Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 3-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 31 31 (5D, 7F) def2SVP UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc,MaxStep=5) freq SCF=(XQC) gfprint gfinput nosymm 275.8211699999999 0 2 AuxInfo=1/0/N:17,28,16,15,23,20,19,21;3,7,11,2,1/E:;(1,2,3)/CRV:3.3,4.3,6.2;/rA:31nICCHHHCHHHCHHHC3C3CHNN2NHBHHHHCHHH/rB:s1;s2;s3;s3;s3;s2;s7;s7;s7;s2;s11;s11;s11;;;;s17;s15s16s17;s16;s15s20;s17;s15;s23;s23;s17;s16;s21;s28;s28;s28;/rC:-.823,-.0158,-.4928;-3.0598,.0008,.5323;-3.6818,-1.3194,.1365;-3.1027,-2.1744,.5154;-4.7012,-1.3892,.5632;-3.7695,-1.4186,-.9555;-3.7589,1.2006,-.0663;-4.7825,1.2761,.3491;-3.2344,2.1389,.1677;-3.8476,1.1184,-1.1596;-2.8073,.1279,2.0178;-2.2196,-.7168,2.4069;-2.2778,1.0603,2.2645;-3.7745,.1397,2.5569;2.3527,-.0058,-.5199;3.3353,.6437,1.3447;2.4238,2.46,-.1455;2.864,2.7104,-1.1194;2.7325,1.0912,.2054;3.3814,-.6517,1.3836;2.7884,-1.0423,.2332;1.333,2.5857,-.2052;1.5381,-.043,-1.8307;1.4399,.9931,-2.4449;1.4551,-1.106,-2.398;2.8323,3.1254,.6246;3.7309,1.3011,2.1159;2.5572,-2.4414,-.0411;3.0674,-3.0185,.7369;1.4771,-2.6488,-.0227;2.9541,-2.7033,-1.0304; /usr/local/CompChem/Gaussian/g16/g16 Output=1tay_tBuI_TS_2.log chk=1tay_tBuI_TS_2.chk Mem=24000MB NProc=12 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc,MaxStep=5) freq SCF=(XQC) 1/5=1,8=5,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,15=1,17=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=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/5=1,8=5,10=4,11=1,18=20,26=3/3(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=1,71=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 7/30=1/1,2,3,16 1/5=1,8=5,11=1,18=20,26=3/3(-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 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 31 127 12 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 1 14 14 14 1 11 1 1 1 1 12 1 1 1 126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 14.0030740 14.0030740 14.0030740 1.0078250 11.0093053 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 5 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 1 2 2 2 1 3 1 1 1 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 (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 1 1 2 2 2 3 3 3 7 7 7 11 11 11 15 15 15 16 16 16 17 17 17 17 20 21 23 23 28 28 28 2 23 3 7 11 4 5 6 8 9 10 12 13 14 19 21 23 19 20 27 18 19 22 26 21 28 24 25 29 30 31 2.4607 2.7139 1.5121 1.5121 1.5122 1.1001 1.1073 1.0999 1.1073 1.1001 1.0999 1.1001 1.1002 1.1074 1.3689 1.3532 1.5437 1.3644 1.2968 1.0878 1.0977 1.4464 1.0996 1.0967 1.3519 1.4443 1.2085 1.2077 1.0949 1.1 1.0977 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 1 3 3 7 2 2 2 4 4 5 2 2 2 8 8 9 2 2 2 12 12 13 19 19 21 19 19 20 18 18 18 19 19 22 15 15 16 16 15 15 20 1 1 1 15 15 24 21 21 21 29 29 30 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 16 16 16 17 17 17 17 17 17 19 19 19 20 21 21 21 23 23 23 23 23 23 28 28 28 28 28 28 3 7 11 7 11 11 4 5 6 5 6 6 8 9 10 9 10 10 12 13 14 13 14 14 21 23 23 20 27 27 19 22 26 22 26 26 16 17 17 21 20 28 28 15 24 25 24 25 25 29 30 31 30 31 31 105.0074 105.11 104.9511 113.512 113.5324 113.5439 111.8351 109.4408 111.8074 107.6303 108.2901 107.6634 109.4459 111.8474 111.8096 107.6235 107.6634 108.2764 111.8461 111.83 109.4618 108.32 107.615 107.5893 103.2736 127.9967 128.6087 111.6148 123.6706 124.7134 110.2078 108.8814 109.5837 109.4574 108.9268 109.7729 107.5891 124.7953 127.3905 104.3299 113.1721 125.7828 120.7749 92.3055 99.8633 100.4042 116.9875 117.1475 120.6827 107.5226 109.6747 110.1403 110.2612 110.2531 108.9778 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A56 A57 2 2 1 1 23 23 22 22 -1 -2 182.2697 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 185.1132 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 3 3 3 7 7 7 11 11 11 1 1 1 7 7 7 11 11 11 1 1 1 3 3 3 11 11 11 1 1 1 3 3 3 7 7 7 21 21 23 23 19 19 23 23 19 19 19 21 21 21 20 20 27 27 19 27 18 18 22 22 26 26 16 16 15 15 15 20 20 20 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 19 19 19 19 21 21 21 21 23 23 23 23 23 23 19 19 19 19 20 20 19 19 19 19 19 19 21 21 28 28 28 28 28 28 15 24 25 15 24 25 15 24 25 4 5 6 4 5 6 4 5 6 8 9 10 8 9 10 8 9 10 12 13 14 12 13 14 12 13 14 16 17 16 17 20 28 20 28 1 24 25 1 24 25 15 17 15 17 21 21 15 16 15 16 15 16 15 28 29 30 31 29 30 31 -117.1067 124.647 1.3893 124.0236 5.7773 -117.4805 3.4796 -114.7667 121.9755 60.8608 -179.9672 -60.7714 175.1251 -65.7028 53.493 -53.2236 65.9484 -174.8558 179.9386 -60.8868 60.738 65.7355 -175.0899 -53.465 -65.9101 53.2644 174.8893 -60.6553 61.0397 -179.8289 53.4628 175.1578 -65.7108 -174.9015 -53.2066 65.9249 -1.357 -176.2429 174.8852 -0.0007 1.4194 175.4475 -174.7909 -0.7628 -86.1715 16.1203 170.8986 89.1462 -168.562 -13.7837 0.9234 175.6371 -179.4562 -4.7426 -0.045 -179.6606 -61.0429 125.0966 58.677 -115.1836 178.7055 4.8449 -0.8914 -175.2539 178.1506 -61.9448 57.9884 -8.241 111.6636 -128.4032 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 31 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. Berny optimization. saddle point Step number 10 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.03886 0.00006 0.00086 0.00144 0.00262 0.00348 0.00353 0.00774 0.00957 0.01073 0.01211 0.01755 0.02028 0.02325 0.02633 0.02940 0.03531 0.03798 0.04027 0.04229 0.04294 0.04325 0.04387 0.04446 0.04452 0.04568 0.04574 0.04775 0.05213 0.05427 0.05875 0.05913 0.05994 0.06049 0.09825 0.10187 0.10330 0.11303 0.11979 0.11999 0.12423 0.13460 0.13498 0.14030 0.14178 0.14206 0.14494 0.14791 0.16141 0.16187 0.16527 0.18027 0.18077 0.18147 0.19810 0.20647 0.23909 0.24019 0.24576 0.26396 0.29474 0.30312 0.30354 0.32396 0.32831 0.32841 0.33685 0.34122 0.34408 0.34479 0.34571 0.34619 0.34628 0.34687 0.34782 0.34871 0.35027 0.35474 0.35862 0.36163 0.38031 0.39029 0.41613 0.44328 0.47229 0.50789 0.64069 7.713274464e-14 0.00000000e+00 Linear search 1 2 0.00086480 0.00000029 0.00000016 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 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 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 4.65006 5.12899 2.85746 2.85748 2.85758 2.07878 2.09251 2.07856 2.09254 2.07895 2.07857 2.07889 2.07905 2.09262 2.58664 2.55725 2.91724 2.57824 2.45057 2.05568 2.07442 2.73335 2.07798 2.07242 2.55467 2.72941 2.28367 2.28227 2.06902 2.07866 2.07432 1.83290 1.83425 1.83177 1.98130 1.98146 1.98167 1.95181 1.91011 1.95150 1.87861 1.88985 1.87913 1.91027 1.95190 1.95148 1.87833 1.87904 1.88998 1.95198 1.95193 1.91043 1.89043 1.87821 1.87793 1.80247 2.23407 2.24454 1.94808 2.15842 2.17667 1.92345 1.90030 1.91263 1.91037 1.90116 1.91594 1.87779 2.17803 2.22341 1.82086 1.97522 2.19538 2.10793 1.61091 1.74316 1.75231 2.04187 2.04456 2.10630 1.87653 1.91405 1.92259 1.92442 1.92415 1.90210 3.18056 3.23029 -2.16971 2.04970 -0.10168 2.03850 -0.02528 -2.17665 -0.06754 -2.13131 2.00050 1.06125 3.14128 -1.06142 3.05540 -1.14776 0.93273 -0.93001 1.15002 -3.05268 3.14043 -1.06292 1.05997 1.14708 -3.05627 -0.93338 -1.15059 0.92925 3.05213 -1.06024 1.06362 -3.14009 0.93170 3.05556 -1.14815 -3.05389 -0.93003 1.14944 -0.02349 -3.07555 3.05261 0.00056 0.02454 3.06252 -3.05102 -0.01304 -1.50468 0.28083 2.98219 1.55532 -2.94235 -0.24099 0.01602 3.06506 -3.13213 -0.08310 -0.00083 -3.13578 -1.06474 2.18434 1.02467 -2.00943 3.11962 0.08551 -0.01538 -3.05916 3.11377 -1.07682 1.01659 -0.13872 1.95388 -2.23590 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 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-0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00003 0.00004 0.00003 0.00004 0.00003 0.00004 0.00000 -0.00001 0.00007 0.00007 0.00007 0.00008 0.00008 0.00008 4.65006 5.12899 2.85746 2.85748 2.85758 2.07878 2.09251 2.07856 2.09254 2.07895 2.07857 2.07889 2.07905 2.09262 2.58664 2.55725 2.91724 2.57824 2.45057 2.05568 2.07442 2.73335 2.07798 2.07242 2.55467 2.72941 2.28366 2.28227 2.06902 2.07866 2.07432 1.83290 1.83425 1.83177 1.98130 1.98146 1.98167 1.95181 1.91011 1.95150 1.87861 1.88985 1.87913 1.91027 1.95190 1.95148 1.87832 1.87904 1.88998 1.95198 1.95193 1.91043 1.89043 1.87821 1.87793 1.80247 2.23407 2.24454 1.94808 2.15842 2.17667 1.92345 1.90030 1.91263 1.91037 1.90116 1.91594 1.87779 2.17803 2.22341 1.82086 1.97522 2.19538 2.10793 1.61091 1.74317 1.75231 2.04187 2.04455 2.10630 1.87653 1.91405 1.92259 1.92442 1.92415 1.90210 3.18056 3.23027 -2.17075 2.04866 -0.10272 2.03746 -0.02632 -2.17770 -0.06860 -2.13238 1.99943 1.06124 3.14128 -1.06143 3.05540 -1.14776 0.93272 -0.93001 1.15002 -3.05268 3.14043 -1.06292 1.05997 1.14708 -3.05627 -0.93338 -1.15059 0.92924 3.05213 -1.06024 1.06362 -3.14009 0.93170 3.05556 -1.14816 -3.05389 -0.93003 1.14944 -0.02349 -3.07554 3.05261 0.00056 0.02454 3.06253 -3.05102 -0.01304 -1.50470 0.28082 2.98218 1.55531 -2.94236 -0.24100 0.01602 3.06505 -3.13213 -0.08310 -0.00083 -3.13578 -1.06471 2.18438 1.02470 -2.00939 3.11965 0.08555 -0.01538 -3.05917 3.11384 -1.07675 1.01666 -0.13864 1.95395 -2.23582 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.003003 0.000865 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.472197e-10 Optimization completed on the basis of negligible forces. -- 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 1 1 2 2 2 3 3 3 7 7 7 11 11 11 15 15 15 16 16 16 17 17 17 17 20 21 23 23 28 28 28 2 23 3 7 11 4 5 6 8 9 10 12 13 14 19 21 23 19 20 27 18 19 22 26 21 28 24 25 29 30 31 2.4607 2.7141 1.5121 1.5121 1.5122 1.1 1.1073 1.0999 1.1073 1.1001 1.0999 1.1001 1.1002 1.1074 1.3688 1.3532 1.5437 1.3643 1.2968 1.0878 1.0977 1.4464 1.0996 1.0967 1.3519 1.4443 1.2085 1.2077 1.0949 1.1 1.0977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 3 3 7 2 2 2 4 4 5 2 2 2 8 8 9 2 2 2 12 12 13 19 19 21 19 19 20 18 18 18 19 19 22 15 15 16 16 15 15 20 1 1 1 15 15 24 21 21 21 29 29 30 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 16 16 16 17 17 17 17 17 17 19 19 19 20 21 21 21 23 23 23 23 23 23 28 28 28 28 28 28 3 7 11 7 11 11 4 5 6 5 6 6 8 9 10 9 10 10 12 13 14 13 14 14 21 23 23 20 27 27 19 22 26 22 26 26 16 17 17 21 20 28 28 15 24 25 24 25 25 29 30 31 30 31 31 105.0176 105.0948 104.9526 113.5203 113.5294 113.5415 111.8305 109.4414 111.8128 107.6363 108.2804 107.666 109.4504 111.8355 111.8116 107.6201 107.6609 108.2878 111.8401 111.8376 109.4598 108.3139 107.6137 107.5973 103.2742 128.0026 128.6026 111.6167 123.6681 124.7141 110.2057 108.8791 109.5857 109.456 108.9282 109.7753 107.5895 124.7921 127.392 104.3277 113.1717 125.786 120.7752 92.2984 99.8758 100.4001 116.9906 117.1444 120.682 107.5172 109.6669 110.1563 110.2613 110.2458 108.9822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A56 2 1 23 22 -1 182.2326 -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 3 3 3 7 7 7 11 11 11 1 1 1 7 7 7 11 11 11 1 1 1 3 3 3 11 11 11 1 1 1 3 3 3 7 7 7 21 21 23 23 19 19 23 23 19 19 19 21 21 21 20 20 27 27 19 27 18 18 22 22 26 26 16 16 15 15 15 20 20 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 21 21 21 21 21 23 23 23 23 23 23 23 23 23 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 19 19 19 19 21 21 21 21 23 23 23 23 23 23 19 19 19 19 20 20 19 19 19 19 19 19 21 21 28 28 28 28 28 15 24 25 15 24 25 15 24 25 4 5 6 4 5 6 4 5 6 8 9 10 8 9 10 8 9 10 12 13 14 12 13 14 12 13 14 16 17 16 17 20 28 20 28 1 24 25 1 24 25 15 17 15 17 21 21 15 16 15 16 15 16 15 28 29 30 31 29 30 -124.3153 117.4389 -5.8259 116.7975 -1.4483 -124.713 -3.8695 -122.1153 114.6199 60.805 179.9821 -60.8151 175.0614 -65.7616 53.4413 -53.2857 65.8913 -174.9059 179.9333 -60.9008 60.7316 65.7231 -175.1111 -53.4786 -65.9239 53.242 174.8744 -60.7472 60.941 -179.9141 53.3825 175.0707 -65.7844 -174.975 -53.2868 65.8581 -1.3461 -176.216 174.9019 0.0319 1.4061 175.4695 -174.8106 -0.7473 -86.212 16.0906 170.8671 89.1133 -168.5842 -13.8076 0.918 175.6149 -179.458 -4.7612 -0.0477 -179.667 -61.0054 125.1534 58.7095 -115.1317 178.7409 4.8996 -0.8811 -175.277 178.4058 -61.6972 58.2465 -7.9481 111.9489 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D2 -0.0219645503 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275.8211699999999 AuxInfo=1/0/N:17,28,16,15,23,20,19,21;3,7,11,2,1/E:;(1,2,3)/CRV:3.3,4.3,6.2;/rA:31nICCHHHCHHHCHHHC3C3CHNN2NHBHHHHCHHH/rB:s1;s2;s3;s3;s3;s2;s7;s7;s7;s2;s11;s11;s11;;;;s17;s15s16s17;s16;s15s20;s17;s15;s23;s23;s17;s16;s21;s28;s28;s28;/rC:-.823,-.0158,-.4928;-3.0598,.0008,.5323;-3.6818,-1.3194,.1365;-3.1027,-2.1744,.5154;-4.7012,-1.3892,.5632;-3.7695,-1.4186,-.9555;-3.7589,1.2006,-.0663;-4.7825,1.2761,.3491;-3.2344,2.1389,.1677;-3.8476,1.1185,-1.1596;-2.8073,.1279,2.0178;-2.2196,-.7168,2.4069;-2.2778,1.0603,2.2645;-3.7745,.1397,2.5569;2.3527,-.0058,-.5199;3.3353,.6437,1.3447;2.4238,2.46,-.1455;2.864,2.7104,-1.1194;2.7325,1.0912,.2054;3.3814,-.6517,1.3836;2.7884,-1.0423,.2332;1.333,2.5857,-.2052;1.5381,-.043,-1.8307;1.4399,.9931,-2.4449;1.4551,-1.106,-2.398;2.8323,3.1254,.6246;3.7308,1.3011,2.1159;2.5572,-2.4414,-.0411;3.0674,-3.0185,.7369;1.4771,-2.6489,-.0227;2.9541,-2.7033,-1.0304; 0.000000 2.460671 0.000000 3.204423 1.512106 0.000000 3.297525 2.175766 1.100059 0.000000 4.247607 2.151084 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4.186303 1.796629 4.212176 3.988408 5.379271 0.000000 5.411283 7.092645 8.177984 7.976345 9.052662 8.598457 7.697348 8.595657 7.111094 8.139013 6.676777 6.416121 5.983652 7.638149 3.248702 1.087817 2.857459 3.634141 2.165726 2.114639 3.150214 3.575483 4.710595 5.113119 5.598752 2.521867 0.000000 4.184107 6.150768 6.420922 5.788670 7.431155 6.601651 7.281984 8.228433 7.328720 7.446725 6.220533 5.563084 6.267747 7.247808 2.490630 3.470341 4.904279 5.272137 3.545477 2.431424 1.444339 5.176567 3.161220 4.338485 2.924435 5.613256 4.476128 0.000000 5.062627 6.828985 7.082130 6.356345 8.028424 7.372195 8.042172 8.934222 8.078419 8.304213 6.696868 5.920292 6.730975 7.669595 3.341701 3.721527 5.586060 6.026023 4.157232 2.473112 2.058357 5.940554 4.217318 5.372998 4.010979 6.149183 4.582132 1.094878 0.000000 3.525152 5.281935 5.414027 4.728055 6.407613 5.613693 6.501914 7.400910 6.674377 6.675237 5.407990 4.720169 5.606654 6.401469 2.826699 4.021304 5.196173 5.641197 3.951146 3.098823 2.089369 5.238482 3.168782 4.370626 2.828140 5.966145 5.026800 1.099982 1.800791 0.000000 4.669983 6.779726 6.942214 6.332975 7.987695 6.962289 7.839104 8.822123 7.924993 7.862112 7.038069 6.437496 7.127998 8.075446 2.812255 4.121043 5.266650 5.416297 3.997517 3.195295 2.093717 5.595365 3.121632 4.240913 2.586542 6.060995 5.150367 1.097685 1.798736 1.788957 0.000000 0.9956511 0.2867172 0.2739496 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= 296 296 296 296 296 MxSgAt= 31 MxSgA2= 31. 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 296 296 296 296 296 MxSgAt= 31 MxSgA2= 31. 1 0.7995 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9358 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 3145728000 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= 93 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Symmetry not used 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 90 vectors produced by pass 0 Test12= 2.75D-14 1.04D-09 XBig12= 1.69D-01 1.43D-01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.75D-14 1.04D-09 XBig12= 3.89D-02 5.44D-02. 90 vectors produced by pass 2 Test12= 2.75D-14 1.04D-09 XBig12= 1.02D-03 6.05D-03. 90 vectors produced by pass 3 Test12= 2.75D-14 1.04D-09 XBig12= 1.69D-05 6.78D-04. 90 vectors produced by pass 4 Test12= 2.75D-14 1.04D-09 XBig12= 2.26D-07 6.63D-05. 90 vectors produced by pass 5 Test12= 2.75D-14 1.04D-09 XBig12= 2.37D-09 5.31D-06. 90 vectors produced by pass 6 Test12= 2.75D-14 1.04D-09 XBig12= 2.09D-11 4.58D-07. 47 vectors produced by pass 7 Test12= 2.75D-14 1.04D-09 XBig12= 1.80D-13 3.85D-08. 11 vectors produced by pass 8 Test12= 2.75D-14 1.04D-09 XBig12= 1.53D-15 3.38D-09. 1 vectors produced by pass 9 Test12= 2.75D-14 1.04D-09 XBig12= 8.25D-17 1.08D-09. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 689 with 96 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 257.847 -1.957 163.351 -17.085 0.482 167.819 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 I C C H H H C H H H C H H H C C C H N N N H B H H H H C H H H 127 13 13 1 1 1 13 1 1 1 13 1 1 1 13 13 13 1 14 14 14 1 11 1 1 1 1 13 1 1 1 0.00034 0.20680 -0.01580 0.00153 0.00908 0.00155 -0.01580 0.00908 0.00153 0.00155 -0.01552 0.00158 0.00155 0.00924 -0.01980 -0.00503 -0.00384 0.00124 0.02863 0.00499 0.04422 0.00132 0.05308 -0.00586 -0.00574 0.00003 -0.00005 -0.00553 0.00009 0.00219 0.00171 0.30536 232.48681 -17.75863 6.83451 40.57861 6.93720 -17.75703 40.57777 6.83930 6.93032 -17.44463 7.05831 6.94090 41.28595 -22.26095 -5.65208 -4.31400 5.53189 9.24974 1.61099 14.28796 5.88678 76.13048 -26.18127 -25.66031 0.15113 -0.24428 -6.21752 0.38221 9.77919 7.63241 0.10896 82.95707 -6.33672 2.43872 14.47946 2.47537 -6.33615 14.47916 2.44043 2.47291 -6.22468 2.51858 2.47669 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H 1 9.79698801e-01 6.57352931e-01 1.08152586e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 53 6 6 1 1 1 6 1 1 1 6 1 1 1 6 6 6 1 7 7 7 1 5 1 1 1 1 6 1 1 1 0.000001954 0.000001194 -0.000009846 -0.000002283 0.000016393 0.000002774 0.000000421 -0.000002395 0.000013012 0.000005969 -0.000001926 -0.000003117 -0.000000504 -0.000000047 0.000000832 -0.000003335 -0.000000575 0.000001565 0.000000897 0.000002258 -0.000009375 -0.000000590 -0.000001519 -0.000003243 0.000007927 -0.000005821 0.000003291 -0.000001010 -0.000002114 -0.000001507 -0.000008774 0.000001948 0.000008294 -0.000004851 -0.000009756 0.000002055 0.000004304 -0.000003335 -0.000004054 -0.000000339 -0.000002336 -0.000000275 0.000007977 -0.000004556 0.000006166 -0.000003669 0.000003278 -0.000008325 0.000000283 -0.000002939 0.000000178 -0.000000022 0.000000375 -0.000000938 -0.000002136 0.000000721 -0.000005367 -0.000004739 0.000000056 -0.000010669 0.000003617 -0.000000375 0.000007314 -0.000001804 -0.000000736 -0.000000970 -0.000005209 0.000002403 -0.000001846 0.000001758 0.000000415 -0.000001124 0.000001058 -0.000002472 0.000001609 -0.000000449 0.000001616 0.000000085 -0.000000729 0.000003931 -0.000000335 0.000001996 0.000004561 0.000004615 0.000000084 0.000000587 0.000001892 0.000000586 0.000000517 0.000002513 0.000001615 0.000000648 0.000004793 0.000016393 0.000004386 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7995 0.7995 0.7995 0.7995 0.7995 0.7995 0.7995 0.7995 open 1 1 1 -802.012547055083 -802.012557978953 -0.000010923870 -802.012558550095 -0.000000571142 -802.012558555905 -0.000000005810 -802.012558562242 -0.000000006337 -802.012558562391 -0.000000000150 -802.012558562434 -0.000000000042 -802.012558562435 -0.000000000001 -802.012558562 8 0.7995 6.119849092819e+02 -3.792161010603e+03 1.381128806348e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145543486 LenY= 3145454241 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. 0.7995 (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 I C C H H H C H H H C H H H C C C H N N N H B H H H H C H H H 127 13 13 1 1 1 13 1 1 1 13 1 1 1 13 13 13 1 14 14 14 1 11 1 1 1 1 13 1 1 1 0.00034 0.20675 -0.01582 0.00153 0.00907 0.00155 -0.01577 0.00909 0.00153 0.00155 -0.01551 0.00157 0.00156 0.00923 -0.01982 -0.00503 -0.00383 0.00124 0.02863 0.00498 0.04419 0.00132 0.05307 -0.00586 -0.00574 0.00003 -0.00005 -0.00554 0.00008 0.00218 0.00172 0.30529 232.43080 -17.78142 6.85172 40.54211 6.90666 -17.73217 40.61748 6.84336 6.94238 -17.44092 7.02512 6.97103 41.27278 -22.27602 -5.65054 -4.31073 5.52908 9.25110 1.61059 14.27866 5.89058 76.12401 -26.19197 -25.66497 0.15060 -0.24447 -6.22293 0.37118 9.75233 7.67148 0.10893 82.93709 -6.34485 2.44486 14.46643 2.46447 -6.32728 14.49333 2.44188 2.47721 -6.22335 2.50674 2.48744 14.72715 -7.94864 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1.89820 1.89944 1.91933 1.92599 1.92696 1.92875 1.94490 1.94999 1.96585 1.97574 1.99512 1.99932 1.99938 2.00446 2.01961 2.05682 2.06882 2.08415 2.11154 2.16922 2.17865 2.18444 2.20424 2.22563 2.24637 2.25974 2.26004 2.29782 2.29832 2.32589 2.37843 2.38546 2.42756 2.44043 2.45234 2.47284 2.47370 2.47484 2.52452 2.53850 2.54789 2.57942 2.59690 2.62940 2.63772 2.63838 2.67231 2.68215 2.69060 2.72716 2.72812 2.76474 2.77138 2.81133 2.81441 2.84026 2.86340 2.88062 2.91374 2.96982 2.97070 2.98778 2.99908 3.00732 3.01627 3.02644 3.02893 3.03044 3.03616 3.09901 3.15321 3.15415 3.16731 3.27030 3.41763 3.47915 3.56635 18.99197 19.03402 19.70878 56.70740 9.73629826e-01 7.04852062e-01 1.05770467e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4747 1.7916 2.6884 4.0696 -91.3481 -90.4409 -109.8893 6.1582 0.6413 2.6755 5.8780 6.7852 -12.6632 6.1582 0.6413 2.6755 -35.6533 3.0893 3.0168 25.1400 21.8142 0.4187 -19.5661 9.0239 0.1555 12.1382 -4146.0782 -876.5563 -784.1206 70.5674 30.8042 -4.5449 3.6709 73.0544 18.7667 -772.8961 -830.3201 -276.6612 49.4573 21.6177 28.2172 0 -802.0125586 0.799519 0. 0.750507 5.902E-9 4.641E-7 4.3701385,5.0446448,-9.4147833,4.5784399,0.47682,1.9891569 C01 [X(C8H18B1I1N3)] 0.9736298 0.7048521 1.0577047 -0.000000099 -0.000000354 0.000000042 0.000000094 0.000000025 0.000000230 0.000000052 -0.000000247 0.000000611 0.000000169 -0.000000119 0.000000885 0.000000123 -0.000000221 0.000000646 0.000000031 -0.000000701 0.000000611 -0.000000152 -0.000000355 -0.000000360 -0.000000067 -0.000000212 -0.000000261 -0.000000105 -0.000000153 -0.000000569 -0.000000138 -0.000000610 -0.000000259 0.000000073 0.000000330 0.000000063 0.000000172 0.000000620 0.000000421 0.000000052 0.000000586 -0.000000201 0.000000101 0.000000558 0.000000153 0.000000091 0.000000547 0.000000125 -0.000000319 0.000001009 -0.000001071 -0.000000152 0.000000161 -0.000000787 -0.000000370 -0.000000519 -0.000001233 0.000000068 -0.000000233 -0.000000440 0.000000141 0.000000481 0.000000334 0.000000159 -0.000000182 0.000000502 -0.000000171 -0.000000095 -0.000000924 -0.000000020 -0.000000417 -0.000000015 -0.000000129 -0.000000796 -0.000000313 -0.000000095 -0.000000690 0.000000287 -0.000000181 0.000000295 -0.000001172 -0.000000010 0.000000906 -0.000000614 0.000000080 0.000000207 0.000000589 0.000000194 0.000000445 0.000000901 0.000000116 0.000000120 0.000000816 0.000000293 -0.000000387 0.000001004 275.8211699999999 AuxInfo=1/0/N:17,28,16,15,23,20,19,21;3,7,11,2,1/E:;(1,2,3)/CRV:3.3,4.3,6.2;/rA:31nICCHHHCHHHCHHHC3C3CHNN2NHBHHHHCHHH/rB:s1;s2;s3;s3;s3;s2;s7;s7;s7;s2;s11;s11;s11;;;;s17;s15s16s17;s16;s15s20;s17;s15;s23;s23;s17;s16;s21;s28;s28;s28;/rC:-.8224,-.0467,-.4913;-3.0594,-.0109,.5334;-3.7386,-1.2667,.0353;-3.1989,-2.1739,.3446;-4.761,-1.3245,.4566;-3.8284,-1.2755,-1.0609;-3.7021,1.2625,.0314;-4.7226,1.351,.4518;-3.1368,2.1548,.3387;-3.7909,1.2708,-1.0649;-2.8058,-.0124,2.0241;-2.2589,-.9113,2.3453;-2.2345,.8721,2.343;-3.7731,.0016,2.5629;2.3531,-.0109,-.5176;3.3294,.7137,1.3223;2.404,2.4673,-.233;2.842,2.6854,-1.2156;2.7238,1.1147,.1674;3.3857,-.579,1.4084;2.7964,-1.0158,.2729;1.3122,2.582,-.2967;1.5398,-.1023,-1.8266;1.4335,.9099,-2.4781;1.4662,-1.1858,-2.355;2.8074,3.1636,.5121;3.7193,1.4019,2.0692;2.5768,-2.4258,.0495;3.0871,-2.9698,.8509;1.4981,-2.6403,.0703;2.9808,-2.7214,-.9274; Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 275.8211699999999 AuxInfo=1/0/N:17,28,16,15,23,20,19,21;3,7,11,2,1/E:;(1,2,3)/CRV:3.3,4.3,6.2;/rA:31nICCHHHCHHHCHHHC3C3CHNN2NHBHHHHCHHH/rB:s1;s2;s3;s3;s3;s2;s7;s7;s7;s2;s11;s11;s11;;;;s17;s15s16s17;s16;s15s20;s17;s15;s23;s23;s17;s16;s21;s28;s28;s28;/rC:-.8224,-.0467,-.4913;-3.0594,-.0109,.5334;-3.7386,-1.2667,.0353;-3.1989,-2.1739,.3446;-4.761,-1.3245,.4566;-3.8284,-1.2755,-1.0609;-3.7021,1.2625,.0314;-4.7226,1.351,.4518;-3.1368,2.1548,.3387;-3.7909,1.2708,-1.0649;-2.8058,-.0124,2.0241;-2.2589,-.9113,2.3453;-2.2345,.8721,2.343;-3.7731,.0016,2.5629;2.3531,-.0109,-.5176;3.3294,.7137,1.3223;2.404,2.4673,-.233;2.842,2.6854,-1.2156;2.7238,1.1147,.1674;3.3857,-.579,1.4084;2.7964,-1.0158,.2729;1.3122,2.582,-.2967;1.5398,-.1023,-1.8266;1.4335,.9099,-2.4781;1.4662,-1.1858,-2.355;2.8074,3.1636,.5121;3.7193,1.4019,2.0692;2.5768,-2.4258,.0495;3.0871,-2.9698,.8509;1.4981,-2.6403,.0703;2.9808,-2.7214,-.9274; 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 31 127 12 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 1 14 14 14 1 11 1 1 1 1 12 1 1 1 126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 14.0030740 14.0030740 14.0030740 1.0078250 11.0093053 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 5 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 1 2 2 2 1 3 1 1 1 1 0 1 1 1 5830.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 4.5500000 4.5500000 4.5500000 1.0000000 2.7500000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "1tay_tBuI_TS_2.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 1 1 2 2 2 3 3 3 7 7 7 11 11 11 15 15 15 16 16 16 17 17 17 17 20 21 23 23 28 28 28 2 23 3 7 11 4 5 6 8 9 10 12 13 14 19 21 23 19 20 27 18 19 22 26 21 28 24 25 29 30 31 2.4607 2.7141 1.5121 1.5121 1.5122 1.1 1.1073 1.0999 1.1073 1.1001 1.0999 1.1001 1.1002 1.1074 1.3688 1.3532 1.5437 1.3643 1.2968 1.0878 1.0977 1.4464 1.0996 1.0967 1.3519 1.4443 1.2085 1.2077 1.0949 1.1 1.0977 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 1 3 3 7 2 2 2 4 4 5 2 2 2 8 8 9 2 2 2 12 12 13 19 19 21 19 19 20 18 18 18 19 19 22 15 15 16 16 15 15 20 1 1 1 15 15 24 21 21 21 29 29 30 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 16 16 16 17 17 17 17 17 17 19 19 19 20 21 21 21 23 23 23 23 23 23 28 28 28 28 28 28 3 7 11 7 11 11 4 5 6 5 6 6 8 9 10 9 10 10 12 13 14 13 14 14 21 23 23 20 27 27 19 22 26 22 26 26 16 17 17 21 20 28 28 15 24 25 24 25 25 29 30 31 30 31 31 105.0176 105.0948 104.9526 113.5203 113.5294 113.5415 111.8305 109.4414 111.8128 107.6363 108.2804 107.666 109.4504 111.8355 111.8116 107.6201 107.6609 108.2878 111.8401 111.8376 109.4598 108.3139 107.6137 107.5973 103.2742 128.0026 128.6026 111.6167 123.6681 124.7141 110.2057 108.8791 109.5857 109.456 108.9282 109.7753 107.5895 124.7921 127.392 104.3277 113.1717 125.786 120.7752 92.2984 99.8758 100.4001 116.9906 117.1444 120.682 107.5172 109.6669 110.1563 110.2613 110.2458 108.9822 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A56 A57 2 2 1 1 23 23 22 22 -1 -2 182.2326 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 185.0818 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 3 3 3 7 7 7 11 11 11 1 1 1 7 7 7 11 11 11 1 1 1 3 3 3 11 11 11 1 1 1 3 3 3 7 7 7 21 21 23 23 19 19 23 23 19 19 19 21 21 21 20 20 27 27 19 27 18 18 22 22 26 26 16 16 15 15 15 20 20 20 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 19 19 19 19 21 21 21 21 23 23 23 23 23 23 19 19 19 19 20 20 19 19 19 19 19 19 21 21 28 28 28 28 28 28 15 24 25 15 24 25 15 24 25 4 5 6 4 5 6 4 5 6 8 9 10 8 9 10 8 9 10 12 13 14 12 13 14 12 13 14 16 17 16 17 20 28 20 28 1 24 25 1 24 25 15 17 15 17 21 21 15 16 15 16 15 16 15 28 29 30 31 29 30 31 -124.3153 117.4389 -5.8259 116.7975 -1.4483 -124.713 -3.8695 -122.1153 114.6199 60.805 179.9821 -60.8151 175.0614 -65.7616 53.4413 -53.2857 65.8913 -174.9059 179.9333 -60.9008 60.7316 65.7231 -175.1111 -53.4786 -65.9239 53.242 174.8744 -60.7472 60.941 -179.9141 53.3825 175.0707 -65.7844 -174.975 -53.2868 65.8581 -1.3461 -176.216 174.9019 0.0319 1.4061 175.4695 -174.8106 -0.7473 -86.212 16.0906 170.8671 89.1133 -168.5842 -13.8076 0.918 175.6149 -179.458 -4.7612 -0.0477 -179.667 -61.0054 125.1534 58.7095 -115.1317 178.7409 4.8996 -0.8811 -175.277 178.4058 -61.6972 58.2465 -7.9481 111.9489 -128.1074 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.03877 0.00010 0.00098 0.00158 0.00263 0.00350 0.00354 0.00782 0.00961 0.01111 0.01238 0.01809 0.02043 0.02330 0.02639 0.02978 0.03530 0.03805 0.04022 0.04233 0.04297 0.04327 0.04388 0.04451 0.04454 0.04569 0.04577 0.04779 0.05231 0.05434 0.05898 0.05935 0.06004 0.06061 0.09853 0.10187 0.10456 0.11310 0.11984 0.11997 0.12426 0.13477 0.13512 0.14021 0.14175 0.14206 0.14522 0.14790 0.16137 0.16193 0.16698 0.18061 0.18114 0.18244 0.19844 0.20835 0.23890 0.23999 0.24624 0.26615 0.29471 0.30314 0.30360 0.32397 0.32831 0.32841 0.33687 0.34124 0.34408 0.34484 0.34573 0.34609 0.34637 0.34675 0.34776 0.34863 0.35023 0.35485 0.35875 0.36167 0.38053 0.39039 0.41669 0.44455 0.47224 0.50851 0.64117 R1 R2 D49 D46 D47 1 0.67839 -0.63424 0.11928 0.11710 -0.11095 D50 R17 A45 A46 A44 Angle between quadratic step and forces= 82.59 degrees. 1 2 0.00052847 0.00000011 0.00000006 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 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 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 4.65006 5.12899 2.85746 2.85748 2.85758 2.07878 2.09251 2.07856 2.09254 2.07895 2.07857 2.07889 2.07905 2.09262 2.58664 2.55725 2.91724 2.57824 2.45057 2.05568 2.07442 2.73335 2.07798 2.07242 2.55467 2.72941 2.28367 2.28227 2.06902 2.07866 2.07432 1.83290 1.83425 1.83177 1.98130 1.98146 1.98167 1.95181 1.91011 1.95150 1.87861 1.88985 1.87913 1.91027 1.95190 1.95148 1.87833 1.87904 1.88998 1.95198 1.95193 1.91043 1.89043 1.87821 1.87793 1.80247 2.23407 2.24454 1.94808 2.15842 2.17667 1.92345 1.90030 1.91263 1.91037 1.90116 1.91594 1.87779 2.17803 2.22341 1.82086 1.97522 2.19538 2.10793 1.61091 1.74316 1.75231 2.04187 2.04456 2.10630 1.87653 1.91405 1.92259 1.92442 1.92415 1.90210 3.18056 3.23029 -2.16971 2.04970 -0.10168 2.03850 -0.02528 -2.17665 -0.06754 -2.13131 2.00050 1.06125 3.14128 -1.06142 3.05540 -1.14776 0.93273 -0.93001 1.15002 -3.05268 3.14043 -1.06292 1.05997 1.14708 -3.05627 -0.93338 -1.15059 0.92925 3.05213 -1.06024 1.06362 -3.14009 0.93170 3.05556 -1.14815 -3.05389 -0.93003 1.14944 -0.02349 -3.07555 3.05261 0.00056 0.02454 3.06252 -3.05102 -0.01304 -1.50468 0.28083 2.98219 1.55532 -2.94235 -0.24099 0.01602 3.06506 -3.13213 -0.08310 -0.00083 -3.13578 -1.06474 2.18434 1.02467 -2.00943 3.11962 0.08551 -0.01538 -3.05916 3.11377 -1.07682 1.01659 -0.13872 1.95388 -2.23590 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00063 -0.00063 -0.00063 -0.00063 -0.00063 -0.00064 -0.00065 -0.00065 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00005 0.00005 0.00004 0.00005 0.00005 0.00005 0.00000 -0.00001 0.00010 0.00009 0.00010 0.00010 0.00010 0.00011 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00063 -0.00063 -0.00063 -0.00063 -0.00063 -0.00064 -0.00065 -0.00065 -0.00065 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00005 0.00005 0.00004 0.00005 0.00005 0.00005 0.00000 -0.00001 0.00010 0.00009 0.00010 0.00010 0.00010 0.00011 4.65006 5.12899 2.85746 2.85748 2.85758 2.07878 2.09251 2.07856 2.09254 2.07895 2.07857 2.07889 2.07905 2.09262 2.58664 2.55725 2.91724 2.57824 2.45057 2.05568 2.07442 2.73335 2.07798 2.07242 2.55467 2.72941 2.28366 2.28227 2.06902 2.07866 2.07432 1.83290 1.83425 1.83177 1.98130 1.98146 1.98167 1.95181 1.91011 1.95150 1.87861 1.88985 1.87913 1.91027 1.95190 1.95148 1.87832 1.87904 1.88998 1.95198 1.95193 1.91043 1.89043 1.87821 1.87793 1.80247 2.23407 2.24454 1.94808 2.15842 2.17667 1.92345 1.90030 1.91263 1.91037 1.90116 1.91594 1.87779 2.17803 2.22341 1.82086 1.97522 2.19538 2.10793 1.61091 1.74316 1.75231 2.04187 2.04456 2.10630 1.87653 1.91404 1.92260 1.92442 1.92415 1.90210 3.18057 3.23027 -2.17034 2.04907 -0.10231 2.03787 -0.02591 -2.17729 -0.06818 -2.13196 1.99985 1.06125 3.14128 -1.06142 3.05540 -1.14776 0.93273 -0.93001 1.15002 -3.05268 3.14043 -1.06292 1.05997 1.14708 -3.05627 -0.93338 -1.15059 0.92925 3.05213 -1.06024 1.06362 -3.14009 0.93170 3.05556 -1.14815 -3.05389 -0.93003 1.14944 -0.02349 -3.07554 3.05261 0.00057 0.02454 3.06253 -3.05102 -0.01303 -1.50470 0.28082 2.98218 1.55530 -2.94236 -0.24100 0.01602 3.06505 -3.13213 -0.08310 -0.00083 -3.13578 -1.06470 2.18439 1.02472 -2.00938 3.11966 0.08557 -0.01538 -3.05917 3.11386 -1.07673 1.01669 -0.13862 1.95398 -2.23579 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.001837 0.000528 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.488727e-10 Optimization completed on the basis of negligible forces. -- 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 1 1 2 2 2 3 3 3 7 7 7 11 11 11 15 15 15 16 16 16 17 17 17 17 20 21 23 23 28 28 28 2 23 3 7 11 4 5 6 8 9 10 12 13 14 19 21 23 19 20 27 18 19 22 26 21 28 24 25 29 30 31 2.4607 2.7141 1.5121 1.5121 1.5122 1.1 1.1073 1.0999 1.1073 1.1001 1.0999 1.1001 1.1002 1.1074 1.3688 1.3532 1.5437 1.3643 1.2968 1.0878 1.0977 1.4464 1.0996 1.0967 1.3519 1.4443 1.2085 1.2077 1.0949 1.1 1.0977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 3 3 7 2 2 2 4 4 5 2 2 2 8 8 9 2 2 2 12 12 13 19 19 21 19 19 20 18 18 18 19 19 22 15 15 16 16 15 15 20 1 1 1 15 15 24 21 21 21 29 29 30 2 2 2 2 2 2 3 3 3 3 3 3 7 7 7 7 7 7 11 11 11 11 11 11 15 15 15 16 16 16 17 17 17 17 17 17 19 19 19 20 21 21 21 23 23 23 23 23 23 28 28 28 28 28 28 3 7 11 7 11 11 4 5 6 5 6 6 8 9 10 9 10 10 12 13 14 13 14 14 21 23 23 20 27 27 19 22 26 22 26 26 16 17 17 21 20 28 28 15 24 25 24 25 25 29 30 31 30 31 31 105.0176 105.0948 104.9526 113.5203 113.5294 113.5415 111.8305 109.4414 111.8128 107.6363 108.2804 107.666 109.4504 111.8355 111.8116 107.6201 107.6609 108.2878 111.8401 111.8376 109.4598 108.3139 107.6137 107.5973 103.2742 128.0026 128.6026 111.6167 123.6681 124.7141 110.2057 108.8791 109.5857 109.456 108.9282 109.7753 107.5895 124.7921 127.392 104.3277 113.1717 125.786 120.7752 92.2984 99.8758 100.4001 116.9906 117.1444 120.682 107.5172 109.6669 110.1563 110.2613 110.2458 108.9822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A56 2 1 23 22 -1 182.2326 -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 3 3 3 7 7 7 11 11 11 1 1 1 7 7 7 11 11 11 1 1 1 3 3 3 11 11 11 1 1 1 3 3 3 7 7 7 21 21 23 23 19 19 23 23 19 19 19 21 21 21 20 20 27 27 19 27 18 18 22 22 26 26 16 16 15 15 15 20 20 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 20 20 21 21 21 21 21 23 23 23 23 23 23 23 23 23 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 19 19 19 19 21 21 21 21 23 23 23 23 23 23 19 19 19 19 20 20 19 19 19 19 19 19 21 21 28 28 28 28 28 15 24 25 15 24 25 15 24 25 4 5 6 4 5 6 4 5 6 8 9 10 8 9 10 8 9 10 12 13 14 12 13 14 12 13 14 16 17 16 17 20 28 20 28 1 24 25 1 24 25 15 17 15 17 21 21 15 16 15 16 15 16 15 28 29 30 31 29 30 -124.3153 117.4389 -5.8259 116.7975 -1.4483 -124.713 -3.8695 -122.1153 114.6199 60.805 179.9821 -60.8151 175.0614 -65.7616 53.4413 -53.2857 65.8913 -174.9059 179.9333 -60.9008 60.7316 65.7231 -175.1111 -53.4786 -65.9239 53.242 174.8744 -60.7472 60.941 -179.9141 53.3825 175.0707 -65.7844 -174.975 -53.2868 65.8581 -1.3461 -176.216 174.9019 0.0319 1.4061 175.4695 -174.8106 -0.7473 -86.212 16.0906 170.8671 89.1133 -168.5842 -13.8076 0.918 175.6149 -179.458 -4.7612 -0.0477 -179.667 -61.0054 125.1534 58.7095 -115.1317 178.7409 4.8996 -0.8811 -175.277 178.4058 -61.6972 58.2465 -7.9481 111.9489 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 31 31 31 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 -0.0219650212 0.000000 2.460706 0.000000 3.204649 1.512100 0.000000 3.297115 2.175693 1.100044 0.000000 4.247800 2.151088 1.107310 1.781666 0.000000 3.296949 2.175382 1.099924 1.782971 1.781906 0.000000 3.206170 1.512116 2.529403 3.487105 2.827496 2.765917 0.000000 4.249079 2.151228 2.827327 3.841616 2.675771 3.160133 1.107325 0.000000 3.300288 2.175835 3.487251 4.329171 3.841618 3.768845 1.100131 1.781563 0.000000 3.298003 2.175386 2.766173 3.768680 3.160946 2.546516 1.099931 1.781866 1.783130 0.000000 3.203421 1.512168 2.529578 2.765336 2.828749 3.486900 2.529767 2.829384 2.765383 3.487012 0.000000 3.294986 2.175915 2.766223 2.545633 3.162066 3.768038 3.487447 3.843600 3.768092 4.328753 1.100101 0.000000 3.297148 2.175950 3.487426 3.768485 3.842778 4.328857 2.765775 3.161724 2.544929 3.767629 1.100188 1.783608 0.000000 4.246982 2.151428 2.828195 3.159669 2.677938 3.842704 2.829020 2.679364 3.160440 3.843453 1.107369 1.781501 1.781385 0.000000 3.175808 5.513535 6.244326 6.020471 7.299673 6.332794 6.211886 7.270497 5.963382 6.300060 5.750988 5.502463 5.478008 6.857099 0.000000 4.594040 6.477968 7.452238 7.205059 8.388052 7.801952 7.170020 8.123989 6.697437 7.530483 6.217725 5.909010 5.658976 7.245124 2.205389 0.000000 4.098425 6.047923 7.193522 7.298408 8.135814 7.316847 6.229421 7.245984 5.578949 6.364034 6.195598 6.309155 5.540420 7.214805 2.495025 2.519994 0.000000 4.627938 6.719805 7.777481 7.908229 8.756871 7.759300 6.812127 7.860368 6.200277 6.783803 7.047842 7.185843 6.459352 8.077143 2.827827 3.250597 1.097735 0.000000 3.789239 5.903028 6.888485 6.776728 7.877559 7.081811 6.428982 7.455592 5.954599 6.632056 5.940850 5.803020 5.420033 7.013344 1.368793 1.364348 1.446425 2.096184 0.000000 4.647615 6.528964 7.287984 6.858000 8.235976 7.656718 7.451404 8.389565 7.152655 7.812975 6.247738 5.731463 5.879272 7.274513 2.257990 1.296787 3.596889 4.223436 2.201518 0.000000 3.823457 5.947068 6.544156 6.106508 7.565960 6.762661 6.890484 7.884758 6.727528 7.100047 5.954629 5.464575 5.758430 7.031196 1.353239 2.092101 3.541479 3.989625 2.134354 1.351874 0.000000 3.391912 5.150074 6.358778 6.586365 7.260392 6.472248 5.195397 6.204480 4.514413 5.324639 5.392163 5.651254 4.740388 6.379389 2.802737 3.190712 1.099621 1.787555 2.088267 4.147087 3.933385 0.000000 2.714142 5.170169 5.717067 5.609027 6.812340 5.547985 5.726469 6.820706 5.626178 5.557210 5.806926 5.699959 5.707948 6.892471 1.543738 3.712710 3.144728 3.136961 2.618917 3.754937 2.611735 3.098061 0.000000 3.154688 5.486619 6.148672 6.239952 7.209574 5.871279 5.726792 6.832084 5.511036 5.424224 6.252369 6.341595 6.057930 7.303815 2.353051 4.251556 2.899564 2.594204 2.950417 4.596987 3.624026 2.751143 1.208463 0.000000 3.163644 5.495780 5.728009 5.479679 6.833916 5.451110 6.196742 7.253613 6.293076 5.944416 6.229183 6.003660 6.324631 7.283259 2.354345 4.539011 4.327553 4.263536 3.638160 4.268011 2.950254 4.296131 1.207724 2.099633 0.000000 4.948617 6.670609 7.918678 8.036945 8.799307 8.137144 6.798420 7.745368 6.031651 7.043262 6.624291 6.755241 5.833025 7.583345 3.368132 2.632663 1.096678 1.792996 2.079414 3.891625 4.186303 1.796629 4.212176 3.988408 5.379271 0.000000 5.411283 7.092645 8.177984 7.976345 9.052662 8.598457 7.697348 8.595657 7.111094 8.139013 6.676777 6.416121 5.983652 7.638149 3.248702 1.087817 2.857459 3.634141 2.165726 2.114639 3.150214 3.575483 4.710595 5.113119 5.598752 2.521867 0.000000 4.184107 6.150768 6.420922 5.788670 7.431155 6.601651 7.281984 8.228433 7.328720 7.446725 6.220533 5.563084 6.267747 7.247808 2.490630 3.470341 4.904279 5.272137 3.545477 2.431424 1.444339 5.176567 3.161220 4.338485 2.924435 5.613256 4.476128 0.000000 5.062627 6.828985 7.082130 6.356345 8.028424 7.372195 8.042172 8.934222 8.078419 8.304213 6.696868 5.920292 6.730975 7.669595 3.341701 3.721527 5.586060 6.026023 4.157232 2.473112 2.058357 5.940554 4.217318 5.372998 4.010979 6.149183 4.582132 1.094878 0.000000 3.525152 5.281935 5.414027 4.728055 6.407613 5.613693 6.501914 7.400910 6.674377 6.675237 5.407990 4.720169 5.606654 6.401469 2.826699 4.021304 5.196173 5.641197 3.951146 3.098823 2.089369 5.238482 3.168782 4.370626 2.828140 5.966145 5.026800 1.099982 1.800791 0.000000 4.669983 6.779726 6.942214 6.332975 7.987695 6.962289 7.839104 8.822123 7.924993 7.862112 7.038069 6.437496 7.127998 8.075446 2.812255 4.121043 5.266650 5.416297 3.997517 3.195295 2.093717 5.595365 3.121632 4.240913 2.586542 6.060995 5.150367 1.097685 1.798736 1.788957 0.000000 0.9956511 0.2867172 0.2739496 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. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 296 296 296 296 296 MxSgAt= 31 MxSgA2= 31. 1 open 1 1 1 -802.012558562430 -802.012558562 1 0.7995 6.119849102778e+02 -3.792161013044e+03 1.381128807793e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145543486 LenY= 3145454241 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. 0.7995 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9358 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 3145728000 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= 93 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Symmetry not used 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.75D-14 1.04D-09 XBig12= 3.51D+02 1.42D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.75D-14 1.04D-09 XBig12= 3.18D+01 7.56D-01. 93 vectors produced by pass 2 Test12= 2.75D-14 1.04D-09 XBig12= 1.17D+00 2.03D-01. 93 vectors produced by pass 3 Test12= 2.75D-14 1.04D-09 XBig12= 1.55D-02 1.66D-02. 93 vectors produced by pass 4 Test12= 2.75D-14 1.04D-09 XBig12= 2.37D-04 1.32D-03. 93 vectors produced by pass 5 Test12= 2.75D-14 1.04D-09 XBig12= 2.94D-06 1.85D-04. 93 vectors produced by pass 6 Test12= 2.75D-14 1.04D-09 XBig12= 2.40D-08 1.73D-05. 49 vectors produced by pass 7 Test12= 2.75D-14 1.04D-09 XBig12= 1.69D-10 1.01D-06. 8 vectors produced by pass 8 Test12= 2.75D-14 1.04D-09 XBig12= 1.30D-12 8.21D-08. 3 vectors produced by pass 9 Test12= 2.75D-14 1.04D-09 XBig12= 1.17D-14 7.55D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 711 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.772 0.582 144.091 -21.885 1.784 144.520 257.867 -1.789 163.352 -17.012 0.511 167.792 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 I C C H H H C H H H C H H H C C C H N N N H B H H H H C H H H 127 13 13 1 1 1 13 1 1 1 13 1 1 1 13 13 13 1 14 14 14 1 11 1 1 1 1 13 1 1 1 0.00034 0.20675 -0.01582 0.00153 0.00907 0.00155 -0.01577 0.00909 0.00153 0.00155 -0.01551 0.00157 0.00156 0.00923 -0.01982 -0.00503 -0.00383 0.00124 0.02863 0.00498 0.04419 0.00132 0.05307 -0.00586 -0.00574 0.00003 -0.00005 -0.00554 0.00008 0.00218 0.00172 0.30529 232.43124 -17.78145 6.85170 40.54217 6.90667 -17.73223 40.61751 6.84341 6.94238 -17.44097 7.02515 6.97105 41.27285 -22.27600 -5.65054 -4.31072 5.52906 9.25108 1.61059 14.27867 5.89057 76.12387 -26.19194 -25.66491 0.15060 -0.24446 -6.22293 0.37118 9.75234 7.67148 0.10893 82.93725 -6.34486 2.44486 14.46645 2.46447 -6.32730 14.49334 2.44190 2.47721 -6.22337 2.50675 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AuxInfo=1/0/N:17,28,16,15,23,20,19,21;3,7,11,2,1/E:;(1,2,3)/CRV:3.3,4.3,6.2;/rA:31nICCHHHCHHHCHHHC3C3CHNN2NHBHHHHCHHH/rB:s1;s2;s3;s3;s3;s2;s7;s7;s7;s2;s11;s11;s11;;;;s17;s15s16s17;s16;s15s20;s17;s15;s23;s23;s17;s16;s21;s28;s28;s28;/rC:-.8224,-.0467,-.4913;-3.0594,-.0109,.5334;-3.7386,-1.2667,.0353;-3.1989,-2.1739,.3446;-4.761,-1.3245,.4566;-3.8284,-1.2755,-1.0609;-3.7021,1.2625,.0314;-4.7226,1.351,.4518;-3.1368,2.1548,.3387;-3.7909,1.2708,-1.0649;-2.8058,-.0124,2.0241;-2.2589,-.9113,2.3453;-2.2345,.8721,2.343;-3.7731,.0016,2.5629;2.3531,-.0109,-.5176;3.3294,.7137,1.3223;2.404,2.4673,-.233;2.842,2.6854,-1.2156;2.7238,1.1147,.1674;3.3857,-.579,1.4084;2.7964,-1.0158,.2729;1.3122,2.582,-.2967;1.5398,-.1023,-1.8266;1.4335,.9099,-2.4781;1.4662,-1.1858,-2.355;2.8074,3.1636,.5121;3.7193,1.4019,2.0692;2.5768,-2.4258,.0495;3.0871,-2.9698,.8509;1.4981,-2.6403,.0703;2.9808,-2.7214,-.9274; Gaussian 16 3-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 87 C1[X(C8H18BIN3)] 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 0 275.8211699999999 AuxInfo=1/0/N:17,28,16,15,23,20,19,21;3,7,11,2,1/E:;(1,2,3)/CRV:3.3,4.3,6.2;/rA:31nICCHHHCHHHCHHHC3C3CHNN2NHBHHHHCHHH/rB:s1;s2;s3;s3;s3;s2;s7;s7;s7;s2;s11;s11;s11;;;;s17;s15s16s17;s16;s15s20;s17;s15;s23;s23;s17;s16;s21;s28;s28;s28;/rC:-.8224,-.0467,-.4913;-3.0594,-.0109,.5334;-3.7386,-1.2667,.0353;-3.1989,-2.1739,.3446;-4.761,-1.3245,.4566;-3.8284,-1.2755,-1.0609;-3.7021,1.2625,.0314;-4.7226,1.351,.4518;-3.1368,2.1548,.3387;-3.7909,1.2708,-1.0649;-2.8058,-.0124,2.0241;-2.2589,-.9113,2.3453;-2.2345,.8721,2.343;-3.7731,.0016,2.5629;2.3531,-.0109,-.5176;3.3294,.7137,1.3223;2.404,2.4673,-.233;2.842,2.6854,-1.2156;2.7238,1.1147,.1674;3.3857,-.579,1.4084;2.7964,-1.0158,.2729;1.3122,2.582,-.2967;1.5398,-.1023,-1.8266;1.4335,.9099,-2.4781;1.4662,-1.1858,-2.355;2.8074,3.1636,.5121;3.7193,1.4019,2.0692;2.5768,-2.4258,.0495;3.0871,-2.9698,.8509;1.4981,-2.6403,.0703;2.9808,-2.7214,-.9274; chk=1tay_tBuI_TS_2.chk Mem=24000MB 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 31 127 12 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 1 14 14 14 1 11 1 1 1 1 12 1 1 1 126.9004000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 14.0030740 14.0030740 14.0030740 1.0078250 11.0093053 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 5 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 1 2 2 2 1 3 1 1 1 1 0 1 1 1 5830.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 4.5500000 4.5500000 4.5500000 1.0000000 2.7500000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "1tay_tBuI_TS_2.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 761 A 674 A 674 1027 761 59 58 997.0567014327 31 31 31 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 -0.0219650212 0.000000 2.460706 0.000000 3.204649 1.512100 0.000000 3.297115 2.175693 1.100044 0.000000 4.247800 2.151088 1.107310 1.781666 0.000000 3.296949 2.175382 1.099924 1.782971 1.781906 0.000000 3.206170 1.512116 2.529403 3.487105 2.827496 2.765917 0.000000 4.249079 2.151228 2.827327 3.841616 2.675771 3.160133 1.107325 0.000000 3.300288 2.175835 3.487251 4.329171 3.841618 3.768845 1.100131 1.781563 0.000000 3.298003 2.175386 2.766173 3.768680 3.160946 2.546516 1.099931 1.781866 1.783130 0.000000 3.203421 1.512168 2.529578 2.765336 2.828749 3.486900 2.529767 2.829384 2.765383 3.487012 0.000000 3.294986 2.175915 2.766223 2.545633 3.162066 3.768038 3.487447 3.843600 3.768092 4.328753 1.100101 0.000000 3.297148 2.175950 3.487426 3.768485 3.842778 4.328857 2.765775 3.161724 2.544929 3.767629 1.100188 1.783608 0.000000 4.246982 2.151428 2.828195 3.159669 2.677938 3.842704 2.829020 2.679364 3.160440 3.843453 1.107369 1.781501 1.781385 0.000000 3.175808 5.513535 6.244326 6.020471 7.299673 6.332794 6.211886 7.270497 5.963382 6.300060 5.750988 5.502463 5.478008 6.857099 0.000000 4.594040 6.477968 7.452238 7.205059 8.388052 7.801952 7.170020 8.123989 6.697437 7.530483 6.217725 5.909010 5.658976 7.245124 2.205389 0.000000 4.098425 6.047923 7.193522 7.298408 8.135814 7.316847 6.229421 7.245984 5.578949 6.364034 6.195598 6.309155 5.540420 7.214805 2.495025 2.519994 0.000000 4.627938 6.719805 7.777481 7.908229 8.756871 7.759300 6.812127 7.860368 6.200277 6.783803 7.047842 7.185843 6.459352 8.077143 2.827827 3.250597 1.097735 0.000000 3.789239 5.903028 6.888485 6.776728 7.877559 7.081811 6.428982 7.455592 5.954599 6.632056 5.940850 5.803020 5.420033 7.013344 1.368793 1.364348 1.446425 2.096184 0.000000 4.647615 6.528964 7.287984 6.858000 8.235976 7.656718 7.451404 8.389565 7.152655 7.812975 6.247738 5.731463 5.879272 7.274513 2.257990 1.296787 3.596889 4.223436 2.201518 0.000000 3.823457 5.947068 6.544156 6.106508 7.565960 6.762661 6.890484 7.884758 6.727528 7.100047 5.954629 5.464575 5.758430 7.031196 1.353239 2.092101 3.541479 3.989625 2.134354 1.351874 0.000000 3.391912 5.150074 6.358778 6.586365 7.260392 6.472248 5.195397 6.204480 4.514413 5.324639 5.392163 5.651254 4.740388 6.379389 2.802737 3.190712 1.099621 1.787555 2.088267 4.147087 3.933385 0.000000 2.714142 5.170169 5.717067 5.609027 6.812340 5.547985 5.726469 6.820706 5.626178 5.557210 5.806926 5.699959 5.707948 6.892471 1.543738 3.712710 3.144728 3.136961 2.618917 3.754937 2.611735 3.098061 0.000000 3.154688 5.486619 6.148672 6.239952 7.209574 5.871279 5.726792 6.832084 5.511036 5.424224 6.252369 6.341595 6.057930 7.303815 2.353051 4.251556 2.899564 2.594204 2.950417 4.596987 3.624026 2.751143 1.208463 0.000000 3.163644 5.495780 5.728009 5.479679 6.833916 5.451110 6.196742 7.253613 6.293076 5.944416 6.229183 6.003660 6.324631 7.283259 2.354345 4.539011 4.327553 4.263536 3.638160 4.268011 2.950254 4.296131 1.207724 2.099633 0.000000 4.948617 6.670609 7.918678 8.036945 8.799307 8.137144 6.798420 7.745368 6.031651 7.043262 6.624291 6.755241 5.833025 7.583345 3.368132 2.632663 1.096678 1.792996 2.079414 3.891625 4.186303 1.796629 4.212176 3.988408 5.379271 0.000000 5.411283 7.092645 8.177984 7.976345 9.052662 8.598457 7.697348 8.595657 7.111094 8.139013 6.676777 6.416121 5.983652 7.638149 3.248702 1.087817 2.857459 3.634141 2.165726 2.114639 3.150214 3.575483 4.710595 5.113119 5.598752 2.521867 0.000000 4.184107 6.150768 6.420922 5.788670 7.431155 6.601651 7.281984 8.228433 7.328720 7.446725 6.220533 5.563084 6.267747 7.247808 2.490630 3.470341 4.904279 5.272137 3.545477 2.431424 1.444339 5.176567 3.161220 4.338485 2.924435 5.613256 4.476128 0.000000 5.062627 6.828985 7.082130 6.356345 8.028424 7.372195 8.042172 8.934222 8.078419 8.304213 6.696868 5.920292 6.730975 7.669595 3.341701 3.721527 5.586060 6.026023 4.157232 2.473112 2.058357 5.940554 4.217318 5.372998 4.010979 6.149183 4.582132 1.094878 0.000000 3.525152 5.281935 5.414027 4.728055 6.407613 5.613693 6.501914 7.400910 6.674377 6.675237 5.407990 4.720169 5.606654 6.401469 2.826699 4.021304 5.196173 5.641197 3.951146 3.098823 2.089369 5.238482 3.168782 4.370626 2.828140 5.966145 5.026800 1.099982 1.800791 0.000000 4.669983 6.779726 6.942214 6.332975 7.987695 6.962289 7.839104 8.822123 7.924993 7.862112 7.038069 6.437496 7.127998 8.075446 2.812255 4.121043 5.266650 5.416297 3.997517 3.195295 2.093717 5.595365 3.121632 4.240913 2.586542 6.060995 5.150367 1.097685 1.798736 1.788957 0.000000 C8H18BIN3(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 0 275.8211699999999 AuxInfo=1/0/N:17,28,16,15,23,20,19,21;3,7,11,2,1/E:;(1,2,3)/CRV:3.3,4.3,6.2;/rA:31nICCHHHCHHHCHHHC3C3CHNN2NHBHHHHCHHH/rB:s1;s2;s3;s3;s3;s2;s7;s7;s7;s2;s11;s11;s11;;;;s17;s15s16s17;s16;s15s20;s17;s15;s23;s23;s17;s16;s21;s28;s28;s28;/rC:-.8231,-.016,-.4934;-3.0595,.0012,.5328;-3.7493,-1.2299,-.0103;-3.2171,-2.1523,.2656;-4.7721,-1.2946,.409;-3.8392,-1.1982,-1.1061;-3.6916,1.2973,.0777;-4.7114,1.3789,.5015;-3.1189,2.1731,.417;-3.7805,1.3461,-1.0176;-2.8058,-.0567,2.0224;-2.2664,-.9712,2.3104;-2.2271,.8109,2.3729;-3.7729,-.0541,2.5617;2.3526,-.0057,-.5197;3.3352,.6434,1.345;2.4243,2.46,-.1452;2.864,2.71,-1.1195;2.7328,1.0911,.2056;3.3807,-.652,1.384;2.7876,-1.0424,.2335;1.3335,2.586,-.2043;1.5385,-.0427,-1.8308;1.4406,.9934,-2.445;1.4558,-1.1057,-2.3982;2.8335,3.1254,.6245;3.7309,1.3007,2.1161;2.5562,-2.4414,-.0409;3.0621,-3.0185,.7401;1.4758,-2.6475,-.0274;2.9577,-2.7047,-1.028; 0.9956511 0.2867172 0.2739496 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= 744 744 744 744 744 MxSgAt= 31 MxSgA2= 31. 1 open 1 1 1 -802.304347560979 -802.368850541667 -0.064502980688 -802.569041195384 -0.200190653717 -802.569671013179 -0.000629817795 -802.569732741613 -0.000061728435 -802.569742909307 -0.000010167694 -802.569743408796 -0.000000499489 -802.569743559599 -0.000000150803 -802.569743599128 -0.000000039529 -802.569743618540 -0.000000019412 -802.569743626711 -0.000000008171 -802.569743630078 -0.000000003367 -802.569743631518 -0.000000001440 -802.569743631846 -0.000000000328 -802.569743631916 -0.000000000070 -802.569743631970 -0.000000000053 -802.569743631957 0.000000000013 -802.569743632 17 0.8007 6.153662897831e+02 -3.796620851998e+03 1.381650082171e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3144553290 LenY= 3143973408 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. 0.8007 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 I C C H H H C H H H C H H H C C C H N N N H B H H H H C H H H 127 13 13 1 1 1 13 1 1 1 13 1 1 1 13 13 13 1 14 14 14 1 11 1 1 1 1 13 1 1 1 0.00123 0.12736 -0.01048 0.00161 0.00976 0.00162 -0.01046 0.00976 0.00161 0.00162 -0.01024 0.00165 0.00163 0.00994 -0.01733 -0.00318 -0.00251 0.00121 0.01311 0.00178 0.02152 0.00128 0.01964 -0.00628 -0.00615 0.00003 -0.00006 -0.00372 0.00009 0.00225 0.00175 1.10518 143.17683 -11.77982 7.20196 43.62043 7.22997 -11.76012 43.64212 7.17852 7.25911 -11.51007 7.35489 7.28810 44.41495 -19.48718 -3.57571 -2.82016 5.42921 4.23696 0.57669 6.95209 5.71153 28.16798 -28.06214 -27.48559 0.15642 -0.28434 -4.17649 0.38043 10.04490 7.81055 0.39436 51.08905 -4.20333 2.56984 15.56485 2.57983 -4.19630 15.57260 2.56147 2.59023 -4.10708 2.62441 2.60058 15.84836 -6.95351 -1.27590 -1.00630 1.93728 1.51185 0.20578 2.48068 2.03802 10.05103 -10.01327 -9.80754 0.05581 -0.10146 -1.49028 0.13575 3.58427 2.78700 0.36865 47.75865 -3.92933 2.40231 14.55021 2.41166 -3.92275 14.55745 2.39450 2.42138 -3.83935 2.45333 2.43105 14.81523 -6.50022 -1.19273 -0.94070 1.81099 1.41330 0.19236 2.31897 1.90516 9.39583 -9.36052 -9.16821 0.05218 -0.09484 -1.39313 0.12690 3.35062 2.60532 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 -0.060340 0.435030 0.000027 -0.003736 0.002722 -0.001129 -0.001063 0.002245 -0.003917 -0.001431 -0.008780 -0.002053 -0.001950 -0.001766 -0.009085 -0.008986 -0.002135 -0.001859 0.130441 0.036965 0.204905 -0.001637 0.153781 -0.000440 -0.000686 -0.001309 -0.001007 -0.002646 -0.001729 -0.001583 -0.002156 0.042021 -0.294998 0.006022 0.008276 0.000942 -0.000707 0.007695 0.001625 0.008634 0.000438 -0.007392 -0.003022 -0.003806 -0.004720 -0.023350 0.004485 0.003910 0.003861 -0.101595 -0.032486 -0.160031 0.003518 -0.107687 0.004363 0.005950 0.002706 0.000335 0.004705 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2.05626 2.06025 2.07249 2.09522 2.10320 2.11076 2.14598 2.18251 2.19205 2.20923 2.20965 2.23512 2.25699 2.29234 2.30244 2.31223 2.31435 2.33746 2.34805 2.38275 2.43963 2.46691 2.47483 2.48405 2.49430 2.49542 2.49729 2.50810 2.51052 2.51708 2.53734 2.58975 2.59134 2.59689 2.60602 2.62323 2.62546 2.63561 2.64458 2.66217 2.67942 2.69946 2.71268 2.72373 2.72705 2.73462 2.74820 2.79064 2.80555 2.80651 2.81778 2.82714 2.83887 2.85092 2.86305 2.86349 2.86694 2.88112 2.88581 2.90958 2.91373 2.91578 2.92197 2.93009 2.95678 2.95992 2.97104 2.97273 2.98213 2.99510 3.00034 3.00255 3.01238 3.01715 3.02298 3.03440 3.04700 3.05111 3.06643 3.07418 3.08509 3.08563 3.09357 3.10751 3.11970 3.12260 3.13023 3.13925 3.15551 3.16189 3.16652 3.17695 3.18565 3.19421 3.19618 3.21430 3.21745 3.22652 3.24055 3.24321 3.24761 3.25618 3.26448 3.27381 3.29325 3.30899 3.31485 3.32794 3.35493 3.35742 3.35823 3.36720 3.37672 3.38537 3.38605 3.38980 3.39474 3.39551 3.40031 3.40714 3.41817 3.42322 3.43524 3.44112 3.46232 3.47883 3.50191 3.51824 3.52085 3.52299 3.53528 3.54574 3.54654 3.55253 3.55432 3.56387 3.56847 3.57759 3.57926 3.58215 3.59252 3.60294 3.60657 3.61144 3.63831 3.64694 3.65114 3.66130 3.67307 3.68652 3.70860 3.71764 3.72723 3.74311 3.74365 3.76700 3.77480 3.78670 3.78872 3.79058 3.79614 3.81356 3.81481 3.81524 3.83669 3.84257 3.87087 3.88687 3.89914 3.91783 3.92632 3.93392 3.93886 3.94320 3.94701 3.95734 3.96277 3.96582 3.97039 3.98115 3.99291 4.00934 4.01061 4.02895 4.03347 4.03582 4.06283 4.06564 4.07034 4.08464 4.09950 4.10827 4.10961 4.11272 4.12628 4.13226 4.13347 4.13508 4.14386 4.15864 4.17700 4.18674 4.19495 4.19792 4.20457 4.21029 4.21381 4.21989 4.22017 4.24616 4.25865 4.27289 4.28070 4.28173 4.28388 4.28697 4.29690 4.30819 4.32921 4.32981 4.33291 4.36597 4.38227 4.40409 4.41072 4.41775 4.44814 4.46254 4.46594 4.47330 4.47515 4.47866 4.49886 4.53520 4.57544 4.57954 4.59533 4.61780 4.65670 4.65845 4.67651 4.68475 4.70558 4.71654 4.71875 4.71916 4.72083 4.74245 4.76301 4.77027 4.77941 4.78348 4.78641 4.79162 4.81898 4.83760 4.85483 4.86356 4.86450 4.89017 4.90158 4.91514 4.91541 4.92134 4.94623 4.97070 4.97544 4.97950 4.99047 5.00328 5.00439 5.03745 5.07225 5.09095 5.10272 5.11860 5.13411 5.15895 5.16489 5.16922 5.17087 5.19397 5.19441 5.22160 5.23888 5.25206 5.26369 5.27006 5.27104 5.28769 5.29058 5.29707 5.30050 5.30118 5.31113 5.34358 5.34816 5.36889 5.37657 5.39232 5.40032 5.40754 5.41571 5.42044 5.42122 5.42233 5.44168 5.44363 5.44413 5.46224 5.46329 5.46347 5.47921 5.50517 5.52287 5.54544 5.58159 5.59539 5.59653 5.59993 5.63305 5.63361 5.65318 5.66052 5.66913 5.69064 5.72307 5.73181 5.74970 5.75010 5.76539 5.78155 5.81613 5.81761 5.82086 5.83965 5.90804 5.99104 6.04904 6.06744 6.16917 6.23471 6.38088 6.65942 7.12139 15.85254 22.78766 23.28629 23.60410 23.65246 23.65365 23.73201 23.77048 23.86716 32.27060 33.07593 33.20673 34.91804 34.92255 35.25248 43.32600 119.86888 2-A. 2.4405 1.6678 2.6301 3.9566 -92.3660 -91.5710 -110.2851 6.2293 0.9570 3.4775 5.7080 6.5031 -12.2111 6.2293 0.9570 3.4775 -34.3750 0.9613 3.3938 24.6013 22.3587 1.5645 -17.8613 8.7142 0.0242 14.1083 -4190.6217 -895.6444 -797.2072 87.0501 33.8539 6.4361 2.0503 79.4939 17.7605 -788.5776 -834.4652 -284.1216 53.1942 21.1313 32.8545 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-NODO01 CECILIA 2025-07-03T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-802.5697436 S2=0.800714 S2-1=0. S2A=0.750561 RMSD=3.484e-09 Dipole=0.9542536,0.701314,1.0103231 Quadrupole=4.1660711,5.0819098,-9.2479809,4.6469538,0.5267363,2.0781485 PG=C01 [X(C8H18B1I1N3)] 0 -0.8224290829 -0.0467487979 -0.4912579544 0 -3.0593728344 -0.0108968905 0.5333742274 0 -3.7386456515 -1.2666659321 0.035298251 0 -3.1988787005 -2.1738934327 0.3446325508 0 -4.7610438543 -1.3245180169 0.4565945532 0 -3.8283523442 -1.2754771302 -1.0609262279 0 -3.7020644298 1.2624697614 0.031399638 0 -4.7226358469 1.350973396 0.4518387931 0 -3.1367666059 2.1548276014 0.3386843512 0 -3.7909170934 1.2707607663 -1.0649057092 0 -2.8057573762 -0.0124466694 2.024122129 0 -2.2588890781 -0.911340225 2.3452887381 0 -2.2345133076 0.8720993514 2.3429826086 0 -3.7731039211 0.0016414614 2.5629243777 0 2.3530674875 -0.0109078471 -0.5176071495 0 3.3294065582 0.7137482392 1.3223321198 0 2.4040101861 2.4673076675 -0.2329951712 0 2.8420268257 2.6854381566 -1.2156362871 0 2.7237799997 1.1146841658 0.1673813882 0 3.3857036278 -0.578953675 1.4084006942 0 2.7963838138 -1.0158244641 0.2728791454 0 1.3122459357 2.5820115378 -0.2967097029 0 1.5398493423 -0.102319015 -1.8265938679 0 1.4335465745 0.9099460195 -2.4780562388 0 1.4661724621 -1.1858224536 -2.3549786527 0 2.8073966067 3.1636252865 0.5120714553 0 3.719343821 1.4019021751 2.069151302 0 2.5767714269 -2.4257806593 0.0494746667 0 3.0870770249 -2.9698403716 0.8509384385 0 1.4981097469 -2.6402934348 0.0702776276 0 2.9808276867 -2.7214015709 -0.9273870941