1.7003;3.9127,1.7949,.4567;4.1172,1.8013,-1.3099; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0294160128 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 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;26;29;5;6;9;10;12;13;15;16;17;18;19;20;25;27;28;30;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6769,-.3,-.0669;-.8884,-1.6864,-.454;-.9484,.8227,.2906;-2.3332,-2.0065,-.035;-.7683,-1.8036,-1.5446;-.1748,-2.3763,.0225;-1.8152,1.9455,.6235;-3.3889,-1.0019,-.5489;-2.5893,-3.0151,-.3992;-2.378,-2.0533,1.066;-3.1867,1.6251,-.0041;-1.9066,2.0402,1.719;-1.4328,2.9097,.2527;-3.7694,.2312,.3209;-3.1053,-.6643,-1.5615;-4.3177,-1.5772,-.6884;-3.9055,2.3916,.3298;-3.1051,1.7353,-1.0987;-3.5838,-.0001,1.3851;-4.8625,.3393,.2382;2.1184,-.2786,-.4745;2.1538,-.7525,1.0009;3.6724,-.2239,-.4662;2.0553,1.2467,-.6585;1.5721,-.9096,-1.1863;3.6954,-.8832,.9244;1.7815,.0045,1.7071;1.6223,-1.6917,1.21;3.5924,1.323,-.4804;4.2864,-.6802,-1.2562;1.7205,1.541,-1.6641;1.4434,1.7865,.0788;4.0232,-1.9325,.8797;4.2837,-.3725,1.7035;3.9266,1.7983,.4553;4.131,1.8007,-1.3114; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0293557456 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 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;26;29;5;6;9;10;12;13;15;16;17;18;19;20;25;27;28;30;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6863,-.3008,-.0599;-.8961,-1.6882,-.4504;-.9577,.8207,.2924;-2.3442,-2.0097,-.0412;-.7697,-1.8024,-1.5405;-.1858,-2.3796,.0282;-1.821,1.9478,.62;-3.3977,-1.0007,-.5504;-2.5984,-3.0149,-.4155;-2.3944,-2.0662,1.0593;-3.1937,1.6246,-.0038;-1.9107,2.0483,1.7148;-1.4375,2.909,.2428;-3.7726,.23,.3256;-3.1139,-.6599,-1.5619;-4.3278,-1.5733,-.6912;-3.9123,2.391,.3304;-3.1149,1.7327,-1.0988;-3.5763,-.0026,1.3875;-4.8666,.3367,.2536;2.1284,-.2766,-.4762;2.1603,-.7536,.9978;3.6882,-.2234,-.4652;2.0659,1.2482,-.6595;1.5807,-.9056,-1.1896;3.7028,-.8796,.9261;1.7836,-.0007,1.7054;1.6317,-1.6956,1.2025;3.603,1.3224,-.4818;4.301,-.6819,-1.2539;1.7315,1.5419,-1.6651;1.4561,1.7904,.0755;4.034,-1.9281,.886;4.286,-.3652,1.7064;3.9377,1.7988,.4533;4.1406,1.7999,-1.3133; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0292921990 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 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;26;29;5;6;9;10;12;13;15;16;17;18;19;20;25;27;28;30;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6941,-.3053,-.0541;-.9058,-1.69,-.4466;-.961,.8233,.2948;-2.356,-2.0138,-.0477;-.7719,-1.8029,-1.536;-.1987,-2.3832,.035;-1.8272,1.9502,.6164;-3.4067,-.9995,-.552;-2.6093,-3.0151,-.433;-2.4124,-2.0811,1.0518;-3.2014,1.6239,-.0034;-1.9154,2.0585,1.7107;-1.4448,2.9092,.2328;-3.776,.2285,.3304;-3.1226,-.6552,-1.5621;-4.3387,-1.5688,-.6948;-3.9203,2.3898,.3314;-3.126,1.7301,-1.0988;-3.5679,-.0054,1.3898;-4.8709,.3333,.2702;2.1384,-.277,-.4793;2.168,-.7548,.9944;3.6953,-.2223,-.4646;2.078,1.2488,-.6603;1.5909,-.9042,-1.1935;3.7113,-.8754,.9292;1.7839,-.005,1.7018;1.6427,-1.6996,1.194;3.6157,1.3243,-.4824;4.3142,-.6817,-1.2489;1.744,1.5457,-1.6654;1.4668,1.7885,.0779;4.0476,-1.9223,.8941;4.2899,-.3553,1.7093;3.9516,1.8018,.4515;4.1533,1.7992,-1.3156; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0292352969 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 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;26;29;5;6;9;10;12;13;15;16;17;18;19;20;25;27;28;30;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7003,-.3041,-.0472;-.9125,-1.6911,-.4428;-.9727,.818,.296;-2.3667,-2.0159,-.0537;-.7728,-1.8016,-1.5315;-.2099,-2.3865,.0418;-1.8329,1.9519,.6125;-3.4156,-.9977,-.5535;-2.6182,-3.0136,-.4493;-2.4294,-2.0933,1.0448;-3.2088,1.6235,-.0028;-1.9193,2.0673,1.7062;-1.4489,2.9074,.2212;-3.7796,.2275,.3351;-3.1313,-.6497,-1.5624;-4.3488,-1.5643,-.698;-3.9274,2.3892,.3329;-3.137,1.7278,-1.0986;-3.5606,-.0078,1.3919;-4.8752,.3308,.286;2.1496,-.2754,-.4811;2.1747,-.7562,.9917;3.7089,-.2222,-.4637;2.0885,1.2503,-.6609;1.5985,-.9008,-1.1961;3.7186,-.8719,.9311;1.7859,-.0104,1.7002;1.653,-1.7041,1.1865;3.6261,1.3237,-.4843;4.3273,-.6836,-1.2465;1.7544,1.5473,-1.6656;1.4793,1.7908,.0765;4.0594,-1.9175,.9009;4.2918,-.3471,1.7119;3.9635,1.803,.4483;4.1629,1.7975,-1.3186; def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 36 36 36 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 -0.0291685688 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= 319 319 319 319 319 MxSgAt= 36 MxSgA2= 36. 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 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;26;29;5;6;9;10;12;13;15;16;17;18;19;20;25;27;28;30;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0C0H0H0C0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7087,-.3108,-.0421;-.9218,-1.6936,-.439;-.9724,.8243,.2978;-2.3777,-2.0194,-.0605;-.7738,-1.8033,-1.5269;-.223,-2.3907,.0492;-1.8389,1.954,.6086;-3.4238,-.9962,-.5552;-2.6288,-3.0124,-.469;-2.4477,-2.1092,1.0367;-3.2166,1.6224,-.0019;-1.9231,2.0775,1.7015;-1.4572,2.9071,.2104;-3.783,.2256,.3399;-3.1398,-.6439,-1.5626;-4.3589,-1.5595,-.702;-3.9352,2.3875,.3354;-3.1497,1.7255,-1.0981;-3.5513,-.0112,1.3938;-4.8794,.3266,.3041;2.1577,-.2751,-.483;2.1819,-.7579,.9887;3.7164,-.2215,-.4633;2.0992,1.2512,-.6612;1.6096,-.8976,-1.2001;3.7266,-.8674,.9342;1.7856,-.0168,1.6985;1.6644,-1.7095,1.1766;3.6376,1.3248,-.4854;4.3395,-.6847,-1.2421;1.7659,1.55,-1.6656;1.4893,1.7911,.0773;4.0739,-1.9112,.9107;4.295,-.3354,1.7141;3.9783,1.8051,.4455;4.174,1.7956,-1.3218; 1 open 1 0 1 -545.840232635518 -545.898467936630 -0.058235301112 -545.960421573979 -0.061953637349 -545.970959802194 -0.010538228215 -545.972395555078 -0.001435752884 -545.973473499486 -0.001077944407 -545.973924086204 -0.000450586718 -545.974181683547 -0.000257597344 -545.974293182647 -0.000111499099 -545.974332306088 -0.000039123441 -545.974344818234 -0.000012512146 -545.974349779333 -0.000004961099 -545.974350898739 -0.000001119406 -545.974344919760 0.000005978979 -545.974345573979 -0.000000654220 -545.974345595515 -0.000000021535 -545.974345601512 -0.000000005997 -545.974345606536 -0.000000005024 -545.974345609302 -0.000000002766 -545.974345610285 -0.000000000983 -545.974345610582 -0.000000000298 -545.974345610747 -0.000000000165 -545.974345610839 -0.000000000091 -545.974345610906 -0.000000000067 -545.974345610928 -0.000000000022 -545.974345610923 0.000000000005 -545.974345611 26 0.4870 5.391587120010e+02 -3.061827814940e+03 1.076205658621e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221013122 LenY= 3220910281 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. 0.4870 Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 10862 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 105 vectors produced by pass 0 Test12= 2.68D-14 1.00D-09 XBig12= 1.90D-01 2.04D-01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 2.68D-14 1.00D-09 XBig12= 2.31D-02 5.00D-02. 105 vectors produced by pass 2 Test12= 2.68D-14 1.00D-09 XBig12= 1.29D-03 9.25D-03. 105 vectors produced by pass 3 Test12= 2.68D-14 1.00D-09 XBig12= 2.72D-05 8.88D-04. 105 vectors produced by pass 4 Test12= 2.68D-14 1.00D-09 XBig12= 3.32D-07 4.62D-05. 105 vectors produced by pass 5 Test12= 2.68D-14 1.00D-09 XBig12= 3.14D-09 3.69D-06. 105 vectors produced by pass 6 Test12= 2.68D-14 1.00D-09 XBig12= 2.77D-11 4.10D-07. 48 vectors produced by pass 7 Test12= 2.68D-14 1.00D-09 XBig12= 1.95D-13 2.92D-08. 3 vectors produced by pass 8 Test12= 2.68D-14 1.00D-09 XBig12= 1.36D-15 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 786 with 111 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 220.852 -21.389 170.079 -12.215 10.201 146.136 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 C C C C H H C C H H C H H C H H H H H H C C C C H C H H C H H H H H H H 13 13 13 13 1 1 13 13 1 1 13 1 1 13 1 1 1 1 1 1 13 13 13 13 1 13 1 1 13 1 1 1 1 1 1 1 0.13495 -0.04744 -0.12427 0.00962 0.00166 0.00185 0.01608 -0.00020 0.00038 -0.00006 -0.03512 -0.00147 -0.00870 -0.00027 -0.00006 -0.00037 -0.00110 0.00036 -0.00004 0.00005 -0.06455 0.06105 0.18364 0.06929 0.01306 -0.04849 -0.00118 -0.00057 -0.03615 -0.00750 -0.00057 0.00054 0.00069 0.00773 0.00525 0.00069 75.85260 -26.66489 -69.85007 5.40997 3.71317 4.14349 9.03890 -0.10967 0.84910 -0.14456 -19.74207 -3.27428 -19.43955 -0.15339 -0.13612 -0.81792 -2.44940 0.81415 -0.07832 0.10452 -36.28601 34.31442 103.22524 38.94866 29.18923 -27.25527 -2.62800 -1.28229 -20.31836 -16.77127 -1.27952 1.20692 1.53502 17.27913 11.74180 1.53965 27.06609 -9.51470 -24.92424 1.93041 1.32495 1.47850 3.22530 -0.03913 0.30298 -0.05158 -7.04446 -1.16834 -6.93652 -0.05473 -0.04857 -0.29185 -0.87401 0.29051 -0.02795 0.03729 -12.94775 12.24424 36.83333 13.89785 10.41544 -9.72536 -0.93774 -0.45755 -7.25010 -5.98441 -0.45657 0.43066 0.54773 6.16562 4.18977 0.54939 25.30170 -8.89445 -23.29948 1.80457 1.23858 1.38212 3.01505 -0.03658 0.28323 -0.04822 -6.58525 -1.09218 -6.48434 -0.05117 -0.04540 -0.27283 -0.81703 0.27157 -0.02612 0.03486 -12.10371 11.44606 34.43223 12.99187 9.73648 -9.09138 -0.87661 -0.42773 -6.77748 -5.59429 -0.42680 0.40259 0.51203 5.76370 3.91664 0.51357 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 0.149445 0.015991 -0.296708 0.005543 0.002961 0.000826 -0.011423 -0.000275 0.000356 0.001143 -0.028236 -0.000279 0.002922 -0.003696 0.000277 -0.000218 -0.002487 -0.001111 -0.002130 -0.001534 -0.383249 0.016904 0.532066 0.023870 0.012207 -0.014371 0.000602 0.002986 -0.007030 0.010202 0.001910 -0.007967 -0.005358 -0.005455 -0.006202 -0.005894 -0.132711 -0.033274 0.100253 -0.005011 -0.000389 -0.002583 0.003769 -0.000939 -0.000759 -0.002735 0.018176 0.001797 -0.008076 0.001498 0.000032 -0.000251 0.000202 0.003418 0.001028 0.000476 0.195434 -0.016982 -0.288473 -0.003819 -0.002820 0.001977 0.001237 -0.000435 0.007066 -0.024730 -0.001552 0.000673 0.003250 -0.003087 0.008085 0.009020 -0.016734 0.017283 0.196455 -0.000532 -0.002572 0.001757 0.007654 0.001214 0.000404 0.001592 0.010060 -0.001517 0.005154 0.002197 -0.000309 0.000470 0.002285 -0.002306 0.001102 0.001058 0.187815 0.000077 -0.243593 -0.020052 -0.009386 0.012395 -0.001839 -0.002552 -0.000036 0.014529 -0.000358 0.007294 0.002107 0.008542 -0.001883 -0.003127 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 0.025784 -0.014353 -0.340372 0.001730 0.000111 0.001483 0.005222 -0.002254 -0.000340 -0.001144 -0.000178 0.003097 0.004954 -0.001494 -0.001378 -0.000965 0.002911 0.001465 -0.001589 -0.000694 0.068313 0.005819 0.228231 -0.023975 0.003884 0.004937 0.001326 0.004320 -0.000428 -0.009280 -0.004386 -0.008595 0.001933 0.000373 -0.002158 -0.000175 -0.014021 -0.003920 -0.026889 -0.002622 0.000002 -0.001457 0.004201 -0.001023 -0.000019 -0.000078 -0.019260 0.004499 -0.000067 -0.000244 -0.001371 -0.000322 0.000144 -0.003651 0.001673 -0.000119 0.101914 -0.024472 0.304707 0.015422 0.003128 -0.000496 -0.007077 -0.003020 0.001122 -0.020291 0.006755 0.001922 0.000405 -0.000189 -0.000960 0.001563 -0.040265 -0.015199 0.019699 -0.001819 -0.001723 0.000641 -0.000916 -0.000928 -0.000127 0.000796 0.000129 -0.004555 -0.000318 -0.000324 -0.001460 -0.000330 -0.001159 0.001204 0.000864 0.000009 -0.010034 -0.003947 0.077950 -0.011173 -0.024944 -0.001196 0.002915 0.001603 0.001634 0.033805 0.001147 0.001770 -0.008158 -0.002938 0.004206 -0.004158 -0.0695 0.955 0.2883 0.1311 -0.2777 0.9517 0.9889 0.1039 -0.1059 -0.1467 -0.0069 0.1537 -19.691 -0.928 20.619 -7.026 -0.331 7.357 -6.568 -0.31 6.878 1 C 13 0.2511 0.9328 0.2586 0.9673 -0.2325 -0.101 0.0341 -0.2755 0.9607 -0.0414 0.0198 0.0215 -5.549 2.664 2.885 -1.98 0.95 1.03 -1.851 0.888 0.962 2 C 13 0.8673 0.4974 0.0196 0.1191 -0.2456 0.962 -0.4833 0.8321 0.2722 -0.4925 0.1881 0.3044 -66.09 25.241 40.849 -23.582 9.007 14.576 -22.045 8.42 13.626 3 C 13 -0.0777 0.9524 0.2949 0.4031 -0.2405 0.883 0.9119 0.1875 -0.3652 -0.0057 -0.0012 0.0069 -0.767 -0.165 0.932 -0.274 -0.059 0.333 -0.256 -0.055 0.311 4 C 13 -0.0086 0.4823 0.876 -0.0399 0.8751 -0.4822 0.9992 0.0391 -0.0117 -0.0035 6.0E-4 0.003 -1.879 0.297 1.582 -0.67 0.106 0.565 -0.627 0.099 0.528 5 H 1 -0.3908 0.8934 -0.2219 0.6811 0.4427 0.5832 -0.6192 -0.0768 0.7815 -0.0034 5.0E-4 0.0028 -1.809 0.289 1.52 -0.646 0.103 0.542 -0.603 0.097 0.507 6 H 1 0.9378 -0.2873 -0.195 0.2698 0.9564 -0.1116 0.2186 0.0521 0.9744 -0.0139 0.0053 0.0085 -1.865 0.718 1.147 -0.665 0.256 0.409 -0.622 0.239 0.383 7 C 13 0.6328 0.7177 0.2908 0.3534 -0.6018 0.7162 0.689 -0.3504 -0.6344 -0.0033 0.0015 0.0018 -0.443 0.2 0.243 -0.158 0.071 0.087 -0.148 0.067 0.081 8 C 13 0.2679 0.9583 0.0998 -0.3728 0.0076 0.9279 0.8884 -0.2858 0.3593 -9.0E-4 4.0E-4 5.0E-4 -0.463 0.219 0.244 -0.165 0.078 0.087 -0.154 0.073 0.081 9 H 1 0.2508 0.9554 -0.1557 0.835 -0.1321 0.5342 -0.4898 0.2641 0.8309 -0.0032 0.0013 0.0019 -1.689 0.68 1.009 -0.603 0.243 0.36 -0.563 0.227 0.337 10 H 1 0.9233 0.0021 0.384 -0.305 -0.6035 0.7367 -0.2333 0.7974 0.5566 -0.0362 0.0179 0.0183 -4.864 2.406 2.458 -1.736 0.858 0.877 -1.622 0.803 0.82 11 C 13 -0.5587 0.4742 0.6804 0.8291 0.3393 0.4443 -0.0202 0.8124 -0.5828 -0.0084 0.0034 0.005 -4.475 1.814 2.661 -1.597 0.647 0.949 -1.493 0.605 0.888 12 H 1 -0.3582 0.9335 0.018 0.8603 0.3225 0.3949 -0.3628 -0.1569 0.9186 -0.01 0.0047 0.0052 -5.327 2.534 2.793 -1.901 0.904 0.997 -1.777 0.845 0.932 13 H 1 0.9644 0.2597 0.0507 -0.2514 0.8395 0.4817 0.0825 -0.4773 0.8749 -0.0041 0.0018 0.0024 -0.552 0.236 0.315 -0.197 0.084 0.113 -0.184 0.079 0.105 14 C 13 0.5308 0.5747 0.6229 -0.361 -0.5116 0.7797 0.7667 -0.6387 -0.0642 -0.0028 0.0013 0.0015 -1.507 0.685 0.822 -0.538 0.244 0.293 -0.503 0.228 0.274 15 H 1 0.6787 0.6907 0.2496 -0.1851 -0.168 0.9682 0.7107 -0.7034 0.0138 -0.0013 6.0E-4 7.0E-4 -0.704 0.314 0.39 -0.251 0.112 0.139 -0.235 0.105 0.13 16 H 1 0.8286 -0.5484 -0.1123 0.4826 0.5981 0.6399 -0.2838 -0.5844 0.7602 -0.0044 0.0013 0.0031 -2.365 0.699 1.666 -0.844 0.25 0.594 -0.789 0.233 0.556 17 H 1 0.6411 -0.199 0.7412 0.7224 -0.1695 -0.6703 0.259 0.9652 0.0351 -0.0058 0.0019 0.0039 -3.088 1.031 2.057 -1.102 0.368 0.734 -1.03 0.344 0.686 18 H 1 0.8518 0.3664 -0.3746 -0.5132 0.7272 -0.4558 0.1054 0.5805 0.8074 -0.0035 0.0016 0.0019 -1.894 0.858 1.036 -0.676 0.306 0.37 -0.632 0.286 0.346 19 H 1 0.9542 0.2967 0.0393 -0.2906 0.9499 -0.115 -0.0715 0.0983 0.9926 -0.0018 7.0E-4 0.0011 -0.936 0.367 0.569 -0.334 0.131 0.203 -0.312 0.122 0.19 20 H 1 0.979 -0.1135 -0.1692 0.0141 0.8662 -0.4995 0.2032 0.4866 0.8496 -0.4088 0.2023 0.2064 -54.854 27.151 27.703 -19.573 9.688 9.885 -18.297 9.057 9.241 21 C 13 -0.2627 0.9535 -0.1476 0.529 0.2703 0.8045 0.807 0.1332 -0.5754 -0.018 -0.0173 0.0353 -2.412 -2.327 4.739 -0.861 -0.83 1.691 -0.805 -0.776 1.581 22 C 13 -0.3917 0.42 0.8186 -0.0614 0.8758 -0.4787 0.918 0.2378 0.3173 -0.3494 -0.3471 0.6965 -46.887 -46.576 93.464 -16.731 -16.62 33.35 -15.64 -15.536 31.176 23 C 13 -0.1319 0.3269 0.9358 0.5494 0.8099 -0.2055 0.8251 -0.487 0.2864 -0.0261 -0.0172 0.0434 -3.506 -2.314 5.82 -1.251 -0.826 2.077 -1.17 -0.772 1.941 24 C 13 -0.1109 0.6567 0.7459 0.9851 -0.0264 0.1697 0.1311 0.7537 -0.644 -0.0318 0.0126 0.0192 -16.973 6.745 10.228 -6.056 2.407 3.65 -5.662 2.25 3.412 25 H 1 0.9634 -0.268 0.0056 0.2647 0.9544 0.138 -0.0423 -0.1315 0.9904 -0.0157 0.0032 0.0126 -2.113 0.426 1.687 -0.754 0.152 0.602 -0.705 0.142 0.563 26 C 13 0.6025 -0.2961 0.7412 0.3266 0.9388 0.1096 0.7283 -0.176 -0.6623 -0.0088 0.002 0.0067 -4.672 1.087 3.585 -1.667 0.388 1.279 -1.558 0.363 1.196 27 H 1 0.4885 -0.5611 0.6682 -0.2211 0.6613 0.7168 0.8441 0.4979 -0.199 -0.0061 -1.0E-4 0.0062 -3.258 -0.075 3.333 -1.162 -0.027 1.189 -1.087 -0.025 1.112 28 H 1 0.9852 0.0483 -0.1644 0.1709 -0.2069 0.9633 -0.0125 0.9772 0.2121 -0.0072 -2.0E-4 0.0074 -0.971 -0.025 0.996 -0.347 -0.009 0.356 -0.324 -0.008 0.332 29 C 13 -0.0432 0.8597 -0.509 0.8566 0.294 0.4239 -0.5141 0.4178 0.7491 -0.0443 -0.003 0.0473 -23.627 -1.614 25.241 -8.431 -0.576 9.006 -7.881 -0.538 8.419 30 H 1 0.6178 0.5066 -0.6014 -0.1186 0.8161 0.5656 0.7774 -0.2781 0.5643 -0.0083 -1.0E-4 0.0084 -4.409 -0.064 4.472 -1.573 -0.023 1.596 -1.471 -0.021 1.492 31 H 1 0.8432 0.5235 -0.122 -0.536 0.8012 -0.266 -0.0415 0.2897 0.9562 -0.0136 0.0058 0.0077 -7.247 3.113 4.133 -2.586 1.111 1.475 -2.417 1.038 1.379 32 H 1 0.6988 -0.5193 -0.492 0.7119 0.4372 0.5496 0.0703 0.7343 -0.6752 -0.0071 -0.0039 0.0109 -3.777 -2.058 5.836 -1.348 -0.734 2.082 -1.26 -0.687 1.947 33 H 1 0.9833 -0.1803 -0.0245 0.181 0.9558 0.2317 -0.0184 -0.2322 0.9725 -0.0055 -0.0037 0.0092 -2.945 -1.989 4.934 -1.051 -0.71 1.761 -0.982 -0.664 1.646 34 H 1 0.9883 0.1178 0.0969 -0.0498 -0.3514 0.9349 -0.1442 0.9288 0.3414 -0.0066 -0.0034 0.01 -3.496 -1.821 5.317 -1.248 -0.65 1.897 -1.166 -0.607 1.774 35 H 1 -3.53111039e-01 -8.18219973e-02 -5.27024533e-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 25 26 27 28 29 30 31 32 33 34 35 36 6 6 6 6 1 1 6 6 1 1 6 1 1 6 1 1 1 1 1 1 6 6 6 6 1 6 1 1 6 1 1 1 1 1 1 1 -0.000000302 0.000000596 0.000000266 -0.000000334 0.000000104 0.000000546 0.000000485 -0.000000755 -0.000000508 -0.000000226 -0.000000439 0.000000158 0.000000036 -0.000000422 0.000000307 0.000000108 -0.000000122 0.000000704 -0.000000571 -0.000000003 -0.000000040 0.000000433 0.000000547 0.000000156 0.000000101 0.000000164 0.000000793 -0.000000029 0.000000365 0.000000519 0.000000258 0.000000041 -0.000000365 0.000000081 0.000000486 -0.000000961 0.000000177 0.000000479 -0.000000868 -0.000000285 -0.000000182 -0.000001028 -0.000000076 -0.000000429 0.000000313 -0.000000189 -0.000000266 0.000000310 -0.000000007 0.000000285 -0.000000725 0.000000030 -0.000000256 -0.000000577 0.000000084 0.000000348 0.000000430 0.000000105 0.000000161 -0.000000190 0.000000084 -0.000000301 -0.000000552 0.000000218 -0.000000086 0.000000837 0.000000001 -0.000000349 -0.000000060 0.000000360 -0.000000175 -0.000000381 0.000000056 -0.000000157 0.000000527 -0.000000178 0.000000348 0.000000479 -0.000000051 0.000000355 -0.000000011 -0.000000036 0.000000388 0.000000327 -0.000000345 -0.000000107 0.000000097 -0.000000047 -0.000000362 0.000000384 0.000000016 -0.000000445 -0.000000208 -0.000000013 0.000000107 -0.000000449 -0.000000154 0.000000189 0.000000538 0.000000002 0.000000308 0.000000248 0.000000000 -0.000000037 -0.000000352 0.000000210 -0.000000381 -0.000000661 0.000001028 0.000000375 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 0 1 -545.856597948210 -545.910493159674 -0.053895211464 -545.966444509756 -0.055951350082 -545.974799707659 -0.008355197903 -545.975690159785 -0.000890452126 -545.976262632266 -0.000572472481 -545.976449223388 -0.000186591122 -545.976528580796 -0.000079357407 -545.976553411601 -0.000024830806 -545.976556530608 -0.000003119007 -545.976536379351 0.000020151257 -545.976537194155 -0.000000814805 -545.976537269695 -0.000000075539 -545.976537298095 -0.000000028401 -545.976537333977 -0.000000035882 -545.976537345200 -0.000000011223 -545.976537349500 -0.000000004300 -545.976537350033 -0.000000000533 -545.976537350186 -0.000000000153 -545.976537350204 -0.000000000018 -545.976537350204 -0.000000000000 -545.976537350 21 0.7156 5.391568826658e+02 -3.061534070778e+03 1.076071725242e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221013122 LenY= 3220910281 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. 0.7156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -545.871320478896 -545.922196718474 -0.050876239578 -545.974038496785 -0.051841778311 -545.981057383658 -0.007018886873 -545.981630830491 -0.000573446833 -545.981954047914 -0.000323217423 -545.982040378273 -0.000086330359 -545.982070611073 -0.000030232800 -545.982081462820 -0.000010851748 -545.982048235660 0.000033227160 -545.982049276849 -0.000001041189 -545.982049417182 -0.000000140333 -545.982049488343 -0.000000071161 -545.982049544839 -0.000000056496 -545.982049560116 -0.000000015277 -545.982049563730 -0.000000003615 -545.982049564214 -0.000000000484 -545.982049564359 -0.000000000145 -545.982049564373 -0.000000000014 -545.982049564391 -0.000000000018 -545.982049564 20 0.8410 5.391407466019e+02 -3.061288653263e+03 1.075959412419e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221013122 LenY= 3220910281 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. 0.8410 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -545.884720649057 -545.933522818812 -0.048802169755 -545.982751022222 -0.049228203409 -545.988864818208 -0.006113795986 -545.989267412077 -0.000402593869 -545.989478674128 -0.000211262050 -545.989533522842 -0.000054848714 -545.989553328128 -0.000019805287 -545.989562025623 -0.000008697495 -545.989527317006 0.000034708617 -545.989528252222 -0.000000935217 -545.989528368536 -0.000000116313 -545.989528433273 -0.000000064737 -545.989528479965 -0.000000046693 -545.989528497752 -0.000000017786 -545.989528501469 -0.000000003717 -545.989528501959 -0.000000000490 -545.989528502076 -0.000000000117 -545.989528502094 -0.000000000018 -545.989528502106 -0.000000000012 -545.989528502 20 0.9091 5.391199040300e+02 -3.061148180275e+03 1.075896155610e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221013122 LenY= 3220910281 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. 0.9091 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -545.897002256495 -545.944381613360 -0.047379356866 -545.991748390283 -0.047366776923 -545.997438332609 -0.005689942325 -545.997764190001 -0.000325857392 -545.997916949659 -0.000152759658 -545.997962466376 -0.000045516717 -545.997981488372 -0.000019021997 -545.997989244105 -0.000007755733 -545.997991793817 -0.000002549712 -545.997955000410 0.000036793407 -545.997955697780 -0.000000697370 -545.997955714448 -0.000000016667 -545.997955718150 -0.000000003703 -545.997955719793 -0.000000001642 -545.997955720376 -0.000000000584 -545.997955720611 -0.000000000235 -545.997955720688 -0.000000000077 -545.997955720714 -0.000000000026 -545.997955720706 0.000000000008 -545.997955721 20 0.9475 5.390976564795e+02 -3.061109343415e+03 1.075881578883e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221013122 LenY= 3220910281 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. 0.9475 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -545.908265786256 -545.954624762780 -0.046358976524 -546.000656750604 -0.046031987824 -546.006114761087 -0.005458010482 -546.006414103088 -0.000299342001 -546.006529418977 -0.000115315889 -546.006571470635 -0.000042051657 -546.006591944105 -0.000020473471 -546.006598842789 -0.000006898684 -546.006601133983 -0.000002291194 -546.006569665431 0.000031468552 -546.006570368433 -0.000000703002 -546.006570385024 -0.000000016591 -546.006570389537 -0.000000004513 -546.006570391165 -0.000000001628 -546.006570391637 -0.000000000471 -546.006570391882 -0.000000000245 -546.006570391956 -0.000000000074 -546.006570391983 -0.000000000027 -546.006570391978 0.000000000005 -546.006570392 20 0.9703 5.390777105048e+02 -3.061191972055e+03 1.075925221272e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221013122 LenY= 3220910281 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. 0.9703 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -545.918507171070 -545.964095067229 -0.045587896159 -546.009089601772 -0.044994534543 -546.014438062631 -0.005348460859 -546.014729730834 -0.000291668203 -546.014820163259 -0.000090432425 -546.014858716571 -0.000038553312 -546.014880556275 -0.000021839704 -546.014887152642 -0.000006596367 -546.014846982807 0.000040169835 -546.014847794023 -0.000000811216 -546.014847836194 -0.000000042171 -546.014847873118 -0.000000036924 -546.014847886949 -0.000000013830 -546.014847892389 -0.000000005440 -546.014847894740 -0.000000002351 -546.014847895210 -0.000000000470 -546.014847895305 -0.000000000095 -546.014847895303 0.000000000002 -546.014847895 19 0.9844 5.390624959989e+02 -3.061413697473e+03 1.076035014242e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221013122 LenY= 3220910281 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. 0.9844 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -545.927486774319 -545.972484892781 -0.044998118462 -546.016758382656 -0.044273489874 -546.022005497372 -0.005247114716 -546.022297052630 -0.000291555258 -546.022375989426 -0.000078936796 -546.022408053245 -0.000032063819 -546.022430006768 -0.000021953523 -546.022436720051 -0.000006713283 -546.022406098399 0.000030621653 -546.022406881249 -0.000000782850 -546.022406919942 -0.000000038694 -546.022406937140 -0.000000017198 -546.022406948197 -0.000000011057 -546.022406951846 -0.000000003649 -546.022406953605 -0.000000001758 -546.022406953982 -0.000000000377 -546.022406954060 -0.000000000078 -546.022406954071 -0.000000000011 -546.022406954 19 0.9937 5.390543495901e+02 -3.061792456510e+03 1.076219083421e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221013122 LenY= 3220910281 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. 0.9937 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -545.934689261415 -545.979344859784 -0.044655598369 -546.023256895942 -0.043912036158 -546.028511913906 -0.005255017964 -546.028809941407 -0.000298027500 -546.028891317276 -0.000081375870 -546.028921369077 -0.000030051801 -546.028939416315 -0.000018047238 -546.028944391259 -0.000004974944 -546.028934040587 0.000010350672 -546.028934826116 -0.000000785530 -546.028934851382 -0.000000025265 -546.028934882265 -0.000000030883 -546.028934890568 -0.000000008303 -546.028934894356 -0.000000003788 -546.028934896447 -0.000000002092 -546.028934896799 -0.000000000351 -546.028934896846 -0.000000000047 -546.028934896850 -0.000000000004 -546.028934897 19 1.0000 5.390559565078e+02 -3.062362266861e+03 1.076492846602e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221013122 LenY= 3220910281 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. 1.0000 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -545.939564516028 -545.984246682165 -0.044682166137 -546.028514910929 -0.044268228763 -546.033762176989 -0.005247266061 -546.034073093978 -0.000310916989 -546.034156632255 -0.000083538277 -546.034188279407 -0.000031647152 -546.034211601864 -0.000023322456 -546.034219193819 -0.000007591955 -546.034221104300 -0.000001910481 -546.034227222043 -0.000006117743 -546.034227932093 -0.000000710050 -546.034227946909 -0.000000014816 -546.034227951771 -0.000000004862 -546.034227953005 -0.000000001234 -546.034227953315 -0.000000000311 -546.034227953483 -0.000000000168 -546.034227953520 -0.000000000038 -546.034227953551 -0.000000000031 -546.034227953556 -0.000000000005 -546.034227954 20 1.0044 5.390699569349e+02 -3.063165345780e+03 1.076876068095e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221013122 LenY= 3220910281 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. 1.0044 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -545.941771507277 -545.986942317567 -0.045170810290 -546.032301827508 -0.045359509941 -546.037689882701 -0.005388055194 -546.038025343236 -0.000335460535 -546.038128385767 -0.000103042531 -546.038168259157 -0.000039873390 -546.038193441475 -0.000025182318 -546.038201768524 -0.000008327049 -546.038203953638 -0.000002185114 -546.038208193801 -0.000004240163 -546.038208979568 -0.000000785766 -546.038208999063 -0.000000019495 -546.038209004082 -0.000000005019 -546.038209005773 -0.000000001691 -546.038209006242 -0.000000000469 -546.038209006437 -0.000000000195 -546.038209006500 -0.000000000063 -546.038209006514 -0.000000000014 -546.038209006523 -0.000000000010 -546.038209007 20 1.0074 5.390987959802e+02 -3.064246908511e+03 1.077390217609e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221013122 LenY= 3220910281 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. 1.0074 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -545.941550219438 -545.987624946969 -0.046074727532 -546.034866217132 -0.047241270162 -546.040409545272 -0.005543328140 -546.040788945240 -0.000379399968 -546.040923858922 -0.000134913683 -546.040966987644 -0.000043128721 -546.040992410027 -0.000025422383 -546.041001013422 -0.000008603395 -546.041003365454 -0.000002352032 -546.041015417309 -0.000012051855 -546.041016192059 -0.000000774750 -546.041016209972 -0.000000017913 -546.041016215224 -0.000000005252 -546.041016217014 -0.000000001790 -546.041016217542 -0.000000000528 -546.041016217797 -0.000000000255 -546.041016217873 -0.000000000076 -546.041016217874 -0.000000000001 -546.041016217883 -0.000000000009 -546.041016218 20 1.0095 5.391406817355e+02 -3.065568890845e+03 1.078017650555e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221013122 LenY= 3220910281 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. 1.0095 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -545.940005813531 -545.987127284826 -0.047121471295 -546.036455755209 -0.049328470384 -546.042207507483 -0.005751752273 -546.042641661014 -0.000434153531 -546.042805355589 -0.000163694575 -546.042849647802 -0.000044292213 -546.042874931731 -0.000025283929 -546.042883593755 -0.000008662024 -546.042886032878 -0.000002439123 -546.042898121905 -0.000012089027 -546.042898897551 -0.000000775646 -546.042898915130 -0.000000017579 -546.042898920731 -0.000000005601 -546.042898922680 -0.000000001949 -546.042898923299 -0.000000000619 -546.042898923584 -0.000000000286 -546.042898923664 -0.000000000079 -546.042898923685 -0.000000000022 -546.042898923677 0.000000000008 -546.042898924 20 1.0109 5.391878695218e+02 -3.066967049356e+03 1.078681057488e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221013122 LenY= 3220910281 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. 1.0109 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -545.938700138676 -545.986609145608 -0.047909006932 -546.037405781298 -0.050796635689 -546.043364807548 -0.005959026250 -546.043838745449 -0.000473937901 -546.044025598147 -0.000186852699 -546.044070588610 -0.000044990463 -546.044095864441 -0.000025275830 -546.044104613709 -0.000008749268 -546.044107162480 -0.000002548772 -546.044120720902 -0.000013558422 -546.044121453742 -0.000000732840 -546.044121470680 -0.000000016938 -546.044121476549 -0.000000005870 -546.044121478530 -0.000000001980 -546.044121479188 -0.000000000658 -546.044121479504 -0.000000000316 -546.044121479577 -0.000000000072 -546.044121479594 -0.000000000018 -546.044121480 19 1.0118 5.392291284409e+02 -3.068143971939e+03 1.079238918651e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221013122 LenY= 3220910281 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. 1.0118 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -545.939639875355 -545.987578054365 -0.047938179010 -546.038098471245 -0.050520416880 -546.044162853726 -0.006064382481 -546.044626890588 -0.000464036862 -546.044820597639 -0.000193707051 -546.044865629182 -0.000045031544 -546.044890776151 -0.000025146968 -546.044899409275 -0.000008633124 -546.044901865182 -0.000002455908 -546.044906440318 -0.000004575136 -546.044907152502 -0.000000712184 -546.044907169027 -0.000000016525 -546.044907174708 -0.000000005681 -546.044907176535 -0.000000001827 -546.044907177107 -0.000000000571 -546.044907177392 -0.000000000286 -546.044907177470 -0.000000000077 -546.044907177489 -0.000000000019 -546.044907177 19 1.0125 5.392469682851e+02 -3.068625291763e+03 1.079466577392e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221013122 LenY= 3220910281 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. 1.0125 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -545.941962299630 -545.989208781673 -0.047246482043 -546.038168214032 -0.048959432359 -546.044149476840 -0.005981262807 -546.044566495771 -0.000417018931 -546.044759885887 -0.000193390116 -546.044804539917 -0.000044654030 -546.044829469157 -0.000024929241 -546.044838075243 -0.000008606086 -546.044840444719 -0.000002369475 -546.044841737755 -0.000001293036 -546.044842462490 -0.000000724736 -546.044842478222 -0.000000015732 -546.044842483059 -0.000000004836 -546.044842484612 -0.000000001553 -546.044842485116 -0.000000000505 -546.044842485371 -0.000000000255 -546.044842485445 -0.000000000074 -546.044842485470 -0.000000000025 -546.044842485 19 1.0127 5.392810959467e+02 -3.068936040280e+03 1.079603318450e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221013122 LenY= 3220910281 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. 1.0127 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -545.946584107348 -545.992810806404 -0.046226699056 -546.039473005852 -0.046662199448 -546.045347204130 -0.005874198278 -546.045703508183 -0.000356304053 -546.045879658694 -0.000176150511 -546.045923418120 -0.000043759426 -546.045947788973 -0.000024370853 -546.045955829854 -0.000008040881 -546.045957867941 -0.000002038087 -546.045951579615 0.000006288326 -546.045952336965 -0.000000757350 -546.045952351725 -0.000000014760 -546.045952356018 -0.000000004293 -546.045952357248 -0.000000001231 -546.045952357610 -0.000000000361 -546.045952357800 -0.000000000191 -546.045952357856 -0.000000000056 -546.045952357871 -0.000000000015 -546.045952358 19 1.0131 5.392512255571e+02 -3.068604692528e+03 1.079456779986e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221013122 LenY= 3220910281 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. 1.0131 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -545.950048753903 -545.995423464327 -0.045374710424 -546.040168499422 -0.044745035095 -546.045971218288 -0.005802718866 -546.046278599464 -0.000307381176 -546.046438110581 -0.000159511117 -546.046480866359 -0.000042755778 -546.046504407939 -0.000023541579 -546.046512007673 -0.000007599734 -546.046513820245 -0.000001812572 -546.046506251364 0.000007568882 -546.046507030659 -0.000000779296 -546.046507044620 -0.000000013960 -546.046507048320 -0.000000003701 -546.046507049281 -0.000000000960 -546.046507049537 -0.000000000257 -546.046507049668 -0.000000000130 -546.046507049703 -0.000000000035 -546.046507049716 -0.000000000014 -546.046507049724 -0.000000000007 -546.046507050 20 1.0135 5.392628621780e+02 -3.068147396864e+03 1.079227124524e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221013122 LenY= 3220910281 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. 1.0135 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -545.952274247668 -545.997074922568 -0.044800674900 -546.040665488254 -0.043590565686 -546.046464455323 -0.005798967069 -546.046755670844 -0.000291215521 -546.046916910302 -0.000161239458 -546.046960608977 -0.000043698675 -546.046984975539 -0.000024366563 -546.046992845363 -0.000007869824 -546.046994658473 -0.000001813109 -546.046976271837 0.000018386635 -546.046977074334 -0.000000802497 -546.046977088594 -0.000000014260 -546.046977092057 -0.000000003463 -546.046977093000 -0.000000000943 -546.046977093231 -0.000000000231 -546.046977093347 -0.000000000116 -546.046977093377 -0.000000000030 -546.046977093393 -0.000000000016 -546.046977093397 -0.000000000004 -546.046977093 20 1.0141 5.392536518290e+02 -3.067967448856e+03 1.079140639256e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221013122 LenY= 3220910281 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. 1.0141 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -545.954312000090 -545.998665454499 -0.044353454410 -546.041392494794 -0.042727040294 -546.047072606503 -0.005680111710 -546.047335539471 -0.000262932967 -546.047481285602 -0.000145746131 -546.047523137077 -0.000041851475 -546.047545733229 -0.000022596152 -546.047552974154 -0.000007240925 -546.047554686655 -0.000001712501 -546.047515008668 0.000039677987 -546.047515795508 -0.000000786840 -546.047515808114 -0.000000012606 -546.047515811342 -0.000000003228 -546.047515812003 -0.000000000661 -546.047515812149 -0.000000000147 -546.047515812208 -0.000000000059 -546.047515812241 -0.000000000033 -546.047515812250 -0.000000000009 -546.047515812248 0.000000000003 -546.047515812 20 1.0141 5.392513286341e+02 -3.067400522773e+03 1.078866772651e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221013122 LenY= 3220910281 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. 1.0141 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -545.954822100510 -545.999190960311 -0.044368859801 -546.041812201453 -0.042621241141 -546.047620390372 -0.005808188920 -546.047892952488 -0.000272562116 -546.048047425012 -0.000154472524 -546.048090868272 -0.000043443261 -546.048114946019 -0.000024077747 -546.048122774017 -0.000007827998 -546.048124591878 -0.000001817862 -546.048072783283 0.000051808595 -546.048073590025 -0.000000806742 -546.048073603526 -0.000000013501 -546.048073606837 -0.000000003311 -546.048073607569 -0.000000000732 -546.048073607731 -0.000000000162 -546.048073607802 -0.000000000071 -546.048073607823 -0.000000000021 -546.048073607830 -0.000000000007 -546.048073607838 -0.000000000008 -546.048073608 20 1.0149 5.392566602250e+02 -3.067291433554e+03 1.078806938386e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221013122 LenY= 3220910281 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. 1.0149 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -545.953703569488 -545.998634272142 -0.044930702654 -546.042326067436 -0.043691795295 -546.048125780893 -0.005799713457 -546.048413863033 -0.000288082140 -546.048570563722 -0.000156700689 -546.048612902308 -0.000042338586 -546.048635506220 -0.000022603912 -546.048643104152 -0.000007597932 -546.048645040294 -0.000001936142 -546.048595694320 0.000049345975 -546.048596491080 -0.000000796760 -546.048596502982 -0.000000011903 -546.048596506241 -0.000000003259 -546.048596506808 -0.000000000567 -546.048596506947 -0.000000000139 -546.048596507024 -0.000000000077 -546.048596507055 -0.000000000031 -546.048596507058 -0.000000000003 -546.048596507062 -0.000000000003 -546.048596507 20 1.0149 5.392522870977e+02 -3.066683738988e+03 1.078508981881e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221013122 LenY= 3220910281 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. 1.0149 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -545.954843047345 -545.999561011137 -0.044717963792 -546.042777185046 -0.043216173908 -546.048667017417 -0.005889832371 -546.048953803959 -0.000286786542 -546.049113778702 -0.000159974744 -546.049157186607 -0.000043407905 -546.049180859312 -0.000023672705 -546.049188882280 -0.000008022969 -546.049190873343 -0.000001991063 -546.049141419830 0.000049453513 -546.049142205730 -0.000000785900 -546.049142218050 -0.000000012320 -546.049142221272 -0.000000003222 -546.049142221862 -0.000000000590 -546.049142222004 -0.000000000143 -546.049142222058 -0.000000000054 -546.049142222076 -0.000000000018 -546.049142222090 -0.000000000014 -546.049142222090 -0.000000000000 -546.049142222 20 1.0156 5.392534282838e+02 -3.066534192786e+03 1.078432084481e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221013122 LenY= 3220910281 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. 1.0156 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -545.951463950968 -545.997454499174 -0.045990548206 -546.043057033124 -0.045602533950 -546.049117089343 -0.006060056219 -546.049454408831 -0.000337319488 -546.049630589475 -0.000176180644 -546.049673685187 -0.000043095712 -546.049696617625 -0.000022932437 -546.049704683107 -0.000008065482 -546.049706853834 -0.000002170727 -546.049650071465 0.000056782369 -546.049650846339 -0.000000774874 -546.049650858517 -0.000000012178 -546.049650862087 -0.000000003570 -546.049650862729 -0.000000000641 -546.049650862895 -0.000000000167 -546.049650863001 -0.000000000106 -546.049650863019 -0.000000000017 -546.049650863045 -0.000000000026 -546.049650863036 0.000000000009 -546.049650863 20 1.0157 5.392547145666e+02 -3.065940761469e+03 1.078134655926e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221013122 LenY= 3220910281 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. 1.0157 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -545.949390469984 -545.996172838389 -0.046782368406 -546.043212409343 -0.047039570954 -546.049487414342 -0.006275004999 -546.049864246496 -0.000376832154 -546.050056856334 -0.000192609837 -546.050100864357 -0.000044008024 -546.050124493237 -0.000023628879 -546.050133123292 -0.000008630055 -546.050135543459 -0.000002420167 -546.050066492581 0.000069050878 -546.050067289164 -0.000000796583 -546.050067302798 -0.000000013634 -546.050067306886 -0.000000004088 -546.050067307748 -0.000000000862 -546.050067307953 -0.000000000206 -546.050067308067 -0.000000000113 -546.050067308101 -0.000000000034 -546.050067308123 -0.000000000022 -546.050067308127 -0.000000000005 -546.050067308 20 1.0162 5.392537546190e+02 -3.065832351403e+03 1.078079560869e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221013122 LenY= 3220910281 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. 1.0162 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -545.951581268907 -545.997662166356 -0.046080897449 -546.043498256221 -0.045836089865 -546.049685261059 -0.006187004838 -546.050035436499 -0.000350175440 -546.050217240126 -0.000181803627 -546.050260774434 -0.000043534308 -546.050284242654 -0.000023468220 -546.050292502799 -0.000008260144 -546.050294721043 -0.000002218244 -546.050218085295 0.000076635747 -546.050218877010 -0.000000791714 -546.050218889959 -0.000000012949 -546.050218893792 -0.000000003833 -546.050218894469 -0.000000000678 -546.050218894625 -0.000000000156 -546.050218894702 -0.000000000078 -546.050218894735 -0.000000000033 -546.050218894734 0.000000000001 -546.050218894756 -0.000000000022 -546.050218895 20 1.0163 5.392535894236e+02 -3.065076846097e+03 1.077700163136e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221013122 LenY= 3220910281 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 -545.821862757806 -545.886171036782 -0.064308278976 -545.956461760105 -0.070290723323 -545.970281469274 -0.013819709169 -545.972521741335 -0.002240272061 -545.974408704630 -0.001886963295 -545.975383915167 -0.000975210537 -545.976077763070 -0.000693847903 -545.976529856384 -0.000452093314 -545.976833226749 -0.000303370366 -545.976969611034 -0.000136384285 -545.977060832789 -0.000091221754 -545.977094819913 -0.000033987124 -545.977107428195 -0.000012608282 -545.977108881255 -0.000001453060 -545.977090066217 0.000018815038 -545.977090780442 -0.000000714225 -545.977090828995 -0.000000048553 -545.977090853058 -0.000000024063 -545.977090883267 -0.000000030209 -545.977090915637 -0.000000032369 -545.977090980300 -0.000000064663 -545.977091077480 -0.000000097181 -545.977091273666 -0.000000196186 -545.977091359502 -0.000000085836 -545.977091366215 -0.000000006713 -545.977091366751 -0.000000000536 -545.977091366784 -0.000000000033 -545.977091366792 -0.000000000009 -545.977091367 29 0.0921 5.391331526420e+02 -3.062081554817e+03 1.076322682411e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221013122 LenY= 3220910281 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. 0.0921 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 open 1 0 1 -545.801234599610 -545.873609361433 -0.072374761823 -545.955849818462 -0.082240457029 -545.973014599116 -0.017164780655 -545.976214416755 -0.003199817638 -545.979029941557 -0.002815524802 -545.980661512723 -0.001631571167 -545.981903612664 -0.001242099941 -545.982898648785 -0.000995036121 -545.983591105063 -0.000692456278 -545.983927481350 -0.000336376287 -545.984110557694 -0.000183076344 -545.984162839588 -0.000052281893 -545.984169961516 -0.000007121928 -545.984173996092 -0.000004034576 -545.984174640067 -0.000000643975 -545.984174688895 -0.000000048828 -545.984174710949 -0.000000022054 -545.984174734868 -0.000000023920 -545.984174748869 -0.000000014001 -545.984174754021 -0.000000005152 -545.984174755220 -0.000000001199 -545.984174755874 -0.000000000654 -545.984174756711 -0.000000000837 -545.984174757798 -0.000000001087 -545.984174759870 -0.000000002072 -545.984174760298 -0.000000000427 -545.984174760321 -0.000000000023 -545.984174760 28 0.0000 5.391594660388e+02 -3.062512214546e+03 1.076521390498e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221013122 LenY= 3220910281 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 -545.780665615808 -545.862395990016 -0.081730374208 -545.959172540962 -0.096776550946 -545.979076280031 -0.019903739069 -545.983107304619 -0.004031024588 -545.986546737805 -0.003439433186 -545.988578871592 -0.002032133786 -545.990110499897 -0.001531628305 -545.991312666512 -0.001202166615 -545.991833571147 -0.000520904635 -545.991977704668 -0.000144133520 -545.992019636177 -0.000041931509 -545.992026900995 -0.000007264819 -545.992029417613 -0.000002516618 -545.992002963702 0.000026453911 -545.992003672954 -0.000000709252 -545.992003709829 -0.000000036875 -545.992003721250 -0.000000011422 -545.992003729711 -0.000000008461 -545.992003734664 -0.000000004953 -545.992003737681 -0.000000003016 -545.992003738206 -0.000000000525 -545.992003738270 -0.000000000064 -545.992003738274 -0.000000000005 -545.992003738286 -0.000000000011 -545.992003738 25 0.0000 5.391912842379e+02 -3.062906286770e+03 1.076703337802e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221013122 LenY= 3220910281 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 -545.758902290492 -545.851662504467 -0.092760213975 -545.965617817714 -0.113955313247 -545.987390880933 -0.021773063218 -545.991961199985 -0.004570319052 -545.995573940348 -0.003612740363 -545.997600180383 -0.002026240036 -545.999028754084 -0.001428573700 -545.999926512297 -0.000897758214 -546.000147320868 -0.000220808571 -546.000196510852 -0.000049189984 -546.000213784748 -0.000017273896 -546.000219483940 -0.000005699192 -546.000221632764 -0.000002148825 -546.000176870893 0.000044761871 -546.000177527077 -0.000000656183 -546.000177540655 -0.000000013578 -546.000177545457 -0.000000004802 -546.000177547305 -0.000000001848 -546.000177548248 -0.000000000943 -546.000177548933 -0.000000000685 -546.000177549174 -0.000000000240 -546.000177549250 -0.000000000076 -546.000177549262 -0.000000000013 -546.000177549278 -0.000000000016 -546.000177549269 0.000000000010 -546.000177549 26 0.0000 5.392237643825e+02 -3.063279482230e+03 1.076875031266e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221013122 LenY= 3220910281 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 -545.737463366771 -545.842143936063 -0.104680569292 -545.974454175012 -0.132310238950 -545.996803058332 -0.022348883320 -546.001518881429 -0.004715823097 -546.004893400530 -0.003374519101 -546.006572108572 -0.001678708042 -546.007672266542 -0.001100157970 -546.008244141535 -0.000571874993 -546.008350694442 -0.000106552907 -546.008380529257 -0.000029834815 -546.008395243830 -0.000014714574 -546.008399890238 -0.000004646408 -546.008350905375 0.000048984863 -546.008351594566 -0.000000689191 -546.008351614196 -0.000000019630 -546.008351623681 -0.000000009485 -546.008351627964 -0.000000004284 -546.008351630665 -0.000000002701 -546.008351632267 -0.000000001601 -546.008351632729 -0.000000000462 -546.008351632858 -0.000000000128 -546.008351632925 -0.000000000067 -546.008351632934 -0.000000000009 -546.008351632948 -0.000000000014 -546.008351632941 0.000000000007 -546.008351633 26 0.0000 5.392548322835e+02 -3.063629381990e+03 1.077035883488e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221013122 LenY= 3220910281 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 -545.720253446720 -545.835785306432 -0.115531859713 -545.984365287023 -0.148579980590 -546.006114659564 -0.021749372541 -546.010682522492 -0.004567862928 -546.013666626761 -0.002984104269 -546.014923824715 -0.001257197954 -546.015727037304 -0.000803212589 -546.016132447352 -0.000405410048 -546.016205470995 -0.000073023643 -546.016233394042 -0.000027923047 -546.016247097164 -0.000013703122 -546.016250150211 -0.000003053047 -546.016186904858 0.000063245353 -546.016187589511 -0.000000684654 -546.016187602711 -0.000000013200 -546.016187605623 -0.000000002912 -546.016187606791 -0.000000001168 -546.016187607251 -0.000000000460 -546.016187607588 -0.000000000337 -546.016187607678 -0.000000000090 -546.016187607707 -0.000000000029 -546.016187607715 -0.000000000009 -546.016187607735 -0.000000000020 -546.016187608 24 0.0000 5.392873063779e+02 -3.063958571706e+03 1.077185356910e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221013122 LenY= 3220910281 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 -545.713072497184 -545.835233692749 -0.122161195565 -545.993795701204 -0.158562008455 -546.014315873368 -0.020520172163 -546.018683741045 -0.004367867678 -546.021391278190 -0.002707537145 -546.022545411093 -0.001154132903 -546.023065656183 -0.000520245090 -546.023335865859 -0.000270209677 -546.023403674775 -0.000067808915 -546.023431252060 -0.000027577285 -546.023441827212 -0.000010575153 -546.023397206692 0.000044620520 -546.023397969984 -0.000000763292 -546.023398009064 -0.000000039079 -546.023398036127 -0.000000027064 -546.023398045476 -0.000000009349 -546.023398050520 -0.000000005044 -546.023398052445 -0.000000001925 -546.023398053351 -0.000000000906 -546.023398053719 -0.000000000368 -546.023398053867 -0.000000000148 -546.023398053896 -0.000000000028 -546.023398053913 -0.000000000017 -546.023398054 24 0.0000 5.393192182639e+02 -3.064241259202e+03 1.077311327432e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221013122 LenY= 3220910281 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 -545.722275244469 -545.842836275984 -0.120561031515 -546.001758821242 -0.158922545258 -546.020582104561 -0.018823283319 -546.024933485186 -0.004351380625 -546.027445808056 -0.002512322870 -546.028622437388 -0.001176629332 -546.029290158611 -0.000667721223 -546.029615327650 -0.000325169038 -546.029683503783 -0.000068176134 -546.029706204670 -0.000022700886 -546.029711984742 -0.000005780072 -546.029675721754 0.000036262988 -546.029676485394 -0.000000763641 -546.029676510016 -0.000000024622 -546.029676529019 -0.000000019003 -546.029676532999 -0.000000003981 -546.029676534615 -0.000000001616 -546.029676535201 -0.000000000586 -546.029676535394 -0.000000000193 -546.029676535455 -0.000000000061 -546.029676535484 -0.000000000029 -546.029676535494 -0.000000000010 -546.029676535503 -0.000000000009 -546.029676536 24 0.0000 5.393527543436e+02 -3.064451054184e+03 1.077399158581e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221013122 LenY= 3220910281 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 -545.745697667073 -545.856482650442 -0.110784983369 -546.009200244370 -0.152717593928 -546.024611831411 -0.015411587041 -546.029485581944 -0.004873750533 -546.032039061416 -0.002553479472 -546.033624428440 -0.001585367023 -546.034504130149 -0.000879701709 -546.034739367782 -0.000235237633 -546.034797151264 -0.000057783482 -546.034813088513 -0.000015937248 -546.034815792327 -0.000002703814 -546.034788455538 0.000027336789 -546.034789175086 -0.000000719548 -546.034789188747 -0.000000013662 -546.034789197812 -0.000000009064 -546.034789199195 -0.000000001383 -546.034789199638 -0.000000000444 -546.034789199834 -0.000000000196 -546.034789199878 -0.000000000044 -546.034789199884 -0.000000000006 -546.034789200 21 0.0000 5.393845592096e+02 -3.064501347076e+03 1.077407281345e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221013122 LenY= 3220910281 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 -545.762159253251 -545.865783483935 -0.103624230684 -546.014538211148 -0.148754727213 -546.027186946702 -0.012648735554 -546.032841083328 -0.005654136625 -546.035634300548 -0.002793217220 -546.037672578484 -0.002038277936 -546.038418310180 -0.000745731696 -546.038524950193 -0.000106640012 -546.038567167440 -0.000042217247 -546.038578185325 -0.000011017886 -546.038555825577 0.000022359748 -546.038556626486 -0.000000800909 -546.038556661562 -0.000000035076 -546.038556676667 -0.000000015105 -546.038556684639 -0.000000007972 -546.038556686564 -0.000000001925 -546.038556686967 -0.000000000403 -546.038556687024 -0.000000000057 -546.038556687051 -0.000000000027 -546.038556687075 -0.000000000025 -546.038556687075 0.000000000000 -546.038556687095 -0.000000000019 -546.038556687 23 0.0000 5.394169589876e+02 -3.064243838050e+03 1.077260652428e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221013122 LenY= 3220910281 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 -545.767834239847 -545.869407638107 -0.101573398259 -546.016185652559 -0.146778014452 -546.028983106374 -0.012797453815 -546.035189610808 -0.006206504433 -546.038133658745 -0.002944047938 -546.040222827281 -0.002089168536 -546.040892564483 -0.000669737202 -546.040996991901 -0.000104427418 -546.041042473266 -0.000045481365 -546.041053122134 -0.000010648868 -546.041039199266 0.000013922867 -546.041040016104 -0.000000816837 -546.041040045576 -0.000000029472 -546.041040057918 -0.000000012342 -546.041040062735 -0.000000004817 -546.041040064783 -0.000000002048 -546.041040065621 -0.000000000839 -546.041040065734 -0.000000000113 -546.041040065764 -0.000000000030 -546.041040065782 -0.000000000018 -546.041040065791 -0.000000000009 -546.041040065793 -0.000000000002 -546.041040066 23 -0.0000 5.394194999884e+02 -3.063326043097e+03 1.076798686178e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221013122 LenY= 3220910281 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 -545.765918280776 -545.868661548122 -0.102743267346 -546.017426469172 -0.148764921051 -546.030272735815 -0.012846266643 -546.036533681184 -0.006260945369 -546.039476045831 -0.002942364647 -546.041486592826 -0.002010546995 -546.042106470092 -0.000619877266 -546.042203677176 -0.000097207085 -546.042244694610 -0.000041017433 -546.042254257036 -0.000009562427 -546.042249802626 0.000004454410 -546.042250591950 -0.000000789324 -546.042250617107 -0.000000025157 -546.042250627674 -0.000000010567 -546.042250631767 -0.000000004094 -546.042250632891 -0.000000001124 -546.042250633528 -0.000000000637 -546.042250633625 -0.000000000098 -546.042250633656 -0.000000000030 -546.042250633668 -0.000000000012 -546.042250633673 -0.000000000005 -546.042250634 22 0.0000 5.394407025965e+02 -3.062004858699e+03 1.076128664183e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221013122 LenY= 3220910281 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 -545.767917885171 -545.870403552309 -0.102485667138 -546.018721843423 -0.148318291114 -546.031844266560 -0.013122423137 -546.038365473404 -0.006521206844 -546.041282246566 -0.002916773162 -546.043220038962 -0.001937792395 -546.043827899728 -0.000607860766 -546.043928398923 -0.000100499195 -546.043970072724 -0.000041673801 -546.043979677081 -0.000009604357 -546.043965117109 0.000014559971 -546.043965872772 -0.000000755662 -546.043965897339 -0.000000024567 -546.043965909088 -0.000000011749 -546.043965912686 -0.000000003599 -546.043965915045 -0.000000002359 -546.043965915809 -0.000000000764 -546.043965915933 -0.000000000124 -546.043965915955 -0.000000000022 -546.043965915977 -0.000000000022 -546.043965915995 -0.000000000018 -546.043965916 22 0.0000 5.394024877555e+02 -3.060194754202e+03 1.075241537243e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221013122 LenY= 3220910281 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 -545.767080126564 -545.870401060772 -0.103320934209 -546.020135044008 -0.149733983236 -546.033233406477 -0.013098362469 -546.039840041029 -0.006606634552 -546.042707694088 -0.002867653059 -546.044554597541 -0.001846903454 -546.045128025766 -0.000573428224 -546.045222372032 -0.000094346267 -546.045261741240 -0.000039369208 -546.045270903337 -0.000009162097 -546.045248999774 0.000021903563 -546.045249738305 -0.000000738531 -546.045249763217 -0.000000024912 -546.045249773448 -0.000000010231 -546.045249777636 -0.000000004187 -546.045249778755 -0.000000001119 -546.045249779384 -0.000000000629 -546.045249779499 -0.000000000115 -546.045249779545 -0.000000000046 -546.045249779548 -0.000000000003 -546.045249779560 -0.000000000012 -546.045249780 22 0.0000 5.393920886363e+02 -3.058231348473e+03 1.074263677189e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221013122 LenY= 3220910281 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 -545.767663156458 -545.871089688743 -0.103426532285 -546.020877547832 -0.149787859089 -546.034181342812 -0.013303794979 -546.040939871459 -0.006758528648 -546.043833902551 -0.002894031092 -546.045613054376 -0.001779151825 -546.046168643700 -0.000555589324 -546.046264186522 -0.000095542822 -546.046302925527 -0.000038739005 -546.046311982085 -0.000009056558 -546.046294140433 0.000017841652 -546.046294912507 -0.000000772074 -546.046294936969 -0.000000024462 -546.046294946427 -0.000000009459 -546.046294950390 -0.000000003963 -546.046294951637 -0.000000001247 -546.046294951904 -0.000000000267 -546.046294951985 -0.000000000081 -546.046294952027 -0.000000000042 -546.046294952036 -0.000000000010 -546.046294952040 -0.000000000004 -546.046294952 22 0.0000 5.393897582913e+02 -3.056362162493e+03 1.073327392573e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221013122 LenY= 3220910281 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 -545.767560897361 -545.871442839923 -0.103881942562 -546.022105374124 -0.150662534201 -546.035217001105 -0.013111626981 -546.041960708550 -0.006743707445 -546.044805991657 -0.002845283108 -546.046545409666 -0.001739418008 -546.047083991967 -0.000538582301 -546.047175706049 -0.000091714083 -546.047213769619 -0.000038063570 -546.047222675088 -0.000008905469 -546.047202576818 0.000020098271 -546.047203343771 -0.000000766954 -546.047203367007 -0.000000023236 -546.047203376246 -0.000000009239 -546.047203380129 -0.000000003883 -546.047203381181 -0.000000001052 -546.047203381628 -0.000000000447 -546.047203381744 -0.000000000116 -546.047203381775 -0.000000000031 -546.047203381797 -0.000000000022 -546.047203381795 0.000000000002 -546.047203382 22 0.0000 5.393613036135e+02 -3.054190176259e+03 1.072256434980e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221013122 LenY= 3220910281 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 -545.767865232116 -545.871874822427 -0.104009590311 -546.022641267820 -0.150766445392 -546.035970162213 -0.013328894393 -546.042879663318 -0.006909501105 -546.045780493049 -0.002900829731 -546.047442909581 -0.001662416533 -546.047957675825 -0.000514766243 -546.048049532441 -0.000091856617 -546.048086601751 -0.000037069310 -546.048095240629 -0.000008638877 -546.048078426493 0.000016814135 -546.048079231065 -0.000000804572 -546.048079253554 -0.000000022488 -546.048079261976 -0.000000008422 -546.048079264981 -0.000000003005 -546.048079266433 -0.000000001452 -546.048079267156 -0.000000000723 -546.048079267290 -0.000000000135 -546.048079267328 -0.000000000037 -546.048079267331 -0.000000000003 -546.048079267346 -0.000000000015 -546.048079267 22 0.0000 5.393693811547e+02 -3.052431299891e+03 1.071371109527e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221013122 LenY= 3220910281 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 -545.768512026050 -545.872593725877 -0.104081699827 -546.023608193299 -0.151014467422 -546.036797869411 -0.013189676112 -546.043725594572 -0.006927725160 -546.046610498527 -0.002884903955 -546.048238035807 -0.001627537280 -546.048744505669 -0.000506469863 -546.048834276185 -0.000089770515 -546.048871099205 -0.000036823021 -546.048879755854 -0.000008656649 -546.048855256716 0.000024499139 -546.048856042767 -0.000000786051 -546.048856064178 -0.000000021411 -546.048856071820 -0.000000007642 -546.048856075218 -0.000000003398 -546.048856076414 -0.000000001196 -546.048856076708 -0.000000000293 -546.048856076817 -0.000000000109 -546.048856076844 -0.000000000027 -546.048856076863 -0.000000000018 -546.048856076868 -0.000000000006 -546.048856077 22 0.0000 5.393479832978e+02 -3.050175797742e+03 1.070253615320e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221013122 LenY= 3220910281 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 -545.769477097367 -545.873342663535 -0.103865566168 -546.023966965755 -0.150624302220 -546.037344824537 -0.013377858781 -546.044380263447 -0.007035438910 -546.047328913328 -0.002948649881 -546.048933581409 -0.001604668081 -546.049431395363 -0.000497813954 -546.049521125779 -0.000089730416 -546.049557312181 -0.000036186402 -546.049566007625 -0.000008695445 -546.049534460657 0.000031546968 -546.049535268597 -0.000000807939 -546.049535290320 -0.000000021723 -546.049535298306 -0.000000007986 -546.049535301485 -0.000000003179 -546.049535302736 -0.000000001251 -546.049535303502 -0.000000000766 -546.049535303650 -0.000000000148 -546.049535303695 -0.000000000045 -546.049535303699 -0.000000000004 -546.049535303713 -0.000000000014 -546.049535304 22 0.0000 5.393431868795e+02 -3.048283771481e+03 1.069309515423e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221013122 LenY= 3220910281 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 -545.769244649748 -545.873504675782 -0.104260026034 -546.024893960964 -0.151389285182 -546.038095040380 -0.013201079416 -546.045139131851 -0.007044091471 -546.048066632304 -0.002927500453 -546.049618651129 -0.001552018826 -546.050098921201 -0.000480270071 -546.050184930666 -0.000086009465 -546.050220435079 -0.000035504413 -546.050229016896 -0.000008581817 -546.050189963481 0.000039053415 -546.050190730965 -0.000000767483 -546.050190752490 -0.000000021526 -546.050190761680 -0.000000009190 -546.050190764824 -0.000000003144 -546.050190766419 -0.000000001595 -546.050190767228 -0.000000000809 -546.050190767369 -0.000000000141 -546.050190767408 -0.000000000038 -546.050190767428 -0.000000000020 -546.050190767452 -0.000000000024 -546.050190767 22 0.0000 5.393366237927e+02 -3.046174697234e+03 1.068257837304e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221013122 LenY= 3220910281 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 -545.771426618069 -545.874947290387 -0.103520672318 -546.025168345543 -0.150221055156 -546.038541005669 -0.013372660125 -546.045663625125 -0.007122619457 -546.048649101851 -0.002985476726 -546.050205325342 -0.001556223491 -546.050691171911 -0.000485846569 -546.050780796619 -0.000089624708 -546.050817243643 -0.000036447024 -546.050826223891 -0.000008980249 -546.050793684961 0.000032538931 -546.050794449109 -0.000000764149 -546.050794470345 -0.000000021236 -546.050794479083 -0.000000008738 -546.050794482440 -0.000000003358 -546.050794483593 -0.000000001153 -546.050794484318 -0.000000000726 -546.050794484460 -0.000000000142 -546.050794484503 -0.000000000043 -546.050794484509 -0.000000000006 -546.050794484524 -0.000000000015 -546.050794485 22 0.0000 5.393232129110e+02 -3.044121305808e+03 1.067237488101e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221013122 LenY= 3220910281 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 -545.770086200283 -545.874386709719 -0.104300509435 -546.025953117863 -0.151566408145 -546.039199259694 -0.013246141830 -546.046355811225 -0.007156551531 -546.049329293601 -0.002973482376 -546.050802376097 -0.001473082496 -546.051254754536 -0.000452378439 -546.051339303053 -0.000084548516 -546.051374221872 -0.000034918819 -546.051382413513 -0.000008191641 -546.051353800513 0.000028613000 -546.051354612576 -0.000000812063 -546.051354632499 -0.000000019922 -546.051354640286 -0.000000007788 -546.051354643147 -0.000000002861 -546.051354644162 -0.000000001015 -546.051354644432 -0.000000000270 -546.051354644518 -0.000000000086 -546.051354644540 -0.000000000022 -546.051354644549 -0.000000000009 -546.051354644554 -0.000000000005 -546.051354645 22 0.0000 5.393267092956e+02 -3.042144002734e+03 1.066246671613e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221013122 LenY= 3220910281 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 -545.773856957595 -545.876754273211 -0.102897315616 -546.026082296612 -0.149328023401 -546.039479552459 -0.013397255847 -546.046702347689 -0.007222795229 -546.049735513883 -0.003033166194 -546.051254871536 -0.001519357653 -546.051735543413 -0.000480671877 -546.051827666846 -0.000092123433 -546.051865427113 -0.000037760267 -546.051874482010 -0.000009054897 -546.051853738411 0.000020743599 -546.051854531990 -0.000000793578 -546.051854552469 -0.000000020479 -546.051854560458 -0.000000007989 -546.051854563508 -0.000000003049 -546.051854564545 -0.000000001037 -546.051854565213 -0.000000000668 -546.051854565330 -0.000000000117 -546.051854565355 -0.000000000025 -546.051854565369 -0.000000000014 -546.051854565385 -0.000000000017 -546.051854565 22 0.0000 5.393023422311e+02 -3.039944442527e+03 1.065158522861e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221013122 LenY= 3220910281 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 -545.770407087538 -545.874893663065 -0.104486575527 -546.026807988156 -0.151914325091 -546.040086100145 -0.013278111989 -546.047333041438 -0.007246941293 -546.050336447157 -0.003003405719 -546.051766502904 -0.001430055746 -546.052200018607 -0.000433515703 -546.052281656522 -0.000081637915 -546.052315311254 -0.000033654732 -546.052323079746 -0.000007768492 -546.052302166478 0.000020913268 -546.052302938555 -0.000000772078 -546.052302957230 -0.000000018674 -546.052302964895 -0.000000007665 -546.052302967125 -0.000000002230 -546.052302968344 -0.000000001220 -546.052302968969 -0.000000000625 -546.052302969084 -0.000000000115 -546.052302969106 -0.000000000022 -546.052302969116 -0.000000000010 -546.052302969122 -0.000000000006 -546.052302969 22 0.0000 5.393197878454e+02 -3.038239307545e+03 1.064297303267e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221013122 LenY= 3220910281 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 -545.776680690394 -545.878703417026 -0.102022726632 -546.026882082104 -0.148178665078 -546.040155331824 -0.013273249720 -546.047434358321 -0.007279026497 -546.050537742985 -0.003103384664 -546.052055503441 -0.001517760456 -546.052541583092 -0.000486079651 -546.052636572843 -0.000094989751 -546.052675835544 -0.000039262701 -546.052685371464 -0.000009535920 -546.052672371141 0.000013000324 -546.052673158669 -0.000000787528 -546.052673180821 -0.000000022152 -546.052673190064 -0.000000009243 -546.052673193088 -0.000000003025 -546.052673194987 -0.000000001898 -546.052673195841 -0.000000000855 -546.052673195990 -0.000000000148 -546.052673196036 -0.000000000046 -546.052673196048 -0.000000000012 -546.052673196062 -0.000000000014 -546.052673196 22 0.0000 5.392816404182e+02 -3.036021920647e+03 1.063206648532e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221013122 LenY= 3220910281 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 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.000 0.000 0.000 0.000 0.000 0.000 147.108 -6.718 171.953 -2.022 8.978 141.840 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 C C C C H H C C H H C H H C H H H H H H C C C C H C H H C H H H H H H H 13 13 13 13 1 1 13 13 1 1 13 1 1 13 1 1 1 1 1 1 13 13 13 13 1 13 1 1 13 1 1 1 1 1 1 1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00028 0.00013 0.00028 -0.00009 -0.00001 -0.00009 -0.00010 -0.00001 -0.00005 0.00001 0.00012 0.00002 0.00005 0.00000 -0.00000 0.00001 0.00002 -0.00002 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