Gaussian 16 GINC-CYRO STEFANO Products ES64L-G16RevC.02 24-Oct-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 45 45 (5D, 7F) def2SVP UwB97XD def2SVP Scan #p nosymm opt=(GIC,Modredundant,maxstep=4,Loose) uwb97xd/def2svp scrf=(smd,solvent=dichloromethane) Guess=(mix,always) 341.2146609999998 0 2 AuxInfo=1/0/N:18,31,42,14,16,27,29,38,40,12,13,25,26,36,37,1,3,11,2,24,35,9,8,10,23,22/E:(2,3)(4,5)(6,7,8,9)(10,11)(12,13,14,15)(16,17)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3,24.1,25.1,26.4/rA:45nCC3CHHHHNC3O1C3C3C3C3HC3HC3HHHP4O1C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:s1;s2;s1;s1;s3;s3;s1s3;s2;s9;s9;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s18;s8;s22;s22;s24;s24;s25;s25;s26;s26;s27s29;s27;s29;s31;s22;s35;s35;s36;s36;s37;s37;s38s40;s38;s40;s42;/rC:-.4728,3.0355,1.1203;.3968,2.3653,.1085;.1481,1.0297,.7413;.0785,3.6773,1.8335;-1.3265,3.6095,.7215;1.028,.6018,1.259;-.286,.2521,.0887;-.8217,1.6919,1.6415;.9982,2.9197,-1.0689;.837,4.1228,-1.3003;1.7731,2.0569,-2.0201;2.2647,.79,-1.6783;2.0249,2.562,-3.3033;2.9872,.0412,-2.6066;2.1114,.382,-.6787;2.7391,1.8109,-4.2317;1.6485,3.5545,-3.5582;3.2215,.5471,-3.8848;3.3717,-.942,-2.3265;2.9232,2.2122,-5.231;3.7846,-.043,-4.6118;-.9374,1.3375,3.2814;.2685,1.5576,4.1503;-2.3423,2.3631,3.7977;-3.481,2.5366,2.9997;-2.266,2.9892,5.0466;-4.5358,3.3251,3.4546;-3.5392,2.0617,2.0175;-3.3243,3.7767,5.499;-1.3689,2.8576,5.656;-4.4585,3.9432,4.7044;-5.4215,3.461,2.8299;-3.2615,4.2642,6.4746;-5.2871,4.5613,5.0584;-1.4408,-.4064,3.2566;-2.4035,-.8977,2.3647;-.8341,-1.2725,4.1722;-2.7576,-2.2447,2.396;-2.8721,-.2271,1.6406;-1.1916,-2.6204,4.2011;-.0779,-.8808,4.8563;-2.153,-3.1056,3.3147;-3.5072,-2.6262,1.699;-.7159,-3.2942,4.9174;-2.4321,-4.1617,3.3369; g16 /opt/share/sw/Gaussian16/g16/l1.exe "/tmp/Gau-2241225.inp" -scrdir="/tmp/" chk=int1toint2_wB97XD_def2svp_SMD-DCM_scan.chk mem=64gb nproc=16 #p nosymm opt=(GIC,Modredundant,maxstep=4,Loose) uwb97xd/def2svp scrf= 1/7=-1,8=4,18=20,19=15,26=3,38=1,145=903/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=9,74=-58,116=2/1,2,3 4/13=-1/1 5/5=2,38=5,53=9/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=-1,8=4,18=20,19=15,26=3,145=903/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=9,74=-58,116=2/1,2,3 4/13=-1/1 5/5=2,38=5,53=9/2 7/30=1/1,2,3,16 1/7=-1,8=4,18=20,19=15,26=3,145=903/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Products 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 12 12 12 1 1 1 1 14 12 16 12 12 12 12 1 12 1 12 1 1 1 31 16 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 1 1 1 1 2 0 0 0 0 0 0 1 0 1 0 1 1 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /opt/share/sw/Gaussian16/g16/l101.exe) Berny optimization. 0.10000e-02 0.10000e-05 F 45 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. 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-0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00003 0.00001 -0.00003 0.00000 -0.00003 0.00001 0.00002 -0.00007 0.00005 -0.00004 0.00004 -0.00004 0.00006 -0.00001 0.00003 0.00002 -0.00005 -0.00001 -0.00014 -0.00010 -0.00010 -0.00006 -0.00002 -0.00008 -0.00004 -0.00010 -0.00008 -0.00014 -0.00005 0.00013 0.00016 -0.00009 0.00009 0.00012 0.00003 0.00002 0.00007 0.00005 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00063 -0.00057 -0.00054 -0.00048 -0.00051 -0.00045 -0.00063 -0.00060 -0.00056 -0.00053 -0.00062 -0.00058 0.00003 0.00003 -0.00002 -0.00003 -0.00002 -0.00002 0.00003 0.00003 0.00001 0.00001 0.00002 0.00002 -0.00003 -0.00003 -0.00003 -0.00004 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00005 -0.00005 0.00001 0.00001 0.00005 0.00005 0.00001 0.00003 0.00001 0.00002 -0.00001 -0.00003 -0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00002 2.81004 2.07563 2.06731 2.76251 2.80864 2.80857 2.07609 2.06805 2.76389 4.40873 2.30055 2.82005 2.64792 2.65045 2.63404 2.06187 2.62784 2.06318 2.63554 2.06368 2.64014 2.06387 2.06456 2.87789 3.45176 3.45448 2.65044 2.65160 2.63486 2.06011 2.63333 2.06398 2.63653 2.06457 2.63682 2.06486 2.06475 2.64884 2.64772 2.63325 2.06139 2.63528 2.06434 2.63816 2.06503 2.63612 2.06489 2.06466 2.05156 2.06180 1.11319 2.02119 2.04499 1.99405 1.64353 2.17843 2.29654 2.05362 2.07891 1.11321 2.01246 2.04500 1.98652 1.67980 2.32625 2.09848 2.07766 2.08310 2.12126 2.14739 2.05050 2.08529 2.09534 2.10451 2.08308 2.10029 2.07516 2.10766 2.09653 2.08970 2.09695 2.09269 2.09379 2.09670 2.09595 2.09325 2.09397 2.47504 1.63379 1.54208 1.92547 1.91761 1.90504 2.17619 2.02718 2.07871 2.09842 2.11017 2.07453 2.10203 2.07824 2.10292 2.10037 2.08434 2.09847 2.09710 2.08893 2.09716 2.08960 2.09647 2.09710 2.16524 2.03527 2.08075 2.09945 2.10636 2.07738 2.10060 2.07853 2.10405 2.09817 2.08598 2.09902 2.09682 2.08916 2.09720 2.09054 2.09538 2.09727 1.08293 -2.59182 -2.64018 -0.03175 -0.81064 1.79779 0.83144 -2.95547 -1.07214 1.42414 2.76473 -1.02218 -1.08277 2.62433 0.81011 2.65063 0.07454 -1.73968 0.15401 -2.93662 2.55099 -0.53965 -0.83198 2.84104 1.07402 -1.53615 -2.78763 0.88539 -1.25069 1.01851 2.92247 1.12662 -2.88736 -0.98340 -0.42747 2.71422 2.76640 -0.37509 3.12760 -0.03844 -0.01410 3.10305 -3.11769 0.01014 0.02401 -3.13136 -0.00586 3.13508 -3.12332 0.01763 -0.01386 3.12649 -3.14142 -0.00108 0.01616 -3.13102 -3.12478 0.01122 -0.00629 3.14090 3.13655 0.00055 0.43843 -2.65226 3.05070 -0.03998 -1.12382 2.06868 -0.80819 2.26614 2.93279 -0.27607 0.81933 -2.38953 -3.10672 0.02245 -0.01743 3.11174 3.11170 -0.02977 0.01801 -3.12345 0.00675 -3.14020 -3.12267 0.01357 -0.00787 3.13441 3.13360 -0.00731 0.00361 3.13969 -3.13259 0.00349 -0.00305 -3.13913 3.13785 0.00177 3.06535 -0.07478 -0.00734 3.13572 -3.07298 0.06745 0.00477 -3.13799 0.00171 -3.13382 -3.14132 0.00633 0.00344 -3.14087 -3.13697 0.00190 0.00654 -3.13687 -3.14116 -0.00138 -0.00911 3.13430 3.13521 -0.00456 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.002909 0.000566 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.354557e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 1 1 2 2 3 3 3 8 9 9 11 11 12 12 13 13 14 14 16 16 18 22 22 22 24 24 25 25 26 26 27 27 29 29 31 35 35 36 36 37 37 38 38 40 40 42 2 4 5 8 3 9 6 7 8 22 10 11 12 13 14 15 16 17 18 19 18 20 21 23 24 35 25 26 27 28 29 30 31 32 31 33 34 36 37 38 39 40 41 42 43 42 44 45 1.487 1.0984 1.094 1.4618 1.4863 1.4863 1.0986 1.0944 1.4626 2.333 1.2174 1.4923 1.4012 1.4026 1.3939 1.0911 1.3906 1.0918 1.3947 1.092 1.3971 1.0922 1.0925 1.5229 1.8266 1.828 1.4025 1.4032 1.3943 1.0902 1.3935 1.0922 1.3952 1.0925 1.3953 1.0927 1.0926 1.4017 1.4011 1.3935 1.0908 1.3945 1.0924 1.3961 1.0928 1.395 1.0927 1.0926 -DE/DX = -0.0011|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.001|-DE/DX = -0.0011|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.001|-DE/DX = 0.004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 2 2 2 4 4 5 1 1 3 2 2 2 6 6 7 1 1 3 2 2 10 9 9 12 11 11 14 11 11 16 12 12 18 13 13 18 14 14 16 8 8 8 23 23 24 22 22 25 24 24 27 24 24 29 25 25 31 26 26 31 27 27 29 22 22 36 35 35 38 35 35 40 36 36 42 37 37 42 38 38 40 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 8 8 8 9 9 9 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 18 18 18 22 22 22 22 22 22 24 24 24 25 25 25 26 26 26 27 27 27 29 29 29 31 31 31 35 35 35 36 36 36 37 37 37 38 38 38 40 40 40 42 42 42 4 5 8 5 8 8 3 9 9 6 7 8 7 8 8 3 22 22 10 11 11 12 13 13 14 15 15 16 17 17 18 19 19 18 20 20 16 21 21 23 24 35 24 35 35 25 26 26 27 28 28 29 30 30 31 32 32 31 33 33 29 34 34 36 37 37 38 39 39 40 41 41 42 43 43 42 44 44 40 45 45 117.5475 118.1308 63.7816 115.8056 117.1698 114.2501 94.1679 124.8137 131.5811 117.665 119.11 63.7823 115.3047 117.1714 113.8203 96.2473 133.276 120.2411 119.0408 119.3525 121.5402 123.0362 117.485 119.4787 120.0537 120.58 119.3518 120.3374 118.8984 120.7594 120.1226 119.7311 120.1463 119.9024 119.9652 120.1324 120.0895 119.9341 119.9756 141.8087 93.6061 88.3626 110.3195 109.8717 109.1484 124.686 116.1498 119.1017 120.2306 120.9029 118.8627 120.4371 119.0741 120.4887 120.3422 119.4233 120.2337 120.1548 119.6868 120.1584 119.7254 120.119 120.1549 124.0602 116.6126 119.2171 120.2901 120.6857 119.0242 120.3566 119.0897 120.5537 120.2165 119.5171 120.2655 120.1388 119.7 120.161 119.7783 120.0567 120.1648 -DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = -0.0016|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = 0.0002|-DE/DX = 0.0013|-DE/DX = -0.0006|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0016|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = 0.0002|-DE/DX = 0.0013|-DE/DX = -0.0007|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 4 4 5 5 8 8 2 2 4 4 5 5 1 1 1 9 9 9 1 1 3 3 2 2 6 6 7 7 1 1 1 3 3 3 2 2 10 10 9 9 13 13 9 9 12 12 11 11 15 15 11 11 17 17 12 12 19 19 13 13 20 20 8 8 23 23 35 35 8 8 23 23 24 24 22 22 26 26 22 22 25 25 24 24 28 28 24 24 30 30 25 25 32 32 26 26 33 33 22 22 37 37 22 22 36 36 35 35 39 39 35 35 41 41 36 36 43 43 37 37 44 44 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 22 22 22 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 35 35 35 35 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 2 2 2 2 2 2 8 8 8 8 8 8 3 3 3 3 3 3 9 9 9 9 8 8 8 8 8 8 22 22 22 22 22 22 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 24 24 24 24 24 24 35 35 35 35 35 35 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 31 31 31 31 36 36 36 36 37 37 37 37 38 38 38 38 40 40 40 40 42 42 42 42 42 42 42 42 3 9 3 9 3 9 3 22 3 22 3 22 6 7 8 6 7 8 10 11 10 11 1 22 1 22 1 22 23 24 35 23 24 35 12 13 12 13 14 15 14 15 16 17 16 17 18 19 18 19 18 20 18 20 16 21 16 21 14 21 14 21 25 26 25 26 25 26 36 37 36 37 36 37 27 28 27 28 29 30 29 30 31 32 31 32 31 33 31 33 29 34 29 34 27 34 27 34 38 39 38 39 40 41 40 41 42 43 42 43 42 44 42 44 40 45 40 45 38 45 38 45 62.0491 -148.5011 -151.2693 -1.8195 -46.4448 103.005 47.637 -169.3321 -61.4316 81.5993 158.4048 -58.5643 -62.0415 150.3634 46.4141 151.8689 4.2738 -99.6756 8.8324 -168.2499 146.1663 -30.916 -47.6677 162.7841 61.5388 -88.0094 -159.7147 50.7371 -71.6568 58.3488 167.4356 64.5561 -165.4383 -56.3515 -24.494 155.5125 158.4991 -21.4944 179.1983 -2.2015 -0.8083 177.7919 -178.6296 0.5803 1.3767 -179.4134 -0.336 179.6268 -178.9534 1.0095 -0.7954 179.1333 -179.9905 -0.0618 0.9259 -179.3946 -179.0368 0.6427 -0.3597 179.961 179.7118 0.0324 25.156 -151.9303 174.823 -2.2633 -64.3613 118.5524 -46.2696 129.8744 168.0687 -15.7874 46.9798 -136.8763 -178.0036 1.2846 -0.9971 178.2911 178.2883 -1.7046 1.0303 -178.9626 0.3859 -179.9207 -178.9167 0.7767 -0.4493 179.5902 179.5435 -0.417 0.2071 179.8906 -179.4838 0.1997 -0.1757 -179.859 179.7846 0.1013 175.6323 -4.2839 -0.4175 179.6663 -176.0696 3.8639 0.2705 -179.796 0.0974 -179.5561 -179.985 0.3615 0.1976 -179.957 -179.7349 0.1105 0.3734 -179.729 -179.9757 -0.0781 -0.5203 179.5822 179.635 -0.2625 -DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 12 Grimme-D2 -0.0336305707 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.2146609999998 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6.618111 1.401708 0.000000 5.507702 5.165022 4.198163 6.011599 6.056756 4.764341 3.564497 4.057190 5.623484 6.336779 5.623235 5.690145 6.085895 6.189584 5.731256 6.544877 6.382129 6.589800 6.571752 7.151010 7.225306 2.756731 3.001396 4.127225 4.934192 4.885055 6.179022 4.864374 6.140046 4.738339 6.700713 6.928209 6.865570 7.746369 1.401117 2.417687 0.000000 5.586233 4.678540 4.295964 6.404735 5.996557 5.248267 3.468147 4.278729 4.378554 5.045684 3.814291 4.051864 3.778739 4.229348 4.598857 3.959093 4.137344 4.176784 4.861474 4.428148 4.772119 4.142674 5.165315 4.795868 4.819564 5.895760 5.910202 4.317630 6.814516 6.236894 6.823133 6.261913 7.730071 7.744276 2.424217 1.393457 2.788533 0.000000 3.894083 3.254926 3.390305 4.871062 4.056581 4.455353 3.094233 2.775968 2.894433 3.264366 3.040574 3.876140 3.192341 4.645540 4.337905 4.085062 3.151994 4.729164 5.508821 4.644304 5.630551 3.038703 4.444404 3.148956 2.819962 4.433471 3.948486 2.181291 5.222391 5.044643 5.026722 4.266930 6.250966 5.957849 2.171487 1.090844 3.413435 2.146310 0.000000 6.479388 5.863911 4.914203 7.028243 7.065377 5.526493 4.043594 5.025383 6.109858 6.900255 5.762027 5.657874 6.054137 5.837800 5.828412 6.212143 6.472417 6.103465 6.120178 6.736068 6.557419 4.074015 4.387971 5.303173 5.923415 6.098042 7.122253 5.722927 7.267726 6.006950 7.722178 7.761837 7.998194 8.726576 2.425443 2.790165 1.394531 2.414397 3.880872 0.000000 5.842660 5.719935 4.635208 6.193960 6.410548 4.998413 4.144648 4.461685 6.377025 7.075122 6.519078 6.545102 7.081546 7.109365 6.452485 7.595592 7.359478 7.605192 7.422514 8.228553 8.245542 2.835089 2.505240 4.342327 5.378782 4.873001 6.601586 5.457228 6.197476 4.490979 6.954902 7.453943 6.805758 8.007701 2.155168 3.404301 1.092403 3.880903 4.313612 2.164921 0.000000 6.513595 5.655909 4.955399 7.199960 7.041105 5.740099 3.999910 5.117333 5.577345 6.346637 4.965618 4.899743 5.027220 4.882175 5.300114 5.000173 5.486155 4.923167 5.256835 5.441319 5.315296 4.626544 5.302849 5.581410 5.879954 6.534080 7.011618 5.502419 7.567276 6.660803 7.780462 7.477531 8.388475 8.730667 2.803042 2.418420 2.417468 1.396055 3.399820 1.394973 3.410859 0.000000 5.975147 4.917278 4.791849 6.861400 6.310530 5.797922 3.994979 4.817624 4.297036 4.885049 3.470911 3.789029 3.091760 3.754046 4.555282 3.040580 3.472554 3.388827 4.492656 3.387611 3.933346 5.011051 6.149341 5.434307 5.193694 6.574580 6.151001 4.566941 7.351886 7.038880 7.168256 6.319695 8.299934 8.008489 3.410946 2.153209 3.881281 1.092769 2.461109 3.407332 4.973632 2.163541 0.000000 7.415716 6.822238 5.759672 7.879756 8.049601 6.246722 4.869967 5.970635 7.136832 7.966595 6.737711 6.500210 7.038790 6.561676 6.610793 7.085009 7.505046 6.847707 6.702295 7.583501 7.185133 4.910407 4.955276 6.219504 6.939591 6.895509 8.126712 6.787458 8.088993 6.671190 8.644402 8.803757 8.740448 9.644336 3.412988 3.882848 2.156073 3.406727 4.973559 1.092693 2.491249 2.161392 4.313208 0.000000 7.467474 6.498811 5.820026 8.150212 8.010349 6.579329 4.802416 6.107167 6.307998 7.095377 5.486898 5.283708 5.403122 4.971570 5.758315 5.088991 5.936374 4.858933 5.227718 5.415229 5.024693 5.718463 6.356060 6.640921 6.873695 7.576776 7.953817 6.453354 8.567209 7.702183 8.738608 8.353245 9.373103 9.652446 3.895602 3.408112 3.408334 2.161153 4.298364 2.161331 4.315191 1.092570 2.494043 2.492985 0.000000 0.2860901 0.1560013 0.1312703 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= 480 480 480 480 480 MxSgAt= 45 MxSgA2= 45. 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= 487 487 487 487 487 MxSgAt= 45 MxSgA2= 45. 1 0.7652 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 C C C H H H H N C O C C C C H C H C H H H P O C C C C H C H C H H H C C C C H C H C H H H 13 13 13 1 1 1 1 14 13 17 13 13 13 13 1 13 1 13 1 1 1 31 17 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 -0.03471 0.15066 -0.03442 0.01769 0.01455 0.01829 0.01484 0.00287 -0.04898 0.09943 -0.00278 0.00062 -0.00119 -0.00020 0.00008 -0.00020 0.00002 0.00038 0.00001 -0.00002 -0.00003 -0.00330 0.00007 0.00019 -0.00006 -0.00003 0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00019 -0.00006 -0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -39.02528 169.37428 -38.69834 79.09401 65.03703 81.74298 66.34071 0.92603 -55.06331 -60.27579 -3.12979 0.69953 -1.33977 -0.21970 0.36345 -0.22277 0.10803 0.43036 0.06117 -0.09304 -0.15096 -5.98517 -0.04039 0.21392 -0.06879 -0.02839 0.00947 0.07081 0.00793 -0.00252 -0.00854 -0.00771 -0.00253 -0.00012 0.21069 -0.07138 -0.02767 0.01001 0.05816 0.00743 -0.00154 -0.00698 -0.00746 -0.00286 -0.00068 -13.92519 60.43695 -13.80853 28.22271 23.20683 29.16793 23.67201 0.33043 -19.64796 -21.50790 -1.11679 0.24961 -0.47806 -0.07840 0.12969 -0.07949 0.03855 0.15356 0.02183 -0.03320 -0.05387 -2.13566 -0.01441 0.07633 -0.02455 -0.01013 0.00338 0.02527 0.00283 -0.00090 -0.00305 -0.00275 -0.00090 -0.00004 0.07518 -0.02547 -0.00987 0.00357 0.02075 0.00265 -0.00055 -0.00249 -0.00266 -0.00102 -0.00024 -13.01743 56.49718 -12.90838 26.38292 21.69402 27.26652 22.12888 0.30889 -18.36714 -20.10584 -1.04399 0.23334 -0.44690 -0.07328 0.12123 -0.07431 0.03604 0.14355 0.02040 -0.03104 -0.05035 -1.99644 -0.01347 0.07136 -0.02295 -0.00947 0.00316 0.02362 0.00265 -0.00084 -0.00285 -0.00257 -0.00084 -0.00004 0.07028 -0.02381 -0.00923 0.00334 0.01940 0.00248 -0.00051 -0.00233 -0.00249 -0.00096 -0.00023 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 0.005382 0.439520 0.001670 -0.005790 0.004499 -0.004167 -0.005796 0.002672 -0.027798 0.627733 0.001468 0.000084 -0.002818 -0.000664 -0.000079 -0.000229 -0.001792 0.002263 -0.000059 -0.000384 -0.000088 -0.000201 -0.001635 0.000127 0.000910 -0.000224 0.000537 0.001761 -0.000035 -0.000457 0.000201 0.000672 -0.000095 0.000163 -0.000567 -0.000044 -0.000488 -0.000048 0.000819 -0.000330 -0.000645 -0.000226 0.000046 -0.000287 -0.000165 -0.002807 -0.388393 0.004970 -0.000329 -0.000649 0.006685 0.011658 -0.006765 0.034091 -0.461443 -0.004614 -0.000329 0.000538 0.000202 0.003263 -0.000753 -0.003241 -0.001509 0.000357 -0.000603 -0.000158 -0.000188 -0.001417 -0.001149 -0.001166 -0.000617 -0.000503 -0.001235 -0.000394 -0.000633 -0.000371 -0.000470 -0.000272 -0.000238 0.000140 0.000272 0.000125 0.000322 -0.000045 0.000242 -0.000040 0.000350 0.000322 0.000213 0.000295 -0.002575 -0.051127 -0.006640 0.006119 -0.003850 -0.002518 -0.005862 0.004093 -0.006293 -0.166289 0.003146 0.000245 0.002280 0.000462 -0.003184 0.000982 0.005033 -0.000754 -0.000298 0.000987 0.000246 0.000389 0.003052 0.001022 0.000255 0.000841 -0.000034 -0.000526 0.000429 0.001090 0.000170 -0.000202 0.000367 0.000075 0.000426 -0.000228 0.000363 -0.000274 -0.000774 0.000088 0.000685 -0.000124 -0.000367 0.000074 -0.000130 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 -0.003341 0.155892 0.001009 -0.001262 -0.008190 -0.004288 0.005157 0.006437 -0.004406 0.309832 0.000016 -0.002135 0.000694 -0.002122 -0.005928 -0.000163 -0.000365 0.000599 -0.001109 -0.000170 -0.000467 0.000190 0.000837 0.000059 0.000037 0.000012 -0.000065 0.000530 -0.000074 -0.000028 -0.000156 -0.000139 -0.000092 -0.000144 0.000938 0.001225 0.000287 0.000645 0.001589 0.000251 0.000129 0.000361 0.000631 0.000111 0.000252 0.005887 0.574373 0.012377 -0.003039 -0.005345 0.003090 0.000115 -0.012860 -0.039253 0.667694 -0.004187 -0.001548 -0.003628 -0.002115 -0.002816 -0.001232 -0.003132 -0.000084 -0.000805 -0.000816 -0.000680 -0.000546 -0.003658 -0.001744 -0.001565 -0.000875 -0.000870 -0.001735 -0.000639 -0.000586 -0.000599 -0.000573 -0.000391 -0.000404 -0.001040 -0.000835 -0.000424 -0.000465 -0.001146 -0.000269 -0.000190 -0.000223 -0.000213 -0.000096 -0.000127 0.008008 0.106890 0.000084 0.009364 0.002236 -0.008917 0.000305 -0.006955 -0.022922 0.171454 0.001686 0.005072 0.002008 0.001125 0.002913 0.000682 0.000438 0.001097 0.000896 0.000240 0.000709 -0.000451 -0.002225 -0.000168 -0.000078 0.000099 0.000020 -0.000296 0.000121 0.000042 0.000146 0.000064 0.000163 0.000128 -0.001427 -0.001040 -0.000959 -0.000486 -0.000850 -0.000605 -0.000895 -0.000455 -0.000278 -0.000453 -0.000292 -0.3363 -0.6465 0.6848 -0.4321 0.752 0.4978 0.8368 0.1285 0.5322 -0.013 0.0044 0.0086 -1.748 0.592 1.156 -0.624 0.211 0.412 -0.583 0.198 0.386 1 C 13 -0.5077 -0.2268 0.8312 -0.2492 0.9621 0.1103 0.8247 0.1511 0.545 -0.4311 -0.4165 0.8477 -57.855 -55.893 113.748 -20.644 -19.944 40.588 -19.298 -18.644 37.942 2 C 13 -0.5843 0.0254 0.8111 -0.1071 0.9884 -0.1081 0.8044 0.15 0.5748 -0.0156 0.0049 0.0107 -2.087 0.651 1.436 -0.745 0.232 0.512 -0.696 0.217 0.479 3 C 13 -0.5297 0.6384 -0.5584 0.8318 0.5196 -0.1951 -0.1656 0.5678 0.8063 -0.0075 -0.0059 0.0133 -3.987 -3.129 7.116 -1.423 -1.117 2.539 -1.33 -1.044 2.374 4 H 1 0.6205 0.5529 0.5561 -0.119 -0.6346 0.7636 0.7751 -0.54 -0.328 -0.0076 -0.0049 0.0125 -4.05 -2.601 6.651 -1.445 -0.928 2.373 -1.351 -0.868 2.219 5 H 1 -0.1626 0.4766 0.864 0.9451 0.3267 -0.0023 -0.2834 0.8162 -0.5035 -0.008 -0.0057 0.0137 -4.278 -3.018 7.296 -1.526 -1.077 2.603 -1.427 -1.007 2.434 6 H 1 0.9644 -0.2633 -0.0231 0.0178 -0.0226 0.9996 0.2637 0.9645 0.0171 -0.0072 -0.0059 0.0131 -3.845 -3.13 6.975 -1.372 -1.117 2.489 -1.283 -1.044 2.327 7 H 1 -0.1249 0.9316 0.3415 0.753 -0.1351 0.644 -0.6461 -0.3375 0.6846 -0.0102 -0.0095 0.0197 -0.393 -0.366 0.758 -0.14 -0.131 0.271 -0.131 -0.122 0.253 8 N 14 0.7602 0.1853 0.6227 0.6107 -0.5309 -0.5875 0.2218 0.8269 -0.5168 -0.061 0.0138 0.0472 -8.189 1.851 6.338 -2.922 0.661 2.262 -2.732 0.617 2.114 9 C 13 -0.5204 0.5252 0.6733 0.1029 0.8213 -0.5611 0.8477 0.2227 0.4815 -0.5487 -0.5397 1.0884 39.702 39.056 -78.758 14.167 13.936 -28.103 13.243 13.028 -26.271 10 O 17 -0.1828 0.9411 -0.2843 0.7642 0.318 0.5612 -0.6186 0.1147 0.7773 -0.0051 -0.0016 0.0067 -0.688 -0.215 0.903 -0.245 -0.077 0.322 -0.229 -0.072 0.301 11 C 13 0.1056 0.7409 -0.6633 0.913 0.1921 0.3598 -0.394 0.6436 0.6562 -0.0052 -0.001 0.0061 -0.694 -0.131 0.825 -0.248 -0.047 0.294 -0.232 -0.044 0.275 12 C 13 0.8333 -0.2721 0.4811 0.4009 0.8968 -0.1872 -0.3805 0.3489 0.8564 -0.0051 4.0E-4 0.0047 -0.69 0.058 0.632 -0.246 0.021 0.226 -0.23 0.019 0.211 13 C 13 0.8156 0.4362 0.3802 0.0459 -0.7038 0.7089 -0.5768 0.5607 0.5941 -0.0028 -8.0E-4 0.0036 -0.374 -0.106 0.48 -0.133 -0.038 0.171 -0.125 -0.035 0.16 14 C 13 0.707 0.2779 0.6503 -0.4014 -0.5994 0.6925 -0.5823 0.7507 0.3122 -0.005 -0.0041 0.0091 -2.668 -2.173 4.841 -0.952 -0.775 1.727 -0.89 -0.725 1.615 15 H 1 -0.5759 0.6256 -0.5263 0.6491 0.7413 0.1708 -0.497 0.2432 0.833 -0.0012 -7.0E-4 0.0019 -0.158 -0.099 0.257 -0.056 -0.035 0.092 -0.053 -0.033 0.086 16 C 13 0.4427 0.8887 0.1188 0.8198 -0.4549 0.3479 -0.3633 0.0566 0.93 -0.0034 -0.0029 0.0063 -1.795 -1.557 3.352 -0.641 -0.556 1.196 -0.599 -0.519 1.118 17 H 1 -0.1161 0.8164 -0.5656 -0.1161 0.5544 0.8241 0.9864 0.1614 0.0304 -0.0024 -0.0 0.0024 -0.316 -0.0 0.316 -0.113 -0.0 0.113 -0.105 -0.0 0.106 18 C 13 0.8029 0.3244 0.5001 -0.1817 -0.6658 0.7236 -0.5677 0.6719 0.4757 -0.001 -9.0E-4 0.0019 -0.538 -0.491 1.029 -0.192 -0.175 0.367 -0.179 -0.164 0.343 19 H 1 0.8688 0.3472 0.3532 -0.2607 0.9269 -0.2699 -0.4211 0.1424 0.8958 -8.0E-4 -6.0E-4 0.0014 -0.418 -0.333 0.751 -0.149 -0.119 0.268 -0.139 -0.111 0.251 20 H 1 -0.2269 0.6949 -0.6823 0.8257 0.5088 0.2436 -0.5165 0.5081 0.6892 -7.0E-4 -6.0E-4 0.0013 -0.375 -0.308 0.682 -0.134 -0.11 0.243 -0.125 -0.103 0.228 21 H 1 0.727 0.3513 0.59 -0.5157 0.8466 0.1315 -0.4533 -0.3999 0.7966 -6.0E-4 -4.0E-4 9.0E-4 -0.119 -0.081 0.2 -0.043 -0.029 0.071 -0.04 -0.027 0.067 22 P 31 0.8333 0.1976 0.5163 -0.3258 0.9301 0.1699 -0.4467 -0.3098 0.8394 -0.0037 -0.0021 0.0058 0.268 0.153 -0.421 0.096 0.055 -0.15 0.089 0.051 -0.14 23 O 17 0.6763 0.4862 0.5533 -0.4103 0.8725 -0.2652 -0.6117 -0.0477 0.7896 -0.0013 -0.0011 0.0024 -0.169 -0.151 0.32 -0.06 -0.054 0.114 -0.056 -0.05 0.107 24 C 13 0.1243 0.9741 0.189 0.6186 -0.225 0.7528 0.7758 0.0233 -0.6306 -0.0012 -0.001 0.0022 -0.158 -0.135 0.293 -0.056 -0.048 0.105 -0.053 -0.045 0.098 25 C 13 0.7792 -0.429 0.457 0.3927 0.9024 0.1775 -0.4885 0.0411 0.8716 -7.0E-4 -6.0E-4 0.0013 -0.1 -0.08 0.179 -0.036 -0.028 0.064 -0.033 -0.027 0.06 26 C 13 0.5851 0.1322 0.8001 -0.0468 0.9905 -0.1294 0.8096 -0.0383 -0.5857 -7.0E-4 -5.0E-4 0.0012 -0.09 -0.067 0.157 -0.032 -0.024 0.056 -0.03 -0.022 0.052 27 C 13 0.4646 0.0664 0.883 -0.1628 0.9866 0.0115 0.8704 0.1491 -0.4692 -0.0015 -0.0013 0.0028 -0.78 -0.707 1.487 -0.278 -0.252 0.531 -0.26 -0.236 0.496 28 H 1 0.8063 -0.1178 0.5797 0.1593 0.987 -0.021 -0.5697 0.1093 0.8146 -5.0E-4 -4.0E-4 9.0E-4 -0.065 -0.055 0.12 -0.023 -0.02 0.043 -0.022 -0.018 0.04 29 C 13 0.8558 0.4374 0.2761 -0.4076 0.8989 -0.1608 -0.3185 0.0251 0.9476 -7.0E-4 -6.0E-4 0.0013 -0.352 -0.335 0.687 -0.126 -0.12 0.245 -0.118 -0.112 0.229 30 H 1 0.6655 0.4978 0.5561 -0.2436 0.8491 -0.4686 0.7055 -0.1764 -0.6864 -4.0E-4 -4.0E-4 8.0E-4 -0.056 -0.055 0.11 -0.02 -0.019 0.039 -0.019 -0.018 0.037 31 C 13 0.3594 0.757 0.5457 0.2761 -0.6449 0.7127 0.8914 -0.1055 -0.4408 -5.0E-4 -5.0E-4 0.001 -0.261 -0.257 0.518 -0.093 -0.092 0.185 -0.087 -0.086 0.173 32 H 1 0.853 -0.1029 0.5116 0.1914 0.9737 -0.1233 -0.4855 0.2032 0.8503 -3.0E-4 -3.0E-4 6.0E-4 -0.17 -0.166 0.335 -0.061 -0.059 0.12 -0.057 -0.055 0.112 33 H 1 0.6849 0.3481 0.6401 -0.0776 0.9084 -0.4109 0.7244 -0.2317 -0.6492 -3.0E-4 -3.0E-4 6.0E-4 -0.153 -0.151 0.305 -0.055 -0.054 0.109 -0.051 -0.05 0.102 34 H 1 0.903 -0.2705 0.3337 -0.0209 0.7482 0.6631 -0.4291 -0.6058 0.67 -0.0012 -0.0012 0.0024 -0.165 -0.154 0.32 -0.059 -0.055 0.114 -0.055 -0.051 0.107 35 C 13 -0.6087 0.7398 0.2867 0.5552 0.1391 0.82 0.5667 0.6583 -0.4954 -0.0011 -0.001 0.0021 -0.153 -0.13 0.283 -0.055 -0.046 0.101 -0.051 -0.043 0.094 36 C 13 0.4325 0.5964 0.6762 0.8613 -0.495 -0.1143 -0.2666 -0.6319 0.7278 -8.0E-4 -6.0E-4 0.0014 -0.101 -0.08 0.181 -0.036 -0.029 0.065 -0.034 -0.027 0.06 37 C 13 0.6538 -0.0567 0.7545 -0.5097 0.704 0.4946 0.5592 0.7079 -0.4314 -6.0E-4 -5.0E-4 0.0011 -0.086 -0.065 0.151 -0.031 -0.023 0.054 -0.029 -0.022 0.05 38 C 13 0.4008 0.1031 0.9103 -0.5483 0.8231 0.1482 0.734 0.5585 -0.3864 -0.0014 -0.0013 0.0026 -0.733 -0.67 1.404 -0.262 -0.239 0.501 -0.245 -0.224 0.468 39 H 1 0.6549 0.3395 0.6751 0.6984 -0.6133 -0.369 0.2887 0.7132 -0.6388 -5.0E-4 -4.0E-4 9.0E-4 -0.064 -0.055 0.119 -0.023 -0.02 0.042 -0.021 -0.018 0.04 40 C 13 0.9928 -0.0898 0.0795 0.0299 0.8268 0.5616 -0.1162 -0.5552 0.8236 -7.0E-4 -6.0E-4 0.0013 -0.359 -0.343 0.701 -0.128 -0.122 0.25 -0.12 -0.114 0.234 41 H 1 0.6762 0.1158 0.7276 0.63 -0.6028 -0.4896 0.3819 0.7894 -0.4806 -4.0E-4 -4.0E-4 8.0E-4 -0.054 -0.053 0.108 -0.019 -0.019 0.038 -0.018 -0.018 0.036 42 C 13 -0.4223 0.5808 0.6959 0.676 -0.3096 0.6687 0.6039 0.7528 -0.2619 -5.0E-4 -5.0E-4 9.0E-4 -0.251 -0.242 0.493 -0.09 -0.086 0.176 -0.084 -0.081 0.165 43 H 1 0.1692 0.6213 0.765 0.9727 -0.2305 -0.0279 0.159 0.7489 -0.6434 -3.0E-4 -3.0E-4 6.0E-4 -0.168 -0.166 0.334 -0.06 -0.059 0.119 -0.056 -0.055 0.111 44 H 1 -1.27757647e+00 -1.72846836e+00 -6.56556017e-01 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 6 6 6 1 1 1 1 7 6 8 6 6 6 6 1 6 1 6 1 1 1 15 8 6 6 6 6 1 6 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 0.000036332 -0.000009232 0.000040597 -0.000044486 0.000124098 -0.000032781 -0.000030824 -0.000027401 0.000103129 -0.000015651 -0.000019372 0.000000623 -0.000012595 -0.000004181 0.000019617 -0.000066427 -0.000044420 0.000026313 -0.000025689 -0.000016099 -0.000007063 0.000022669 -0.000006249 0.000009843 0.000037189 0.000038415 -0.000034909 0.000005524 -0.000030589 0.000016233 -0.000011245 -0.000036721 0.000028414 0.000053869 -0.000000640 0.000018742 -0.000001048 -0.000023046 0.000008702 -0.000019181 -0.000016580 -0.000031999 0.000130137 -0.000027946 -0.000074244 0.000026640 -0.000011442 -0.000043326 -0.000007616 0.000010644 0.000015499 -0.000027401 0.000033684 -0.000005926 0.000016937 0.000002733 0.000005955 -0.000024272 0.000003811 0.000014309 -0.000005070 0.000003443 -0.000017944 -0.000086561 0.000057806 -0.000080850 0.000115705 -0.000017581 0.000045298 0.000013743 -0.000025076 -0.000027241 0.000018399 0.000034054 -0.000011928 -0.000011828 0.000024919 0.000020033 -0.000020500 -0.000021958 -0.000018088 0.000002360 -0.000017272 0.000037072 0.000003614 -0.000020168 -0.000009460 0.000052462 -0.000032509 -0.000038543 -0.000006538 0.000017877 0.000037654 0.000001745 0.000011325 0.000015964 0.000024920 0.000009710 -0.000004349 0.000020649 0.000007668 0.000003294 -0.000090396 0.000013243 -0.000011968 -0.000047883 -0.000001719 0.000002471 0.000005946 -0.000006702 -0.000008506 -0.000010682 0.000029342 0.000010688 -0.000022645 -0.000020974 -0.000039710 -0.000005096 -0.000016216 -0.000013328 -0.000030483 0.000059151 0.000003770 0.000037414 -0.000011341 0.000042836 0.000010465 -0.000027840 -0.000002938 -0.000001656 -0.000000596 -0.000014027 -0.000010951 0.000011948 0.000002073 0.000130137 0.000034470 (Enter /opt/share/sw/Gaussian16/g16/l716.exe) 0.7652 0.7652 0.7652 0.7651 0.7651 0.7651 0.7651 0.7651 0.7651 0.7651 0.7648 0.7649 0.7649 0.7650 0.7650 0.7650 0.7650 0.7646 0.7648 0.7649 0.7649 0.7649 0.7649 0.7646 0.7648 0.7648 0.7649 0.7649 0.7649 0.7645 0.7648 0.7649 0.7649 0.7649 0.7649 0.7645 0.7649 0.7649 0.7648 0.7648 0.7648 0.7648 0.7648 0.7648 0.7649 0.7648 0.7649 0.7650 0.7649 0.7649 0.7649 0.7649 0.7650 0.7648 0.7649 0.7649 0.7609 0.7642 0.7662 0.7649 0.7648 0.7648 0.7647 0.7648 0.7648 0.7648 0.7648 0.7648 0.7651 0.7656 0.7654 0.7654 0.7654 0.7654 0.7654 0.7654 0.7654 0.7678 0.7687 0.7688 0.7688 0.7688 0.7688 0.7741 0.7761 0.7761 0.7763 0.7763 0.7762 0.7818 0.7850 0.7836 0.7801 0.7764 0.7788 0.7786 0.7785 0.7786 0.7787 0.7786 0.7785 0.7784 0.7784 0.7784 0.7714 0.7706 0.7688 0.7678 0.7678 0.7663 0.7672 0.7674 0.7675 0.7676 0.7675 0.7676 0.7614 0.7613 0.7609 0.7610 0.7609 0.7609 0.7609 0.7609 open 1 1 1 -1394.62404688420 -1394.78349266566 -0.159445781454 -1394.95545038119 -0.171957715533 -1395.01402220390 -0.058571822704 -1395.02743594189 -0.013413737993 -1395.03480315579 -0.007367213900 -1395.03814060253 -0.003337446740 -1395.03896346705 -0.000822864522 -1395.03920554269 -0.000242075640 -1395.03927400988 -0.000068467188 -1395.03929175566 -0.000017745787 -1395.03929933405 -0.000007578386 -1395.03930205652 -0.000002722470 -1395.03930277583 -0.000000719309 -1395.03930290041 -0.000000124578 -1395.03930294372 -0.000000043314 -1395.03930295969 -0.000000015966 -1395.03930296702 -0.000000007334 -1395.03930296930 -0.000000002278 -1395.03930296996 -0.000000000663 -1395.03930297006 -0.000000000095 -1395.03930297014 -0.000000000081 -1395.03930297011 0.000000000023 -1395.03930297 23 0.7609 1.382944258885e+03 -8.097984298936e+03 2.899534012121e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 8589934592 LenX= 8589443485 LenY= 8589203875 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. 0.7609 (Enter /opt/share/sw/Gaussian16/g16/l716.exe) 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 C C C H H H H N C O C C C C H C H C H H H P O C C C C H C H C H H H C C C C H C H C H H H 13 13 13 1 1 1 1 14 13 17 13 13 13 13 1 13 1 13 1 1 1 31 17 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 -0.00173 0.02549 -0.00459 -0.00035 0.00018 -0.00030 0.00012 0.39747 -0.00573 0.01209 -0.00087 0.00073 -0.00014 0.00009 0.00002 -0.00010 -0.00001 0.00007 0.00000 -0.00000 -0.00000 0.70159 0.12841 0.03347 0.00630 0.00607 -0.00327 -0.00001 -0.00436 -0.00053 0.00653 0.00026 0.00047 -0.00053 0.02539 0.00755 0.00392 -0.00264 -0.00004 -0.00440 -0.00042 0.00602 0.00034 0.00031 -0.00049 -1.94153 28.65612 -5.15570 -1.56342 0.81146 -1.34002 0.55175 128.42423 -6.44421 -7.32629 -0.97895 0.81945 -0.15650 0.10396 0.09698 -0.11132 -0.02260 0.08007 0.00699 -0.01459 -0.01063 1270.64682 -77.84256 37.62855 7.08178 6.82553 -3.67556 -0.03454 -4.90263 -2.38700 7.33875 1.14173 2.10858 -2.36568 28.54558 8.48690 4.40322 -2.97214 -0.17550 -4.94323 -1.86959 6.76966 1.52435 1.38996 -2.17926 -0.69279 10.22522 -1.83968 -0.55787 0.28955 -0.47815 0.19688 45.82496 -2.29945 -2.61420 -0.34931 0.29240 -0.05584 0.03710 0.03461 -0.03972 -0.00806 0.02857 0.00249 -0.00521 -0.00379 453.39838 -27.77616 13.42680 2.52696 2.43552 -1.31153 -0.01233 -1.74938 -0.85174 2.61865 0.40740 0.75240 -0.84413 10.18577 3.02834 1.57118 -1.06053 -0.06262 -1.76387 -0.66712 2.41558 0.54393 0.49597 -0.77761 -0.64762 9.55865 -1.71976 -0.52150 0.27067 -0.44698 0.18405 42.83771 -2.14956 -2.44379 -0.32654 0.27334 -0.05220 0.03468 0.03235 -0.03713 -0.00754 0.02671 0.00233 -0.00487 -0.00354 423.84216 -25.96548 12.55153 2.36223 2.27675 -1.22603 -0.01152 -1.63534 -0.79622 2.44794 0.38084 0.70335 -0.78911 9.52178 2.83093 1.46876 -0.99140 -0.05854 -1.64888 -0.62363 2.25811 0.50847 0.46364 -0.72692 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 0.001049 0.080870 0.005612 -0.001089 -0.002929 0.002889 0.000516 0.105999 -0.008878 0.014045 -0.000971 -0.000521 -0.000992 -0.000439 -0.000302 -0.000449 -0.000617 -0.000671 -0.000197 -0.000339 -0.000308 0.824527 0.631986 0.014448 -0.007822 -0.009877 0.002740 0.001524 0.003361 0.001888 0.001653 0.000826 0.000868 0.001616 -0.045491 0.024811 0.031399 -0.018212 -0.001973 -0.017902 -0.004093 0.031193 -0.001249 -0.001332 -0.000703 0.007604 -0.047650 -0.000464 0.000880 0.003552 -0.002610 -0.000722 0.040963 -0.002065 -0.019415 -0.001118 0.000636 -0.000149 -0.000251 -0.000146 -0.000308 -0.000652 -0.000303 -0.000095 -0.000238 -0.000071 -0.193101 -0.172133 0.002676 0.021241 0.010835 -0.006792 -0.003268 -0.007812 -0.001404 0.014442 -0.000245 -0.000114 0.001209 0.029146 -0.018086 -0.012824 0.010277 -0.000679 0.010378 0.004884 -0.014953 0.001001 0.001321 0.001532 -0.008653 -0.033221 -0.005148 0.000209 -0.000623 -0.000279 0.000206 -0.146962 0.010943 0.005370 0.002089 -0.000115 0.001141 0.000690 0.000448 0.000757 0.001269 0.000974 0.000292 0.000577 0.000379 -0.631426 -0.459852 -0.017124 -0.013419 -0.000958 0.004053 0.001744 0.004450 -0.000484 -0.016095 -0.000581 -0.000754 -0.002825 0.016345 -0.006725 -0.018576 0.007935 0.002653 0.007524 -0.000791 -0.016240 0.000248 0.000011 -0.000830 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 0.002800 0.073798 -0.002564 0.002983 0.001172 -0.000515 -0.002793 0.026210 -0.004853 0.061515 0.000291 0.000731 0.000405 -0.000327 -0.001013 -0.000007 0.000269 -0.000052 -0.000226 0.000059 -0.000036 0.806496 0.671845 -0.057272 0.017358 0.013331 -0.014933 -0.000500 -0.014619 -0.003770 0.023226 -0.001616 -0.001613 -0.002246 -0.008310 0.003361 -0.000802 -0.002505 0.001506 -0.001679 -0.000667 0.006613 0.000093 0.000041 0.000118 0.006240 -0.091532 0.002724 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