Gaussian 16 8-May-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 93 93 (5D, 7F) def2TZVP RwB97XD def2TZVP SP #p nosymm gfinput gfprint scf(maxcyc=200,xqc) wb97xd/def2tzvp sp guess=read geom=checkpoint 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 704.0176830000001 AuxInfo=1/0/N:1;2;3;4;7;8;9;10;12;13;18;19;20;21;23;24;28;29;30;31;32;34;39;43;48;51;53;58;63;64;65;66;68;70;78;82;86;90;62;47;52;57;74;76;77;17;38;75;5;6;11;14;15;16;22;25;26;27;33;35;36;37;40;41;42;44;45;46;49;50;54;55;56;59;60;61;67;69;71;72;73;79;80;81;83;84;85;87;88;89;91;92;93/rA:93nC0C0C0C0H0H0C0C0C0C0H0C0C0H0H0H0P0C0C0C0C0H0C0C0H0H0H0C0C0C0C0C0H0C0H0H0H0P0C0H0H0H0C0H0H0H0O0C0H0H0C0O0C0H0H0H0O0C0H0H0H0NiC0C0C0C0H0C0H0C0H0H0H0O0P0O0O0C0H0H0H0C0H0H0H0C0H0H0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8982,.57,-2.2636;3.1358,1.0912,.1391;3.9775,-.1435,-.1765;4.0885,-.3152,-1.6914;4.9889,.0315,.2206;3.5684,-1.0447,.2889;.5075,2.4083,-.2794;1.1435,3.6579,-.2185;-.8875,2.3542,-.0947;.4094,4.8141,.0352;2.2243,3.7166,-.3407;-1.6144,3.5178,.1724;-.9683,4.7484,.237;.9256,5.7749,.0916;-2.6924,3.4515,.3401;-1.5382,5.6547,.4523;-1.6599,.6974,-.1802;-3.0609,.7768,.9876;-4.3756,.7659,.5081;-2.8106,.8191,2.377;-5.4572,.7971,1.3843;-4.561,.7272,-.5671;-3.9151,.8659,3.2344;-5.2223,.8496,2.7547;-6.4765,.7812,.9937;-3.7393,.8995,4.3125;-6.0587,.8754,3.4565;-2.4176,.6482,-1.8538;-2.8305,-.5884,-2.3971;-2.5471,1.8188,-2.6134;-3.36,-.5927,-3.6937;-3.0701,1.7876,-3.9028;-2.2257,2.7758,-2.2005;-3.4774,.5724,-4.4456;-3.6847,-1.5442,-4.1221;-3.1591,2.7119,-4.477;-3.89,.5295,-5.456;1.3681,.7744,-.4575;3.1624,1.4499,1.6116;4.1985,1.6648,1.9121;2.5472,2.3354,1.825;2.7882,.6029,2.2028;.7373,.1746,-3.1512;1.1164,-.0481,-4.1595;.2365,-.7216,-2.7584;-.0016,.9849,-3.2191;2.8141,-.515,-2.2816;2.6056,1.8366,-2.7385;2.8457,1.7242,-3.807;1.9622,2.7194,-2.6212;3.9245,2.0054,-1.9749;3.6923,2.1888,-.5859;4.7297,3.1993,-2.4317;5.6562,3.2507,-1.8453;4.9813,3.0946,-3.495;4.1551,4.1238,-2.283;4.6931,.8534,-2.2088;4.9372,-1.4957,-2.094;4.9795,-1.5516,-3.1896;5.9537,-1.376,-1.6971;4.4944,-2.4166,-1.6934;.0077,-.7396,.3278;1.401,-1.949,.7566;1.9245,-2.0339,2.0541;1.8544,-2.8748,-.193;2.8945,-2.9827,2.3841;1.5523,-1.3653,2.8356;2.8137,-3.8346,.1338;1.4718,-2.8409,-1.2167;3.3471,-3.8855,1.422;3.2909,-3.0245,3.4023;3.147,-4.5499,-.6233;4.102,-4.6326,1.6777;-1.2882,-1.8547,1.0647;-1.2069,-3.2466,1.8253;-2.8204,-3.5929,2.0209;-.8777,-2.6166,3.3698;-3.7402,-2.6207,2.4557;-3.3757,-2.0921,3.3522;-3.9409,-1.8664,1.6767;-4.6824,-3.132,2.703;-.5076,-3.5234,4.3708;-1.3618,-4.1376,4.7109;.2928,-4.2082,4.0325;-.1302,-2.9535,5.2337;-1.4284,.7617,2.9688;-.7008,1.3699,2.4109;-1.4371,1.1247,4.0057;-1.08,-.2849,2.9728;-2.6974,-1.8887,-1.6538;-1.6607,-2.261,-1.6979;-2.9238,-1.8078,-.5822;-3.3467,-2.6567,-2.0949; g16 Output=NiOPOMe2Ph_PAdDPi1_09_opt_r_re_56ts_21irc_smcrcfc_s.log nprocshared=12 mem=36GB oldchk=NiOPOMe2Ph_PAdDPi1_09_opt_r_re_56ts_21irc_smcrcfc chk=NiOPOMe2Ph_PAdDPi1_09_opt_r_re_56ts_21irc_smcrcfc_s #p nosymm gfinput gfprint scf(maxcyc=200,xqc) wb97xd/def2tzvp sp guess 1/29=2,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=44,7=101,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,7=200,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 NiOPOMe2Ph_PAdDPi2_07_opt_re_56ts_21irc_smcrcfc_s Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 12 12 12 12 1 1 12 12 12 12 1 12 12 1 1 1 31 12 12 12 12 1 12 12 1 1 1 12 12 12 12 12 1 12 1 1 1 31 12 1 1 1 12 1 1 1 16 12 1 1 12 16 12 1 1 1 16 12 1 1 1 58 12 12 12 12 1 12 1 12 1 1 1 16 31 16 16 12 1 1 1 12 1 1 1 12 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 57.9353471 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 30.9737634 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 0 0 1 0 0 1 1 1 1 0 0 0 0 1 0 0 1 1 1 0 0 0 0 0 1 0 1 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 0 0 1 1 1 0 0 1 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 1 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 12.9400000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 12.9400000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 25.4800000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 12.9400000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /opt/g16/l101.exe) 0.10000e-02 0.10000e-05 F 93 1.00e+00 60 T 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. Grimme-D2 -0.1229449674 0.0809794 0.0616805 0.0480490 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= 1959 1959 1959 1959 1959 MxSgAt= 93 MxSgA2= 93. 1 Closed 1 1 1 -4458.13896525902 -4458.39950803084 -0.260542771824 -4459.20562880247 -0.806120771626 -4459.20571752134 -0.000088718867 -4459.20570860892 0.000008912419 -4459.20661588979 -0.000907280870 -4459.20667485467 -0.000058964884 -4459.20667644417 -0.000001589497 -4459.20667680793 -0.000000363767 -4459.20667686911 -0.000000061178 -4459.20667688328 -0.000000014170 -4459.20667688749 -0.000000004211 -4459.20667688875 -0.000000001253 -4459.20667688933 -0.000000000588 -4459.20667688919 0.000000000140 -4459.20667688916 0.000000000031 -4459.20667689 16 4.444590642400e+03 -2.841515067154e+04 1.056780209063e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 4831838208 LenX= 4823540242 LenY= 4819409186 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. 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2.32424 2.32498 2.33040 2.33468 2.33877 2.34204 2.34464 2.34628 2.35207 2.35436 2.36160 2.36462 2.36944 2.37012 2.37313 2.37784 2.38127 2.38791 2.39053 2.39415 2.39831 2.40121 2.40954 2.41305 2.41500 2.41874 2.42115 2.42428 2.42894 2.43071 2.43694 2.44093 2.44421 2.44736 2.45321 2.45818 2.46063 2.46566 2.46742 2.47254 2.47416 2.47809 2.48483 2.48930 2.49153 2.49703 2.50004 2.50435 2.50609 2.51590 2.51674 2.52349 2.52533 2.52768 2.52884 2.53302 2.53551 2.53713 2.53951 2.54682 2.54802 2.55239 2.55895 2.56016 2.56663 2.57047 2.57310 2.57360 2.58160 2.58283 2.58966 2.59042 2.59088 2.59671 2.59716 2.60381 2.60505 2.60843 2.61284 2.61475 2.61819 2.62206 2.62514 2.63054 2.63345 2.63626 2.63956 2.64741 2.65100 2.65175 2.65319 2.65847 2.66047 2.66440 2.66731 2.66835 2.67111 2.67763 2.67820 2.68095 2.68472 2.68705 2.69343 2.69463 2.69877 2.69967 2.70607 2.70713 2.70991 2.71389 2.71476 2.71971 2.72196 2.72585 2.72673 2.72969 2.73404 2.73675 2.74317 2.74350 2.74533 2.75097 2.75234 2.75596 2.75722 2.76076 2.76200 2.76465 2.77042 2.77274 2.77384 2.77607 2.77900 2.78189 2.78590 2.78744 2.79038 2.79148 2.79526 2.79684 2.80113 2.80332 2.80728 2.80992 2.81266 2.81519 2.81890 2.82319 2.82767 2.82926 2.83084 2.83498 2.83813 2.84113 2.84493 2.84826 2.84937 2.85287 2.85350 2.85575 2.85766 2.86040 2.86397 2.86558 2.86754 2.87496 2.87533 2.87815 2.87990 2.88347 2.88577 2.88775 2.89513 2.89712 2.90075 2.90239 2.90444 2.90926 2.91124 2.91333 2.91484 2.91626 2.91729 2.92555 2.92731 2.93198 2.93608 2.93757 2.93966 2.94334 2.95270 2.95453 2.95566 2.95931 2.96335 2.96596 2.97052 2.97167 2.97441 2.98160 2.98439 2.98695 2.99209 2.99539 2.99627 2.99949 3.00112 3.00800 3.01212 3.01321 3.01800 3.01854 3.02251 3.02904 3.03155 3.03427 3.03601 3.03819 3.04414 3.04802 3.05322 3.05817 3.06031 3.06658 3.07064 3.07478 3.08230 3.08613 3.09140 3.09413 3.09720 3.10376 3.10625 3.11227 3.11493 3.11922 3.12711 3.13328 3.13545 3.13807 3.14406 3.14875 3.15188 3.15721 3.16044 3.16454 3.16910 3.17341 3.17799 3.17993 3.18629 3.19248 3.19350 3.19672 3.20323 3.20447 3.21153 3.21250 3.21407 3.21827 3.21951 3.22437 3.23093 3.23230 3.23577 3.23951 3.24190 3.24338 3.24913 3.25126 3.25412 3.25891 3.26086 3.26272 3.26359 3.27005 3.27251 3.27438 3.27792 3.28019 3.28379 3.28546 3.28746 3.29456 3.29727 3.29953 3.30174 3.30664 3.31013 3.31131 3.31702 3.31910 3.32179 3.32401 3.32577 3.32768 3.33231 3.33499 3.33913 3.34030 3.34398 3.34835 3.35004 3.35517 3.35664 3.35936 3.36482 3.36750 3.36817 3.37327 3.37403 3.37560 3.37824 3.38369 3.38571 3.38888 3.39360 3.39386 3.39604 3.39669 3.40137 3.40530 3.40875 3.41018 3.41360 3.41800 3.42109 3.42204 3.42273 3.42614 3.42957 3.43385 3.43674 3.43922 3.44168 3.44372 3.44483 3.44866 3.45256 3.45473 3.45940 3.46287 3.46499 3.46647 3.46768 3.47137 3.47311 3.47595 3.47764 3.48030 3.48234 3.48745 3.49105 3.49328 3.49554 3.49865 3.50322 3.50502 3.50890 3.51178 3.51576 3.52203 3.52347 3.52489 3.52920 3.53201 3.53548 3.53575 3.53667 3.53936 3.54520 3.54900 3.55065 3.55185 3.55440 3.55971 3.56065 3.56327 3.56725 3.56933 3.57192 3.57385 3.58110 3.58386 3.58580 3.58970 3.59122 3.59282 3.59885 3.60242 3.60600 3.60907 3.61181 3.61425 3.61949 3.62268 3.62530 3.62803 3.63032 3.63555 3.63802 3.63907 3.64083 3.64819 3.65242 3.65459 3.65598 3.65993 3.66184 3.66566 3.66748 3.66920 3.67063 3.67218 3.68005 3.68263 3.68796 3.68941 3.69362 3.69551 3.69773 3.69962 3.70483 3.70758 3.71800 3.72154 3.72847 3.72995 3.73596 3.73746 3.74127 3.74318 3.74555 3.74856 3.75122 3.75545 3.75960 3.76785 3.77221 3.77329 3.77967 3.78357 3.78644 3.79074 3.79796 3.80187 3.80645 3.80688 3.81347 3.81639 3.82034 3.82680 3.83184 3.83418 3.84021 3.84039 3.84625 3.85058 3.85168 3.85697 3.86093 3.86884 3.87267 3.87768 3.87930 3.88145 3.88914 3.89474 3.90515 3.91061 3.92064 3.92225 3.92892 3.93618 3.94549 3.95390 3.96571 3.97932 3.98285 3.98815 3.99336 3.99521 4.00007 4.00469 4.01218 4.01442 4.01669 4.02088 4.02542 4.02887 4.03752 4.04359 4.04868 4.05210 4.06014 4.07056 4.07920 4.08139 4.09147 4.09944 4.10596 4.11350 4.11964 4.12830 4.13476 4.14200 4.14868 4.15241 4.15726 4.16822 4.16916 4.17906 4.18285 4.18659 4.19477 4.19994 4.20455 4.20912 4.21467 4.22188 4.22804 4.23068 4.23634 4.23958 4.24320 4.24555 4.24954 4.25129 4.25624 4.26500 4.26917 4.27384 4.27633 4.28349 4.28513 4.28781 4.29005 4.29406 4.29682 4.30222 4.30359 4.30650 4.31022 4.31343 4.31639 4.31852 4.32227 4.32631 4.32790 4.33057 4.33409 4.33456 4.34789 4.35214 4.35661 4.36143 4.36222 4.36561 4.37603 4.37883 4.38400 4.39121 4.39564 4.40054 4.40680 4.41374 4.41720 4.42183 4.42523 4.42974 4.43586 4.44281 4.44453 4.45452 4.46209 4.46289 4.46985 4.47099 4.47590 4.48347 4.48967 4.49549 4.50173 4.51234 4.51893 4.52348 4.53109 4.53509 4.54226 4.56204 4.56648 4.57121 4.57557 4.59191 4.59725 4.60260 4.61758 4.62155 4.63819 4.64786 4.65519 4.67316 4.67579 4.67932 4.68635 4.68935 4.69285 4.69669 4.70209 4.70829 4.71494 4.71842 4.74255 4.74312 4.75143 4.75662 4.76424 4.76533 4.77337 4.77882 4.79750 4.80784 4.81487 4.82807 4.84220 4.84866 4.86042 4.86447 4.87403 4.87993 4.88498 4.89284 4.89909 4.90087 4.91724 4.92035 4.93383 4.96234 4.96550 4.97548 5.00420 5.00914 5.02139 5.03138 5.04245 5.04638 5.05280 5.07836 5.08671 5.08984 5.11047 5.13839 5.16861 5.17813 5.19540 5.20202 5.21556 5.22417 5.23179 5.24399 5.25161 5.26232 5.26927 5.27465 5.28154 5.28931 5.29017 5.29957 5.30725 5.31167 5.31991 5.32498 5.32743 5.33494 5.36928 5.38996 5.39845 5.39957 5.42329 5.44002 5.44760 5.44911 5.45768 5.46659 5.47934 5.48474 5.48981 5.50523 5.51292 5.53437 5.54540 5.55076 5.55735 5.56933 5.57784 5.59816 5.60294 5.60656 5.61825 5.62652 5.62978 5.63687 5.64963 5.66378 5.67170 5.68409 5.68926 5.71097 5.73588 5.74215 5.74640 5.78251 5.80550 5.83335 5.88433 5.89072 5.91121 5.91528 5.93716 5.98161 6.00444 6.03616 6.04416 6.09719 6.10990 6.11809 6.19724 6.20241 6.25105 6.30854 6.31836 6.37395 6.38863 6.45062 6.45281 6.58765 6.66282 6.71575 6.75533 6.76010 6.79173 6.82846 6.85538 6.86551 6.92489 6.93011 6.95877 6.96406 7.00369 7.02637 7.07209 7.08508 7.11588 7.13904 7.15697 7.17772 7.18695 7.26024 7.37547 7.47090 7.49040 7.51733 7.55136 7.64015 7.65209 7.86766 8.05012 8.07439 8.09219 8.12268 8.17249 8.18100 8.23580 8.31078 15.74746 16.07718 16.55351 22.28738 22.30787 22.38253 22.49028 22.50450 22.51994 22.52431 22.54895 22.57984 22.61118 22.63681 22.67313 22.72185 22.74232 22.74592 22.75587 22.76954 22.78061 22.79780 22.80465 22.81807 22.86436 22.87830 22.88803 22.93060 22.93210 22.96379 22.97915 22.98582 23.01166 23.01851 23.05116 23.05835 23.19944 23.27965 23.40704 23.44499 23.45515 44.06834 44.07794 44.30904 44.73694 44.76799 44.88847 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 C C C C H H C C C C H C C H H H P C C C C H C C H H H C C C C C H C H H H P C H H H C H H H O C H H C O C H H H O C H H H Ni C C C C H C H C H H H O P O O C H H H C H H H C H H H C H H H 0.400700 0.416931 -0.385745 0.372164 0.105489 0.171690 -0.091157 -0.304233 -0.097947 -0.120986 0.197926 -0.165727 -0.117312 0.127837 0.166471 0.128913 0.544667 -0.090098 -0.064684 0.038150 -0.186508 0.158225 -0.249886 -0.062476 0.118692 0.110187 0.120914 -0.059425 -0.000814 -0.117884 -0.208436 -0.171822 0.154550 -0.087160 0.117411 0.120265 0.124119 0.271141 -0.358725 0.130753 0.140212 0.140193 -0.412321 0.136728 0.137385 0.137212 -0.333003 -0.349734 0.111373 0.143832 0.302888 -0.369443 -0.356726 0.135098 0.129312 0.116283 -0.315296 -0.351860 0.122542 0.119996 0.132900 -0.375286 0.304227 -0.255672 -0.171973 -0.141465 0.158166 -0.173934 0.119146 -0.100607 0.104573 0.111861 0.107094 -0.623751 0.543203 -0.388287 -0.392944 -0.134969 0.111292 0.077009 0.103609 -0.188680 0.111616 0.116234 0.100580 -0.339951 0.124809 0.114792 0.179215 -0.293682 0.145238 0.147914 0.126880 -0.00000 -0.0046 8.2740 -3.0022 8.8018 -298.7985 -313.7475 -294.6669 -8.0665 6.0892 5.2559 3.6058 -11.3432 7.7374 -8.0665 6.0892 5.2559 -50.4363 141.8116 28.5989 57.0536 2.9265 24.8560 -37.5329 -1.8253 -35.7109 -28.5934 -15276.8113 -9485.6985 -8167.8242 -96.2818 1108.4474 -192.1092 1639.0957 1269.1320 1429.0732 -4193.5889 -3804.0127 -3007.3523 537.3559 450.2719 -15.4005 GINC-CHEM-DN701 TKR 2024-05-08T00:00:00.000 0 NiOPOMe2Ph_PAdDPi2_07_opt_re_56ts_21irc_smcrcfc_s 0 1 Version=ES64L-G16RevC.01 HF=-4459.2066769 RMSD=3.091e-09 Dipole=-0.0018003,3.2552267,-1.1811428 Quadrupole=2.6808229,-8.4333856,5.7525627,-5.9972259,4.5271731,3.9076572 PG=C01 [X(C38H45Ni1O6P3)] 0 1.898234977 0.5699682877 -2.2636115556 0 3.1358392915 1.0911667152 0.1390634412 0 3.9774527427 -0.1434525757 -0.1765334701 0 4.0884781081 -0.3152027979 -1.6914361222 0 4.9889272048 0.0315305788 0.2205652235 0 3.5683541355 -1.0446525075 0.288890377 0 0.5074733467 2.4082601384 -0.2794420925 0 1.143494017 3.6579211515 -0.2184912298 0 -0.8875099422 2.3542349441 -0.0946999058 0 0.4093619718 4.8140940755 0.0352229168 0 2.2243413263 3.7165834385 -0.3407407378 0 -1.614386855 3.5178152264 0.1723530221 0 -0.968317729 4.7483890908 0.2370394842 0 0.9255640109 5.7748506358 0.0915722998 0 -2.6923849347 3.4515220833 0.3401326758 0 -1.5381510413 5.6546663078 0.4523189923 0 -1.6599374776 0.6973802348 -0.1801800906 0 -3.0608804777 0.7767999733 0.9876006451 0 -4.3756431026 0.7659312578 0.5080821427 0 -2.8106153796 0.8190732205 2.3769951226 0 -5.4572275096 0.7970783668 1.3843501528 0 -4.5609642562 0.7271600029 -0.5671031694 0 -3.9151175849 0.8658838925 3.2343809873 0 -5.222284872 0.8496248583 2.754660554 0 -6.4764846537 0.7811562716 0.9937261073 0 -3.739260432 0.8994681991 4.3125122478 0 -6.0587482019 0.875429684 3.4565445027 0 -2.4175642244 0.6482388306 -1.8538488817 0 -2.8304649706 -0.5883629724 -2.3970872532 0 -2.5471424216 1.818825284 -2.6134041382 0 -3.359976543 -0.5926641921 -3.6937188367 0 -3.0701107892 1.7876178851 -3.9027892498 0 -2.2256543101 2.7757872499 -2.2005203803 0 -3.4773552335 0.5724443272 -4.4456420562 0 -3.684685769 -1.5442228183 -4.1220945981 0 -3.1591361218 2.7119280756 -4.4770158974 0 -3.8900271127 0.5294648482 -5.4559740938 0 1.3681321624 0.7743639668 -0.4575106462 0 3.1623729471 1.4499362376 1.6115716635 0 4.1984618659 1.6648125178 1.9120709599 0 2.5471913111 2.3354213333 1.8250359513 0 2.7882015908 0.6029263729 2.2027943995 0 0.7372892324 0.1746234125 -3.1511981416 0 1.1163719873 -0.0481189164 -4.1595280579 0 0.2365440779 -0.7216492924 -2.7583548046 0 -0.001599589 0.9848612602 -3.2190967098 0 2.8140628528 -0.5149899049 -2.2815797042 0 2.6055998708 1.8365830799 -2.7385284808 0 2.845670994 1.7241829464 -3.8070073395 0 1.9621893743 2.7193544995 -2.6211925595 0 3.9244718532 2.0054005199 -1.9748987499 0 3.6922512021 2.1888388974 -0.5858690786 0 4.7296547937 3.1993477918 -2.4316528132 0 5.6561930254 3.2506619874 -1.8452522062 0 4.9813311679 3.0945907737 -3.4949738235 0 4.1550868832 4.1237564711 -2.2830174158 0 4.6930865431 0.8533876726 -2.208790818 0 4.937209613 -1.495676428 -2.0939778439 0 4.9794650489 -1.5515586837 -3.1896021377 0 5.9537172054 -1.3760389409 -1.6971331651 0 4.4943769529 -2.4165675759 -1.6933964022 0 0.007707602 -0.7396036253 0.3278138307 0 1.4009641481 -1.9489901187 0.7566302555 0 1.9245116904 -2.0338911603 2.0540943425 0 1.8544021405 -2.8747670617 -0.1929539919 0 2.8945193552 -2.9827094267 2.3840636484 0 1.5523215869 -1.3652653232 2.8356105067 0 2.8137296509 -3.834579611 0.133763374 0 1.4718168718 -2.8408980928 -1.2166866587 0 3.3470548143 -3.8854588684 1.4220073823 0 3.2908619295 -3.0245351976 3.402260057 0 3.1470041689 -4.5499371311 -0.6233106844 0 4.1019951991 -4.6326432 1.6776728718 0 -1.2881739069 -1.8547102199 1.0646682228 0 -1.2068811336 -3.246578169 1.8253187753 0 -2.8204156617 -3.5929256659 2.0209301826 0 -0.8776976464 -2.6166242805 3.3697868233 0 -3.7402016731 -2.6206900941 2.4556912178 0 -3.3757220972 -2.0921183416 3.3522262351 0 -3.9409216743 -1.866396569 1.6766830108 0 -4.6823586975 -3.1319892682 2.7030481212 0 -0.5075984812 -3.5233747193 4.3707968043 0 -1.3617941873 -4.1375817816 4.7108684853 0 0.2927838801 -4.2081574485 4.0324628811 0 -0.130174069 -2.9534795584 5.2337448037 0 -1.4283575865 0.7617089046 2.9687553797 0 -0.7008348828 1.369859367 2.4109173083 0 -1.4371029255 1.1246723974 4.0056793346 0 -1.0799814554 -0.2849488472 2.972759007 0 -2.6974468111 -1.8886933659 -1.6537570081 0 -1.6607257291 -2.2609815248 -1.6979186336 0 -2.923771799 -1.8078290786 -0.5822090587 0 -3.3466857729 -2.6566941908 -2.0949480378