Gaussian 16 GINC-NODO01 NSF coments ES64L-G16RevC.02 30-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 40 40 86 87 410 (5D, 7F) def2SVP 114 114 C1[X(C17H18BINO2)] C1[X(C17H18BINO2)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 387.90286999999984 0 2 AuxInfo=1/0/N:32,37,24,3,23,25,2,4,22,20,14,15,1,5,21,12,13,18,19,6,31,36/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.4,19.2/rA:40nC3C3C3C3C3NHHHHHC3C3C3C3HHB4I2C3C3C3C3C3C3HHHHHOCHHHOCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s13s14;s14;s15;s6s12s13;s18;;s19s20;s21;s22;s23;s20s24;s20;s22;s23;s24;s25;s12;s31;s32;s32;s32;s13;s36;s37;s37;s37;/rC:.0181,2.2474,-.7342;-1.0216,3.0623,-1.1344;-2.0646,2.5176,-1.8876;-2.0218,1.1714,-2.225;-.9533,.4012,-1.7915;.0464,.9379,-1.0645;-2.9041,3.1407,-2.2012;.863,2.6005,-.14;-1.0154,4.1139,-.8482;-2.8192,.6977,-2.7962;-.8632,-.663,-2.0103;2.6383,.6351,-.3548;1.4639,-1.374,-1.2047;3.5091,-.2841,-.8265;2.8039,-1.491,-1.3328;4.5981,-.2072,-.8393;3.3489,-2.3502,-1.7285;1.1646,.0331,-.5059;.4272,-.4733,1.8356;-2.3543,-1.4829,.2515;-1.8362,-.4025,.9623;-2.6321,.7099,1.2185;-3.9432,.7598,.735;-4.4603,-.3146,.0079;-3.6676,-1.4403,-.2268;-1.7201,-2.3506,.0393;-2.232,1.5533,1.7938;-4.5676,1.637,.93;-5.487,-.2799,-.365;-4.0753,-2.2865,-.7878;2.8979,1.8535,.1759;4.245,2.2107,.3143;4.2759,3.2075,.7718;4.7792,1.4952,.9639;4.7554,2.2424,-.6654;.5027,-2.2647,-1.5561;.9345,-3.4959,-2.0662;.0398,-4.0949,-2.278;1.5151,-3.3642,-2.9971;1.5648,-4.0283,-1.3326; /usr/local/CompChem/Gaussian/g16/g16 Output=e5_PhI_TS.log chk=e5_PhI_TS.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 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 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 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 12 12 12 12 12 14 1 1 1 1 1 12 12 12 12 1 1 11 127 12 12 12 12 12 12 1 1 1 1 1 16 12 1 1 1 16 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 1 0 0 0 0 1 1 3 5 0 0 0 0 0 0 1 1 1 1 1 0 0 1 1 1 0 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 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. 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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 13 14 14 15 18 19 20 20 20 21 22 22 23 23 24 24 25 31 32 32 32 36 37 37 37 2 6 8 3 9 4 7 5 10 6 11 18 14 18 31 15 18 36 15 16 17 19 21 21 25 26 22 23 27 24 28 25 29 30 32 33 34 35 37 38 39 40 1.3803 1.3509 1.0916 1.3971 1.0899 1.3885 1.0915 1.3867 1.0893 1.3476 1.0902 1.5431 1.3512 1.5991 1.3541 1.3512 1.5993 1.3567 1.4867 1.0917 1.0917 2.5065 2.4271 1.3931 1.3984 1.0955 1.3917 1.3983 1.0965 1.3966 1.0943 1.3966 1.0929 1.0941 1.4006 1.0972 1.1042 1.1051 1.4009 1.0973 1.105 1.104 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 14 14 18 15 15 18 12 12 15 13 13 14 6 6 6 12 12 13 18 21 21 25 19 19 20 21 21 23 22 22 24 23 23 25 20 20 24 12 31 31 31 33 33 34 13 36 36 36 38 38 39 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 15 15 15 18 18 18 18 18 18 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 31 32 32 32 32 32 32 36 37 37 37 37 37 37 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 18 18 18 31 31 18 36 36 15 16 16 14 17 17 12 13 19 13 19 19 21 25 26 26 20 22 22 23 27 27 24 28 28 25 29 29 24 30 30 32 33 34 35 34 35 35 37 38 39 40 39 40 40 121.142 123.3625 115.4955 119.2411 119.2852 121.4714 119.0803 120.43 120.4887 119.0981 121.7712 119.1059 121.2688 122.8985 115.8327 120.1644 119.6744 119.9574 107.749 128.7111 123.5358 107.648 128.4018 123.934 111.4324 126.7998 121.7582 111.5835 126.6939 121.7076 118.7701 119.5566 104.089 101.5424 105.0064 106.5877 86.1216 120.0103 119.8546 120.1031 120.5151 119.3654 120.0802 120.0712 120.1831 119.7443 119.9809 120.1348 119.8834 119.8323 120.0692 120.0936 120.0064 120.1202 119.8731 116.9094 107.4534 110.9882 111.3414 109.2586 109.3013 108.4665 116.9329 107.3795 111.3428 110.97 109.3196 109.3024 108.4959 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 18 18 31 31 14 14 14 31 31 31 14 18 18 18 36 36 15 15 15 36 36 36 15 18 12 12 16 16 6 12 13 18 18 25 25 26 26 21 21 26 26 19 19 20 20 21 21 27 27 22 22 28 28 23 23 29 29 12 12 12 13 13 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 18 18 18 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 31 31 31 36 36 36 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 18 18 18 18 18 18 14 14 14 14 18 18 18 18 18 18 31 31 15 15 15 15 18 18 18 18 18 18 36 36 15 15 15 15 19 19 19 21 21 21 21 21 21 25 25 25 25 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 32 32 32 37 37 37 3 9 3 9 5 18 5 18 4 7 4 7 5 10 5 10 6 11 6 11 1 18 1 18 12 13 19 12 13 19 15 16 15 16 6 13 19 6 13 19 32 32 14 17 14 17 6 12 19 6 12 19 37 37 13 17 13 17 21 21 21 20 22 19 22 19 22 24 30 24 30 23 27 23 27 24 28 24 28 25 29 25 29 20 30 20 30 33 34 35 38 39 40 0.36 179.8079 -179.6373 -0.1894 -0.315 -175.1264 179.6825 4.8711 -0.5912 179.0542 179.9734 -0.3811 0.7751 178.9479 -178.8701 -0.6973 -0.7441 179.257 -178.9662 1.0349 0.5094 175.306 -179.4916 -4.695 -37.1458 -162.1606 79.1086 148.032 23.0172 -95.7136 1.1235 -177.7564 -179.6028 1.5172 -135.2431 -1.8894 108.9904 45.4369 178.7905 -70.3296 -2.8314 176.3387 -1.5608 177.0378 179.8776 -1.5238 134.9444 2.0595 -107.6091 -46.4142 -179.2991 71.0323 3.0911 -175.2568 0.2943 -178.3849 179.2395 0.5603 33.5283 159.0508 -93.7313 78.1693 -104.1084 178.8829 1.1769 -3.1742 179.1198 0.0044 179.8212 -177.9333 1.8835 -179.2967 1.1322 -1.5644 178.8645 0.7703 -179.5748 -179.6566 -0.0017 0.4086 179.5968 -179.2471 -0.059 -0.7945 179.3882 -179.9825 0.2002 -178.9581 -59.5562 61.3827 178.9344 -61.4297 59.5351 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 433 A 410 A 718 433 2084.9906029080 40 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. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 10 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.18278 0.00406 0.00619 0.00688 0.00796 0.00971 0.01374 0.01397 0.01550 0.01604 0.01655 0.01745 0.01751 0.01839 0.01869 0.01997 0.02035 0.02195 0.02265 0.02391 0.02454 0.02496 0.02577 0.02632 0.02725 0.02783 0.02873 0.03045 0.03056 0.03148 0.03213 0.03629 0.05467 0.05624 0.06502 0.08226 0.08601 0.08605 0.08660 0.08666 0.10280 0.10739 0.10846 0.10882 0.11156 0.11331 0.11451 0.11676 0.11748 0.12105 0.12147 0.12443 0.13101 0.13434 0.13448 0.13602 0.15672 0.16782 0.17408 0.18699 0.18747 0.18854 0.18860 0.18991 0.19091 0.19397 0.20114 0.20144 0.20565 0.20811 0.21965 0.22714 0.27477 0.27886 0.28516 0.30239 0.30761 0.31865 0.32957 0.33148 0.33303 0.33484 0.33586 0.35043 0.35137 0.35158 0.35402 0.35854 0.35914 0.36275 0.36672 0.36757 0.36774 0.37117 0.37139 0.37264 0.37332 0.39982 0.41489 0.41764 0.42483 0.44692 0.45216 0.46052 0.48046 0.48478 0.48584 0.50440 0.51993 0.52237 0.55571 0.56671 0.58123 0.81136 2.871047315e-08 -9.37177067e-08 Linear search 1 2 0.00036876 0.00000011 0.00000007 0.00000000 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 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 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 2.59807 2.58082 2.06109 2.65292 2.06068 2.63052 2.06149 2.61360 2.05991 2.57339 2.05800 2.85144 2.55499 3.02231 2.55991 2.55484 3.02530 2.56603 2.80606 2.06308 2.06291 4.70937 4.54250 2.62450 2.64053 2.06557 2.62284 2.64057 2.06719 2.63730 2.06642 2.63874 2.06452 2.06632 2.64573 2.07360 2.08730 2.08830 2.64664 2.07386 2.08786 2.08692 2.11954 2.15064 2.01298 2.09231 2.07492 2.11594 2.06481 2.10795 2.11042 2.08979 2.12168 2.07141 2.12195 2.14174 2.01948 2.07772 2.10044 2.09751 1.88203 2.24198 2.15907 1.88014 2.23488 2.16787 1.94531 2.21282 2.12499 1.94716 2.21182 2.12402 2.10533 2.11722 1.81377 1.76968 1.78787 1.82729 1.52194 2.07496 2.10043 2.10645 2.09031 2.06178 2.12503 2.07699 2.10821 2.09781 2.09660 2.09105 2.09553 2.09421 2.09450 2.09443 2.09802 2.09122 2.09391 2.04077 1.87548 1.93851 1.94343 1.90673 1.90742 1.89190 2.04071 1.87431 1.94283 1.93862 1.90728 1.90774 1.89272 0.00122 3.13745 -3.13231 0.00392 0.01066 -2.99975 -3.13839 0.13438 -0.01875 3.12866 3.12833 -0.00745 0.02450 3.13935 -3.12292 -0.00806 -0.01318 3.13599 -3.12881 0.02037 -0.00466 3.00598 3.12985 -0.14270 -0.59598 -2.84678 1.39136 2.67828 0.42748 -1.61756 0.01623 -3.11270 -3.14109 0.01318 -2.42296 -0.02601 1.85941 0.73342 3.13038 -1.26738 -0.02578 3.09783 -0.02026 3.10037 -3.13603 -0.01540 2.41792 0.02758 -1.82700 -0.74826 -3.13860 1.29001 0.02467 -3.08718 0.00273 -3.11912 3.13239 0.01054 0.65949 2.86399 -1.57811 1.39078 -1.86683 3.05402 0.03278 -0.14302 3.11892 -0.00793 3.12420 -3.09387 0.03825 -3.05951 0.10275 -0.03637 3.12589 0.01508 -3.12434 3.13613 -0.00329 0.00883 3.14026 -3.13494 -0.00350 -0.01244 3.13863 3.13931 0.00720 -3.13174 -1.04716 1.06317 3.13278 -1.06338 1.04764 -0.00000 -0.00003 0.00000 -0.00000 -0.00000 -0.00003 -0.00000 0.00002 -0.00000 -0.00004 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 0.00007 0.00001 0.00001 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 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-0.00002 0.00002 -0.00065 -0.00032 -0.00053 -0.00041 -0.00008 -0.00029 -0.00018 -0.00047 -0.00018 -0.00018 -0.00012 -0.00012 0.00063 0.00030 0.00045 0.00058 0.00024 0.00039 0.00002 0.00009 -0.00003 -0.00004 -0.00008 -0.00008 0.00005 0.00010 0.00004 0.00022 0.00020 -0.00005 -0.00002 0.00006 0.00009 0.00008 0.00008 -0.00004 -0.00004 -0.00005 -0.00015 -0.00005 -0.00015 0.00007 0.00001 0.00017 0.00011 -0.00001 -0.00003 0.00005 0.00002 -0.00006 -0.00006 -0.00004 -0.00004 0.00003 0.00004 0.00004 0.00020 0.00019 0.00019 2.59804 2.58082 2.06109 2.65294 2.06068 2.63047 2.06148 2.61364 2.05991 2.57336 2.05800 2.85137 2.55499 3.02226 2.55990 2.55483 3.02529 2.56603 2.80606 2.06308 2.06291 4.70960 4.54259 2.62449 2.64053 2.06556 2.62283 2.64057 2.06718 2.63730 2.06642 2.63874 2.06452 2.06632 2.64573 2.07360 2.08730 2.08830 2.64664 2.07386 2.08785 2.08692 2.11953 2.15065 2.01298 2.09229 2.07494 2.11594 2.06483 2.10793 2.11041 2.08979 2.12169 2.07140 2.12193 2.14175 2.01949 2.07774 2.10046 2.09745 1.88200 2.24198 2.15908 1.88012 2.23489 2.16787 1.94532 2.21281 2.12498 1.94715 2.21183 2.12402 2.10545 2.11735 1.81368 1.76971 1.78776 1.82712 1.52189 2.07498 2.10043 2.10643 2.09051 2.06159 2.12502 2.07698 2.10820 2.09781 2.09662 2.09104 2.09552 2.09420 2.09450 2.09444 2.09801 2.09123 2.09391 2.04077 1.87548 1.93850 1.94343 1.90674 1.90742 1.89190 2.04070 1.87431 1.94282 1.93861 1.90728 1.90774 1.89272 0.00134 3.13749 -3.13225 0.00390 0.01046 -2.99988 -3.13854 0.13431 -0.01871 3.12860 3.12846 -0.00742 0.02438 3.13912 -3.12294 -0.00820 -0.01315 3.13599 -3.12865 0.02048 -0.00454 3.00603 3.13001 -0.14261 -0.59571 -2.84687 1.39149 2.67863 0.42746 -1.61735 0.01646 -3.11242 -3.14111 0.01320 -2.42362 -0.02633 1.85889 0.73301 3.13030 -1.26767 -0.02595 3.09736 -0.02044 3.10019 -3.13616 -0.01552 2.41855 0.02788 -1.82655 -0.74769 -3.13836 1.29040 0.02469 -3.08709 0.00269 -3.11916 3.13231 0.01046 0.65954 2.86409 -1.57807 1.39099 -1.86663 3.05398 0.03276 -0.14295 3.11901 -0.00785 3.12427 -3.09391 0.03821 -3.05956 0.10260 -0.03642 3.12574 0.01515 -3.12434 3.13630 -0.00318 0.00882 3.14023 -3.13489 -0.00348 -0.01250 3.13857 3.13927 0.00716 -3.13171 -1.04712 1.06320 3.13298 -1.06319 1.04784 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000010 0.001410 0.000369 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.250364e-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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 13 14 14 15 18 19 20 20 20 21 22 22 23 23 24 24 25 31 32 32 32 36 37 37 37 2 6 8 3 9 4 7 5 10 6 11 18 14 18 31 15 18 36 15 16 17 19 21 21 25 26 22 23 27 24 28 25 29 30 32 33 34 35 37 38 39 40 1.3748 1.3657 1.0907 1.4039 1.0905 1.392 1.0909 1.3831 1.0901 1.3618 1.089 1.5089 1.352 1.5993 1.3546 1.352 1.6009 1.3579 1.4849 1.0917 1.0916 2.4921 2.4038 1.3888 1.3973 1.0931 1.3879 1.3973 1.0939 1.3956 1.0935 1.3964 1.0925 1.0934 1.4001 1.0973 1.1046 1.1051 1.4005 1.0974 1.1048 1.1044 -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 = 0.0001|-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 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 14 14 18 15 15 18 12 12 15 13 13 14 6 6 6 12 12 13 18 21 21 25 19 19 20 21 21 23 22 22 24 23 23 25 20 20 24 12 31 31 31 33 33 34 13 36 36 36 38 38 39 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 15 15 15 18 18 18 18 18 18 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 31 32 32 32 32 32 32 36 37 37 37 37 37 37 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 18 18 18 31 31 18 36 36 15 16 16 14 17 17 12 13 19 13 19 19 21 25 26 26 20 22 22 23 27 27 24 28 28 25 29 29 24 30 30 32 33 34 35 34 35 35 37 38 39 40 39 40 40 121.4407 123.2225 115.3353 119.8804 118.8844 121.2345 118.3049 120.7764 120.9179 119.7361 121.5634 118.6832 121.5786 122.7125 115.7076 119.0446 120.3464 120.1784 107.8322 128.456 123.7054 107.7242 128.0489 124.2095 111.4578 126.7853 121.7529 111.5638 126.7279 121.6973 120.6265 121.3077 103.9215 101.395 102.4371 104.6962 87.2009 118.8865 120.3456 120.6905 119.7658 118.1315 121.7553 119.0025 120.7913 120.1955 120.1263 119.8085 120.0651 119.9894 120.006 120.002 120.2076 119.8183 119.9719 116.9276 107.4574 111.0686 111.3503 109.2478 109.2873 108.3977 116.9238 107.3901 111.3158 111.0746 109.2792 109.3053 108.4446 -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 = -0.0001|-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 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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 18 18 31 31 14 14 14 31 31 31 14 18 18 18 36 36 15 15 15 36 36 36 15 18 12 12 16 16 6 12 13 18 18 25 25 26 26 21 21 26 26 19 19 20 20 21 21 27 27 22 22 28 28 23 23 29 29 12 12 12 13 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 18 18 18 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 31 31 31 36 36 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 18 18 18 18 18 18 14 14 14 14 18 18 18 18 18 18 31 31 15 15 15 15 18 18 18 18 18 18 36 36 15 15 15 15 19 19 19 21 21 21 21 21 21 25 25 25 25 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 32 32 32 37 37 3 9 3 9 5 18 5 18 4 7 4 7 5 10 5 10 6 11 6 11 1 18 1 18 12 13 19 12 13 19 15 16 15 16 6 13 19 6 13 19 32 32 14 17 14 17 6 12 19 6 12 19 37 37 13 17 13 17 21 21 21 20 22 19 22 19 22 24 30 24 30 23 27 23 27 24 28 24 28 25 29 25 29 20 30 20 30 33 34 35 38 39 0.0697 179.7629 -179.4683 0.2249 0.6109 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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 1 Grimme-D2 -0.0374690281 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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AuxInfo=1/0/N:32,37,24,3,23,25,2,4,22,20,14,15,1,5,21,12,13,18,19,6,31,36/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.4,19.2/rA:40nC3C3C3C3C3NHHHHHC3C3C3C3HHB4I2C3C3C3C3C3C3HHHHHOCHHHOCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s13s14;s14;s15;s6s12s13;s18;;s19s20;s21;s22;s23;s20s24;s20;s22;s23;s24;s25;s12;s31;s32;s32;s32;s13;s36;s37;s37;s37;/rC:-.2007,2.3111,.8068;.809,3.1718,1.1672;1.9279,2.6855,1.8617;1.9667,1.3324,2.186;.9303,.5036,1.7963;-.1451,.9808,1.1106;2.7431,3.3532,2.1443;-1.0893,2.6282,.2596;.7235,4.2256,.8999;2.8104,.8981,2.7225;.9132,-.5622,2.0195;-2.6818,.4981,.3195;-1.3854,-1.4291,1.1785;-3.4935,-.5108,.7084;-2.7155,-1.6669,1.2215;-4.584,-.528,.6605;-3.2045,-2.5818,1.5614;-1.1707,.0271,.5489;-.3825,-.3995,-1.7765;2.3608,-1.4855,-.2545;1.855,-.364,-.8988;2.6506,.7382,-1.1794;3.9846,.7344,-.7634;4.5059,-.3728,-.0927;3.6969,-1.4838,.1546;1.7085,-2.3323,-.026;2.2393,1.6075,-1.7007;4.6187,1.6025,-.9632;5.5495,-.3742,.2306;4.1065,-2.3522,.6777;-3.0235,1.7032,-.1963;-4.3889,1.9474,-.3863;-4.487,2.9525,-.8154;-4.8313,1.2106,-1.0802;-4.9424,1.9027,.5691;-.3751,-2.2536,1.5572;-.7349,-3.5225,2.0284;.1918,-4.0543,2.2788;-1.3695,-3.451,2.93;-1.2853,-4.0908,1.2579; 0.2990132 0.1915566 0.1818254 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 432 432 432 432 432 MxSgAt= 40 MxSgA2= 40. 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 431 431 431 431 431 MxSgAt= 40 MxSgA2= 40. 1 0.7627 Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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. Defaulting to unpruned grid for atomic number 53. 12047 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 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= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 117 vectors produced by pass 0 Test12= 5.60D-14 1.00D-09 XBig12= 1.76D-01 9.78D-02. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 5.60D-14 1.00D-09 XBig12= 2.40D-02 3.22D-02. 117 vectors produced by pass 2 Test12= 5.60D-14 1.00D-09 XBig12= 7.49D-04 7.40D-03. 117 vectors produced by pass 3 Test12= 5.60D-14 1.00D-09 XBig12= 1.63D-05 7.84D-04. 117 vectors produced by pass 4 Test12= 5.60D-14 1.00D-09 XBig12= 2.72D-07 1.05D-04. 117 vectors produced by pass 5 Test12= 5.60D-14 1.00D-09 XBig12= 3.44D-09 6.24D-06. 117 vectors produced by pass 6 Test12= 5.60D-14 1.00D-09 XBig12= 3.71D-11 5.07D-07. 85 vectors produced by pass 7 Test12= 5.60D-14 1.00D-09 XBig12= 3.37D-13 4.14D-08. 26 vectors produced by pass 8 Test12= 5.60D-14 1.00D-09 XBig12= 3.05D-15 4.07D-09. 5 vectors produced by pass 9 Test12= 5.60D-14 1.00D-09 XBig12= 6.61D-16 2.18D-09. 2 vectors produced by pass 10 Test12= 5.60D-14 1.00D-09 XBig12= 6.50D-16 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 937 with 123 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 306.677 14.351 281.334 27.109 -20.256 240.940 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 C C C C C N H H H H H C C C C H H B I C C C C C C H H H H H O C H H H O C H H H 13 13 13 13 13 14 1 1 1 1 1 13 13 13 13 1 1 11 127 13 13 13 13 13 13 1 1 1 1 1 17 13 1 1 1 17 13 1 1 1 0.00285 -0.00220 0.00400 -0.00293 0.00376 -0.00213 -0.00033 -0.00024 0.00008 0.00015 -0.00031 0.00110 -0.00244 -0.00085 0.00135 0.00005 -0.00008 0.01784 0.00014 -0.00806 0.61359 -0.01240 0.03321 -0.00521 0.03203 0.00533 0.00512 0.00110 0.00041 0.00125 0.00017 0.00005 -0.00000 0.00002 0.00001 0.00148 -0.00005 0.00000 0.00000 -0.00001 3.20949 -2.47019 4.49514 -3.29709 4.22966 -0.68919 -1.46913 -1.06674 0.35403 0.67691 -1.37136 1.23900 -2.74603 -0.95449 1.51552 0.20123 -0.36803 25.59225 0.12897 -9.06028 689.79635 -13.93810 37.33693 -5.86212 36.00839 23.82373 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-1185.44517295 21 0.7716 9.917961266723e+02 -6.861505515270e+03 2.599838420824e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572478302 LenY= 1572290372 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7716 (Enter /usr/local/CompChem/Gaussian/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 C C C C C N H H H H H C C C C H H B I C C C C C C H H H H H O C H H H O C H H H 13 13 13 13 13 14 1 1 1 1 1 13 13 13 13 1 1 11 127 13 13 13 13 13 13 1 1 1 1 1 17 13 1 1 1 17 13 1 1 1 0.01960 -0.01715 0.03109 -0.02054 0.02399 -0.00782 -0.00261 -0.00175 0.00065 0.00091 -0.00208 0.00021 -0.00850 -0.00221 0.00365 0.00004 -0.00033 0.04053 0.00005 -0.00099 0.36659 -0.00774 0.02089 -0.00171 0.01860 0.00357 0.00309 0.00068 0.00010 0.00096 -0.00055 -0.00006 -0.00000 0.00005 0.00004 0.00053 -0.00020 0.00000 0.00000 -0.00002 22.03462 -19.28286 34.94800 -23.09317 26.97279 -2.52555 -11.66869 -7.83619 2.89927 4.05091 -9.31356 0.23239 -9.55995 -2.48412 4.10056 0.16151 -1.46442 58.12840 0.04515 -1.11111 412.11263 -8.69675 23.47933 -1.91728 20.90962 15.94103 13.83360 3.02420 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coments 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 12 12 12 12 12 14 1 1 1 1 1 12 12 12 12 1 1 11 127 12 12 12 12 12 12 1 1 1 1 1 16 12 1 1 1 16 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 1 0 0 0 0 1 1 3 5 0 0 0 0 0 0 1 1 1 1 1 0 0 1 1 1 0 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "e5_PhI_TS.chk" Berny optimization. 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 1 1 1 2 2 3 3 4 4 5 5 6 12 12 12 13 13 13 14 14 15 18 19 20 20 20 21 22 22 23 23 24 24 25 31 32 32 32 36 37 37 37 2 6 8 3 9 4 7 5 10 6 11 18 14 18 31 15 18 36 15 16 17 19 21 21 25 26 22 23 27 24 28 25 29 30 32 33 34 35 37 38 39 40 1.3748 1.3657 1.0907 1.4039 1.0905 1.392 1.0909 1.3831 1.0901 1.3618 1.089 1.5089 1.352 1.5993 1.3546 1.352 1.6009 1.3579 1.4849 1.0917 1.0916 2.4921 2.4038 1.3888 1.3973 1.0931 1.3879 1.3973 1.0939 1.3956 1.0935 1.3964 1.0925 1.0934 1.4001 1.0973 1.1046 1.1051 1.4005 1.0974 1.1048 1.1044 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 14 14 18 15 15 18 12 12 15 13 13 14 6 6 6 12 12 13 18 21 21 25 19 19 20 21 21 23 22 22 24 23 23 25 20 20 24 12 31 31 31 33 33 34 13 36 36 36 38 38 39 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 12 12 12 13 13 13 14 14 14 15 15 15 18 18 18 18 18 18 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 31 32 32 32 32 32 32 36 37 37 37 37 37 37 6 8 8 3 9 9 4 7 7 5 10 10 6 11 11 5 18 18 18 31 31 18 36 36 15 16 16 14 17 17 12 13 19 13 19 19 21 25 26 26 20 22 22 23 27 27 24 28 28 25 29 29 24 30 30 32 33 34 35 34 35 35 37 38 39 40 39 40 40 121.4407 123.2225 115.3353 119.8804 118.8844 121.2345 118.3049 120.7764 120.9179 119.7361 121.5634 118.6832 121.5786 122.7125 115.7076 119.0446 120.3464 120.1784 107.8322 128.456 123.7054 107.7242 128.0489 124.2095 111.4578 126.7853 121.7529 111.5638 126.7279 121.6973 120.6265 121.3077 103.9215 101.395 102.4371 104.6962 87.2009 118.8865 120.3456 120.6905 119.7658 118.1315 121.7553 119.0025 120.7913 120.1955 120.1263 119.8085 120.0651 119.9894 120.006 120.002 120.2076 119.8183 119.9719 116.9276 107.4574 111.0686 111.3503 109.2478 109.2873 108.3977 116.9238 107.3901 111.3158 111.0746 109.2792 109.3053 108.4446 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 6 6 8 8 2 2 8 8 1 1 9 9 2 2 7 7 3 3 10 10 4 4 11 11 1 1 1 5 5 5 18 18 31 31 14 14 14 31 31 31 14 18 18 18 36 36 15 15 15 36 36 36 15 18 12 12 16 16 6 12 13 18 18 25 25 26 26 21 21 26 26 19 19 20 20 21 21 27 27 22 22 28 28 23 23 29 29 12 12 12 13 13 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 18 18 18 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 31 31 31 36 36 36 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 18 18 18 18 18 18 14 14 14 14 18 18 18 18 18 18 31 31 15 15 15 15 18 18 18 18 18 18 36 36 15 15 15 15 19 19 19 21 21 21 21 21 21 25 25 25 25 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 32 32 32 37 37 37 3 9 3 9 5 18 5 18 4 7 4 7 5 10 5 10 6 11 6 11 1 18 1 18 12 13 19 12 13 19 15 16 15 16 6 13 19 6 13 19 32 32 14 17 14 17 6 12 19 6 12 19 37 37 13 17 13 17 21 21 21 20 22 19 22 19 22 24 30 24 30 23 27 23 27 24 28 24 28 25 29 25 29 20 30 20 30 33 34 35 38 39 40 0.0697 179.7629 -179.4683 0.2249 0.6109 -171.8732 -179.8167 7.6992 -1.0741 179.259 179.2401 -0.4268 1.4036 179.8716 -178.93 -0.462 -0.7554 179.6792 -179.2675 1.1672 -0.2671 172.23 179.327 -8.1759 -34.1471 -163.1084 79.7191 153.4543 24.493 -92.6795 0.9296 -178.3443 -179.9709 0.7551 -138.8257 -1.4903 106.5366 42.0221 179.3574 -72.6157 -1.4769 177.4925 -1.1609 177.6381 -179.6815 -0.8825 138.5364 1.5803 -104.6793 -42.8724 -179.8284 73.912 1.4132 -176.8827 0.1563 -178.7124 179.4725 0.6038 37.786 164.0948 -90.4191 79.6857 -106.9617 174.9827 1.878 -8.1943 178.7011 -0.4542 179.0033 -177.2659 2.1916 -175.2969 5.8872 -2.0838 179.1003 0.8642 -179.0117 179.6873 -0.1886 0.5058 179.9237 -179.6186 -0.2007 -0.713 179.8303 179.8691 0.4124 -179.4354 -59.9977 60.9149 179.4952 -60.9273 60.0256 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.73542 0.00391 0.00592 0.00637 0.00709 0.00791 0.00986 0.01382 0.01516 0.01603 0.01643 0.01667 0.01711 0.01847 0.01862 0.01876 0.02030 0.02100 0.02213 0.02354 0.02382 0.02413 0.02481 0.02571 0.02593 0.02710 0.02763 0.02893 0.02941 0.03016 0.03092 0.03224 0.03601 0.05372 0.05668 0.08429 0.08603 0.08617 0.08638 0.08672 0.09052 0.10425 0.10770 0.10864 0.10907 0.11184 0.11497 0.11590 0.11621 0.12019 0.12155 0.12376 0.13063 0.13429 0.13457 0.13647 0.14026 0.16108 0.16771 0.18650 0.18713 0.18835 0.18850 0.18899 0.18945 0.19425 0.20072 0.20213 0.20363 0.20871 0.21889 0.23175 0.27856 0.28469 0.28731 0.30211 0.30848 0.32304 0.33020 0.33148 0.33204 0.33442 0.35071 0.35085 0.35158 0.35817 0.35989 0.36078 0.36192 0.36444 0.36688 0.36778 0.36835 0.36967 0.37122 0.37513 0.38214 0.39923 0.41486 0.41732 0.42852 0.43665 0.44236 0.44658 0.45760 0.48354 0.48434 0.48635 0.49127 0.52360 0.54491 0.57055 0.58063 0.81324 R23 R22 R12 R10 R2 1 -0.76209 0.31456 -0.26297 0.22751 0.21788 A37 A43 R6 A16 A41 Angle between quadratic step and forces= 78.47 degrees. 1 2 0.00099498 0.00000060 0.00000033 0.00000004 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 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 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 2.59807 2.58082 2.06109 2.65292 2.06068 2.63052 2.06149 2.61360 2.05991 2.57339 2.05800 2.85144 2.55499 3.02231 2.55991 2.55484 3.02530 2.56603 2.80606 2.06308 2.06291 4.70937 4.54250 2.62450 2.64053 2.06557 2.62284 2.64057 2.06719 2.63730 2.06642 2.63874 2.06452 2.06632 2.64573 2.07360 2.08730 2.08830 2.64664 2.07386 2.08786 2.08692 2.11954 2.15064 2.01298 2.09231 2.07492 2.11594 2.06481 2.10795 2.11042 2.08979 2.12168 2.07141 2.12195 2.14174 2.01948 2.07772 2.10044 2.09751 1.88203 2.24198 2.15907 1.88014 2.23488 2.16787 1.94531 2.21282 2.12499 1.94716 2.21182 2.12402 2.10533 2.11722 1.81377 1.76968 1.78787 1.82729 1.52194 2.07496 2.10043 2.10645 2.09031 2.06178 2.12503 2.07699 2.10821 2.09781 2.09660 2.09105 2.09553 2.09421 2.09450 2.09443 2.09802 2.09122 2.09391 2.04077 1.87548 1.93851 1.94343 1.90673 1.90742 1.89190 2.04071 1.87431 1.94283 1.93862 1.90728 1.90774 1.89272 0.00122 3.13745 -3.13231 0.00392 0.01066 -2.99975 -3.13839 0.13438 -0.01875 3.12866 3.12833 -0.00745 0.02450 3.13935 -3.12292 -0.00806 -0.01318 3.13599 -3.12881 0.02037 -0.00466 3.00598 3.12985 -0.14270 -0.59598 -2.84678 1.39136 2.67828 0.42748 -1.61756 0.01623 -3.11270 -3.14109 0.01318 -2.42296 -0.02601 1.85941 0.73342 3.13038 -1.26738 -0.02578 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AuxInfo=1/0/N:32,37,24,3,23,25,2,4,22,20,14,15,1,5,21,12,13,18,19,6,31,36/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.4,19.2/rA:40nC3C3C3C3C3NHHHHHC3C3C3C3HHB4I2C3C3C3C3C3C3HHHHHOCHHHOCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s13s14;s14;s15;s6s12s13;s18;;s19s20;s21;s22;s23;s20s24;s20;s22;s23;s24;s25;s12;s31;s32;s32;s32;s13;s36;s37;s37;s37;/rC:-.2007,2.3111,.8068;.809,3.1718,1.1672;1.9279,2.6855,1.8617;1.9667,1.3324,2.186;.9303,.5036,1.7963;-.1451,.9808,1.1106;2.7431,3.3532,2.1443;-1.0893,2.6282,.2596;.7235,4.2256,.8999;2.8104,.8981,2.7225;.9132,-.5622,2.0195;-2.6818,.4981,.3195;-1.3854,-1.4291,1.1785;-3.4935,-.5108,.7084;-2.7155,-1.6669,1.2215;-4.584,-.528,.6605;-3.2045,-2.5818,1.5614;-1.1707,.0271,.5489;-.3825,-.3995,-1.7765;2.3608,-1.4855,-.2545;1.855,-.364,-.8988;2.6506,.7382,-1.1794;3.9846,.7344,-.7634;4.5059,-.3728,-.0927;3.6969,-1.4838,.1546;1.7085,-2.3323,-.026;2.2393,1.6075,-1.7007;4.6187,1.6025,-.9632;5.5495,-.3742,.2306;4.1065,-2.3522,.6777;-3.0235,1.7032,-.1963;-4.3889,1.9474,-.3863;-4.487,2.9525,-.8154;-4.8313,1.2106,-1.0802;-4.9424,1.9027,.5691;-.3751,-2.2536,1.5572;-.7349,-3.5225,2.0284;.1918,-4.0543,2.2788;-1.3695,-3.451,2.93;-1.2853,-4.0908,1.2579; 0.2990132 0.1915566 0.1818254 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 431 431 431 431 431 MxSgAt= 40 MxSgA2= 40. 1 open 1 1 1 -1185.44517294998 -1185.44517295 1 0.7716 9.917961265959e+02 -6.861505514528e+03 2.599838420158e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572478302 LenY= 1572290372 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7716 Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. 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. Defaulting to unpruned grid for atomic number 53. 12047 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 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= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 5.60D-14 1.00D-09 XBig12= 3.62D+02 1.11D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 5.60D-14 1.00D-09 XBig12= 5.23D+01 8.73D-01. 120 vectors produced by pass 2 Test12= 5.60D-14 1.00D-09 XBig12= 1.70D+00 1.56D-01. 120 vectors produced by pass 3 Test12= 5.60D-14 1.00D-09 XBig12= 3.62D-02 2.68D-02. 120 vectors produced by pass 4 Test12= 5.60D-14 1.00D-09 XBig12= 5.56D-04 3.80D-03. 120 vectors produced by pass 5 Test12= 5.60D-14 1.00D-09 XBig12= 6.68D-06 3.65D-04. 120 vectors produced by pass 6 Test12= 5.60D-14 1.00D-09 XBig12= 6.63D-08 3.34D-05. 86 vectors produced by pass 7 Test12= 5.60D-14 1.00D-09 XBig12= 5.96D-10 2.45D-06. 26 vectors produced by pass 8 Test12= 5.60D-14 1.00D-09 XBig12= 5.30D-12 1.55D-07. 3 vectors produced by pass 9 Test12= 5.60D-14 1.00D-09 XBig12= 5.33D-14 1.46D-08. 3 vectors produced by pass 10 Test12= 5.60D-14 1.00D-09 XBig12= 6.60D-16 1.46D-09. 2 vectors produced by pass 11 Test12= 5.60D-14 1.00D-09 XBig12= 1.10D-16 1.33D-09. InvSVY: IOpt=1 It= 1 EMax= 5.70D-14 Solved reduced A of dimension 960 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 424.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.551 -13.514 446.710 -14.162 253.819 519.719 321.847 22.102 311.242 36.448 17.985 281.928 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 C C C C C N H H H H H C C C C H H B I C C C C C C H H H H H O C H H H O C H H H 13 13 13 13 13 14 1 1 1 1 1 13 13 13 13 1 1 11 127 13 13 13 13 13 13 1 1 1 1 1 17 13 1 1 1 17 13 1 1 1 0.01960 -0.01715 0.03109 -0.02054 0.02399 -0.00782 -0.00261 -0.00175 0.00065 0.00091 -0.00208 0.00021 -0.00850 -0.00221 0.00365 0.00004 -0.00033 0.04053 0.00005 -0.00099 0.36659 -0.00774 0.02089 -0.00171 0.01860 0.00357 0.00309 0.00068 0.00010 0.00096 -0.00055 -0.00006 -0.00000 0.00005 0.00004 0.00053 -0.00020 0.00000 0.00000 -0.00002 22.03461 -19.28285 34.94800 -23.09317 26.97278 -2.52554 -11.66869 -7.83618 2.89927 4.05091 -9.31356 0.23236 -9.55993 -2.48409 4.10054 0.16151 -1.46441 58.12840 0.04515 -1.11108 412.11256 -8.69672 23.47930 -1.91726 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0.2072 0.8424 -0.0763 -0.0746 0.1508 -10.236 -10.006 20.242 -3.652 -3.57 7.223 -3.414 -3.338 6.752 5 C 13 0.5607 0.457 0.6905 -0.276 0.8894 -0.3645 0.7806 -0.0138 -0.6248 -0.0479 -0.0292 0.0771 -1.849 -1.126 2.975 -0.66 -0.402 1.062 -0.617 -0.376 0.992 6 N 14 -0.4821 0.7592 -0.4372 -0.4966 0.1743 0.8503 0.7218 0.6271 0.293 -0.0134 1.0E-4 0.0134 -7.171 0.041 7.13 -2.559 0.015 2.544 -2.392 0.014 2.378 7 H 1 0.4832 0.8472 -0.2208 -0.2766 0.3869 0.8797 0.8307 -0.364 0.4213 -0.0074 -8.0E-4 0.0082 -3.934 -0.416 4.349 -1.404 -0.148 1.552 -1.312 -0.139 1.451 8 H 1 -0.3874 -0.1793 0.9043 -0.5069 0.8607 -0.0465 0.77 0.4764 0.4243 -0.0025 -3.0E-4 0.0028 -1.325 -0.174 1.499 -0.473 -0.062 0.535 -0.442 -0.058 0.5 9 H 1 0.8679 -0.4381 -0.2341 0.063 -0.3704 0.9267 0.4928 0.8191 0.2938 -0.003 -0.0011 0.004 -1.576 -0.576 2.151 -0.562 -0.205 0.768 -0.526 -0.192 0.718 10 H 1 0.944 0.1111 0.3106 -0.3265 0.4502 0.8311 0.0475 0.886 -0.4613 -0.0104 0.0014 0.009 -5.56 0.747 4.812 -1.984 0.267 1.717 -1.855 0.249 1.605 11 H 1 0.6942 -0.5128 0.5051 0.644 0.7559 -0.1177 -0.3215 0.4069 0.855 -0.0107 -0.0104 0.0211 -1.437 -1.394 2.831 -0.513 -0.497 1.01 -0.479 -0.465 0.944 12 C 13 -0.0698 0.2617 0.9626 -0.4533 0.8513 -0.2643 0.8886 0.4548 -0.0593 -0.0124 0.0055 0.0069 -1.667 0.737 0.929 -0.595 0.263 0.332 -0.556 0.246 0.31 13 C 13 1.0E-4 0.4706 0.8823 -0.3586 0.8237 -0.4393 0.9335 0.3164 -0.1689 -0.0109 0.003 0.0079 -1.456 0.397 1.06 -0.52 0.142 0.378 -0.486 0.132 0.353 14 C 13 0.7729 -0.5944 0.222 0.6345 0.721 -0.2783 0.0054 0.356 0.9345 -0.0118 -0.0073 0.0191 -1.585 -0.981 2.566 -0.566 -0.35 0.916 -0.529 -0.327 0.856 15 C 13 0.2515 0.4561 0.8536 -0.3611 0.8625 -0.3545 0.898 0.2191 -0.3816 -8.0E-4 -4.0E-4 0.0013 -0.453 -0.235 0.688 -0.162 -0.084 0.246 -0.151 -0.078 0.23 16 H 1 0.8372 -0.5073 0.2046 0.0861 0.4916 0.8666 0.5401 0.7078 -0.4552 -0.0022 -6.0E-4 0.0027 -1.158 -0.3 1.458 -0.413 -0.107 0.52 -0.386 -0.1 0.486 17 H 1 -0.1828 0.9703 -0.1586 0.8986 0.2303 0.3735 -0.399 0.0743 0.914 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Gaussian 16 30-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 114 C1[X(C17H18BINO2)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 387.90286999999984 AuxInfo=1/0/N:32,37,24,3,23,25,2,4,22,20,14,15,1,5,21,12,13,18,19,6,31,36/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.4,19.2/rA:40nC3C3C3C3C3NHHHHHC3C3C3C3HHB4I2C3C3C3C3C3C3HHHHHOCHHHOCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s13s14;s14;s15;s6s12s13;s18;;s19s20;s21;s22;s23;s20s24;s20;s22;s23;s24;s25;s12;s31;s32;s32;s32;s13;s36;s37;s37;s37;/rC:.0961,2.3556,-.842;-.95,3.173,-1.1992;-2.0512,2.6394,-1.8872;-2.0356,1.2851,-2.2086;-.9639,.5007,-1.8224;.0941,1.0234,-1.1429;-2.8946,3.2722,-2.167;.9736,2.7103,-.2999;-.9068,4.2299,-.9343;-2.8632,.8152,-2.7401;-.904,-.564,-2.0435;2.6524,.6476,-.3635;1.4326,-1.3333,-1.2123;3.5032,-.3277,-.7545;2.7712,-1.516,-1.2614;4.5938,-.2997,-.7119;3.2959,-2.4107,-1.6019;1.161,.1141,-.5845;.4025,-.3397,1.7456;-2.301,-1.5414,.2394;-1.8389,-.3985,.879;-2.6779,.6705,1.1613;-4.0126,.6106,.752;-4.4911,-.5187,.086;-3.638,-1.5958,-.1631;-1.6154,-2.361,.0093;-2.3004,1.5572,1.6789;-4.6812,1.4522,.9532;-5.5353,-.5639,-.232;-4.0139,-2.4815,-.6825;2.9465,1.8669,.1482;4.3016,2.1678,.331;4.3601,3.1771,.7576;4.7774,1.4514,1.0241;4.8518,2.144,-.6271;.4554,-2.1997,-1.5844;.8651,-3.4536,-2.0548;-.0401,-4.0239,-2.2996;1.4917,-3.3579,-2.9597;1.4423,-3.9971,-1.286; chk=e5_PhI_TS.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=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 coments 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 12 12 12 12 12 14 1 1 1 1 1 12 12 12 12 1 1 11 127 12 12 12 12 12 12 1 1 1 1 1 16 12 1 1 1 16 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 11.0093053 126.9004000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 1 1 1 1 1 0 0 0 0 1 1 3 5 0 0 0 0 0 0 1 1 1 1 1 0 0 1 1 1 0 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 2.7500000 5830.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "e5_PhI_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1085 A 953 A 953 1486 1085 87 86 2084.4627097339 40 40 40 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 -0.0369149100 0.000000 1.374839 0.000000 2.405018 1.403863 0.000000 2.749133 2.400363 1.392011 0.000000 2.350625 2.744064 2.400082 1.383057 0.000000 1.365710 2.390428 2.787092 2.395802 1.361781 0.000000 3.397126 2.174428 1.090891 2.165227 3.395203 3.877935 0.000000 1.090680 2.173224 3.416704 3.837875 3.309702 2.080757 4.331829 0.000000 2.127833 1.090467 2.178896 3.401502 3.833960 3.365587 2.527527 2.499520 0.000000 3.838373 3.405010 2.171273 1.090055 2.132667 3.367514 2.523123 4.926114 4.330001 0.000000 3.311727 3.831470 3.406204 2.174136 1.089049 2.080168 4.323665 4.157645 4.920574 2.495188 0.000000 3.111362 4.478097 5.330392 5.078208 3.902310 2.700653 6.396145 2.660273 5.082000 6.008198 4.115621 0.000000 3.940913 5.097410 5.326772 4.458319 3.078793 2.711140 6.391120 4.170555 6.041475 5.040219 2.596563 2.476399 0.000000 4.337721 5.681908 6.398342 5.949293 4.667147 3.687589 7.475764 3.979331 6.344501 6.766128 4.597913 1.352044 2.347001 0.000000 4.724527 5.986528 6.396497 5.643476 4.281737 3.691829 7.473211 4.692296 6.830145 6.274387 3.876219 2.345594 1.351962 1.484901 0.000000 5.224555 6.559771 7.360408 6.978536 5.723795 4.709890 8.423285 4.726044 7.129037 7.807885 5.662865 2.188080 3.363309 1.091732 2.258994 0.000000 5.790801 7.026244 7.360504 6.515517 5.164421 4.717553 8.422440 5.771738 7.887122 7.045345 4.609169 3.361733 2.187390 2.258331 1.091648 2.633036 0.000000 2.494849 3.767074 4.288617 3.771862 2.489408 1.508915 5.378252 2.618415 4.619308 4.618673 2.617744 1.599337 1.600920 2.389617 2.389262 3.460001 3.459474 0.000000 3.748867 4.779081 5.300227 4.921369 3.912062 3.208857 6.262970 3.716503 5.456878 5.667424 4.014313 3.238082 3.285993 3.983098 4.004637 4.858797 4.885398 2.492090 0.000000 4.701277 5.110762 4.697143 3.748601 3.195157 3.771710 5.414161 5.393540 6.052235 3.840112 2.849358 5.449015 4.011311 6.012497 5.289708 7.070009 5.955842 3.924899 3.319909 0.000000 3.780364 4.226626 4.114043 3.522288 2.978568 3.137936 4.885333 4.354785 5.057611 3.952195 3.072892 4.775966 3.993733 5.586707 5.204178 6.627199 6.047323 3.376926 2.403787 1.388824 0.000000 3.814250 3.849695 3.682728 3.485231 3.445206 3.621956 4.230067 4.430517 4.494283 3.908450 3.865479 5.544197 5.152233 6.547768 6.351683 7.571518 7.267464 4.253762 3.294044 2.425738 1.387947 0.000000 4.740041 4.444387 3.863699 3.623397 3.991805 4.541680 4.105424 5.511571 5.058633 3.682057 4.342647 6.757849 6.106358 7.722563 7.388998 8.777350 8.251316 5.366455 4.624225 2.797012 2.399913 1.397331 0.000000 5.492260 5.274373 4.451879 3.814205 4.137869 4.991232 4.689878 6.359021 6.036341 3.523577 4.171847 7.252001 6.118724 8.040615 7.453271 9.122434 8.189385 5.726728 5.170410 2.421915 2.770804 2.420284 1.395597 0.000000 5.478860 5.571342 4.840105 3.879602 3.781461 4.663608 5.316482 6.310889 6.480220 3.613004 3.475030 6.681503 5.184671 7.277026 6.503178 8.351251 7.128395 5.111903 4.641819 1.397306 2.399213 2.794907 2.417780 1.396363 0.000000 5.089169 5.703309 5.365618 4.288288 3.459598 3.962842 6.172915 5.702241 6.695704 4.382243 2.819483 5.234939 3.440725 5.560359 4.644476 6.581985 5.169090 3.766521 3.342460 1.093050 2.158119 3.412558 3.889528 3.416054 2.169405 0.000000 3.568785 3.566196 3.734979 3.906028 3.893817 3.739212 4.252683 3.995563 3.989367 4.516029 4.506217 5.434088 5.536182 6.569359 6.619056 7.529544 7.604408 4.380253 3.302749 3.416591 2.162752 1.093909 2.164890 3.412516 3.888815 4.313742 0.000000 5.182847 4.638475 4.048909 4.126061 4.735787 5.232731 4.029863 5.927000 5.052210 4.165463 5.226183 7.494176 7.058796 8.548028 8.321872 9.584705 9.224153 6.187546 5.448146 3.890514 3.392531 2.160420 1.093502 2.161603 3.409442 4.982986 2.491103 0.000000 6.372454 5.993687 5.013859 4.424186 4.955799 5.919421 5.043058 7.286270 6.700527 3.915593 4.972982 8.277870 7.078399 9.056655 8.424018 10.143836 9.125629 6.739693 6.262442 3.411437 3.863287 3.410194 2.160138 1.092495 2.160784 4.318922 4.314480 2.489772 0.000000 6.349433 6.451975 5.614879 4.519980 4.415378 5.419650 6.046613 7.209427 7.400092 4.052906 3.898876 7.371091 5.591358 7.819924 6.877891 8.879928 7.367758 5.790178 5.476079 2.160458 3.392315 3.888355 3.408645 2.161254 1.093449 2.499193 4.982262 4.312177 2.488914 0.000000 3.056810 4.324846 5.451353 5.542088 4.587129 3.242647 6.438495 2.191946 4.647983 6.572794 5.053654 1.354644 3.792700 2.437458 3.669096 2.854389 4.635009 2.607193 3.727314 6.257935 5.344753 5.838877 7.097388 7.811066 7.446035 6.221361 5.474450 7.681279 8.831445 8.249038 0.000000 4.370040 5.561603 6.745478 6.883957 5.928093 4.602703 7.697124 3.430488 5.742906 7.911749 6.340257 2.347982 4.782327 2.836029 4.295143 2.694704 5.070510 3.862547 4.846818 7.573713 6.677710 7.186482 8.469288 9.197185 8.800348 7.458130 6.765859 9.032714 10.224642 9.580751 1.400060 0.000000 4.627647 5.659177 6.956245 7.299516 6.493446 5.142836 7.822639 3.578397 5.631279 8.365921 7.039332 3.251327 5.726636 3.912032 5.350336 3.781788 6.158167 4.627892 5.385776 8.179438 7.157312 7.482001 8.757277 9.615247 9.359368 8.181456 6.916359 9.206448 10.625107 10.208700 2.021387 1.097304 0.000000 5.120008 6.380475 7.517822 7.542900 6.478406 5.178074 8.506413 4.219859 6.623151 8.541270 6.763895 2.662165 4.893266 2.819937 4.249002 2.472607 4.899653 4.177873 4.782111 7.725089 6.871588 7.497409 8.834376 9.521876 9.028526 7.512104 7.108879 9.458880 10.582578 9.780977 2.071725 1.104551 1.795329 0.000000 4.765206 5.920063 7.034571 7.118629 6.160500 4.914980 7.978179 3.932986 6.132442 8.108749 6.516749 2.673174 4.911713 2.818528 4.257549 2.458725 4.910826 4.212407 5.620910 8.092933 7.314213 7.878231 9.101173 9.741007 9.288592 7.907201 7.537671 9.687812 10.741496 9.999941 2.075556 1.105081 1.796202 1.792126 0.000000 4.629297 5.566815 5.458172 4.328797 3.059957 3.273186 6.442329 5.101554 6.604411 4.630181 2.175850 3.797948 1.357887 3.671792 2.436104 4.636477 2.848374 2.617478 3.814584 3.370085 3.817877 5.059089 5.772331 5.484859 4.375056 2.618028 5.688365 6.794137 6.355544 4.568120 5.073929 6.126692 7.045615 6.230086 6.253939 0.000000 5.984034 6.923786 6.757042 5.558125 4.363012 4.633539 7.706114 6.409751 7.964424 5.708979 3.388157 4.782819 2.351093 4.292088 2.831452 5.064944 2.683604 3.870165 4.934985 4.352527 5.025193 6.317014 6.941781 6.471898 5.225749 3.406971 7.004945 7.992280 7.255173 5.160707 6.123241 7.007273 8.005677 6.988939 7.018922 1.400541 0.000000 6.545218 7.337143 6.972343 5.672316 4.642494 5.179836 7.835692 7.097493 8.410719 5.619657 3.575273 5.728923 3.254213 5.348247 3.907727 6.153242 3.770646 4.637540 5.489302 4.209622 5.146077 6.400983 6.824324 6.147240 4.837925 3.252354 7.217003 7.880840 6.814914 4.559067 7.043634 8.006639 8.975580 8.014563 8.047956 2.021049 1.097440 0.000000 6.251105 7.191307 7.047753 5.879089 4.713037 4.944714 7.989171 6.645762 8.211635 6.035625 3.792743 4.912454 2.675094 4.253423 2.813179 4.901847 2.448678 4.219760 5.695323 5.283881 5.881082 7.113170 7.734617 7.289156 6.102544 4.411749 7.749562 8.749486 8.039007 6.022132 6.251006 7.018386 8.046880 7.056650 6.855814 2.075372 1.104846 1.796031 0.000000 6.508846 7.559132 7.523857 6.391228 5.129078 5.200305 8.510387 6.795616 8.563026 6.618860 4.226668 4.887604 2.664816 4.241967 2.814666 4.892042 2.460154 4.180084 4.862964 4.729650 5.329433 6.689641 7.425629 7.013280 5.730327 3.701891 7.324478 8.497369 7.847509 5.694811 6.221441 6.985401 8.009892 6.793049 7.054891 2.072062 1.104353 1.795919 1.792304 0.000000 C17H18BINO2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 387.90286999999984 AuxInfo=1/0/N:32,37,24,3,23,25,2,4,22,20,14,15,1,5,21,12,13,18,19,6,31,36/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.4,19.2/rA:40nC3C3C3C3C3NHHHHHC3C3C3C3HHB4I2C3C3C3C3C3C3HHHHHOCHHHOCHHH/rB:s1;s2;s3;s4;s1s5;s3;s1;s2;s4;s5;;;s12;s13s14;s14;s15;s6s12s13;s18;;s19s20;s21;s22;s23;s20s24;s20;s22;s23;s24;s25;s12;s31;s32;s32;s32;s13;s36;s37;s37;s37;/rC:-.2007,2.3111,.8068;.809,3.1718,1.1672;1.9279,2.6855,1.8617;1.9667,1.3324,2.186;.9303,.5036,1.7963;-.1451,.9808,1.1106;2.7431,3.3532,2.1443;-1.0893,2.6282,.2596;.7235,4.2256,.8999;2.8104,.8981,2.7225;.9132,-.5622,2.0195;-2.6818,.4981,.3195;-1.3854,-1.4291,1.1785;-3.4935,-.5108,.7084;-2.7155,-1.6669,1.2215;-4.584,-.528,.6605;-3.2045,-2.5818,1.5614;-1.1707,.0271,.5489;-.3825,-.3995,-1.7765;2.3608,-1.4855,-.2545;1.855,-.364,-.8988;2.6506,.7382,-1.1794;3.9846,.7344,-.7634;4.5059,-.3728,-.0927;3.6969,-1.4838,.1546;1.7085,-2.3323,-.026;2.2393,1.6075,-1.7007;4.6187,1.6025,-.9632;5.5495,-.3742,.2306;4.1065,-2.3522,.6777;-3.0235,1.7032,-.1963;-4.3889,1.9474,-.3863;-4.487,2.9525,-.8154;-4.8313,1.2106,-1.0802;-4.9424,1.9027,.5691;-.3751,-2.2536,1.5572;-.7349,-3.5225,2.0284;.1918,-4.0543,2.2788;-1.3695,-3.451,2.93;-1.2853,-4.0908,1.2579; 0.2990132 0.1915566 0.1818254 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. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1069 1069 1069 1069 1069 MxSgAt= 40 MxSgA2= 40. 1 open 1 1 1 -1185.95739514665 -1186.17966219871 -0.222267052066 -1186.40930327520 -0.229641076487 -1186.40962014858 -0.000316873377 -1186.40970149865 -0.000081350073 -1186.40973352886 -0.000032030215 -1186.40973868799 -0.000005159122 -1186.40974397628 -0.000005288297 -1186.40974802473 -0.000004048444 -1186.40975819427 -0.000010169540 -1186.40976906317 -0.000010868903 -1186.40978064340 -0.000011580231 -1186.40979281019 -0.000012166789 -1186.40979964954 -0.000006839347 -1186.40980138893 -0.000001739391 -1186.40980147735 -0.000000088421 -1186.40980152691 -0.000000049556 -1186.40980153315 -0.000000006243 -1186.40980153655 -0.000000003402 -1186.40980153864 -0.000000002085 -1186.40980153924 -0.000000000601 -1186.40980153937 -0.000000000138 -1186.40980153942 -0.000000000049 -1186.40980153952 -0.000000000100 -1186.40980153961 -0.000000000082 -1186.40980153955 0.000000000060 -1186.40980154 26 0.7687 9.974388639843e+02 -6.868945941320e+03 2.600671480973e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570486386 LenY= 1569308076 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7687 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 C C C C C N H H H H H C C C C H H B I C C C C C C H H H H H O C H H H O C H H H 13 13 13 13 13 14 1 1 1 1 1 13 13 13 13 1 1 11 127 13 13 13 13 13 13 1 1 1 1 1 17 13 1 1 1 17 13 1 1 1 0.00473 -0.00683 0.00807 -0.00787 0.00617 -0.00590 -0.00186 -0.00127 0.00046 0.00067 -0.00155 -0.00079 -0.00484 -0.00069 0.00145 0.00005 -0.00028 0.02444 0.00010 0.00010 0.31462 -0.00493 0.01875 -0.00051 0.01724 0.00394 0.00348 0.00100 0.00011 0.00132 -0.00038 0.00004 -0.00001 0.00004 0.00004 0.00063 -0.00013 0.00000 0.00000 -0.00001 5.31695 -7.67956 9.07719 -8.84619 6.93734 -1.90697 -8.30131 -5.67089 2.04556 2.98750 -6.92887 -0.88406 -5.44297 -0.77073 1.62962 0.24360 -1.26187 35.05430 0.09359 0.11514 353.69792 -5.54380 21.07854 -0.57890 19.38494 17.60449 15.55818 4.48030 0.48717 5.89309 0.22878 0.04359 -0.02576 0.15728 0.15914 -0.38301 -0.15037 0.00534 0.00491 -0.06082 1.89722 -2.74026 3.23897 -3.15654 2.47542 -0.68045 -2.96211 -2.02351 0.72991 1.06601 -2.47239 -0.31545 -1.94219 -0.27501 0.58149 0.08692 -0.45027 12.50825 0.03339 0.04108 126.20821 -1.97817 7.52135 -0.20657 6.91703 6.28172 5.55155 1.59868 0.17383 2.10280 0.08163 0.01556 -0.00919 0.05612 0.05679 -0.13667 -0.05366 0.00190 0.00175 -0.02170 1.77354 -2.56163 3.02783 -2.95077 2.31405 -0.63610 -2.76902 -1.89160 0.68233 0.99652 -2.31122 -0.29489 -1.81558 -0.25709 0.54358 0.08126 -0.42092 11.69286 0.03122 0.03841 117.98093 -1.84921 7.03104 -0.19310 6.46612 5.87223 5.18965 1.49447 0.16250 1.96572 0.07631 0.01454 -0.00859 0.05246 0.05308 -0.12776 -0.05016 0.00178 0.00164 -0.02029 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 -0.016630 0.007033 -0.025520 0.006299 -0.014661 0.031071 0.002459 0.002491 0.000686 -0.001206 -0.007369 -0.008411 0.006192 0.007993 -0.009182 0.000847 -0.000648 -0.010939 0.109510 0.002589 0.436774 0.016350 0.011490 0.010411 0.010487 -0.005379 -0.002339 0.002109 0.001863 0.000453 -0.002029 0.001133 0.000678 0.001684 0.001033 0.001644 -0.000566 -0.000683 -0.000393 -0.000456 -0.041502 0.015771 -0.060452 0.024947 -0.050652 -0.019506 -0.001892 -0.002748 0.000607 0.001305 0.004177 -0.005301 0.004679 0.000658 -0.005321 -0.000418 0.000411 -0.027794 -0.049395 0.038541 -0.269998 0.010246 -0.012262 0.000679 -0.012001 0.008710 0.005243 0.000074 -0.000418 0.000604 -0.002755 -0.000324 -0.000020 -0.000795 -0.000524 0.001251 0.000280 0.000625 0.000204 0.000793 0.058132 -0.022804 0.085972 -0.031246 0.065313 -0.011565 -0.000567 0.000257 -0.001293 -0.000099 0.003193 0.013712 -0.010871 -0.008650 0.014503 -0.000429 0.000238 0.038733 -0.060115 -0.041130 -0.166776 -0.026596 0.000772 -0.011090 0.001514 -0.003331 -0.002904 -0.002183 -0.001445 -0.001057 0.004785 -0.000809 -0.000658 -0.000889 -0.000509 -0.002894 0.000286 0.000059 0.000190 -0.000337 1 2 3 4 5 6 7 8 9 10 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2.45998 2.46924 2.47995 2.48566 2.49862 2.50922 2.52551 2.52987 2.54783 2.56609 2.58472 2.58931 2.59841 2.60907 2.61034 2.61623 2.62115 2.64424 2.65213 2.67740 2.69422 2.69738 2.70293 2.71063 2.71639 2.72186 2.73561 2.73778 2.74475 2.75685 2.76802 2.77666 2.77848 2.79997 2.80318 2.80884 2.81260 2.81410 2.82209 2.82609 2.83174 2.83554 2.84603 2.85609 2.86687 2.87212 2.87878 2.88393 2.89067 2.89203 2.89649 2.90039 2.90187 2.91365 2.92083 2.93026 2.93733 2.94036 2.94752 2.95610 2.96591 2.96834 2.97547 2.98050 2.99142 2.99545 3.00253 3.01169 3.01392 3.02144 3.03053 3.04096 3.04436 3.04886 3.05656 3.05944 3.06871 3.07427 3.07957 3.08562 3.09547 3.10002 3.10733 3.11216 3.11561 3.11912 3.12909 3.13962 3.14097 3.14813 3.15230 3.15872 3.16019 3.16525 3.17417 3.17826 3.18528 3.18928 3.19394 3.19877 3.20607 3.21308 3.21854 3.21947 3.22499 3.22894 3.23420 3.24292 3.24765 3.24957 3.25485 3.25944 3.27117 3.27683 3.28000 3.28336 3.28675 3.29389 3.30395 3.30891 3.31368 3.31489 3.32605 3.33683 3.34257 3.34504 3.34869 3.35177 3.35805 3.36230 3.36679 3.36926 3.37274 3.38546 3.39327 3.39738 3.39940 3.40164 3.40402 3.40757 3.40865 3.41449 3.41961 3.42368 3.42978 3.43455 3.43976 3.44385 3.44707 3.45175 3.46184 3.46642 3.47849 3.48059 3.48370 3.48489 3.50128 3.50647 3.51289 3.51450 3.52020 3.52691 3.53260 3.54011 3.54670 3.55255 3.55847 3.57065 3.57539 3.58962 3.59292 3.59791 3.60166 3.61165 3.61381 3.61966 3.62221 3.63050 3.63521 3.64101 3.64852 3.65026 3.65535 3.66714 3.67955 3.68492 3.69752 3.70459 3.70791 3.71404 3.71643 3.72149 3.73233 3.74246 3.74861 3.75342 3.76245 3.76584 3.77275 3.77792 3.78554 3.79270 3.79448 3.80601 3.81829 3.82515 3.82855 3.85096 3.85453 3.85874 3.86487 3.87267 3.88132 3.88909 3.89192 3.89741 3.90054 3.90581 3.90868 3.91239 3.91512 3.92346 3.92772 3.92986 3.93729 3.94272 3.95213 3.95793 3.95805 3.97115 3.97791 3.98412 3.99222 3.99429 4.00521 4.02244 4.02382 4.03350 4.03723 4.04737 4.05583 4.06885 4.07887 4.09364 4.09612 4.10751 4.11444 4.11978 4.12319 4.13210 4.14299 4.15567 4.18047 4.18449 4.18727 4.19302 4.19677 4.20289 4.20582 4.21283 4.22151 4.22598 4.23745 4.24162 4.25720 4.26074 4.26487 4.27000 4.27917 4.28044 4.29679 4.30003 4.30205 4.30767 4.31431 4.31809 4.32806 4.33555 4.33968 4.34678 4.35054 4.36014 4.36677 4.36979 4.38317 4.39138 4.39526 4.40630 4.41079 4.41664 4.41986 4.43047 4.44491 4.45202 4.45358 4.47043 4.48952 4.49343 4.50886 4.53896 4.54315 4.55725 4.56485 4.58124 4.59163 4.59868 4.60347 4.61566 4.62207 4.63349 4.65307 4.65399 4.66504 4.68318 4.68356 4.70088 4.71007 4.71761 4.72025 4.72883 4.73227 4.74280 4.76279 4.76914 4.78306 4.79895 4.80475 4.81467 4.81991 4.82444 4.83205 4.83985 4.84386 4.85632 4.86836 4.87906 4.88723 4.89823 4.91189 4.92152 4.94471 4.96742 4.97255 5.00351 5.01193 5.02165 5.03423 5.04372 5.04749 5.05744 5.06552 5.07093 5.09363 5.11342 5.12682 5.13694 5.14366 5.15400 5.15891 5.16027 5.16779 5.17853 5.18382 5.19640 5.20935 5.23047 5.23563 5.25937 5.26584 5.27191 5.27970 5.28632 5.29298 5.30492 5.31877 5.33507 5.33752 5.34510 5.35315 5.35465 5.36680 5.39922 5.41233 5.41889 5.42580 5.44461 5.46490 5.47265 5.47984 5.49308 5.50123 5.50767 5.52580 5.54848 5.56751 5.58106 5.62362 5.62763 5.63526 5.64333 5.65873 5.66600 5.69088 5.70432 5.71059 5.73670 5.74698 5.75287 5.76473 5.79204 5.80431 5.81350 5.82721 5.98004 6.00667 6.01309 6.02829 6.08695 6.09864 6.10820 6.17582 6.18443 6.19808 6.21204 6.22872 6.25902 6.26830 6.27858 6.51959 6.61707 6.65311 6.67333 6.73914 6.81322 6.85367 6.86986 6.97943 7.03851 7.08146 7.09989 7.44248 7.46191 7.53632 7.54601 15.68549 22.82938 23.00273 23.04931 23.07562 23.14690 23.20613 23.22617 23.28433 23.29757 23.32181 23.33007 23.53110 23.62385 23.69783 23.71943 23.88066 24.02001 33.06996 34.91670 35.12147 35.20179 43.15866 44.49693 44.62005 119.80843 2-A. 1.2766 2.5914 3.7404 4.7261 -137.6714 -130.7166 -152.8751 2.7674 8.0463 -3.9446 2.7497 9.7044 -12.4540 2.7674 8.0463 -3.9446 -52.8369 -4.8285 -77.7348 -5.0288 22.3219 -10.5716 -1.1885 -9.9005 -1.4121 8.2591 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 NSF 2025-06-30T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1186.4098015 S2=0.768684 S2-1=0. 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