Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 19-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 29 29 62 63 292 (5D, 7F) def2SVP 81 81 C1[X(C10H14BIN3)] C1[X(C10H14BIN3)] UwB97XD def2SVP FTS #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint gfinput 299.84256999999985 0 2 AuxInfo=1/0/N:6,5,7,4,2,3;15,26,14,13,21,1,18,17,19/E:(2,3)(4,5);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;3.3,4.3,5.4,7.2/rA:29nIC3C2C3C3C3C3HHHHHC3C3CHNN2NHB4HHHHCHHH/rB:;s2;s3;s4;s5;s2s6;s2;s4;s5;s6;s7;;;;s15;s13s14s15;s14;s13s18;s15;s1s13;s21;s21;s14;s15;s19;s26;s26;s26;/rC:-1.0985,-.1088,-.9072;-4.4827,.0307,-.5595;-3.3773,-.533,.0575;-3.475,-1.319,1.1946;-4.7433,-1.5474,1.7387;-5.8746,-.9913,1.1398;-5.7456,-.205,-.0061;-4.3747,.6432,-1.4584;-2.585,-1.7542,1.6567;-4.8465,-2.1652,2.6347;-6.8631,-1.1733,1.5676;-6.6333,.2275,-.4754;1.7911,.9232,-.708;2.2199,2.2288,1.0227;.8637,3.3484,-.5542;1.3841,3.8874,-1.3181;1.6218,2.1622,-.1967;2.8032,1.1122,1.3238;2.5489,.3186,.2384;-.1011,3.0596,-.9158;1.0824,.3654,-1.9974;.8163,1.2374,-2.7962;1.4531,-.706,-2.4063;2.2101,3.0934,1.653;.7496,3.972,.3077;3.0498,-1.0576,.1114;2.2232,-1.7361,.0752;3.624,-1.1467,-.787;3.6668,-1.2917,.9537; /usr/local/CompChem/Gaussian/g16/g16 Output=1tay_PhI_TS.log chk=1tay_PhI_TS.chk Mem=24000MB NProc=16 #p wB97xD/Def2SVP opt=(ts,noeigentest,calcfc) freq SCF=(XQC) gfprint g 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,71=2,74=-58,140=1/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 coments 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 127 12 12 12 12 12 12 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 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 0 0 0 0 1 1 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 (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 1 1 2 2 2 3 4 4 5 5 6 6 7 13 13 13 14 14 14 15 15 15 15 18 19 21 21 26 26 26 3 21 3 7 8 4 5 9 6 10 7 11 12 17 19 21 17 18 24 16 17 20 25 19 26 22 23 27 28 29 2.5106 2.4839 1.3857 1.3988 1.0931 1.3858 1.3989 1.0932 1.3957 1.0933 1.3957 1.0924 1.0933 1.351 1.3548 1.5735 1.3598 1.2952 1.07 1.07 1.4524 1.07 1.07 1.3685 1.47 1.2121 1.2053 1.07 1.07 1.07 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 7 1 1 2 3 3 5 4 4 6 5 5 7 2 2 6 17 17 19 17 17 18 16 16 16 17 17 20 13 13 14 14 13 13 18 1 1 1 13 13 22 19 19 19 27 27 28 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 13 13 13 14 14 14 15 15 15 15 15 15 17 17 17 18 19 19 19 21 21 21 21 21 21 26 26 26 26 26 26 7 8 8 2 4 4 5 9 9 6 10 10 7 11 11 6 12 12 19 21 21 18 24 24 17 20 25 20 25 25 14 15 15 19 18 26 26 13 22 23 22 23 23 27 28 29 28 29 29 118.3949 121.0112 120.5937 118.9637 118.3654 122.6698 118.4047 121.0174 120.5777 120.1989 119.7806 120.0204 120.1212 119.9397 119.939 120.2104 119.773 120.0165 102.417 125.3628 131.7707 111.3654 124.3173 124.3173 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 109.2175 136.1563 114.2265 103.4072 113.5289 123.2356 123.2356 95.9394 103.5249 104.4346 112.5743 117.038 118.9112 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A50 A51 3 3 1 1 21 21 25 25 -1 -2 180.4272 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 184.1109 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 2 2 2 4 4 4 7 7 8 8 3 3 8 8 1 1 2 2 3 3 9 9 4 4 10 10 5 5 11 11 19 19 21 21 17 17 21 21 17 17 17 19 19 19 18 18 24 24 17 24 16 16 20 20 25 25 14 14 13 13 13 18 18 18 3 3 3 3 3 3 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 19 19 19 19 19 19 21 21 21 21 21 21 3 3 3 3 7 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 17 17 17 17 19 19 19 19 21 21 21 21 21 21 17 17 17 17 18 18 17 17 17 17 17 17 19 19 26 26 26 26 26 26 13 22 23 13 22 23 1 4 1 4 6 12 6 12 5 9 5 9 6 10 6 10 7 11 7 11 2 12 2 12 14 15 14 15 18 26 18 26 1 22 23 1 22 23 13 15 13 15 19 19 13 14 13 14 13 14 13 26 27 28 29 27 28 29 126.1953 11.1933 -113.2602 -53.9554 -168.9574 66.5891 -179.5221 0.1065 0.6329 -179.7386 -0.0153 -179.9097 179.8304 -0.064 179.5132 -0.6482 -0.1175 179.7211 0.0374 179.9206 -179.802 0.0812 0.0492 179.927 -179.8338 0.0441 -0.0604 179.8337 -179.9383 -0.0441 -2.4267 -174.435 170.6359 -1.3724 2.4668 -177.5332 -169.9439 10.0561 -78.5531 28.7779 171.9068 92.3467 -160.3223 -17.1934 1.7135 175.6514 -178.2865 -4.3486 -0.1458 179.8542 -80.3462 107.9309 39.6538 -132.0691 159.6538 -12.0691 -1.508 178.492 -63.2099 56.7901 176.7901 116.7901 -123.2099 -3.2099 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 308 A 292 A 515 308 1089.1962749134 29 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 44 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.03070 0.00015 0.00058 0.00110 0.00579 0.00729 0.00976 0.01061 0.01194 0.01259 0.01391 0.01715 0.01859 0.02071 0.02308 0.02362 0.02545 0.02741 0.02796 0.03008 0.03040 0.03797 0.04192 0.04974 0.05525 0.05999 0.06011 0.06068 0.06102 0.06235 0.06311 0.06733 0.10829 0.11064 0.11398 0.11530 0.12138 0.12252 0.12954 0.13736 0.13780 0.14914 0.16303 0.16994 0.17926 0.18096 0.18750 0.18999 0.19430 0.19916 0.21129 0.23032 0.23450 0.24229 0.25076 0.28485 0.29557 0.33401 0.35978 0.36055 0.36185 0.36241 0.36280 0.36474 0.40593 0.41021 0.41079 0.41095 0.41165 0.41416 0.41765 0.42418 0.42518 0.42845 0.44006 0.48438 0.48515 0.49387 0.52303 0.52631 0.65827 2.225997164e-13 0.00000000e+00 Linear search 1 2 0.00119532 0.00000071 0.00000042 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 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 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 4.70845 4.70466 2.61906 2.64337 2.06586 2.61898 2.64312 2.06547 2.63737 2.06580 2.63716 2.06419 2.06592 2.57004 2.53863 2.96588 2.57943 2.45201 2.05543 2.07294 2.74052 2.07677 2.07175 2.55204 2.73711 2.28698 2.28528 2.07688 2.07276 2.06851 2.06690 2.11306 2.10323 2.06949 2.07312 2.14058 2.06626 2.11238 2.10455 2.09846 2.08982 2.09491 2.09644 2.09340 2.09335 2.09773 2.09042 2.09503 1.81063 2.23044 2.23987 1.94309 2.16088 2.17920 1.92133 1.90348 1.91541 1.90728 1.89894 1.91740 1.87672 2.18127 2.22202 1.81931 1.97486 2.19921 2.10577 1.69306 1.81240 1.81921 1.99815 2.00162 2.07049 1.91033 1.92097 1.87397 1.90534 1.92636 1.92673 3.18021 3.22378 -0.35174 -2.40677 1.71369 2.79305 0.73802 -1.42470 3.13817 -0.00087 -0.00452 3.13963 0.00031 3.14105 -3.14020 0.00055 -3.13829 0.00419 0.00075 -3.13996 -0.00006 -3.14106 3.14066 -0.00034 -0.00048 -3.14120 3.14052 -0.00021 0.00035 -3.14039 3.14108 0.00033 -0.01675 -3.07801 3.05712 -0.00414 0.01687 3.07055 -3.05650 -0.00281 -1.49276 0.40465 2.88428 1.56493 -2.82084 -0.34122 0.01199 3.07082 -3.13394 -0.07512 -0.00157 -3.13877 -1.07174 2.16622 1.01836 -2.02687 3.11189 0.06666 -0.00989 -3.06883 -1.06408 1.02999 3.12780 1.98354 -2.20558 -0.10776 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00019 -0.00016 -0.00017 -0.00018 -0.00016 -0.00017 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00023 0.00023 0.00023 0.00023 0.00023 0.00024 -0.00000 0.00000 -0.00004 -0.00005 -0.00004 -0.00004 -0.00006 -0.00005 0.00001 -0.00003 -0.00000 0.00000 0.00000 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 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00022 -0.00003 0.00164 0.00159 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1.91740 1.87673 2.18128 2.22200 1.81931 1.97486 2.19919 2.10579 1.69306 1.81242 1.81919 1.99815 2.00163 2.07048 1.91032 1.92096 1.87398 1.90534 1.92636 1.92673 3.18043 3.22375 -0.35011 -2.40518 1.71532 2.79481 0.73974 -1.42295 3.13822 -0.00090 -0.00446 3.13960 0.00032 3.14106 -3.14019 0.00055 -3.13834 0.00413 0.00078 -3.13994 -0.00007 -3.14107 3.14065 -0.00034 -0.00048 -3.14120 3.14052 -0.00021 0.00035 -3.14039 3.14107 0.00034 -0.01675 -3.07800 3.05712 -0.00413 0.01687 3.07055 -3.05650 -0.00282 -1.49295 0.40449 2.88410 1.56474 -2.82100 -0.34139 0.01199 3.07081 -3.13394 -0.07512 -0.00157 -3.13877 -1.07151 2.16645 1.01858 -2.02664 3.11212 0.06690 -0.00989 -3.06882 -1.06411 1.02994 3.12776 1.98350 -2.20563 -0.10782 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.004492 0.001195 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.476694e-09 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 1 1 2 2 2 3 4 4 5 5 6 6 7 13 13 13 14 14 14 15 15 15 15 18 19 21 21 26 26 26 3 21 3 7 8 4 5 9 6 10 7 11 12 17 19 21 17 18 24 16 17 20 25 19 26 22 23 27 28 29 2.4916 2.4896 1.3859 1.3988 1.0932 1.3859 1.3987 1.093 1.3956 1.0932 1.3955 1.0923 1.0932 1.36 1.3434 1.5695 1.365 1.2975 1.0877 1.097 1.4502 1.099 1.0963 1.3505 1.4484 1.2102 1.2093 1.099 1.0969 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 7 1 1 2 3 3 5 4 4 6 5 5 7 2 2 6 17 17 19 17 17 18 16 16 16 17 17 20 13 13 14 14 13 13 18 1 1 1 13 13 22 19 19 19 27 27 28 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 13 13 13 14 14 14 15 15 15 15 15 15 17 17 17 18 19 19 19 21 21 21 21 21 21 26 26 26 26 26 26 7 8 8 2 4 4 5 9 9 6 10 10 7 11 11 6 12 12 19 21 21 18 24 24 17 20 25 20 25 25 14 15 15 19 18 26 26 13 22 23 22 23 23 27 28 29 28 29 29 118.4245 121.0694 120.506 118.5728 118.7809 122.6461 118.388 121.0304 120.5815 120.2327 119.7381 120.0292 120.1174 119.9428 119.9399 120.1913 119.7722 120.0365 103.7413 127.7948 128.3352 111.3308 123.8095 124.8592 110.0843 109.0612 109.7447 109.2789 108.801 109.859 107.5279 124.9777 127.3126 104.2389 113.1511 126.0055 120.6518 97.0051 103.8428 104.2328 114.4857 114.6845 118.6305 109.4537 110.0634 107.3706 109.1679 110.3721 110.3936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A50 3 1 21 25 -1 182.2127 -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 2 2 2 4 4 4 7 7 8 8 3 3 8 8 1 1 2 2 3 3 9 9 4 4 10 10 5 5 11 11 19 19 21 21 17 17 21 21 17 17 17 19 19 19 18 18 24 24 17 24 16 16 20 20 25 25 14 14 13 13 13 18 18 3 3 3 3 3 3 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 19 19 19 19 19 21 21 21 21 21 21 3 3 3 3 7 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 17 17 17 17 19 19 19 19 21 21 21 21 21 21 17 17 17 17 18 18 17 17 17 17 17 17 19 19 26 26 26 26 26 13 22 23 13 22 23 1 4 1 4 6 12 6 12 5 9 5 9 6 10 6 10 7 11 7 11 2 12 2 12 14 15 14 15 18 26 18 26 1 22 23 1 22 23 13 15 13 15 19 19 13 14 13 14 13 14 13 26 27 28 29 27 28 -20.1534 -137.8979 98.1873 160.0301 42.2855 -81.6292 179.8037 -0.0501 -0.2589 179.8873 0.0177 179.9692 -179.92 0.0314 -179.8106 0.2399 0.0429 -179.9066 -0.0033 -179.9693 179.9464 -0.0195 -0.0273 -179.9778 179.9385 -0.0119 0.0199 -179.9314 179.9704 0.0191 -0.9598 -176.3567 175.1598 -0.2371 0.9665 175.9298 -175.1244 -0.1611 -85.5289 23.1849 165.257 89.6638 -161.6224 -19.5503 0.6872 175.9448 -179.5617 -4.3042 -0.0902 -179.8381 -61.4064 124.1151 58.3475 -116.1311 178.2982 3.8196 -0.5664 -175.8309 -60.967 59.0141 179.2098 113.6487 -126.3702 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0182686171 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299.84256999999985 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3.168897 4.318004 2.910047 4.478959 5.611510 0.000000 3.529682 5.525807 5.305712 6.426541 7.574113 7.748512 6.831135 4.925843 6.586542 8.491475 8.767350 7.281755 2.818423 4.028563 5.192565 5.632786 3.945261 3.107133 2.089522 5.232193 3.157723 4.367109 2.834226 5.036854 5.962379 1.099036 0.000000 4.599777 7.152246 6.749504 7.755058 9.005704 9.332496 8.495314 6.606743 7.720405 9.851924 10.379849 9.007487 2.815116 4.114653 5.264829 5.410887 3.991995 3.185447 2.095479 5.593484 3.138217 4.205304 2.559127 5.142412 6.056351 1.096856 1.789576 0.000000 5.079566 6.945606 6.892429 8.093561 9.215244 9.275685 8.231353 6.174282 8.293536 10.173737 10.271079 8.538292 3.334921 3.718990 5.583226 6.021448 4.150737 2.469346 2.059793 5.933797 4.225346 5.349191 3.994986 4.580201 6.144171 1.094610 1.801007 1.799451 0.000000 C10H14BIN3(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 0 299.84256999999985 AuxInfo=1/0/N:15,26,6,5,7,4,2,14,3,13,21,1,18,17,19/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,12.2,13.2/rA:29nI2C3C3C3C3C3C3HHHHHC3C3CHNN2NHB4HHHHCHHH/rB:;s1s2;s3;s4;s5;s2s6;s2;s4;s5;s6;s7;;;;s15;s13s14s15;s14;s13s18;s15;s1s13;s21;s21;s14;s15;s19;s26;s26;s26;/rC:-.2899,-.5366,.4626;-2.9168,1.3493,-.5248;-2.6528,.0819,-.0299;-3.649,-.854,.1985;-4.9721,-.4995,-.0846;-5.2679,.7694,-.5846;-4.244,1.6918,-.8041;-2.1108,2.0683,-.6936;-3.411,-1.8459,.5911;-5.7754,-1.2206,.0878;-6.3029,1.0414,-.8037;-4.4773,2.6858,-1.1948;2.7857,-.2705,.1722;3.6917,.833,-1.4988;2.7777,-1.4607,-2.0182;3.252,-2.3799,-1.6531;3.1082,-.3497,-1.1467;3.769,1.641,-.4865;3.2167,.9494,.5335;1.6876,-1.5999,-2.031;2.0023,-1.3214,1.0354;2.0377,-2.4515,.6039;2.0836,-1.1546,2.2304;4.047,1.0575,-2.502;3.1362,-1.2353,-3.0294;3.0388,1.5652,1.8323;1.9654,1.6709,2.0433;3.4991,.9434,2.6098;3.5187,2.5484,1.7964; 0.9459489 0.1935410 0.1893056 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= 303 303 303 303 303 MxSgAt= 29 MxSgA2= 29. 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= 303 303 303 303 303 MxSgAt= 29 MxSgA2= 29. 1 0.7885 Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8755 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. 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= 87 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 87 NMatS0= 87 NMatT0= 0 NMatD0= 87 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 84 vectors produced by pass 0 Test12= 3.19D-14 1.11D-09 XBig12= 1.74D-01 1.58D-01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 3.19D-14 1.11D-09 XBig12= 2.60D-02 4.52D-02. 84 vectors produced by pass 2 Test12= 3.19D-14 1.11D-09 XBig12= 1.45D-03 8.18D-03. 84 vectors produced by pass 3 Test12= 3.19D-14 1.11D-09 XBig12= 2.76D-05 1.21D-03. 84 vectors produced by pass 4 Test12= 3.19D-14 1.11D-09 XBig12= 4.09D-07 1.02D-04. 84 vectors produced by pass 5 Test12= 3.19D-14 1.11D-09 XBig12= 4.25D-09 8.21D-06. 84 vectors produced by pass 6 Test12= 3.19D-14 1.11D-09 XBig12= 4.63D-11 8.99D-07. 57 vectors produced by pass 7 Test12= 3.19D-14 1.11D-09 XBig12= 4.29D-13 1.16D-07. 19 vectors produced by pass 8 Test12= 3.19D-14 1.11D-09 XBig12= 3.79D-15 8.57D-09. 1 vectors produced by pass 9 Test12= 3.19D-14 1.11D-09 XBig12= 6.39D-17 1.19D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 665 with 90 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 257.041 -8.305 188.085 -16.106 -17.636 160.638 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 I C C C C C C H H H H H C C C H N N N H B H H H H C H H H 127 13 13 13 13 13 13 1 1 1 1 1 13 13 13 1 14 14 14 1 11 1 1 1 1 13 1 1 1 0.00045 -0.00404 0.49084 -0.00264 0.03733 -0.00876 0.03669 0.00588 0.00594 0.00144 0.00070 0.00142 -0.01360 -0.00319 -0.00191 0.00080 0.01544 0.00449 0.02350 0.00050 0.05742 -0.00411 -0.00344 0.00002 0.00009 -0.00239 0.00103 0.00066 0.00007 0.40598 -4.54331 551.79381 -2.96296 41.96940 -9.84779 41.24277 26.27355 26.56590 6.43668 3.14363 6.33382 -15.28946 -3.58281 -2.15275 3.58298 4.98858 1.45107 7.59365 2.21470 82.36494 -18.38551 -15.38681 0.07416 0.38714 -2.68463 4.60592 2.94512 0.29579 0.14486 -1.62117 196.89375 -1.05726 14.97573 -3.51394 14.71645 9.37505 9.47937 2.29677 1.12172 2.26006 -5.45566 -1.27843 -0.76815 1.27850 1.78005 0.51778 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0.7884 0.7884 0.7884 0.7884 0.7884 0.7883 0.7884 0.7884 0.7884 0.7884 0.7884 0.7881 0.7885 0.7883 0.7885 0.7884 0.7884 0.7882 0.7884 0.7884 0.7884 0.7884 0.7884 0.7884 0.7884 0.7884 0.7884 open 1 1 1 -875.704116001728 -875.704117260216 -0.000001258488 -875.704117368736 -0.000000108520 -875.704117372735 -0.000000004000 -875.704117373108 -0.000000000373 -875.704117373169 -0.000000000061 -875.704117373188 -0.000000000019 -875.704117373 7 0.7884 6.852048681749e+02 -4.145759685848e+03 1.496717848216e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145529336 LenY= 3145434031 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. 0.7884 (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 I C C C C C C H H H H H C C C H N N N H B H H H H C H H H 127 13 13 13 13 13 13 1 1 1 1 1 13 13 13 1 14 14 14 1 11 1 1 1 1 13 1 1 1 0.00047 -0.00277 0.48109 -0.00449 0.03556 -0.00850 0.03634 0.00575 0.00568 0.00138 0.00068 0.00141 -0.01330 -0.00252 -0.00209 0.00066 0.01648 0.00319 0.02526 0.00069 0.05882 -0.00418 -0.00394 -0.00005 0.00002 -0.00298 0.00117 0.00090 0.00005 0.42089 -3.11502 540.84119 -5.04549 39.97402 -9.55048 40.85806 25.68779 25.39905 6.15422 3.03989 6.30489 -14.95302 -2.83278 -2.34749 2.93291 5.32424 1.03006 8.16044 3.09872 84.37555 -18.67809 -17.59880 -0.22762 0.10384 -3.35226 5.21178 4.02864 0.20874 0.15018 -1.11152 192.98559 -1.80035 14.26372 -3.40785 14.57917 9.16604 9.06301 2.19598 1.08471 2.24974 -5.33561 -1.01081 -0.83764 1.04653 1.89982 0.36755 2.91185 1.10570 30.10729 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-5.754 2.257 3.497 -2.053 0.805 1.248 -1.919 0.753 1.166 6 C 13 0.3775 0.8828 -0.2796 -0.1091 0.3422 0.9333 0.9196 -0.3218 0.2255 -0.0281 0.0045 0.0237 -3.774 0.597 3.177 -1.347 0.213 1.134 -1.259 0.199 1.06 7 C 13 -0.0958 0.3411 0.9351 0.9945 -0.0071 0.1045 0.0423 0.94 -0.3385 -0.008 -0.0067 0.0147 -4.251 -3.57 7.821 -1.517 -1.274 2.791 -1.418 -1.191 2.609 8 H 1 -0.1028 0.3408 0.9345 0.8309 -0.4871 0.269 0.5468 0.8041 -0.2331 -0.0079 -0.0067 0.0146 -4.23 -3.574 7.804 -1.509 -1.275 2.785 -1.411 -1.192 2.603 9 H 1 -0.5081 0.7791 -0.3673 -0.1181 0.3594 0.9257 0.8532 0.5137 -0.0906 -0.0034 -0.0033 0.0067 -1.819 -1.781 3.599 -0.649 -0.635 1.284 -0.607 -0.594 1.201 10 H 1 -0.1065 0.3422 0.9336 0.9438 -0.2606 0.2032 0.3128 0.9028 -0.2952 -0.0018 5.0E-4 0.0014 -0.984 0.256 0.728 -0.351 0.091 0.26 -0.328 0.085 0.243 11 H 1 0.8986 0.4384 0.0178 -0.1707 0.3118 0.9347 -0.4043 0.8429 -0.355 -0.0034 -0.0034 0.0068 -1.816 -1.801 3.617 -0.648 -0.642 1.29 -0.606 -0.601 1.206 12 H 1 0.9822 0.0971 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1.31194 1.33772 1.34489 1.34833 1.36642 1.37114 1.38739 1.39976 1.48923 1.49740 1.52660 1.54009 1.54733 1.56166 1.56614 1.57381 1.58576 1.60309 1.62539 1.65642 1.71279 1.75082 1.75466 1.76073 1.77591 1.80317 1.80671 1.82590 1.83264 1.83674 1.84440 1.84747 1.85022 1.85271 1.86832 1.87394 1.87787 1.88781 1.89608 1.92665 1.94383 1.94588 1.95204 1.96171 1.98155 1.98403 2.02481 2.04558 2.04619 2.06152 2.07516 2.08004 2.09648 2.12000 2.15235 2.16337 2.16813 2.18188 2.18867 2.23537 2.23938 2.24542 2.26475 2.30915 2.36499 2.36613 2.37121 2.40393 2.40638 2.40935 2.41827 2.42842 2.43962 2.44946 2.46116 2.51370 2.53920 2.56190 2.58437 2.61098 2.62524 2.65715 2.66960 2.68911 2.71654 2.72580 2.74924 2.75722 2.79964 2.82078 2.82273 2.82625 2.84718 2.86878 2.89678 2.93110 2.96218 2.97802 2.98745 2.99462 3.00489 3.01455 3.08198 3.11980 3.14374 3.21218 3.25465 3.29666 3.40279 3.46252 3.54657 3.69669 18.94258 19.01652 19.55793 56.69715 -14.56321 -14.55159 -14.50712 -10.40312 -10.39301 -10.37152 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0.66525 0.66888 0.67270 0.70034 0.70637 0.70893 0.71602 0.71857 0.72345 0.72841 0.73397 0.73726 0.73974 0.74918 0.75566 0.75685 0.76556 0.77449 0.78124 0.79505 0.80195 0.81371 0.81429 0.83368 0.83583 0.84592 0.85235 0.85596 0.86141 0.87512 0.89524 0.90985 0.91898 0.93401 0.93901 0.95953 0.97012 0.98818 1.03153 1.05006 1.08157 1.10777 1.13737 1.16064 1.16941 1.17260 1.17990 1.23500 1.25847 1.26405 1.26908 1.29391 1.29752 1.32232 1.33852 1.34753 1.35219 1.36762 1.37227 1.38814 1.40215 1.49246 1.50327 1.52940 1.54223 1.56185 1.56893 1.57069 1.57679 1.58657 1.60628 1.62793 1.65747 1.71594 1.75435 1.75542 1.76371 1.77898 1.80726 1.80836 1.82768 1.83649 1.83766 1.84541 1.85129 1.85304 1.85614 1.86938 1.87923 1.88048 1.89042 1.89761 1.94198 1.94678 1.94855 1.95616 1.96458 1.98318 1.98551 2.03363 2.04629 2.04726 2.06187 2.07597 2.08080 2.09713 2.13301 2.15286 2.16442 2.16908 2.18335 2.18914 2.23626 2.24200 2.25088 2.27131 2.31043 2.36642 2.37208 2.37377 2.40599 2.41009 2.41210 2.42749 2.42992 2.44699 2.45207 2.46155 2.51463 2.53947 2.56350 2.58563 2.61304 2.62814 2.66019 2.67027 2.69053 2.72297 2.72941 2.75455 2.75767 2.80098 2.82158 2.82311 2.82813 2.84865 2.86930 2.89901 2.94808 2.96419 2.98127 2.98778 2.99516 3.00565 3.01527 3.08346 3.12545 3.14523 3.21541 3.25538 3.30144 3.40377 3.46305 3.54746 3.70088 18.94345 19.01745 19.55600 56.69736 2-A. 1.96464931e+00 4.80945201e-01 -1.25347367e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9936 1.2224 -3.1860 6.0483 -93.7379 -110.0723 -103.1058 -0.0324 -7.0634 5.9074 8.5674 -7.7670 -0.8005 -0.0324 -7.0634 5.9074 7.2500 -13.6522 -2.9165 -13.5211 -17.1304 -25.0886 54.3840 2.9558 -0.7281 29.6195 -6031.9744 -909.5559 -718.3066 0.3455 -74.1231 8.8250 26.3123 -106.4650 28.0221 -1196.9800 -1097.6296 -262.0594 9.9268 -1.4108 39.8963 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 2-A -875.7041174 0.788425 0. 0.750617 8.803E-9 6.945E-7 5.7597101,-0.8832788,-4.8764314,4.0423136,2.8046005,5.5616207 C01[X(C10H14B1I1N3)] 2.0291015 0.4305578 1.1660697 -0.000000459 0.000000216 -0.000000346 -0.000000292 -0.000000305 -0.000000577 0.000000562 0.000000322 0.000001550 0.000000109 0.000000380 -0.000000027 -0.000000211 0.000000482 0.000000781 -0.000000039 0.000000327 0.000000112 0.000000125 -0.000000054 -0.000000147 0.000000065 -0.000000287 -0.000000730 -0.000000316 0.000000838 0.000000840 -0.000000029 0.000000783 0.000000965 -0.000000007 0.000000067 0.000000189 0.000000017 -0.000000477 -0.000000497 -0.000001010 -0.000000260 -0.000001426 -0.000000164 0.000000068 -0.000000743 0.000000872 -0.000001042 0.000000950 0.000000303 -0.000000392 0.000000846 0.000001633 -0.000002034 0.000000698 -0.000000129 -0.000000346 -0.000000516 0.000000139 0.000000069 -0.000000455 0.000000738 -0.000000260 0.000001062 -0.000000318 0.000000886 0.000000815 -0.000000038 0.000000703 0.000000643 -0.000000512 0.000001066 -0.000000034 0.000000366 -0.000001203 -0.000000144 0.000000752 -0.000001124 0.000000927 -0.000000591 0.000000383 -0.000001151 -0.000000570 0.000000526 -0.000001185 -0.000000497 0.000000489 -0.000000918 -0.000000498 0.000000177 -0.000001482 299.84256999999985 AuxInfo=1/0/N:15,26,6,5,7,4,2,14,3,13,21,1,18,17,19/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,12.2,13.2/rA:29nI2C3C3C3C3C3C3HHHHHC3C3CHNN2NHB4HHHHCHHH/rB:;s1s2;s3;s4;s5;s2s6;s2;s4;s5;s6;s7;;;;s15;s13s14s15;s14;s13s18;s15;s1s13;s21;s21;s14;s15;s19;s26;s26;s26;/rC:-1.3192,.6651,-.7643;-3.437,-1.2537,1.0428;-3.4739,-.2231,.1168;-4.6598,.3336,-.3353;-5.8644,-.1685,.1677;-5.8581,-1.2054,1.1019;-4.6483,-1.7471,1.5385;-2.4864,-1.6751,1.3803;-4.6582,1.1449,-1.0677;-6.8129,.254,-.174;-6.8016,-1.5942,1.4913;-4.6449,-2.5601,2.2694;1.7367,1.1818,-.6687;2.8809,.971,1.196;1.4668,3.0475,.9623;1.7152,3.8529,.2602;2.0393,1.7954,.5066;3.1366,-.1101,.5256;2.4348,.0351,-.619;.374,2.9467,1.0208;.7282,1.6605,-1.7719;.5052,2.8499,-1.7655;.8395,1.0975,-2.8364;3.2835,1.2025,2.1796;1.8728,3.2817,1.9533;2.3964,-1.0284,-1.6016;1.375,-1.4286,-1.6681;2.6974,-.6442,-2.5839;3.0896,-1.8069,-1.2677; Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 81 C1[X(C10H14BIN3)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 299.84256999999985 AuxInfo=1/0/N:15,26,6,5,7,4,2,14,3,13,21,1,18,17,19/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,12.2,13.2/rA:29nI2C3C3C3C3C3C3HHHHHC3C3CHNN2NHB4HHHHCHHH/rB:;s1s2;s3;s4;s5;s2s6;s2;s4;s5;s6;s7;;;;s15;s13s14s15;s14;s13s18;s15;s1s13;s21;s21;s14;s15;s19;s26;s26;s26;/rC:-1.3192,.6651,-.7643;-3.437,-1.2537,1.0428;-3.4739,-.2231,.1168;-4.6598,.3336,-.3353;-5.8644,-.1685,.1678;-5.8581,-1.2054,1.1019;-4.6483,-1.7471,1.5385;-2.4864,-1.6751,1.3803;-4.6582,1.1449,-1.0677;-6.8129,.254,-.174;-6.8016,-1.5942,1.4913;-4.6449,-2.5601,2.2694;1.7367,1.1818,-.6687;2.8809,.971,1.196;1.4668,3.0475,.9623;1.7152,3.8529,.2602;2.0393,1.7954,.5066;3.1366,-.1101,.5256;2.4348,.0351,-.619;.374,2.9467,1.0208;.7282,1.6605,-1.7719;.5052,2.8499,-1.7655;.8395,1.0975,-2.8364;3.2835,1.2025,2.1796;1.8728,3.2817,1.9533;2.3964,-1.0284,-1.6016;1.375,-1.4286,-1.6681;2.6974,-.6442,-2.5839;3.0896,-1.8069,-1.2677; 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 29 127 12 12 12 12 12 12 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 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 0 0 0 0 1 1 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 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 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_PhI_TS.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 2 3 4 4 5 5 6 6 7 13 13 13 14 14 14 15 15 15 15 18 19 21 21 26 26 26 3 21 3 7 8 4 5 9 6 10 7 11 12 17 19 21 17 18 24 16 17 20 25 19 26 22 23 27 28 29 2.4916 2.4896 1.3859 1.3988 1.0932 1.3859 1.3987 1.093 1.3956 1.0932 1.3955 1.0923 1.0932 1.36 1.3434 1.5695 1.365 1.2975 1.0877 1.097 1.4502 1.099 1.0963 1.3505 1.4484 1.2102 1.2093 1.099 1.0969 1.0946 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 7 1 1 2 3 3 5 4 4 6 5 5 7 2 2 6 17 17 19 17 17 18 16 16 16 17 17 20 13 13 14 14 13 13 18 1 1 1 13 13 22 19 19 19 27 27 28 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 13 13 13 14 14 14 15 15 15 15 15 15 17 17 17 18 19 19 19 21 21 21 21 21 21 26 26 26 26 26 26 7 8 8 2 4 4 5 9 9 6 10 10 7 11 11 6 12 12 19 21 21 18 24 24 17 20 25 20 25 25 14 15 15 19 18 26 26 13 22 23 22 23 23 27 28 29 28 29 29 118.4245 121.0694 120.506 118.5728 118.7809 122.6461 118.388 121.0304 120.5815 120.2327 119.7381 120.0292 120.1174 119.9428 119.9399 120.1913 119.7722 120.0365 103.7413 127.7948 128.3352 111.3308 123.8095 124.8592 110.0843 109.0612 109.7447 109.2789 108.801 109.859 107.5279 124.9777 127.3126 104.2389 113.1511 126.0055 120.6518 97.0051 103.8428 104.2328 114.4857 114.6845 118.6305 109.4537 110.0634 107.3706 109.1679 110.3721 110.3936 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A50 A51 3 3 1 1 21 21 25 25 -1 -2 182.2127 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 184.709 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 2 2 2 4 4 4 7 7 8 8 3 3 8 8 1 1 2 2 3 3 9 9 4 4 10 10 5 5 11 11 19 19 21 21 17 17 21 21 17 17 17 19 19 19 18 18 24 24 17 24 16 16 20 20 25 25 14 14 13 13 13 18 18 18 3 3 3 3 3 3 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 19 19 19 19 19 19 21 21 21 21 21 21 3 3 3 3 7 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 17 17 17 17 19 19 19 19 21 21 21 21 21 21 17 17 17 17 18 18 17 17 17 17 17 17 19 19 26 26 26 26 26 26 13 22 23 13 22 23 1 4 1 4 6 12 6 12 5 9 5 9 6 10 6 10 7 11 7 11 2 12 2 12 14 15 14 15 18 26 18 26 1 22 23 1 22 23 13 15 13 15 19 19 13 14 13 14 13 14 13 26 27 28 29 27 28 29 -20.1534 -137.8979 98.1873 160.0301 42.2855 -81.6292 179.8037 -0.0501 -0.2589 179.8873 0.0177 179.9692 -179.92 0.0314 -179.8106 0.2399 0.0429 -179.9066 -0.0033 -179.9693 179.9464 -0.0195 -0.0273 -179.9778 179.9385 -0.0119 0.0199 -179.9314 179.9704 0.0191 -0.9598 -176.3567 175.1598 -0.2371 0.9665 175.9298 -175.1244 -0.1611 -85.5289 23.1849 165.257 89.6638 -161.6224 -19.5503 0.6872 175.9448 -179.5617 -4.3042 -0.0902 -179.8381 -61.4064 124.1151 58.3475 -116.1311 178.2982 3.8196 -0.5664 -175.8309 -60.967 59.0141 179.2098 113.6487 -126.3702 -6.1744 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.02977 0.00015 0.00050 0.00127 0.00498 0.00694 0.00898 0.01015 0.01066 0.01152 0.01293 0.01715 0.01860 0.02063 0.02356 0.02364 0.02524 0.02722 0.02842 0.03008 0.03042 0.03661 0.04135 0.04984 0.05547 0.05865 0.05917 0.05977 0.06010 0.06083 0.06656 0.06940 0.10832 0.11073 0.11272 0.11408 0.12148 0.12260 0.12763 0.13495 0.13545 0.14525 0.16753 0.17040 0.18059 0.18165 0.18285 0.18787 0.19424 0.20070 0.20943 0.23191 0.23681 0.23833 0.26708 0.28510 0.29008 0.34403 0.34729 0.35123 0.35284 0.35579 0.35990 0.36001 0.36078 0.36208 0.36240 0.36264 0.36483 0.38106 0.38541 0.42057 0.42477 0.42872 0.45336 0.48102 0.48480 0.49413 0.51582 0.52646 0.64885 R1 R2 D43 D40 D41 1 -0.81815 0.50077 -0.11009 -0.10551 0.10010 D44 R16 A38 A40 A39 Angle between quadratic step and forces= 81.04 degrees. 1 2 0.00096603 0.00000048 0.00000028 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 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 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 4.70845 4.70466 2.61906 2.64337 2.06586 2.61898 2.64312 2.06547 2.63737 2.06580 2.63716 2.06419 2.06592 2.57004 2.53863 2.96588 2.57943 2.45201 2.05543 2.07294 2.74052 2.07677 2.07175 2.55204 2.73711 2.28698 2.28528 2.07688 2.07276 2.06851 2.06690 2.11306 2.10323 2.06949 2.07312 2.14058 2.06626 2.11238 2.10455 2.09846 2.08982 2.09491 2.09644 2.09340 2.09335 2.09773 2.09042 2.09503 1.81063 2.23044 2.23987 1.94309 2.16088 2.17920 1.92133 1.90348 1.91541 1.90728 1.89894 1.91740 1.87672 2.18127 2.22202 1.81931 1.97486 2.19921 2.10577 1.69306 1.81240 1.81921 1.99815 2.00162 2.07049 1.91033 1.92097 1.87397 1.90534 1.92636 1.92673 3.18021 3.22378 -0.35174 -2.40677 1.71369 2.79305 0.73802 -1.42470 3.13817 -0.00087 -0.00452 3.13963 0.00031 3.14105 -3.14020 0.00055 -3.13829 0.00419 0.00075 -3.13996 -0.00006 -3.14106 3.14066 -0.00034 -0.00048 -3.14120 3.14052 -0.00021 0.00035 -3.14039 3.14108 0.00033 -0.01675 -3.07801 3.05712 -0.00414 0.01687 3.07055 -3.05650 -0.00281 -1.49276 0.40465 2.88428 1.56493 -2.82084 -0.34122 0.01199 3.07082 -3.13394 -0.07512 -0.00157 -3.13877 -1.07174 2.16622 1.01836 -2.02687 3.11189 0.06666 -0.00989 -3.06883 -1.06408 1.02999 3.12780 1.98354 -2.20558 -0.10776 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00011 -0.00009 0.00136 0.00133 0.00134 0.00141 0.00139 0.00139 0.00003 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00010 -0.00008 -0.00009 -0.00009 -0.00007 -0.00008 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00007 0.00006 0.00007 0.00005 0.00007 0.00006 0.00000 -0.00001 0.00013 0.00013 0.00013 0.00014 0.00014 0.00014 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00011 -0.00009 0.00136 0.00133 0.00134 0.00141 0.00139 0.00139 0.00003 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00010 -0.00008 -0.00009 -0.00009 -0.00007 -0.00008 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00007 0.00006 0.00007 0.00005 0.00007 0.00006 0.00000 -0.00001 0.00013 0.00013 0.00013 0.00014 0.00014 0.00014 4.70844 4.70466 2.61906 2.64337 2.06586 2.61898 2.64312 2.06547 2.63737 2.06580 2.63716 2.06419 2.06592 2.57004 2.53863 2.96588 2.57943 2.45201 2.05543 2.07294 2.74052 2.07677 2.07175 2.55204 2.73711 2.28698 2.28528 2.07688 2.07276 2.06851 2.06690 2.11306 2.10323 2.06949 2.07312 2.14058 2.06626 2.11238 2.10454 2.09846 2.08982 2.09490 2.09644 2.09340 2.09335 2.09773 2.09042 2.09503 1.81062 2.23044 2.23987 1.94309 2.16088 2.17921 1.92133 1.90347 1.91541 1.90729 1.89894 1.91740 1.87672 2.18128 2.22202 1.81931 1.97486 2.19921 2.10578 1.69307 1.81241 1.81920 1.99815 2.00162 2.07049 1.91032 1.92097 1.87397 1.90534 1.92636 1.92673 3.18033 3.22369 -0.35038 -2.40544 1.71503 2.79446 0.73941 -1.42331 3.13819 -0.00089 -0.00449 3.13962 0.00031 3.14106 -3.14019 0.00055 -3.13832 0.00416 0.00076 -3.13995 -0.00006 -3.14106 3.14066 -0.00034 -0.00048 -3.14120 3.14052 -0.00021 0.00035 -3.14039 3.14108 0.00033 -0.01675 -3.07801 3.05713 -0.00414 0.01686 3.07056 -3.05651 -0.00282 -1.49286 0.40457 2.88419 1.56484 -2.82092 -0.34130 0.01199 3.07082 -3.13394 -0.07511 -0.00157 -3.13877 -1.07167 2.16627 1.01842 -2.02682 3.11196 0.06672 -0.00988 -3.06883 -1.06395 1.03012 3.12793 1.98368 -2.20543 -0.10762 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.003513 0.000966 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.104572e-09 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 1 1 2 2 2 3 4 4 5 5 6 6 7 13 13 13 14 14 14 15 15 15 15 18 19 21 21 26 26 26 3 21 3 7 8 4 5 9 6 10 7 11 12 17 19 21 17 18 24 16 17 20 25 19 26 22 23 27 28 29 2.4916 2.4896 1.3859 1.3988 1.0932 1.3859 1.3987 1.093 1.3956 1.0932 1.3955 1.0923 1.0932 1.36 1.3434 1.5695 1.365 1.2975 1.0877 1.097 1.4502 1.099 1.0963 1.3505 1.4484 1.2102 1.2093 1.099 1.0969 1.0946 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 7 1 1 2 3 3 5 4 4 6 5 5 7 2 2 6 17 17 19 17 17 18 16 16 16 17 17 20 13 13 14 14 13 13 18 1 1 1 13 13 22 19 19 19 27 27 28 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 13 13 13 14 14 14 15 15 15 15 15 15 17 17 17 18 19 19 19 21 21 21 21 21 21 26 26 26 26 26 26 7 8 8 2 4 4 5 9 9 6 10 10 7 11 11 6 12 12 19 21 21 18 24 24 17 20 25 20 25 25 14 15 15 19 18 26 26 13 22 23 22 23 23 27 28 29 28 29 29 118.4245 121.0694 120.506 118.5728 118.7809 122.6461 118.388 121.0304 120.5815 120.2327 119.7381 120.0292 120.1174 119.9428 119.9399 120.1913 119.7722 120.0365 103.7413 127.7948 128.3352 111.3308 123.8095 124.8592 110.0843 109.0612 109.7447 109.2789 108.801 109.859 107.5279 124.9777 127.3126 104.2389 113.1511 126.0055 120.6518 97.0051 103.8428 104.2328 114.4857 114.6845 118.6305 109.4537 110.0634 107.3706 109.1679 110.3721 110.3936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A50 3 1 21 25 -1 182.2127 -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 2 2 2 4 4 4 7 7 8 8 3 3 8 8 1 1 2 2 3 3 9 9 4 4 10 10 5 5 11 11 19 19 21 21 17 17 21 21 17 17 17 19 19 19 18 18 24 24 17 24 16 16 20 20 25 25 14 14 13 13 13 18 18 3 3 3 3 3 3 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 18 18 19 19 19 19 19 21 21 21 21 21 21 3 3 3 3 7 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 17 17 17 17 19 19 19 19 21 21 21 21 21 21 17 17 17 17 18 18 17 17 17 17 17 17 19 19 26 26 26 26 26 13 22 23 13 22 23 1 4 1 4 6 12 6 12 5 9 5 9 6 10 6 10 7 11 7 11 2 12 2 12 14 15 14 15 18 26 18 26 1 22 23 1 22 23 13 15 13 15 19 19 13 14 13 14 13 14 13 26 27 28 29 27 28 -20.1534 -137.8979 98.1873 160.0301 42.2855 -81.6292 179.8037 -0.0501 -0.2589 179.8873 0.0177 179.9692 -179.92 0.0314 -179.8106 0.2399 0.0429 -179.9066 -0.0033 -179.9693 179.9464 -0.0195 -0.0273 -179.9778 179.9385 -0.0119 0.0199 -179.9314 179.9704 0.0191 -0.9598 -176.3567 175.1598 -0.2371 0.9665 175.9298 -175.1244 -0.1611 -85.5289 23.1849 165.257 89.6638 -161.6224 -19.5503 0.6872 175.9448 -179.5617 -4.3042 -0.0902 -179.8381 -61.4064 124.1151 58.3475 -116.1311 178.2982 3.8196 -0.5664 -175.8309 -60.967 59.0141 179.2098 113.6487 -126.3702 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 308 A 292 A 292 515 308 63 62 1088.1514885987 29 29 29 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 -0.0186365155 0.000000 3.381143 0.000000 2.491602 1.385948 0.000000 3.384363 2.431856 1.385906 0.000000 4.714142 2.799262 2.391705 1.398678 0.000000 5.251939 2.422294 2.760345 2.422777 1.395634 0.000000 4.712211 1.398812 2.392310 2.800121 2.418641 1.395523 0.000000 3.381992 1.093205 2.163282 3.420800 3.892457 3.415591 2.168938 0.000000 3.386958 3.420347 2.162662 1.092998 2.169445 3.416260 3.893107 4.319930 0.000000 5.540652 3.892437 3.385469 2.160604 1.093175 2.160983 3.409248 4.985631 2.497024 0.000000 6.344261 3.411472 3.852667 3.411808 2.159353 1.092323 2.159222 4.317431 4.318083 2.487920 0.000000 5.537658 2.161141 3.386223 3.893358 3.409372 2.161011 1.093237 2.496614 4.986343 4.311635 2.487912 0.000000 3.100714 5.968886 5.453558 6.461128 7.765342 8.155631 7.363376 5.494966 6.407441 8.614043 9.234466 7.959873 0.000000 4.645081 6.699848 6.555470 7.720983 8.879011 9.006391 8.012178 5.986932 7.873527 9.816384 10.020929 8.382050 2.197944 0.000000 4.051956 6.523276 5.985170 6.825256 8.044937 8.471139 7.791996 6.172912 6.727240 8.811825 9.496961 8.396817 2.492801 2.523120 0.000000 4.518745 7.296172 6.600102 7.306215 8.580870 9.145997 8.572570 7.033229 7.050979 9.266562 10.184461 9.252808 2.828146 3.246532 1.096954 0.000000 3.764615 6.290812 5.884080 6.908289 8.151181 8.469262 7.638036 5.769734 6.910749 9.011207 9.519572 8.170518 1.360008 1.364977 1.450223 2.097389 0.000000 4.703017 6.692306 6.624093 7.856341 9.008339 9.079410 8.019426 5.898950 8.054337 9.980741 10.094736 8.342392 2.248338 1.297548 3.598512 4.218550 2.198930 0.000000 3.809209 6.236982 5.959921 7.106549 8.338921 8.559882 7.615899 5.580309 7.193289 9.261002 9.613511 8.074671 1.343384 2.090322 3.537268 3.983308 2.126565 1.350480 0.000000 3.355489 5.671618 5.066728 5.831535 7.025014 7.489035 6.893787 5.447210 5.738573 7.767255 8.504794 7.554714 2.797637 3.196677 1.098981 1.788426 2.088857 4.149867 3.926039 0.000000 2.489601 5.810678 4.977282 5.731997 7.111340 7.736384 7.174857 5.603253 5.456690 7.835852 8.828425 7.938314 1.569475 3.730714 3.153622 3.148095 2.632312 3.770125 2.623635 3.095091 0.000000 3.017365 6.345626 5.368446 5.920727 7.308977 8.072123 7.655635 6.270695 5.482219 7.926322 9.151374 8.489588 2.345710 4.236165 2.899066 2.563896 2.937378 4.575507 3.600170 2.791114 1.210217 0.000000 3.023410 6.234205 5.391811 6.089534 7.454632 8.103824 7.572934 6.044029 5.775461 8.146177 9.184924 8.338326 2.347549 4.521514 4.315807 4.236523 3.619761 4.247147 2.930974 4.302894 1.209317 2.080771 0.000000 5.489958 7.244965 7.207642 8.377113 9.466372 9.514604 8.486772 6.496968 8.580136 10.410441 10.488341 8.776376 3.241307 1.087687 2.861220 3.628868 2.167594 2.116604 3.148874 3.584776 4.728000 5.098748 5.580752 0.000000 4.941757 7.042202 6.651649 7.523602 8.657823 8.979204 8.245426 6.625770 7.506428 9.441128 9.961658 8.758292 3.362099 2.632332 1.096323 1.793821 2.080834 3.891017 4.180156 1.796738 4.220943 3.985818 5.364747 2.522837 0.000000 4.168260 6.408722 6.169419 7.297182 8.491844 8.687699 7.746302 5.757735 7.401069 9.407142 9.720598 8.179920 2.488029 3.472626 4.904149 5.268552 3.542042 2.432318 1.448414 5.173880 3.168897 4.318004 2.910047 4.478959 5.611510 0.000000 3.529682 5.525807 5.305712 6.426541 7.574113 7.748512 6.831135 4.925843 6.586542 8.491475 8.767350 7.281755 2.818423 4.028563 5.192565 5.632786 3.945261 3.107133 2.089522 5.232193 3.157723 4.367109 2.834226 5.036854 5.962379 1.099036 0.000000 4.599777 7.152246 6.749504 7.755058 9.005704 9.332496 8.495314 6.606743 7.720405 9.851924 10.379849 9.007487 2.815116 4.114653 5.264829 5.410887 3.991995 3.185447 2.095479 5.593484 3.138217 4.205304 2.559127 5.142412 6.056351 1.096856 1.789576 0.000000 5.079566 6.945606 6.892429 8.093561 9.215244 9.275685 8.231353 6.174282 8.293536 10.173737 10.271079 8.538292 3.334921 3.718990 5.583226 6.021448 4.150737 2.469346 2.059793 5.933797 4.225346 5.349191 3.994986 4.580201 6.144171 1.094610 1.801007 1.799451 0.000000 C10H14BIN3(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 0 299.84256999999985 AuxInfo=1/0/N:15,26,6,5,7,4,2,14,3,13,21,1,18,17,19/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,12.2,13.2/rA:29nI2C3C3C3C3C3C3HHHHHC3C3CHNN2NHB4HHHHCHHH/rB:;s1s2;s3;s4;s5;s2s6;s2;s4;s5;s6;s7;;;;s15;s13s14s15;s14;s13s18;s15;s1s13;s21;s21;s14;s15;s19;s26;s26;s26;/rC:-.2899,-.5366,.4626;-2.9168,1.3493,-.5248;-2.6528,.0819,-.0299;-3.649,-.854,.1985;-4.9721,-.4995,-.0846;-5.2679,.7694,-.5846;-4.244,1.6918,-.8041;-2.1108,2.0683,-.6936;-3.411,-1.8459,.5911;-5.7754,-1.2206,.0878;-6.3029,1.0414,-.8037;-4.4773,2.6858,-1.1948;2.7857,-.2705,.1722;3.6917,.833,-1.4988;2.7777,-1.4607,-2.0182;3.252,-2.3799,-1.6531;3.1082,-.3497,-1.1467;3.769,1.641,-.4865;3.2167,.9494,.5335;1.6876,-1.5999,-2.031;2.0023,-1.3214,1.0354;2.0377,-2.4515,.6039;2.0836,-1.1546,2.2304;4.047,1.0575,-2.502;3.1362,-1.2353,-3.0294;3.0388,1.5652,1.8323;1.9654,1.6709,2.0433;3.4991,.9434,2.6098;3.5187,2.5484,1.7964; 0.9459489 0.1935410 0.1893056 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= 303 303 303 303 303 MxSgAt= 29 MxSgA2= 29. 1 open 1 1 1 -875.704117373191 -875.704117373 1 0.7884 6.852048687903e+02 -4.145759682161e+03 1.496717843914e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3145529336 LenY= 3145434031 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. 0.7884 Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8755 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. 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= 87 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 87 NMatS0= 87 NMatT0= 0 NMatD0= 87 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 3.19D-14 1.11D-09 XBig12= 3.14D+02 1.02D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 3.19D-14 1.11D-09 XBig12= 2.38D+01 7.80D-01. 87 vectors produced by pass 2 Test12= 3.19D-14 1.11D-09 XBig12= 1.03D+00 1.54D-01. 87 vectors produced by pass 3 Test12= 3.19D-14 1.11D-09 XBig12= 1.88D-02 2.10D-02. 87 vectors produced by pass 4 Test12= 3.19D-14 1.11D-09 XBig12= 2.81D-04 2.26D-03. 87 vectors produced by pass 5 Test12= 3.19D-14 1.11D-09 XBig12= 2.81D-06 1.49D-04. 87 vectors produced by pass 6 Test12= 3.19D-14 1.11D-09 XBig12= 2.36D-08 1.26D-05. 59 vectors produced by pass 7 Test12= 3.19D-14 1.11D-09 XBig12= 2.02D-10 1.35D-06. 18 vectors produced by pass 8 Test12= 3.19D-14 1.11D-09 XBig12= 1.47D-12 1.05D-07. 3 vectors produced by pass 9 Test12= 3.19D-14 1.11D-09 XBig12= 1.13D-14 8.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 689 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.323 -5.708 157.441 8.565 -11.582 131.365 264.484 0.889 192.429 7.535 -15.381 154.724 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 I C C C C C C H H H H H C C C H N N N H B H H H H C H H H 127 13 13 13 13 13 13 1 1 1 1 1 13 13 13 1 14 14 14 1 11 1 1 1 1 13 1 1 1 0.00047 -0.00277 0.48109 -0.00449 0.03556 -0.00850 0.03634 0.00575 0.00568 0.00138 0.00068 0.00141 -0.01330 -0.00252 -0.00209 0.00066 0.01648 0.00319 0.02526 0.00069 0.05882 -0.00418 -0.00394 -0.00005 0.00002 -0.00298 0.00117 0.00090 0.00005 0.42089 -3.11509 540.84187 -5.04556 39.97410 -9.55053 40.85812 25.68780 25.39911 6.15421 3.03990 6.30489 -14.95295 -2.83274 -2.34747 2.93289 5.32421 1.03005 8.16040 3.09870 84.37540 -18.67802 -17.59877 -0.22763 0.10384 -3.35225 5.21177 4.02863 0.20874 0.15018 -1.11154 192.98583 -1.80038 14.26375 -3.40787 14.57919 9.16605 9.06304 2.19597 1.08471 2.24974 -5.33558 -1.01079 -0.83764 1.04653 1.89981 0.36755 2.91183 1.10569 30.10724 -6.66478 -6.27968 -0.08122 0.03705 -1.19617 1.85969 1.43752 0.07448 0.14039 -1.03908 180.40543 -1.68302 13.33393 -3.18572 13.62880 8.56853 8.47223 2.05282 1.01400 2.10309 -4.98777 -0.94490 -0.78303 0.97831 1.77597 0.34359 2.72202 1.03362 28.14460 -6.23032 -5.87032 -0.07593 0.03464 -1.11819 1.73846 1.34381 0.06963 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 -0.045084 0.004361 0.543927 0.049424 0.020495 0.024435 0.016064 -0.006664 -0.000334 0.003984 0.000539 -0.001739 -0.031662 -0.003961 -0.000745 -0.000745 0.072850 0.020231 0.110363 -0.000630 0.140828 -0.000528 -0.000501 -0.000427 -0.000559 -0.000937 -0.000683 -0.000764 -0.000721 0.021633 0.050714 -0.305099 0.014488 -0.022527 0.010384 -0.018946 0.012025 0.006948 -0.000720 0.000929 0.003834 0.021239 0.002177 -0.001283 -0.000122 -0.030371 -0.006627 -0.040701 -0.001830 -0.065545 0.012515 -0.013689 -0.000568 -0.001124 0.000900 0.001313 -0.000395 0.001159 0.023451 -0.055075 -0.238828 -0.063912 0.002032 -0.034819 0.002882 -0.005360 -0.006614 -0.003264 -0.001469 -0.002095 0.010423 0.001784 0.002027 0.000867 -0.042479 -0.013604 -0.069662 0.002460 -0.075284 -0.011987 0.014189 0.000995 0.001683 0.000037 -0.000629 0.001158 -0.000438 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 0.022581 -0.021483 -0.248864 0.040001 -0.009635 0.000045 -0.016544 0.000891 0.009420 0.004447 0.000335 -0.003471 -0.008198 0.001048 0.000045 -0.000811 -0.056871 -0.022035 -0.087142 0.000001 -0.067209 -0.004177 -0.003787 0.000440 -0.000232 0.001225 0.000439 0.001341 0.000937 -0.015733 0.017069 0.184796 -0.000434 0.005359 0.007753 0.007424 -0.000192 -0.002600 -0.000792 0.000149 0.001457 0.008913 -0.001655 -0.001134 -0.001376 0.035096 0.015660 0.054594 -0.000299 0.048601 0.002688 0.003724 -0.001033 -0.000763 0.000091 -0.000144 0.001327 0.000564 0.004573 -0.048428 -0.014195 -0.027932 0.008880 -0.019533 0.006645 -0.007201 -0.004389 -0.000449 -0.000978 -0.003039 -0.016790 -0.000669 0.001333 0.001884 -0.017704 -0.008064 -0.025971 0.001463 -0.014161 0.007448 0.001428 -0.000450 0.000874 0.002066 0.002270 0.001743 0.001750 0.9362 -0.2865 0.2034 -0.1533 0.1878 0.9702 0.3161 0.9395 -0.1319 -0.0554 0.0268 0.0286 -5.956 2.883 3.073 -2.125 1.029 1.097 -1.987 0.962 1.025 1 I 127 -0.1086 0.3416 0.9335 0.9364 0.3504 -0.0193 -0.3337 0.8721 -0.358 -0.0748 -0.004 0.0788 -10.035 -0.541 10.576 -3.581 -0.193 3.774 -3.347 -0.18 3.528 2 C 13 0.3023 0.9057 -0.2972 -0.1079 0.3423 0.9334 0.9471 -0.2501 0.2012 -0.3835 -0.2654 0.6489 -51.461 -35.613 87.074 -18.363 -12.707 31.07 -17.166 -11.879 29.045 3 C 13 -0.1077 0.3428 0.9332 -0.5701 0.7477 -0.3404 0.8145 0.5687 -0.1149 -0.0741 -0.0033 0.0774 -9.947 -0.442 10.389 -3.549 -0.158 3.707 -3.318 -0.147 3.465 4 C 13 0.219 0.9238 -0.314 -0.1074 0.3427 0.9333 0.9698 -0.1707 0.1743 -0.0278 0.0047 0.0232 -3.734 0.627 3.107 -1.333 0.224 1.109 -1.246 0.209 1.036 5 C 13 -0.1077 0.3424 0.9334 0.2983 0.9067 -0.2982 0.9484 -0.2463 0.1998 -0.0429 0.0168 0.0261 -5.754 2.257 3.497 -2.053 0.805 1.248 -1.919 0.753 1.166 6 C 13 0.3775 0.8828 -0.2796 -0.1091 0.3422 0.9333 0.9196 -0.3218 0.2255 -0.0281 0.0045 0.0237 -3.774 0.597 3.177 -1.347 0.213 1.134 -1.259 0.199 1.06 7 C 13 -0.0958 0.3411 0.9351 0.9945 -0.0071 0.1045 0.0423 0.94 -0.3385 -0.008 -0.0067 0.0147 -4.251 -3.57 7.821 -1.517 -1.274 2.791 -1.418 -1.191 2.609 8 H 1 -0.1028 0.3408 0.9345 0.8309 -0.487 0.2691 0.5468 0.8041 -0.2331 -0.0079 -0.0067 0.0146 -4.23 -3.574 7.804 -1.509 -1.275 2.785 -1.411 -1.192 2.603 9 H 1 -0.5081 0.7791 -0.3673 -0.1181 0.3594 0.9257 0.8532 0.5137 -0.0906 -0.0034 -0.0033 0.0067 -1.819 -1.781 3.599 -0.649 -0.635 1.284 -0.607 -0.594 1.201 10 H 1 -0.1065 0.3422 0.9336 0.9438 -0.2606 0.2032 0.3128 0.9028 -0.2952 -0.0018 5.0E-4 0.0014 -0.984 0.256 0.728 -0.351 0.091 0.26 -0.328 0.085 0.243 11 H 1 0.8986 0.4384 0.0178 -0.1706 0.3118 0.9347 -0.4043 0.8429 -0.355 -0.0034 -0.0034 0.0068 -1.816 -1.801 3.617 -0.648 -0.642 1.291 -0.606 -0.601 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0.466193e+07 6.668566 15.354941 coments ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.9936 1.2224 -3.1860 6.0483 -93.7379 -110.0723 -103.1058 -0.0324 -7.0634 5.9074 8.5674 -7.7670 -0.8005 -0.0324 -7.0634 5.9074 7.2500 -13.6522 -2.9165 -13.5211 -17.1304 -25.0886 54.3840 2.9558 -0.7281 29.6195 -6031.9745 -909.5559 -718.3066 0.3456 -74.1230 8.8250 26.3123 -106.4650 28.0221 -1196.9800 -1097.6296 -262.0594 9.9268 -1.4108 39.8963 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 2-A -875.7041174 0.788425 0. 0.750617 4.893E-9 6.923E-7 0.2306492 0.2463816 -875.4577357 -875.4567916 -875.5234199 5.7597089,-0.8832778,-4.8764311,4.0423096,2.804599,5.5616204 C01 [X(C10H14B1I1N3)] 2.0291022 0.4305574 1.1660695 0.3292502 0.1565032 -0.0823909 0.3364189 -0.1997934 -0.0073259 -0.4104821 -0.0715836 -0.2653877 -0.6432488 -0.2758089 0.2127989 -0.0874505 -0.084293 0.00311 0.1010125 0.0145387 -0.0958992 0.4821232 0.2441811 -0.2595752 0.192705 0.0247521 -0.1242726 -0.177994 -0.1120621 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AuxInfo=1/0/N:15,26,6,5,7,4,2,14,3,13,21,1,18,17,19/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,12.2,13.2/rA:29nI2C3C3C3C3C3C3HHHHHC3C3CHNN2NHB4HHHHCHHH/rB:;s1s2;s3;s4;s5;s2s6;s2;s4;s5;s6;s7;;;;s15;s13s14s15;s14;s13s18;s15;s1s13;s21;s21;s14;s15;s19;s26;s26;s26;/rC:-1.3192,.6651,-.7643;-3.437,-1.2537,1.0428;-3.4739,-.2231,.1168;-4.6598,.3336,-.3353;-5.8644,-.1685,.1677;-5.8581,-1.2054,1.1019;-4.6483,-1.7471,1.5385;-2.4864,-1.6751,1.3803;-4.6582,1.1449,-1.0677;-6.8129,.254,-.174;-6.8016,-1.5942,1.4913;-4.6449,-2.5601,2.2694;1.7367,1.1818,-.6687;2.8809,.971,1.196;1.4668,3.0475,.9623;1.7152,3.8529,.2602;2.0393,1.7954,.5066;3.1366,-.1101,.5256;2.4348,.0351,-.619;.374,2.9467,1.0208;.7282,1.6605,-1.7719;.5052,2.8499,-1.7655;.8395,1.0975,-2.8364;3.2835,1.2025,2.1796;1.8728,3.2817,1.9533;2.3964,-1.0284,-1.6016;1.375,-1.4286,-1.6681;2.6974,-.6442,-2.5839;3.0896,-1.8069,-1.2677; Gaussian 16 20-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 81 C1[X(C10H14BIN3)] 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 0 299.84256999999985 AuxInfo=1/0/N:15,26,6,5,7,4,2,14,3,13,21,1,18,17,19/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,12.2,13.2/rA:29nI2C3C3C3C3C3C3HHHHHC3C3CHNN2NHB4HHHHCHHH/rB:;s1s2;s3;s4;s5;s2s6;s2;s4;s5;s6;s7;;;;s15;s13s14s15;s14;s13s18;s15;s1s13;s21;s21;s14;s15;s19;s26;s26;s26;/rC:-1.3192,.6651,-.7643;-3.437,-1.2537,1.0428;-3.4739,-.2231,.1168;-4.6598,.3336,-.3353;-5.8644,-.1685,.1678;-5.8581,-1.2054,1.1019;-4.6483,-1.7471,1.5385;-2.4864,-1.6751,1.3803;-4.6582,1.1449,-1.0677;-6.8129,.254,-.174;-6.8016,-1.5942,1.4913;-4.6449,-2.5601,2.2694;1.7367,1.1818,-.6687;2.8809,.971,1.196;1.4668,3.0475,.9623;1.7152,3.8529,.2602;2.0393,1.7954,.5066;3.1366,-.1101,.5256;2.4348,.0351,-.619;.374,2.9467,1.0208;.7282,1.6605,-1.7719;.5052,2.8499,-1.7655;.8395,1.0975,-2.8364;3.2835,1.2025,2.1796;1.8728,3.2817,1.9533;2.3964,-1.0284,-1.6016;1.375,-1.4286,-1.6681;2.6974,-.6442,-2.5839;3.0896,-1.8069,-1.2677; chk=1tay_PhI_TS.chk Mem=24000MB NProc=16 #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 29 127 12 12 12 12 12 12 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 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 0 0 0 0 1 1 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 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 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_PhI_TS.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 773 A 680 A 680 1061 773 63 62 1088.1514885987 29 29 29 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 -0.0186365155 0.000000 3.381143 0.000000 2.491602 1.385948 0.000000 3.384363 2.431856 1.385906 0.000000 4.714142 2.799262 2.391705 1.398678 0.000000 5.251939 2.422294 2.760345 2.422777 1.395634 0.000000 4.712211 1.398812 2.392310 2.800121 2.418641 1.395523 0.000000 3.381992 1.093205 2.163282 3.420800 3.892457 3.415591 2.168938 0.000000 3.386958 3.420347 2.162662 1.092998 2.169445 3.416260 3.893107 4.319930 0.000000 5.540652 3.892437 3.385469 2.160604 1.093175 2.160983 3.409248 4.985631 2.497024 0.000000 6.344261 3.411472 3.852667 3.411808 2.159353 1.092323 2.159222 4.317431 4.318083 2.487920 0.000000 5.537658 2.161141 3.386223 3.893358 3.409372 2.161011 1.093237 2.496614 4.986343 4.311635 2.487912 0.000000 3.100714 5.968886 5.453558 6.461128 7.765342 8.155631 7.363376 5.494966 6.407441 8.614043 9.234466 7.959873 0.000000 4.645081 6.699848 6.555470 7.720983 8.879011 9.006391 8.012178 5.986932 7.873527 9.816384 10.020929 8.382050 2.197944 0.000000 4.051956 6.523276 5.985170 6.825256 8.044937 8.471139 7.791996 6.172912 6.727240 8.811825 9.496961 8.396817 2.492801 2.523120 0.000000 4.518745 7.296172 6.600102 7.306215 8.580870 9.145997 8.572570 7.033229 7.050979 9.266562 10.184461 9.252808 2.828146 3.246532 1.096954 0.000000 3.764615 6.290812 5.884080 6.908289 8.151181 8.469262 7.638036 5.769734 6.910749 9.011207 9.519572 8.170518 1.360008 1.364977 1.450223 2.097389 0.000000 4.703017 6.692306 6.624093 7.856341 9.008339 9.079410 8.019426 5.898950 8.054337 9.980741 10.094736 8.342392 2.248338 1.297548 3.598512 4.218550 2.198930 0.000000 3.809209 6.236982 5.959921 7.106549 8.338921 8.559882 7.615899 5.580309 7.193289 9.261002 9.613511 8.074671 1.343384 2.090322 3.537268 3.983308 2.126565 1.350480 0.000000 3.355489 5.671618 5.066728 5.831535 7.025014 7.489035 6.893787 5.447210 5.738573 7.767255 8.504794 7.554714 2.797637 3.196677 1.098981 1.788426 2.088857 4.149867 3.926039 0.000000 2.489601 5.810678 4.977282 5.731997 7.111340 7.736384 7.174857 5.603253 5.456690 7.835852 8.828425 7.938314 1.569475 3.730714 3.153622 3.148095 2.632312 3.770125 2.623635 3.095091 0.000000 3.017365 6.345626 5.368446 5.920727 7.308977 8.072123 7.655635 6.270695 5.482219 7.926322 9.151374 8.489588 2.345710 4.236165 2.899066 2.563896 2.937378 4.575507 3.600170 2.791114 1.210217 0.000000 3.023410 6.234205 5.391811 6.089534 7.454632 8.103824 7.572934 6.044029 5.775461 8.146177 9.184924 8.338326 2.347549 4.521514 4.315807 4.236523 3.619761 4.247147 2.930974 4.302894 1.209317 2.080771 0.000000 5.489958 7.244965 7.207642 8.377113 9.466372 9.514604 8.486772 6.496968 8.580136 10.410441 10.488341 8.776376 3.241307 1.087687 2.861220 3.628868 2.167594 2.116604 3.148874 3.584776 4.728000 5.098748 5.580752 0.000000 4.941757 7.042202 6.651649 7.523602 8.657823 8.979204 8.245426 6.625770 7.506428 9.441128 9.961658 8.758292 3.362099 2.632332 1.096323 1.793821 2.080834 3.891017 4.180156 1.796738 4.220943 3.985818 5.364747 2.522837 0.000000 4.168260 6.408722 6.169419 7.297182 8.491844 8.687699 7.746302 5.757735 7.401069 9.407142 9.720598 8.179920 2.488029 3.472626 4.904149 5.268552 3.542042 2.432318 1.448414 5.173880 3.168897 4.318004 2.910047 4.478959 5.611510 0.000000 3.529682 5.525807 5.305712 6.426541 7.574113 7.748512 6.831135 4.925843 6.586542 8.491475 8.767350 7.281755 2.818423 4.028563 5.192565 5.632786 3.945261 3.107133 2.089522 5.232193 3.157723 4.367109 2.834226 5.036854 5.962379 1.099036 0.000000 4.599777 7.152246 6.749504 7.755058 9.005704 9.332496 8.495314 6.606743 7.720405 9.851924 10.379849 9.007487 2.815116 4.114653 5.264829 5.410887 3.991995 3.185447 2.095479 5.593484 3.138217 4.205304 2.559127 5.142412 6.056351 1.096856 1.789576 0.000000 5.079566 6.945606 6.892429 8.093561 9.215244 9.275685 8.231353 6.174282 8.293536 10.173737 10.271079 8.538292 3.334921 3.718990 5.583226 6.021448 4.150737 2.469346 2.059793 5.933797 4.225346 5.349191 3.994986 4.580201 6.144171 1.094610 1.801007 1.799451 0.000000 C10H14BIN3(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 0 299.84256999999985 AuxInfo=1/0/N:15,26,6,5,7,4,2,14,3,13,21,1,18,17,19/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,12.2,13.2/rA:29nI2C3C3C3C3C3C3HHHHHC3C3CHNN2NHB4HHHHCHHH/rB:;s1s2;s3;s4;s5;s2s6;s2;s4;s5;s6;s7;;;;s15;s13s14s15;s14;s13s18;s15;s1s13;s21;s21;s14;s15;s19;s26;s26;s26;/rC:-.2899,-.5366,.4626;-2.9168,1.3493,-.5248;-2.6528,.0819,-.0299;-3.649,-.854,.1985;-4.9721,-.4995,-.0846;-5.2679,.7694,-.5846;-4.244,1.6918,-.8041;-2.1108,2.0683,-.6936;-3.411,-1.8459,.5911;-5.7754,-1.2206,.0878;-6.3029,1.0414,-.8037;-4.4773,2.6858,-1.1948;2.7857,-.2705,.1722;3.6917,.833,-1.4988;2.7777,-1.4607,-2.0182;3.252,-2.3799,-1.6531;3.1082,-.3497,-1.1467;3.769,1.641,-.4865;3.2167,.9494,.5335;1.6876,-1.5999,-2.031;2.0023,-1.3214,1.0354;2.0377,-2.4515,.6039;2.0836,-1.1546,2.2304;4.047,1.0575,-2.502;3.1362,-1.2353,-3.0294;3.0388,1.5652,1.8323;1.9654,1.6709,2.0433;3.4991,.9434,2.6098;3.5187,2.5484,1.7964; 0.9459489 0.1935410 0.1893056 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= 751 751 751 751 751 MxSgAt= 29 MxSgA2= 29. 1 open 1 1 1 -876.039105016811 -876.111493197020 -0.072388180210 -876.335225765578 -0.223732568558 -876.336020383623 -0.000794618045 -876.336066975385 -0.000046591762 -876.336076184978 -0.000009209594 -876.336076708384 -0.000000523406 -876.336076856854 -0.000000148470 -876.336076895125 -0.000000038271 -876.336076914378 -0.000000019253 -876.336076925545 -0.000000011167 -876.336076931478 -0.000000005933 -876.336076935097 -0.000000003619 -876.336076935648 -0.000000000552 -876.336076935756 -0.000000000108 -876.336076935807 -0.000000000050 -876.336076936 16 0.7890 6.888762449279e+02 -4.150720634781e+03 1.497375460834e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3144513270 LenY= 3143914968 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. 0.7890 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 I C C C C C C H H H H H C C C H N N N H B H H H H C H H H 127 13 13 13 13 13 13 1 1 1 1 1 13 13 13 1 14 14 14 1 11 1 1 1 1 13 1 1 1 0.00159 0.00275 0.33406 0.00137 0.02650 -0.00370 0.02719 0.00566 0.00559 0.00175 0.00067 0.00178 -0.00883 -0.00166 -0.00136 0.00065 0.00770 0.00114 0.01250 0.00067 0.02797 -0.00444 -0.00418 -0.00006 0.00002 -0.00199 0.00120 0.00093 0.00005 1.42740 3.08896 375.55062 1.53509 29.79350 -4.15499 30.56974 25.29230 24.96917 7.83155 2.98792 7.97754 -9.93107 -1.87059 -1.52622 2.90454 2.48791 0.36843 4.04031 3.00784 40.11423 -19.86038 -18.66975 -0.26472 0.10673 -2.24187 5.37901 4.15193 0.21335 0.50933 1.10222 134.00580 0.54776 10.63106 -1.48260 10.90804 9.02492 8.90962 2.79449 1.06616 2.84658 -3.54365 -0.66747 -0.54459 1.03641 0.88775 0.13147 1.44168 1.07327 14.31375 -7.08668 -6.66183 -0.09446 0.03808 -0.79996 1.91936 1.48151 0.07613 0.47613 1.03037 125.27020 0.51205 9.93804 -1.38596 10.19697 8.43660 8.32882 2.61232 0.99666 2.66102 -3.31265 -0.62396 -0.50909 0.96885 0.82988 0.12290 1.34770 1.00331 13.38067 -6.62471 -6.22756 -0.08830 0.03560 -0.74781 1.79424 1.38493 0.07116 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 -0.049625 0.002979 0.578689 0.052133 0.022651 0.024486 0.018910 -0.006738 -0.000709 0.003726 0.000763 -0.001655 -0.033591 -0.003971 -0.000767 -0.000767 0.074428 0.021654 0.115560 -0.000699 0.144782 0.000552 0.000504 -0.000421 -0.000544 -0.000975 -0.000744 -0.000788 -0.000713 0.023969 0.053528 -0.321263 0.014132 -0.023269 0.010241 -0.020212 0.012168 0.007328 -0.000550 0.000871 0.003735 0.022319 0.002167 -0.001293 -0.000172 -0.031261 -0.007060 -0.042156 -0.001854 -0.067405 0.011761 -0.013992 -0.000585 -0.001121 0.000925 0.001377 -0.000361 0.001157 0.025656 -0.056507 -0.257425 -0.066265 0.000618 -0.034728 0.001302 -0.005430 -0.006620 -0.003176 -0.001634 -0.002080 0.011272 0.001804 0.002060 0.000939 -0.043167 -0.014595 -0.073405 0.002553 -0.077377 -0.012313 0.013488 0.001006 0.001665 0.000049 -0.000632 0.001149 -0.000444 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 0.025234 -0.023902 -0.262967 0.043314 -0.010999 -0.000031 -0.017085 0.001292 0.009365 0.004245 0.000265 -0.003199 -0.007972 0.001029 0.000057 -0.000824 -0.058009 -0.024264 -0.092403 -0.000012 -0.067972 -0.003773 -0.004095 0.000382 -0.000237 0.001234 0.000420 0.001413 0.000939 -0.017542 0.018099 0.196314 -0.001002 0.006312 0.007775 0.008135 -0.000345 -0.002617 -0.000754 0.000224 0.001360 0.008808 -0.001603 -0.001147 -0.001427 0.036675 0.017111 0.056960 -0.000291 0.049276 0.003059 0.003157 -0.001026 -0.000772 0.000041 -0.000155 0.001361 0.000574 0.004837 -0.050672 -0.017625 -0.028271 0.008365 -0.019447 0.006411 -0.007230 -0.004555 -0.000513 -0.001037 -0.002949 -0.017210 -0.000614 0.001315 0.001896 -0.018335 -0.008642 -0.027205 0.001474 -0.015031 0.007422 0.001568 -0.000399 0.000849 0.002067 0.002294 0.001765 0.001733 0.9353 -0.2886 0.2048 -0.1252 0.2717 0.9542 0.331 0.9181 -0.218 -0.0613 0.0293 0.0319 -6.584 3.153 3.431 -2.349 1.125 1.224 -2.196 1.052 1.144 1 I 127 -0.1088 0.342 0.9334 0.9348 0.3546 -0.021 -0.3381 0.8703 -0.3582 -0.0772 -0.0065 0.0837 -10.357 -0.871 11.228 -3.696 -0.311 4.006 -3.455 -0.291 3.745 2 C 13 0.302 0.9058 -0.2973 -0.1077 0.3423 0.9334 0.9472 -0.2499 0.201 -0.4032 -0.2866 0.6897 -54.101 -38.452 92.553 -19.305 -13.721 33.025 -18.046 -12.826 30.872 3 C 13 -0.1081 0.3426 0.9332 -0.5669 0.7499 -0.341 0.8166 0.5659 -0.1132 -0.0765 -0.0058 0.0823 -10.269 -0.773 11.042 -3.664 -0.276 3.94 -3.426 -0.258 3.683 4 C 13 0.2346 0.9209 -0.3112 -0.1077 0.3428 0.9332 0.9661 -0.1854 0.1796 -0.0289 0.003 0.0259 -3.878 0.398 3.48 -1.384 0.142 1.242 -1.294 0.133 1.161 5 C 13 -0.1078 0.3424 0.9334 0.2985 0.9066 -0.2981 0.9483 -0.2465 0.1999 -0.0428 0.0166 0.0261 -5.738 2.231 3.507 -2.047 0.796 1.251 -1.914 0.744 1.17 6 C 13 0.3629 0.8878 -0.283 -0.1083 0.3418 0.9335 0.9255 -0.3081 0.2201 -0.0292 0.0027 0.0265 -3.923 0.363 3.56 -1.4 0.13 1.27 -1.309 0.121 1.188 7 C 13 -0.0909 0.3408 0.9357 0.9939 -0.0271 0.1065 0.0617 0.9398 -0.3363 -0.008 -0.0068 0.0148 -4.284 -3.634 7.918 -1.529 -1.297 2.825 -1.429 -1.212 2.641 8 H 1 -0.1001 0.3393 0.9353 0.8411 -0.4733 0.2618 0.5316 0.8129 -0.238 -0.008 -0.0068 0.0148 -4.264 -3.625 7.889 -1.522 -1.293 2.815 -1.422 -1.209 2.631 9 H 1 -0.1038 0.3376 0.9356 -0.5207 0.783 -0.3403 0.8474 0.5224 -0.0944 -0.0033 -0.0032 0.0064 -1.748 -1.681 3.429 -0.624 -0.6 1.224 -0.583 -0.561 1.144 10 H 1 -0.107 0.3423 0.9335 0.9411 -0.2679 0.2062 0.3207 0.9006 -0.2935 -0.002 7.0E-4 0.0013 -1.088 0.393 0.695 -0.388 0.14 0.248 -0.363 0.131 0.232 11 H 1 -0.0964 0.3466 0.9331 0.9141 0.4017 -0.0548 -0.3938 0.8476 -0.3555 -0.0033 -0.0031 0.0065 -1.769 -1.676 3.446 -0.631 -0.598 1.229 -0.59 -0.559 1.149 12 H 1 0.9843 0.0903 -0.1515 0.0666 0.6052 0.7933 -0.1634 0.7909 -0.5897 -0.0357 -0.0011 0.0368 -4.788 -0.15 4.938 -1.708 -0.054 1.762 -1.597 -0.05 1.647 13 C 13 0.9641 -0.1275 0.2329 -0.0829 0.6888 0.7202 0.2523 0.7136 -0.6535 -0.0045 0.0014 0.0031 -0.603 0.188 0.415 -0.215 0.067 0.148 -0.201 0.063 0.138 14 C 13 -0.4183 0.8207 -0.3892 0.8619 0.4938 0.1149 -0.2865 0.2874 0.914 -0.0019 -9.0E-4 0.0028 -0.261 -0.119 0.38 -0.093 -0.043 0.136 -0.087 -0.04 0.127 15 C 13 0.5364 -0.5242 0.6614 0.7464 0.6604 -0.082 -0.3938 0.5377 0.7455 -0.0017 -0.0013 0.0031 -0.918 -0.715 1.633 -0.328 -0.255 0.583 -0.306 -0.238 0.545 16 H 1 0.2589 0.8637 0.4324 -0.3919 -0.3152 0.8643 0.8828 -0.3933 0.2569 -0.0578 -0.0531 0.1109 -2.23 -2.048 4.279 -0.796 -0.731 1.527 -0.744 -0.683 1.427 17 N 14 -0.5365 -0.468 0.7022 0.1764 0.7515 0.6357 0.8253 -0.4649 0.3207 -0.0219 -0.0201 0.042 -0.845 -0.774 1.619 -0.302 -0.276 0.578 -0.282 -0.258 0.54 18 N 14 -0.1511 0.2534 0.9555 0.4511 0.8778 -0.1615 0.8796 -0.4066 0.247 -0.0896 -0.0846 0.1743 -3.457 -3.264 6.721 -1.233 -1.165 2.398 -1.153 -1.089 2.242 19 N 14 -0.0458 0.9552 -0.2925 0.9961 0.0659 0.059 -0.0757 0.2887 0.9544 -0.0023 -7.0E-4 0.003 -1.23 -0.382 1.612 -0.439 -0.136 0.575 -0.41 -0.128 0.538 20 H 1 -0.0161 0.5501 0.8349 0.3402 0.7882 -0.5128 0.9402 -0.2758 0.1998 -0.0882 -0.087 0.1752 -15.106 -14.89 29.996 -5.39 -5.313 10.703 -5.039 -4.967 10.006 21 B 11 -0.2451 -0.2869 0.9261 0.9476 0.1309 0.2914 -0.2048 0.949 0.2397 -0.0154 0.001 0.0145 -8.228 0.518 7.71 -2.936 0.185 2.751 -2.745 0.173 2.572 22 H 1 0.2659 0.9605 -0.0816 0.9391 -0.2772 -0.2031 0.2177 0.0226 0.9757 -0.0153 0.001 0.0142 -8.141 0.55 7.592 -2.905 0.196 2.709 -2.716 0.183 2.532 23 H 1 0.8418 -0.4172 0.3425 0.2784 0.8792 0.3868 -0.4625 -0.2302 0.8562 -0.001 -6.0E-4 0.0017 -0.549 -0.341 0.89 -0.196 -0.122 0.317 -0.183 -0.114 0.297 24 H 1 0.0321 0.9644 -0.2625 0.9573 0.0459 0.2855 -0.2874 0.2604 0.9217 -0.0014 -8.0E-4 0.0021 -0.726 -0.419 1.145 -0.259 -0.15 0.409 -0.242 -0.14 0.382 25 H 1 -0.5922 0.5963 -0.542 0.764 0.2016 -0.613 0.2562 0.7771 0.5749 -0.0022 -7.0E-4 0.0029 -0.292 -0.092 0.384 -0.104 -0.033 0.137 -0.098 -0.031 0.128 26 C 13 0.2391 -0.5417 0.8058 0.9682 0.0701 -0.2401 0.0736 0.8376 0.5413 -0.0022 -7.0E-4 0.0029 -1.185 -0.36 1.545 -0.423 -0.129 0.551 -0.395 -0.12 0.515 27 H 1 0.7119 -0.6974 0.083 -0.5531 -0.4839 0.6782 0.4328 0.5287 0.7302 -0.002 -0.0012 0.0032 -1.075 -0.651 1.725 -0.383 -0.232 0.616 -0.358 -0.217 0.576 28 H 1 PT4942.600S 2025-06-20T00:26:15.000 -14.55456 -14.54136 -14.49964 -10.38966 -10.38079 -10.35626 -10.34385 -10.29668 -10.28259 -10.28210 -10.27970 -10.27880 -10.27801 -6.91805 -6.82193 -4.93663 -4.92664 -4.92649 -1.97083 -1.96802 -1.96785 -1.95931 -1.95931 -1.23408 -1.09006 -0.99134 -0.94692 -0.88913 -0.83524 -0.83406 -0.83189 -0.76089 -0.75633 -0.73601 -0.68659 -0.67327 -0.66343 -0.62909 -0.60337 -0.59350 -0.58900 -0.56872 -0.56793 -0.53162 -0.52588 -0.52560 -0.51282 -0.51119 -0.49758 -0.46803 -0.45435 -0.45020 -0.43214 -0.41877 -0.41871 -0.40771 -0.40404 -0.36924 -0.33356 -0.32045 -0.30822 -0.29527 -0.23902 0.02867 0.05251 0.06641 0.06878 0.09471 0.10889 0.12878 0.13033 0.13980 0.14892 0.15451 0.16040 0.16236 0.16847 0.16972 0.17688 0.18257 0.18452 0.18879 0.19683 0.20305 0.20384 0.21177 0.21806 0.22492 0.23133 0.23501 0.24201 0.24699 0.26197 0.26388 0.26945 0.27792 0.28897 0.29479 0.30242 0.30436 0.31009 0.31562 0.31754 0.32710 0.33105 0.33611 0.34067 0.34302 0.35193 0.36089 0.36669 0.37332 0.37822 0.38020 0.39084 0.39559 0.39931 0.40166 0.42147 0.42462 0.42751 0.43038 0.43486 0.44132 0.44956 0.45615 0.45918 0.46215 0.47308 0.47646 0.48166 0.49038 0.49376 0.49702 0.50225 0.50605 0.50942 0.51677 0.51835 0.52958 0.53086 0.53347 0.53784 0.54575 0.55110 0.56497 0.56802 0.57019 0.57568 0.58104 0.58633 0.59265 0.60047 0.60409 0.60949 0.61445 0.61491 0.62532 0.64015 0.64588 0.65536 0.66990 0.67365 0.68524 0.70436 0.70819 0.71598 0.73106 0.73641 0.74550 0.74687 0.75775 0.75838 0.76452 0.77508 0.77659 0.78266 0.78951 0.79431 0.80128 0.80676 0.82053 0.83009 0.83426 0.84199 0.85004 0.86229 0.87122 0.88821 0.89106 0.90285 0.91242 0.93406 0.94128 0.94699 0.94977 0.96116 0.96916 0.97341 0.98691 0.99000 0.99564 1.00531 1.00751 1.01271 1.01697 1.02293 1.02428 1.03428 1.03558 1.05601 1.06117 1.06244 1.06927 1.07337 1.07637 1.08055 1.09851 1.10211 1.11114 1.11507 1.12058 1.12941 1.13829 1.14434 1.14995 1.15512 1.18017 1.18638 1.19235 1.20652 1.21055 1.21971 1.22321 1.24485 1.24881 1.25946 1.28017 1.28792 1.28981 1.30553 1.30869 1.32224 1.32819 1.33947 1.34394 1.34652 1.35865 1.36067 1.36693 1.37765 1.38040 1.38153 1.38220 1.39329 1.40078 1.40394 1.42246 1.43059 1.43806 1.45066 1.45121 1.45471 1.45961 1.46880 1.48037 1.48348 1.49268 1.49912 1.51197 1.51915 1.53152 1.53458 1.53775 1.54536 1.55421 1.55991 1.56103 1.56416 1.56731 1.57747 1.58625 1.60437 1.60987 1.62512 1.62599 1.63760 1.64478 1.65702 1.66577 1.66916 1.68104 1.68513 1.69748 1.70565 1.70957 1.72797 1.74875 1.77300 1.78007 1.78234 1.78502 1.78619 1.79420 1.80559 1.80856 1.80922 1.82551 1.84853 1.87678 1.88488 1.89266 1.89981 1.92065 1.93370 1.94412 1.95423 1.97143 1.99380 2.01298 2.01715 2.02132 2.03299 2.04586 2.05339 2.05467 2.07294 2.08328 2.08837 2.10018 2.10561 2.12941 2.15584 2.17480 2.18189 2.19086 2.22734 2.23913 2.27229 2.27941 2.29176 2.32646 2.32803 2.35684 2.37703 2.38017 2.40184 2.40978 2.42307 2.45098 2.45164 2.45371 2.46370 2.46952 2.49407 2.49644 2.50217 2.50682 2.52740 2.57504 2.58470 2.60669 2.61185 2.62647 2.63594 2.64767 2.68794 2.69481 2.70292 2.72004 2.73040 2.73434 2.74094 2.74738 2.77524 2.79910 2.80886 2.81172 2.81948 2.83722 2.84455 2.85669 2.86237 2.86876 2.87331 2.90143 2.90224 2.90912 2.91241 2.91465 2.91915 2.94862 2.96115 2.96728 2.98332 2.99406 2.99741 2.99941 3.00422 3.00594 3.02182 3.03922 3.04292 3.04865 3.07773 3.08143 3.09006 3.10960 3.11419 3.11977 3.12916 3.13343 3.13426 3.13872 3.14241 3.14972 3.15990 3.16690 3.17500 3.18336 3.18743 3.19765 3.20105 3.21026 3.21368 3.21550 3.22662 3.23285 3.24417 3.24889 3.25036 3.25715 3.27104 3.27503 3.28600 3.29707 3.30944 3.31655 3.32302 3.34111 3.34993 3.35665 3.37145 3.37406 3.38188 3.39945 3.40843 3.41205 3.41269 3.41831 3.42423 3.45060 3.45370 3.46697 3.46769 3.47215 3.48235 3.50531 3.51505 3.52455 3.52798 3.53497 3.53671 3.54238 3.55667 3.56198 3.57238 3.58091 3.58165 3.58851 3.58878 3.59186 3.60324 3.62186 3.64356 3.65588 3.66998 3.67390 3.67666 3.69416 3.70983 3.71391 3.74150 3.74612 3.76287 3.76490 3.77005 3.78706 3.80794 3.84007 3.85046 3.85187 3.85832 3.86000 3.86080 3.87505 3.89129 3.89966 3.90326 3.90425 3.91021 3.91262 3.92154 3.92701 3.93564 3.94035 3.94213 3.95620 3.96883 3.97455 3.98085 3.98151 3.98385 3.99593 4.00346 4.02144 4.04998 4.05682 4.08393 4.09743 4.10443 4.11060 4.11508 4.12579 4.13113 4.13842 4.14892 4.17706 4.17916 4.18473 4.19223 4.19593 4.20392 4.20944 4.24337 4.24890 4.26968 4.27680 4.28427 4.28626 4.28843 4.29939 4.31998 4.33292 4.33969 4.34865 4.36520 4.37454 4.38381 4.39071 4.39258 4.39273 4.40995 4.41678 4.42333 4.43203 4.43406 4.46974 4.48504 4.52128 4.56455 4.57030 4.58425 4.60377 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2.73548 2.74459 2.75211 2.77622 2.80230 2.80997 2.81247 2.82089 2.84096 2.84474 2.85686 2.86342 2.87070 2.87690 2.90247 2.90581 2.91030 2.91349 2.91541 2.92118 2.94902 2.96177 2.97713 2.98423 2.99544 2.99834 3.00003 3.00568 3.00852 3.02394 3.04257 3.04728 3.05059 3.07805 3.08204 3.09076 3.11060 3.11509 3.12291 3.13008 3.13541 3.13622 3.14017 3.14464 3.15065 3.16074 3.16876 3.17571 3.18415 3.18814 3.19904 3.20456 3.21148 3.21707 3.22023 3.22797 3.23549 3.24875 3.25088 3.25362 3.26380 3.27380 3.28458 3.28773 3.29838 3.31008 3.31853 3.32517 3.34179 3.35131 3.35812 3.37222 3.37467 3.38285 3.40240 3.41024 3.41718 3.41794 3.41972 3.42725 3.45450 3.45743 3.46737 3.47061 3.47394 3.48320 3.50706 3.51650 3.52518 3.53131 3.53609 3.54268 3.54969 3.55724 3.56455 3.57441 3.58747 3.58987 3.58995 3.59314 3.59377 3.60489 3.62677 3.64514 3.65740 3.67599 3.67922 3.68060 3.69654 3.71040 3.71533 3.74240 3.74872 3.76412 3.76996 3.77415 3.78817 3.80951 3.84137 3.85268 3.85377 3.85999 3.86093 3.86255 3.87655 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5.38266 5.40513 5.40645 5.40788 5.41465 5.42193 5.45026 5.48118 5.49096 5.50357 5.50737 5.51482 5.53467 5.56530 5.59102 5.62030 5.62273 5.64340 5.64958 5.65832 5.67839 5.71404 5.72648 5.72883 5.81108 5.81263 5.82169 5.89753 5.97066 6.01903 6.03357 6.04917 6.10368 6.16104 6.21976 6.22203 6.36793 6.63797 6.66044 7.10929 15.77741 22.41951 22.96421 23.17457 23.26938 23.28944 23.30477 23.59456 23.71863 23.75775 24.00869 32.25599 33.05561 33.18690 34.86919 34.91929 35.19528 43.28493 119.85392 2-A. 4.9058 1.1196 -3.0917 5.9059 -94.5712 -110.4831 -103.7113 -0.0822 -7.0856 5.6358 8.3507 -7.5612 -0.7895 -0.0822 -7.0856 5.6358 4.9569 -13.7774 -3.3903 -13.9735 -17.6244 -25.4698 55.8157 2.9138 -0.4809 29.8611 -6066.2191 -923.7473 -731.4980 -0.6527 -73.7800 8.0265 24.1672 -111.5154 26.8648 -1203.7182 -1107.7506 -266.5909 5.7252 0.0237 40.4857 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODO01 CECILIA 2025-06-20T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-876.3360769 S2=0.789022 S2-1=0. S2A=0.750618 RMSD=6.179e-09 Dipole=1.9859907,0.4466686,1.1203701 Quadrupole=5.5992708,-0.8780202,-4.7212506,4.0293723,2.8774419,5.3699851 PG=C01 [X(C10H14B1I1N3)] 0 -1.3191627683 0.66507305 -0.7642519796 0 -3.4369658367 -1.2536576284 1.0428197571 0 -3.4739052234 -0.2231393637 0.1167962516 0 -4.6598240418 0.3336015381 -0.335277273 0 -5.8644445618 -0.1685466407 0.1677496785 0 -5.858060016 -1.2054406906 1.1018821733 0 -4.6483463142 -1.7471261454 1.5385211596 0 -2.4863856332 -1.6750607683 1.3803307609 0 -4.6581989336 1.1449303826 -1.0676625261 0 -6.8129343455 0.2540343825 -0.1740464893 0 -6.8016326644 -1.5942468707 1.4913292009 0 -4.6449235377 -2.5600826391 2.2694496817 0 1.736704933 1.1817714722 -0.6687349362 0 2.8808874445 0.971024635 1.1960417326 0 1.4667720047 3.0475047192 0.9622868096 0 1.7151742865 3.8529161655 0.2602067923 0 2.0393335017 1.7954319825 0.5066196121 0 3.1365929277 -0.1100738327 0.5256150142 0 2.4347801253 0.035080087 -0.6190180428 0 0.3739858316 2.9467491746 1.020827301 0 0.728233612 1.6604759559 -1.7719485343 0 0.5051961524 2.8499454676 -1.765519323 0 0.8395372124 1.0975366285 -2.8364481779 0 3.2835049529 1.2024587884 2.1796067894 0 1.8728047424 3.2817467777 1.953343036 0 2.3963990275 -1.0284090716 -1.6015760906 0 1.3749664991 -1.4285653527 -1.6681320515 0 2.697393117 -0.6442163267 -2.5838650046 0 3.089647286 -1.8069486966 -1.267729082