Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 2-Dec-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 20 20 49 49 197 (5D, 7F) def2SVP 54 54 C1[X(C3H11BIO3P)] C1[X(C3H11BIO3P)] RwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 252.71953100000002 0 1 AuxInfo=1/0/N:8,12,16,1,20,6,5,7,4/E:(1,2,3)(6,7,8)/CRV:4.4,9.4/rA:20nB4HHP4OOOCHHHCHHHCHHHI/rB:s1;s1;s1;s4;s4;s4;s6;s8;s8;s8;s5;s12;s12;s12;s7;s16;s16;s16;s1;/rC:-.1423,-1.1704,1.9131;.6813,-.8639,2.7006;.0054,-2.3009,1.6091;.0117,-.1137,.4266;-.4368,1.4084,.6619;1.448,.1524,-.2801;-.7915,-.6562,-.8735;2.2675,-.9308,-.6783;1.8603,-1.4172,-1.5781;3.2609,-.523,-.9029;2.3584,-1.6779,.1279;-.206,2.4328,-.2943;-.805,3.2979,.0156;.8579,2.7074,-.3187;-.5188,2.1136,-1.3004;-2.1369,-1.0931,-.7742;-2.4643,-1.3557,-1.788;-2.2224,-1.9758,-.1224;-2.785,-.2939,-.381;-2.1477,-.9028,2.8026; /usr/local/CompChem/Gaussian/g16/g16 Output=103_I.log chk=103_I.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 1/18=20,19=15,26=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=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=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 1/18=20,19=15,26=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 11 1 1 31 16 16 16 12 1 1 1 12 1 1 1 12 1 1 1 127 11.0093053 1.0078250 1.0078250 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 126.9004000 3 1 1 1 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 5 -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 1 1 1 1 4 4 4 5 6 7 8 8 8 12 12 12 16 16 16 2 3 4 20 5 6 7 12 8 16 9 10 11 13 14 15 17 18 19 1.18 1.18 1.8302 2.21 1.6042 1.6227 1.6216 1.4202 1.4154 1.418 1.101 1.0971 1.1028 1.0969 1.0991 1.1009 1.0973 1.1005 1.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 2 3 3 4 1 1 1 5 5 6 4 4 4 6 6 6 9 9 10 5 5 5 13 13 14 7 7 7 17 17 18 1 1 1 1 1 1 4 4 4 4 4 4 5 6 7 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 16 16 16 3 4 20 4 20 20 5 6 7 6 7 7 12 8 16 9 10 11 10 11 11 13 14 15 14 15 15 17 18 19 18 19 19 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 113.8999 121.5239 114.6032 98.9619 107.2493 98.284 122.698 120.6327 121.1203 110.7209 107.2998 111.128 109.3792 109.1846 109.0846 106.852 110.6399 111.1017 109.7421 109.375 109.0973 106.9832 111.2447 111.0794 109.3944 109.136 108.9566 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 2 3 3 3 20 20 20 1 6 7 1 5 7 1 5 6 4 4 4 4 4 4 4 4 4 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 12 12 12 8 8 8 16 16 16 5 6 7 5 6 7 5 6 7 12 12 12 8 8 8 16 16 16 13 14 15 9 10 11 17 18 19 -70.7506 47.3938 165.2185 169.2494 -72.6062 45.2185 49.2494 167.3938 -74.7815 170.1633 39.7089 -61.9272 54.0092 179.3112 -71.6432 47.1069 -80.3927 177.4826 167.3473 -73.2301 48.109 73.8275 -166.8715 -47.6955 177.0132 -63.5632 57.9966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 207 A 197 A 356 207 775.2941534876 20 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. local minimum Step number 21 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00213 0.00547 0.00752 0.01707 0.01992 0.03002 0.05412 0.06743 0.07080 0.07405 0.10191 0.10214 0.10451 0.10622 0.10640 0.10722 0.10960 0.11703 0.13594 0.15871 0.15940 0.15965 0.15996 0.16006 0.16056 0.16123 0.16451 0.16958 0.17512 0.18090 0.19726 0.21029 0.22603 0.24616 0.25096 0.26004 0.26340 0.33369 0.33425 0.33569 0.33587 0.33620 0.33795 0.33989 0.34007 0.34030 0.39494 0.42266 0.43306 0.44514 0.47678 0.49067 0.50546 -3.50925548e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.29208 2.30088 3.59439 4.23371 3.00222 3.03327 3.04420 2.68863 2.68561 2.69283 2.07951 2.07167 2.07946 2.07095 2.07680 2.07876 2.07253 2.07816 2.07795 1.99218 1.82564 1.94675 1.81518 1.94558 1.92963 1.99667 1.99170 2.04531 1.77818 1.87016 1.74786 2.14843 2.12770 2.16638 1.93149 1.86500 1.93601 1.90861 1.91409 1.90782 1.86290 1.92501 1.93428 1.91659 1.91266 1.91188 1.85869 1.93766 1.93763 1.91408 1.91512 1.90036 -1.16827 0.87018 2.90427 3.01984 -1.22489 0.80920 0.92951 2.96796 -1.28114 3.05448 0.89659 -0.93031 1.03731 -3.08463 -1.16287 0.62862 -1.64265 2.79205 2.93742 -1.26451 0.85577 1.02901 3.10549 -1.09964 -3.09551 -1.01280 1.10374 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 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -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 -0.00000 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 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00003 0.00001 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 0.00005 0.00003 -0.00002 0.00001 -0.00003 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00002 0.00003 0.00002 -0.00005 -0.00004 -0.00005 0.00000 0.00001 0.00000 0.00016 0.00015 0.00016 -0.00002 -0.00001 -0.00001 0.00010 0.00010 0.00010 0.00016 0.00016 0.00016 -0.00002 -0.00002 -0.00002 0.00003 0.00004 0.00003 0.00000 0.00001 -0.00003 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00002 -0.00002 0.00002 -0.00002 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00003 0.00004 0.00003 0.00004 0.00005 0.00001 0.00002 0.00003 0.00008 0.00008 0.00006 0.00006 0.00007 0.00007 -0.00026 -0.00025 -0.00026 0.00028 0.00028 0.00028 0.00018 0.00018 0.00017 0.00022 0.00024 0.00021 -0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00003 0.00005 -0.00004 0.00000 -0.00002 -0.00002 0.00001 -0.00000 -0.00003 0.00000 -0.00000 0.00002 -0.00003 0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00002 -0.00002 0.00005 0.00006 0.00006 -0.00002 -0.00000 -0.00000 0.00001 0.00003 0.00003 0.00024 0.00023 0.00022 0.00005 0.00006 0.00007 -0.00016 -0.00015 -0.00016 0.00044 0.00044 0.00044 0.00016 0.00016 0.00015 0.00025 0.00028 0.00024 2.29208 2.30088 3.59437 4.23374 3.00223 3.03327 3.04422 2.68864 2.68559 2.69284 2.07952 2.07167 2.07947 2.07095 2.07680 2.07875 2.07253 2.07816 2.07796 1.99222 1.82569 1.94671 1.81518 1.94557 1.92961 1.99668 1.99170 2.04528 1.77818 1.87016 1.74787 2.14841 2.12772 2.16636 1.93150 1.86501 1.93602 1.90861 1.91408 1.90781 1.86289 1.92502 1.93427 1.91659 1.91267 1.91188 1.85870 1.93766 1.93761 1.91410 1.91514 1.90034 -1.16823 0.87024 2.90432 3.01983 -1.22489 0.80919 0.92952 2.96799 -1.28111 3.05472 0.89683 -0.93009 1.03736 -3.08457 -1.16280 0.62846 -1.64281 2.79188 2.93786 -1.26407 0.85621 1.02916 3.10565 -1.09949 -3.09526 -1.01253 1.10397 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.001244 0.000271 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.484307e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 1 4 4 4 5 6 7 8 8 8 12 12 12 16 16 16 2 3 4 20 5 6 7 12 8 16 9 10 11 13 14 15 17 18 19 1.2129 1.2176 1.9021 2.2404 1.5887 1.6051 1.6109 1.4228 1.4212 1.425 1.1004 1.0963 1.1004 1.0959 1.099 1.1 1.0967 1.0997 1.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 5 5 6 4 4 4 6 6 6 9 9 10 5 5 5 13 13 14 7 7 7 17 17 18 1 1 1 1 1 1 4 4 4 4 4 4 5 6 7 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 16 16 16 3 4 20 4 20 20 5 6 7 6 7 7 12 8 16 9 10 11 10 11 11 13 14 15 14 15 15 17 18 19 18 19 19 114.1437 104.6016 111.5404 104.002 111.4737 110.5596 114.4009 114.1162 117.1874 101.8823 107.1524 100.1448 123.0961 121.9082 124.1246 110.6664 106.8567 110.9252 109.3554 109.669 109.31 106.7365 110.2948 110.8263 109.8128 109.5872 109.5424 106.4952 111.02 111.0178 109.6688 109.7283 108.8827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 2 2 2 3 3 3 20 20 20 1 6 7 1 5 7 1 5 6 4 4 4 4 4 4 4 4 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 7 7 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 12 12 12 8 8 8 16 16 5 6 7 5 6 7 5 6 7 12 12 12 8 8 8 16 16 16 13 14 15 9 10 11 17 18 -66.9371 49.8576 166.4021 173.0243 -70.181 46.3635 53.257 170.0517 -73.4038 175.0086 51.3709 -53.3027 59.4337 -176.7364 -66.6274 36.0174 -94.117 159.9725 168.302 -72.4512 49.0319 58.9576 177.9317 -63.0048 -177.3597 -58.0294 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0122876006 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.71953100000002 AuxInfo=1/0/N:8,12,16,1,20,6,5,7,4/E:(1,2,3)(6,7,8)/CRV:4.4,9.4/rA:20nB4HHP4OOOCHHHCHHHCHHHI/rB:s1;s1;s1;s4;s4;s4;s6;s8;s8;s8;s5;s12;s12;s12;s7;s16;s16;s16;s1;/rC:-.1423,-1.1704,1.9131;.6813,-.8639,2.7006;.0054,-2.3009,1.6091;.0117,-.1137,.4266;-.4368,1.4084,.6619;1.448,.1523,-.2801;-.7915,-.6562,-.8735;2.2676,-.9308,-.6782;1.8603,-1.4172,-1.5781;3.2609,-.523,-.9029;2.3584,-1.6779,.1279;-.206,2.4328,-.2943;-.805,3.2979,.0156;.8579,2.7074,-.3187;-.5188,2.1136,-1.3004;-2.1369,-1.0931,-.7741;-2.4643,-1.3556,-1.7881;-2.2224,-1.9758,-.1224;-2.785,-.2938,-.381;-2.1477,-.9028,2.8026; 0.000000 1.180000 0.000000 1.180000 1.926932 0.000000 1.830237 2.486354 2.486354 0.000000 2.881328 3.251102 3.853759 1.604154 0.000000 3.014765 3.241129 3.415901 1.622741 2.453082 0.000000 2.907030 3.871198 3.082731 1.621642 2.597268 2.453835 0.000000 3.546843 3.733237 3.496595 2.641492 3.818606 1.415449 3.077578 0.000000 4.032395 4.472512 3.792054 3.022531 4.275374 2.078099 2.847433 1.101006 0.000000 4.464411 4.444702 4.479854 3.534497 4.455571 2.032386 4.054729 1.097068 1.793701 0.000000 3.114173 3.177061 2.849256 2.836001 4.198043 2.084489 3.459531 1.102840 1.796245 1.791925 0.000000 4.226035 4.541473 5.106409 2.655536 1.420234 2.817171 3.196893 4.192858 4.554195 4.596377 4.863367 0.000000 4.899454 5.170946 5.877258 3.531971 2.030626 3.880425 4.052815 5.272942 5.645883 5.654562 5.897278 1.096880 0.000000 4.584602 4.679924 5.433815 3.038168 2.079764 2.622629 3.787125 3.918349 4.427633 4.068343 4.656418 1.099057 1.795967 0.000000 4.610070 5.129691 5.312975 2.867932 2.086830 2.959018 2.815745 4.173646 4.266608 4.625545 4.969265 1.100897 1.793413 1.792101 0.000000 3.347465 4.479780 3.424625 2.649036 3.348124 3.827087 1.418005 4.408467 4.090098 5.429343 4.621993 4.048499 4.655990 4.860046 3.630159 0.000000 4.373153 5.503132 4.305069 3.546513 4.213425 4.455795 2.030733 4.878792 4.330135 5.852773 5.199299 4.656537 5.259437 5.450182 4.007296 1.097333 0.000000 3.019758 4.199682 2.840283 2.959736 3.905922 4.245692 2.086358 4.643370 4.370328 5.725980 4.597282 4.850875 5.462567 5.608865 4.584004 1.100543 1.793709 0.000000 3.607605 4.672937 3.971791 2.916516 3.082069 4.257634 2.085124 5.101207 4.926848 6.072706 5.350570 3.754075 4.120448 4.720382 3.431726 1.101552 1.791663 1.792276 0.000000 2.210000 2.831083 2.831083 3.306118 3.584792 4.852309 3.925980 5.622380 5.959787 6.567142 5.297077 4.948390 5.216835 5.639960 5.346613 3.581813 4.623782 3.116517 3.303363 0.000000 C3H11BIO3P 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 0 252.71953100000002 AuxInfo=1/0/N:8,12,16,1,20,6,5,7,4/E:(1,2,3)(6,7,8)/CRV:4.4,9.4/rA:20nB4HHP4OOOCHHHCHHHCHHHI/rB:s1;s1;s1;s4;s4;s4;s6;s8;s8;s8;s5;s12;s12;s12;s7;s16;s16;s16;s1;/rC:.2484,-1.1265,-.635;.199,-1.3345,-1.7955;.2323,-2.1515,-.0506;-1.1933,-.1162,-.1345;-1.1349,1.401,-.6522;-2.6982,-.4891,-.6137;-1.4622,-.0688,1.464;-3.2285,-1.7813,-.3849;-3.4816,-1.9159,.6781;-4.139,-1.8721,-.9902;-2.5137,-2.564,-.6892;-2.2381,2.2896,-.55;-1.8563,3.2961,-.7603;-3.0158,2.0273,-1.281;-2.6723,2.2676,.4614;-.4062,.1772,2.3778;-.8514,.2126,3.3802;.3478,-.6236,2.3409;.0844,1.1406,2.1664;2.1118,-.0371,-.1606; 1.4388450 0.4321264 0.4192197 -77.37124 -19.31109 -19.30614 -19.30564 -10.37587 -10.37112 -10.36506 -6.91508 -6.83412 -6.81136 -4.96500 -4.96440 -4.95933 -4.93483 -4.92398 -4.92337 -1.96911 -1.96582 -1.96523 -1.95599 -1.95598 -1.20626 -1.14693 -1.14667 -0.86032 -0.81159 -0.80243 -0.76159 -0.70489 -0.63817 -0.63254 -0.63033 -0.57696 -0.57401 -0.56418 -0.55183 -0.54986 -0.54376 -0.48131 -0.46172 -0.45004 -0.43476 -0.42335 -0.41432 -0.41118 -0.40210 -0.37311 -0.30103 -0.29719 0.05473 0.10979 0.12860 0.14724 0.15634 0.16200 0.17784 0.18801 0.19530 0.19647 0.20121 0.21079 0.21616 0.22038 0.22748 0.24819 0.26202 0.29382 0.30448 0.35945 0.36702 0.39006 0.39404 0.44964 0.47081 0.48528 0.49197 0.51024 0.51664 0.52495 0.52789 0.53313 0.53951 0.55058 0.55954 0.57236 0.59358 0.61350 0.63288 0.64787 0.66035 0.68755 0.70230 0.70742 0.71130 0.71898 0.72225 0.72815 0.73247 0.73914 0.75261 0.76590 0.77238 0.78170 0.79626 0.81803 0.83079 0.84369 0.87923 0.92823 0.95494 0.99766 1.01558 1.04480 1.07062 1.09248 1.09747 1.13401 1.17291 1.19740 1.20814 1.28733 1.29416 1.33267 1.37645 1.40494 1.42022 1.43272 1.50704 1.54288 1.56438 1.57125 1.58291 1.59895 1.60316 1.62186 1.62592 1.65366 1.68847 1.72926 1.78271 1.78866 1.79712 1.79997 1.82483 1.83624 1.85061 1.87494 1.92374 1.92488 1.93644 1.94299 1.96589 1.96850 1.99625 2.01158 2.01897 2.03771 2.22228 2.23817 2.24482 2.25765 2.37997 2.38416 2.39603 2.42555 2.44118 2.45029 2.64970 2.66489 2.70526 2.71237 2.71967 2.72461 2.72796 2.76745 2.80633 2.81286 2.85404 2.89072 2.90040 2.90989 3.00274 3.04642 3.05311 3.07113 3.07153 3.09751 3.15359 3.29612 3.31571 3.37925 3.40823 3.45379 18.87734 18.93821 19.14872 56.68636 1-A. -5.5282 0.6979 1.9076 5.8896 -79.6378 -77.2669 -80.9576 2.3154 3.2292 0.3557 -0.3503 2.0205 -1.6702 2.3154 3.2292 0.3557 37.0412 19.9168 14.2375 -2.3625 -1.8997 -7.0161 22.1117 5.3151 -2.9632 -0.0589 -1844.5563 -593.6461 -472.7109 55.4092 19.1538 -9.4300 -15.2710 -15.0032 -4.8299 -364.3132 -415.2774 -192.5374 1.1995 9.6720 -2.0621 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.71953100000002 AuxInfo=1/0/N:8,12,16,1,20,6,5,7,4/E:(1,2,3)(6,7,8)/CRV:4.4,9.4/rA:20nB4HHP4OOOCHHHCHHHCHHHI/rB:s1;s1;s1;s4;s4;s4;s6;s8;s8;s8;s5;s12;s12;s12;s7;s16;s16;s16;s1;/rC:-.126,-1.1463,1.9631;.7552,-.7585,2.7008;.0512,-2.2671,1.5217;.0008,-.0236,.433;-.3676,1.498,.7031;1.4832,.0974,-.1706;-.8055,-.481,-.8845;2.2022,-1.039,-.6303;1.6504,-1.5483,-1.4347;3.1589,-.6733,-1.021;2.3911,-1.7441,.1932;-.2367,2.5158,-.2825;-.7532,3.4004,.1069;.824,2.7482,-.452;-.7012,2.2048,-1.2299;-2.077,-1.1238,-.8605;-2.333,-1.3467,-1.9034;-2.036,-2.058,-.2817;-2.8427,-.4672,-.4226;-2.1434,-.9504,2.9177; 0.000000 1.212916 0.000000 1.217572 2.040039 0.000000 1.902071 2.500447 2.494203 0.000000 2.939154 3.216189 3.875782 1.588708 0.000000 2.947753 3.083424 3.241172 1.605137 2.480040 0.000000 3.002154 3.920068 3.116623 1.610923 2.574608 2.466259 0.000000 3.486806 3.642591 3.281095 2.647192 3.849451 1.421162 3.069530 0.000000 3.855246 4.304401 3.437201 2.921390 4.233563 2.081952 2.733780 1.100431 0.000000 4.463163 4.431368 4.320109 3.536916 4.485903 2.031034 3.971412 1.096279 1.792325 0.000000 3.134639 3.152066 2.741055 2.954828 4.287394 2.085102 3.602049 1.100405 1.799166 1.791800 0.000000 4.297197 4.539296 5.119940 2.648916 1.422761 2.969736 3.109141 4.325038 4.626686 4.716548 5.027747 0.000000 4.950938 5.128430 5.896576 3.521205 2.030580 3.998585 4.006420 5.383926 5.713551 5.759507 6.029946 1.095900 0.000000 4.679951 4.716094 5.444728 3.023786 2.077671 2.745963 3.642786 4.034122 4.484297 4.181144 4.801295 1.098994 1.795893 0.000000 4.664362 5.133538 5.304265 2.867731 2.084994 3.214830 2.709975 4.394515 4.433780 4.819493 5.213577 1.100030 1.794252 1.796284 0.000000 3.432190 4.564896 3.392846 2.683511 3.498713 3.826608 1.424986 4.286246 3.795270 5.257758 4.632418 4.119165 4.812211 4.855405 3.620643 0.000000 4.456566 5.575118 4.273493 3.557548 4.330003 4.433014 2.030002 4.720502 4.015958 5.602946 5.183678 4.684067 5.391898 5.370380 3.966042 1.096738 0.000000 3.085172 4.286579 2.766276 2.966159 4.049485 4.128300 2.089055 4.372842 3.896016 5.426881 4.463528 4.914927 5.620570 5.595282 4.566396 1.099713 1.795579 0.000000 3.678756 4.773446 3.923602 3.002417 3.354893 4.369891 2.088946 5.081424 4.730914 6.034892 5.422386 3.963439 4.427756 4.876861 3.518132 1.099606 1.796149 1.789191 0.000000 2.240385 2.913059 2.915301 3.410313 3.748680 4.877252 4.057880 5.610691 5.804670 6.610953 5.349248 5.088281 5.363077 5.817105 5.407168 3.782751 4.841072 3.387366 3.446737 0.000000 C3H11BIO3P 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 0 252.71953100000002 AuxInfo=1/0/N:8,12,16,1,20,6,5,7,4/E:(1,2,3)(6,7,8)/CRV:4.4,9.4/rA:20nB4HHP4OOOCHHHCHHHCHHHI/rB:s1;s1;s1;s4;s4;s4;s6;s8;s8;s8;s5;s12;s12;s12;s7;s16;s16;s16;s1;/rC:.2743,-1.0755,-.6882;.1604,-1.187,-1.8906;.1525,-2.1217,-.0773;-1.2386,-.0529,-.1559;-1.2354,1.4463,-.6816;-2.6347,-.6008,-.728;-1.5768,-.0037,1.4183;-3.1016,-1.9119,-.4406;-3.2073,-2.0572,.6451;-4.0836,-2.0114,-.9177;-2.419,-2.671,-.8512;-2.3223,2.3422,-.4811;-1.9625,3.3408,-.7535;-3.1694,2.0634,-1.1234;-2.6421,2.3398,.5714;-.5913,.0194,2.4474;-1.1351,.0033,3.3997;.0675,-.8587,2.3824;.0221,.9299,2.3856;2.1715,-.0195,-.1361; 1.3661087 0.4173320 0.4033404 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= 207 207 207 207 207 MxSgAt= 20 MxSgA2= 20. 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= 207 207 207 207 207 MxSgAt= 20 MxSgA2= 20. 1 -2.17495316e+00 2.74587501e-01 7.50520405e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 5 1 1 15 8 8 8 6 1 1 1 6 1 1 1 6 1 1 1 53 -0.002652370 -0.006878002 0.018649087 0.011543243 0.008506510 0.008175832 0.001526640 -0.014136558 -0.010515218 0.002523460 0.029252951 -0.036229767 0.000786965 -0.009286389 0.002536674 -0.007471534 -0.007177943 0.011543737 0.004542962 0.004539064 0.006740103 0.002462731 -0.004207566 -0.000686251 -0.000126127 0.000371919 0.000242171 -0.000301184 -0.000007989 0.000144988 0.000907028 0.000459107 -0.000935587 -0.000855224 0.000847938 -0.001701953 0.000028672 -0.000570021 0.000285182 -0.000225656 -0.000282605 0.000473929 -0.000091621 -0.000110017 0.000313450 -0.005650290 -0.002911248 -0.003557221 0.000705282 -0.000003490 -0.000398822 -0.000267894 0.000533858 -0.001022510 0.000552000 -0.000926219 -0.000077007 -0.007937083 0.001986700 0.006019181 0.036229767 0.007930687 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) Closed 1 1 1 -1010.15892647715 -1010.15892664769 -0.000000170539 -1010.15892665832 -0.000000010636 -1010.15892665853 -0.000000000209 -1010.15892665856 -0.000000000033 -1010.15892665856 0.000000000001 -1010.15892666 6 8.213845158768e+02 -3.842063260238e+03 1.244057178636e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572773040 LenY= 1572729750 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. (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT2938.400S Mon Dec 2 17:25:28 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B H H P O O O C H H H C H H H C H H H I -0.279753 0.015122 0.008015 1.009244 -0.471924 -0.493387 -0.501760 0.125782 0.059551 0.065657 0.062698 0.132349 0.067192 0.062401 0.048292 0.120375 0.057153 0.080510 0.061802 -0.229320 -0.00000 -77.36872 -19.30976 -19.30964 -19.30880 -10.37595 -10.37453 -10.37170 -6.91170 -6.84632 -6.80888 -4.96237 -4.96204 -4.95681 -4.93109 -4.92076 -4.92014 -1.96528 -1.96221 -1.96162 -1.95282 -1.95282 -1.20917 -1.15162 -1.14808 -0.86351 -0.81478 -0.80757 -0.75358 -0.70316 -0.63710 -0.63470 -0.63190 -0.57788 -0.57691 -0.56165 -0.55489 -0.55284 -0.54849 -0.48005 -0.46448 -0.44935 -0.43541 -0.42667 -0.41601 -0.40828 -0.39881 -0.36776 -0.29837 -0.29611 0.07072 0.11011 0.12528 0.14302 0.15582 0.15758 0.17086 0.18409 0.19121 0.19496 0.19996 0.20791 0.21224 0.21594 0.22680 0.24371 0.25643 0.28496 0.30039 0.35711 0.37893 0.39291 0.39480 0.43993 0.47046 0.48330 0.49389 0.51050 0.51919 0.52509 0.52749 0.53271 0.54146 0.54643 0.54929 0.58176 0.58494 0.61756 0.63217 0.64283 0.65603 0.69064 0.70034 0.70837 0.71036 0.71715 0.72064 0.72482 0.72914 0.73561 0.74733 0.75719 0.76643 0.77673 0.77818 0.79999 0.81231 0.85395 0.88196 0.91364 0.93447 0.98776 1.00270 1.04135 1.06487 1.07709 1.11118 1.11681 1.16492 1.20188 1.22182 1.26671 1.26859 1.33841 1.39198 1.40386 1.40985 1.42720 1.49531 1.52333 1.56291 1.56592 1.57894 1.58381 1.59146 1.60537 1.62682 1.63757 1.66898 1.72282 1.78354 1.78656 1.78958 1.79497 1.81971 1.82612 1.84042 1.87066 1.90139 1.90996 1.92677 1.94209 1.95135 1.96940 1.98219 1.99419 2.01305 2.04739 2.17413 2.22886 2.23254 2.24412 2.38096 2.38492 2.39248 2.43083 2.43673 2.44784 2.58659 2.64838 2.65672 2.71246 2.72064 2.72353 2.73359 2.74750 2.80179 2.81260 2.84208 2.89021 2.89197 2.89823 3.00152 3.02918 3.04287 3.06580 3.07062 3.08276 3.16496 3.31701 3.32464 3.36942 3.39569 3.44910 18.86880 18.92318 19.12011 56.66642 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B H H P O O O C H H H C H H H C H H H I -0.228363 0.006628 -0.020794 0.980458 -0.459787 -0.493057 -0.509070 0.129461 0.054974 0.065334 0.069979 0.128521 0.069898 0.063635 0.050873 0.128773 0.060389 0.079755 0.065602 -0.243211 -0.00000 -2.34289735e+00 2.76880710e-01 9.44957124e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.9551 0.7038 2.4018 6.4596 -80.4082 -76.6114 -80.5764 1.9072 2.1939 -0.1629 -1.2095 2.5873 -1.3778 1.9072 2.1939 -0.1629 37.6989 20.8330 19.1774 -4.7329 0.9614 -5.3570 21.6577 4.1784 -2.5258 0.2447 -1900.8241 -616.6297 -486.0316 47.6735 22.8651 -7.7968 -14.2749 -20.2627 -8.7375 -370.5571 -428.0305 -200.2437 1.5271 12.0267 0.0825 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 1-A -1010.1589267 4.642E-9 3.597E-6 1.6885782,1.0110194,-2.6995976,-1.0685889,-0.519478,0.6873349 C01[X(C3H11B1I1O3P1)] 0.7287738 0.5392266 -2.3742153 -0.000004531 0.000005100 -0.000011035 -0.000003281 -0.000000952 0.000003765 0.000000073 -0.000001176 -0.000001469 0.000007146 0.000002758 0.000010358 -0.000004609 -0.000002398 0.000005145 -0.000002242 -0.000005005 0.000004104 0.000000536 -0.000001756 -0.000008301 0.000001140 0.000001908 0.000002844 0.000002467 -0.000000069 0.000001352 0.000001379 -0.000000452 0.000003384 -0.000000082 -0.000000446 0.000001924 0.000000292 0.000002785 -0.000006112 0.000001335 -0.000000090 0.000001242 0.000000493 -0.000000808 0.000001110 0.000000822 0.000000108 0.000000866 -0.000004192 -0.000000739 -0.000007767 0.000002258 0.000000854 -0.000002994 0.000002228 0.000001177 0.000005379 0.000000819 -0.000000388 0.000000189 -0.000002051 -0.000000409 -0.000003983 252.71953100000002 AuxInfo=1/0/N:8,12,16,1,20,6,5,7,4/E:(1,2,3)(6,7,8)/CRV:4.4,9.4/rA:20nB4HHP4OOOCHHHCHHHCHHHI/rB:s1;s1;s1;s4;s4;s4;s6;s8;s8;s8;s5;s12;s12;s12;s7;s16;s16;s16;s1;/rC:-.126,-1.1463,1.9631;.7552,-.7585,2.7008;.0512,-2.2671,1.5217;.0008,-.0236,.433;-.3676,1.498,.7031;1.4832,.0974,-.1706;-.8055,-.481,-.8845;2.2022,-1.039,-.6303;1.6504,-1.5483,-1.4347;3.1589,-.6733,-1.021;2.3911,-1.7441,.1932;-.2367,2.5158,-.2825;-.7532,3.4004,.1069;.824,2.7482,-.452;-.7012,2.2048,-1.2299;-2.077,-1.1238,-.8605;-2.333,-1.3467,-1.9034;-2.036,-2.058,-.2817;-2.8427,-.4672,-.4226;-2.1434,-.9504,2.9177; Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 54 C1[X(C3H11BIO3P)] RwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.71953100000002 AuxInfo=1/0/N:8,12,16,1,20,6,5,7,4/E:(1,2,3)(6,7,8)/CRV:4.4,9.4/rA:20nB4HHP4OOOCHHHCHHHCHHHI/rB:s1;s1;s1;s4;s4;s4;s6;s8;s8;s8;s5;s12;s12;s12;s7;s16;s16;s16;s1;/rC:-.126,-1.1463,1.9631;.7552,-.7585,2.7008;.0512,-2.2671,1.5217;.0008,-.0236,.433;-.3676,1.498,.7031;1.4832,.0974,-.1706;-.8055,-.481,-.8845;2.2022,-1.039,-.6303;1.6504,-1.5483,-1.4347;3.1589,-.6733,-1.021;2.3911,-1.7441,.1932;-.2367,2.5158,-.2825;-.7532,3.4004,.1069;.824,2.7482,-.452;-.7012,2.2048,-1.2299;-2.077,-1.1238,-.8605;-2.333,-1.3467,-1.9034;-2.036,-2.058,-.2817;-2.8427,-.4672,-.4226;-2.1434,-.9504,2.9177; 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 11 1 1 31 16 16 16 12 1 1 1 12 1 1 1 12 1 1 1 127 11.0093053 1.0078250 1.0078250 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 126.9004000 3 1 1 1 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 5 2.7500000 1.0000000 1.0000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5830.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "103_I.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 1 4 4 4 5 6 7 8 8 8 12 12 12 16 16 16 2 3 4 20 5 6 7 12 8 16 9 10 11 13 14 15 17 18 19 1.2129 1.2176 1.9021 2.2404 1.5887 1.6051 1.6109 1.4228 1.4212 1.425 1.1004 1.0963 1.1004 1.0959 1.099 1.1 1.0967 1.0997 1.0996 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 5 5 6 4 4 4 6 6 6 9 9 10 5 5 5 13 13 14 7 7 7 17 17 18 1 1 1 1 1 1 4 4 4 4 4 4 5 6 7 8 8 8 8 8 8 12 12 12 12 12 12 16 16 16 16 16 16 3 4 20 4 20 20 5 6 7 6 7 7 12 8 16 9 10 11 10 11 11 13 14 15 14 15 15 17 18 19 18 19 19 114.1437 104.6016 111.5404 104.002 111.4737 110.5596 114.4009 114.1162 117.1874 101.8823 107.1524 100.1448 123.0961 121.9082 124.1246 110.6664 106.8567 110.9252 109.3554 109.669 109.31 106.7365 110.2948 110.8263 109.8128 109.5872 109.5424 106.4952 111.02 111.0178 109.6688 109.7283 108.8827 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 2 2 2 3 3 3 20 20 20 1 6 7 1 5 7 1 5 6 4 4 4 4 4 4 4 4 4 1 1 1 1 1 1 1 1 1 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 12 12 12 8 8 8 16 16 16 5 6 7 5 6 7 5 6 7 12 12 12 8 8 8 16 16 16 13 14 15 9 10 11 17 18 19 -66.9371 49.8576 166.4021 173.0243 -70.181 46.3635 53.257 170.0517 -73.4038 175.0086 51.3709 -53.3027 59.4337 -176.7364 -66.6274 36.0174 -94.117 159.9725 168.302 -72.4512 49.0319 58.9576 177.9317 -63.0048 -177.3597 -58.0294 63.2394 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. local minimum 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. 0.00105 0.00143 0.00155 0.00283 0.00433 0.00587 0.00794 0.02912 0.03532 0.04954 0.05531 0.08316 0.08503 0.08548 0.08557 0.08571 0.08623 0.08643 0.09593 0.10911 0.12166 0.12915 0.12963 0.13307 0.13708 0.14207 0.14578 0.14958 0.15512 0.17175 0.19057 0.19188 0.19277 0.19307 0.19486 0.19542 0.22936 0.23402 0.28086 0.33597 0.33898 0.34392 0.34415 0.34617 0.34673 0.35257 0.35391 0.35527 0.36442 0.37117 0.39291 0.41751 0.42626 0.44418 Angle between quadratic step and forces= 79.73 degrees. 1 2 0.00080757 0.00000076 0.00000074 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.29208 2.30088 3.59439 4.23371 3.00222 3.03327 3.04420 2.68863 2.68561 2.69283 2.07951 2.07167 2.07946 2.07095 2.07680 2.07876 2.07253 2.07816 2.07795 1.99218 1.82564 1.94675 1.81518 1.94558 1.92963 1.99667 1.99170 2.04531 1.77818 1.87016 1.74786 2.14843 2.12770 2.16638 1.93149 1.86500 1.93601 1.90861 1.91409 1.90782 1.86290 1.92501 1.93428 1.91659 1.91266 1.91188 1.85869 1.93766 1.93763 1.91408 1.91512 1.90036 -1.16827 0.87018 2.90427 3.01984 -1.22489 0.80920 0.92951 2.96796 -1.28114 3.05448 0.89659 -0.93031 1.03731 -3.08463 -1.16287 0.62862 -1.64265 2.79205 2.93742 -1.26451 0.85577 1.02901 3.10549 -1.09964 -3.09551 -1.01280 1.10374 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 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -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 -0.00000 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 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00007 -0.00000 0.00000 -0.00001 0.00003 0.00002 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00003 0.00006 -0.00004 -0.00003 0.00002 0.00003 0.00003 -0.00002 -0.00005 0.00001 -0.00000 0.00004 -0.00003 0.00004 -0.00006 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00003 0.00004 -0.00005 0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00004 0.00003 -0.00004 -0.00001 0.00001 0.00001 0.00002 0.00003 0.00003 -0.00001 0.00001 0.00001 0.00026 0.00026 0.00022 0.00001 0.00005 0.00006 -0.00029 -0.00029 -0.00032 0.00186 0.00187 0.00187 0.00030 0.00030 0.00030 0.00046 0.00050 0.00043 0.00000 0.00001 -0.00007 -0.00000 0.00000 -0.00001 0.00003 0.00002 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00003 0.00006 -0.00004 -0.00003 0.00002 0.00003 0.00003 -0.00002 -0.00005 0.00001 -0.00000 0.00004 -0.00003 0.00004 -0.00006 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00003 0.00004 -0.00005 0.00000 0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00004 0.00003 -0.00004 -0.00001 0.00001 0.00001 0.00002 0.00003 0.00003 -0.00001 0.00001 0.00001 0.00026 0.00026 0.00022 0.00001 0.00005 0.00006 -0.00029 -0.00029 -0.00032 0.00186 0.00187 0.00187 0.00030 0.00030 0.00030 0.00046 0.00050 0.00043 2.29208 2.30089 3.59433 4.23371 3.00223 3.03326 3.04423 2.68865 2.68560 2.69285 2.07951 2.07167 2.07946 2.07094 2.07680 2.07875 2.07253 2.07816 2.07796 1.99215 1.82570 1.94670 1.81515 1.94561 1.92966 1.99671 1.99168 2.04525 1.77819 1.87016 1.74790 2.14841 2.12774 2.16632 1.93149 1.86500 1.93602 1.90861 1.91408 1.90781 1.86287 1.92504 1.93424 1.91660 1.91268 1.91188 1.85870 1.93765 1.93761 1.91412 1.91515 1.90033 -1.16828 0.87019 2.90428 3.01986 -1.22485 0.80923 0.92950 2.96797 -1.28113 3.05474 0.89686 -0.93009 1.03733 -3.08459 -1.16281 0.62833 -1.64295 2.79173 2.93929 -1.26264 0.85764 1.02930 3.10579 -1.09934 -3.09505 -1.01231 1.10417 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.003710 0.000808 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.052152e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 207 A 197 A 197 356 207 49 49 766.4751194902 20 20 20 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 -0.0124804229 0.000000 1.212916 0.000000 1.217572 2.040039 0.000000 1.902071 2.500447 2.494203 0.000000 2.939154 3.216189 3.875782 1.588708 0.000000 2.947753 3.083424 3.241172 1.605137 2.480040 0.000000 3.002154 3.920068 3.116623 1.610923 2.574608 2.466259 0.000000 3.486806 3.642591 3.281095 2.647192 3.849451 1.421162 3.069530 0.000000 3.855246 4.304401 3.437201 2.921390 4.233563 2.081952 2.733780 1.100431 0.000000 4.463163 4.431368 4.320109 3.536916 4.485903 2.031034 3.971412 1.096279 1.792325 0.000000 3.134639 3.152066 2.741055 2.954828 4.287394 2.085102 3.602049 1.100405 1.799166 1.791800 0.000000 4.297197 4.539296 5.119940 2.648916 1.422761 2.969736 3.109141 4.325038 4.626686 4.716548 5.027747 0.000000 4.950938 5.128430 5.896576 3.521205 2.030580 3.998585 4.006420 5.383926 5.713551 5.759507 6.029946 1.095900 0.000000 4.679951 4.716094 5.444728 3.023786 2.077671 2.745963 3.642786 4.034122 4.484297 4.181144 4.801295 1.098994 1.795893 0.000000 4.664362 5.133538 5.304265 2.867731 2.084994 3.214830 2.709975 4.394515 4.433780 4.819493 5.213577 1.100030 1.794252 1.796284 0.000000 3.432190 4.564896 3.392846 2.683511 3.498713 3.826608 1.424986 4.286246 3.795270 5.257758 4.632418 4.119165 4.812211 4.855405 3.620643 0.000000 4.456566 5.575118 4.273493 3.557548 4.330003 4.433014 2.030002 4.720502 4.015958 5.602946 5.183678 4.684067 5.391898 5.370380 3.966042 1.096738 0.000000 3.085172 4.286579 2.766276 2.966159 4.049485 4.128300 2.089055 4.372842 3.896016 5.426881 4.463528 4.914927 5.620570 5.595282 4.566396 1.099713 1.795579 0.000000 3.678756 4.773446 3.923602 3.002417 3.354893 4.369891 2.088946 5.081424 4.730914 6.034892 5.422386 3.963439 4.427756 4.876861 3.518132 1.099606 1.796149 1.789191 0.000000 2.240385 2.913059 2.915301 3.410313 3.748680 4.877252 4.057880 5.610691 5.804670 6.610953 5.349248 5.088281 5.363077 5.817105 5.407168 3.782751 4.841072 3.387366 3.446737 0.000000 C3H11BIO3P 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 0 252.71953100000002 AuxInfo=1/0/N:8,12,16,1,20,6,5,7,4/E:(1,2,3)(6,7,8)/CRV:4.4,9.4/rA:20nB4HHP4OOOCHHHCHHHCHHHI/rB:s1;s1;s1;s4;s4;s4;s6;s8;s8;s8;s5;s12;s12;s12;s7;s16;s16;s16;s1;/rC:.2743,-1.0755,-.6882;.1604,-1.187,-1.8906;.1525,-2.1217,-.0773;-1.2386,-.0529,-.1559;-1.2354,1.4463,-.6816;-2.6347,-.6008,-.728;-1.5768,-.0037,1.4183;-3.1016,-1.9119,-.4406;-3.2073,-2.0572,.6451;-4.0836,-2.0114,-.9177;-2.419,-2.671,-.8512;-2.3223,2.3422,-.4811;-1.9625,3.3408,-.7535;-3.1694,2.0634,-1.1234;-2.6421,2.3398,.5714;-.5913,.0194,2.4474;-1.1351,.0033,3.3997;.0675,-.8587,2.3824;.0221,.9299,2.3856;2.1715,-.0195,-.1361; 1.3661087 0.4173320 0.4033404 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= 207 207 207 207 207 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -1010.15892665857 -1010.15892666 1 8.213845167102e+02 -3.842063259717e+03 1.244057177281e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572773040 LenY= 1572729750 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. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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. 5982 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=396669530. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 19503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1572864000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. 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 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.15D-14 1.59D-09 XBig12= 4.98D+01 3.97D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.15D-14 1.59D-09 XBig12= 3.75D+00 3.25D-01. 60 vectors produced by pass 2 Test12= 1.15D-14 1.59D-09 XBig12= 9.09D-02 9.64D-02. 60 vectors produced by pass 3 Test12= 1.15D-14 1.59D-09 XBig12= 1.27D-03 7.08D-03. 60 vectors produced by pass 4 Test12= 1.15D-14 1.59D-09 XBig12= 1.31D-05 3.94D-04. 60 vectors produced by pass 5 Test12= 1.15D-14 1.59D-09 XBig12= 9.10D-08 2.91D-05. 41 vectors produced by pass 6 Test12= 1.15D-14 1.59D-09 XBig12= 4.53D-10 2.70D-06. 8 vectors produced by pass 7 Test12= 1.15D-14 1.59D-09 XBig12= 2.18D-12 1.65D-07. 3 vectors produced by pass 8 Test12= 1.15D-14 1.59D-09 XBig12= 1.05D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 412 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.271 7.175 94.419 3.850 3.332 88.711 120.942 9.290 102.930 4.306 2.622 99.105 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) PT587.700S Mon Dec 2 17:26:20 2024 -77.36872 -19.30976 -19.30964 -19.30880 -10.37595 -10.37453 -10.37170 -6.91170 -6.84632 -6.80888 -4.96237 -4.96204 -4.95681 -4.93109 -4.92076 -4.92014 -1.96528 -1.96221 -1.96162 -1.95282 -1.95282 -1.20917 -1.15162 -1.14808 -0.86351 -0.81478 -0.80757 -0.75358 -0.70316 -0.63710 -0.63470 -0.63190 -0.57788 -0.57691 -0.56165 -0.55489 -0.55284 -0.54849 -0.48005 -0.46448 -0.44935 -0.43541 -0.42667 -0.41601 -0.40828 -0.39881 -0.36776 -0.29837 -0.29611 0.07072 0.11011 0.12528 0.14302 0.15582 0.15758 0.17086 0.18409 0.19121 0.19496 0.19996 0.20791 0.21224 0.21594 0.22680 0.24371 0.25643 0.28496 0.30039 0.35711 0.37893 0.39291 0.39480 0.43993 0.47046 0.48330 0.49389 0.51050 0.51919 0.52509 0.52749 0.53271 0.54146 0.54643 0.54929 0.58176 0.58494 0.61756 0.63217 0.64283 0.65603 0.69064 0.70034 0.70837 0.71036 0.71715 0.72064 0.72482 0.72914 0.73561 0.74733 0.75719 0.76643 0.77673 0.77818 0.79999 0.81231 0.85395 0.88196 0.91364 0.93447 0.98776 1.00270 1.04135 1.06487 1.07709 1.11118 1.11681 1.16492 1.20188 1.22182 1.26671 1.26859 1.33841 1.39198 1.40386 1.40985 1.42720 1.49531 1.52333 1.56291 1.56592 1.57894 1.58381 1.59146 1.60537 1.62682 1.63757 1.66898 1.72282 1.78354 1.78656 1.78958 1.79497 1.81971 1.82612 1.84042 1.87066 1.90139 1.90996 1.92677 1.94209 1.95135 1.96940 1.98219 1.99419 2.01305 2.04739 2.17413 2.22886 2.23254 2.24412 2.38096 2.38492 2.39248 2.43083 2.43673 2.44784 2.58659 2.64838 2.65672 2.71246 2.72064 2.72353 2.73359 2.74750 2.80179 2.81260 2.84208 2.89021 2.89197 2.89823 3.00152 3.02918 3.04287 3.06580 3.07062 3.08276 3.16496 3.31701 3.32464 3.36942 3.39569 3.44910 18.86880 18.92318 19.12011 56.66642 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B H H P O O O C H H H C H H H C H H H I -0.228363 0.006628 -0.020794 0.980458 -0.459787 -0.493057 -0.509070 0.129461 0.054974 0.065334 0.069979 0.128521 0.069898 0.063635 0.050873 0.128773 0.060389 0.079755 0.065602 -0.243211 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 5 6 7 8 12 16 20 B P O O O C C C I -0.242529 0.980458 -0.459787 -0.493057 -0.509070 0.319749 0.312927 0.334519 -0.243211 -0.00000 -2.34289676e+00 2.76880781e-01 9.44957039e-01 1.20271085e+02 7.17488409e+00 9.44189313e+01 3.85036567e+00 3.33223465e+00 8.87106450e+01 -3.3291 -0.0014 0.0006 0.0008 3.5714 8.0008 44.6642 56.7001 69.8891 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.6589 56.6848 69.8814 76.4252 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1010.1589267 1.474E-9 3.602E-6 0.154354 0.1677891 -1009.9911375 -1009.9901933 -1010.0472751 1.6885784,1.0110194,-2.6995978,-1.0685884,-0.5194789,0.6873347 C01 [X(C3H11B1I1O3P1)] 0.7287734 0.5392265 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-0.0233777 0.004448 -0.0246481 0.0651904 -0.028162 0.273711 0.0655669 -0.0198134 0.0494161 0.8177693 -0.2825534 -0.0266514 -0.5458137 0.5067109 0.052119 0.0715144 0.0266526 0.0329072 -0.0786133 0.0175997 0.0397116 -0.0122741 0.0353893 -0.0701787 -0.077065 0.0352457 0.003418 0.0117594 0.0379019 0.0010557 0.0875883 0.0312365 0.0316765 -0.0247624 -0.0573236 -0.039221 0.0079886 -0.0506533 -0.0413391 0.0662421 -0.0616569 0.7992665 0.3237486 0.2549496 0.315234 0.3564772 0.1153089 0.0173282 0.011004 0.2298396 0.0172774 -0.041226 -0.0138224 -0.0445902 0.0735962 -0.0222171 -0.0669586 -0.046072 -0.1042919 -0.0142489 0.0077558 -0.0573157 -0.0300385 -0.029113 0.0538978 0.0198532 0.0831997 0.0648921 -0.0492093 -0.013153 -0.002312 0.0350706 -0.0121843 -0.0689251 0.0694039 -0.0374241 0.0875902 -0.4835499 -0.0144158 0.1907459 0.0007823 -0.219996 0.0283331 0.1559439 0.0373519 -0.3953517 111.2217273|0.4100886|90.66478|-15.3750108|-4.2335836|101.5141538 -0.000004529 0.000005095 -0.000011025 -0.000003274 -0.000000952 0.000003768 0.000000075 -0.000001185 -0.000001473 0.000007177 0.000002784 0.000010393 -0.000004617 -0.000002395 0.000005141 -0.000002243 -0.000004997 0.000004102 0.000000538 -0.000001755 -0.000008333 0.000001147 0.000001893 0.000002840 0.000002466 -0.000000070 0.000001351 0.000001381 -0.000000450 0.000003383 -0.000000083 -0.000000446 0.000001925 0.000000282 0.000002794 -0.000006113 0.000001341 -0.000000101 0.000001237 0.000000495 -0.000000810 0.000001111 0.000000823 0.000000113 0.000000872 -0.000004229 -0.000000769 -0.000007774 0.000002262 0.000000855 -0.000002991 0.000002233 0.000001180 0.000005377 0.000000818 -0.000000380 0.000000192 -0.000002063 -0.000000405 -0.000003983 252.71953100000002 AuxInfo=1/0/N:8,12,16,1,20,6,5,7,4/E:(1,2,3)(6,7,8)/CRV:4.4,9.4/rA:20nB4HHP4OOOCHHHCHHHCHHHI/rB:s1;s1;s1;s4;s4;s4;s6;s8;s8;s8;s5;s12;s12;s12;s7;s16;s16;s16;s1;/rC:-.126,-1.1463,1.9631;.7552,-.7585,2.7008;.0512,-2.2671,1.5217;.0008,-.0236,.433;-.3676,1.498,.7031;1.4832,.0974,-.1706;-.8055,-.481,-.8845;2.2022,-1.039,-.6303;1.6504,-1.5483,-1.4347;3.1589,-.6733,-1.021;2.3911,-1.7441,.1932;-.2367,2.5158,-.2825;-.7532,3.4004,.1069;.824,2.7482,-.452;-.7012,2.2048,-1.2299;-2.077,-1.1238,-.8605;-2.333,-1.3467,-1.9034;-2.036,-2.058,-.2817;-2.8427,-.4672,-.4226;-2.1434,-.9504,2.9177; Gaussian 16 2-Dec-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 54 C1[X(C3H11BIO3P)] RwB97XD 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 0 252.71953100000002 AuxInfo=1/0/N:8,12,16,1,20,6,5,7,4/E:(1,2,3)(6,7,8)/CRV:4.4,9.4/rA:20nB4HHP4OOOCHHHCHHHCHHHI/rB:s1;s1;s1;s4;s4;s4;s6;s8;s8;s8;s5;s12;s12;s12;s7;s16;s16;s16;s1;/rC:-.126,-1.1463,1.9631;.7552,-.7585,2.7008;.0512,-2.2671,1.5217;.0008,-.0236,.433;-.3676,1.498,.7031;1.4832,.0974,-.1706;-.8055,-.481,-.8845;2.2022,-1.039,-.6303;1.6504,-1.5483,-1.4347;3.1589,-.6733,-1.021;2.3911,-1.7441,.1932;-.2367,2.5158,-.2825;-.7532,3.4004,.1069;.824,2.7482,-.452;-.7012,2.2048,-1.2299;-2.077,-1.1238,-.8605;-2.333,-1.3467,-1.9034;-2.036,-2.058,-.2817;-2.8427,-.4672,-.4226;-2.1434,-.9504,2.9177; chk=103_I.chk Mem=12000MB NProc=12 #p wB97xD/Def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 11 1 1 31 16 16 16 12 1 1 1 12 1 1 1 12 1 1 1 127 11.0093053 1.0078250 1.0078250 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 126.9004000 3 1 1 1 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 5 2.7500000 1.0000000 1.0000000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5830.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "103_I.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 524 A 463 A 463 722 524 49 49 766.4751194902 20 20 20 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 -0.0124804229 0.000000 1.212916 0.000000 1.217572 2.040039 0.000000 1.902071 2.500447 2.494203 0.000000 2.939154 3.216189 3.875782 1.588708 0.000000 2.947753 3.083424 3.241172 1.605137 2.480040 0.000000 3.002154 3.920068 3.116623 1.610923 2.574608 2.466259 0.000000 3.486806 3.642591 3.281095 2.647192 3.849451 1.421162 3.069530 0.000000 3.855246 4.304401 3.437201 2.921390 4.233563 2.081952 2.733780 1.100431 0.000000 4.463163 4.431368 4.320109 3.536916 4.485903 2.031034 3.971412 1.096279 1.792325 0.000000 3.134639 3.152066 2.741055 2.954828 4.287394 2.085102 3.602049 1.100405 1.799166 1.791800 0.000000 4.297197 4.539296 5.119940 2.648916 1.422761 2.969736 3.109141 4.325038 4.626686 4.716548 5.027747 0.000000 4.950938 5.128430 5.896576 3.521205 2.030580 3.998585 4.006420 5.383926 5.713551 5.759507 6.029946 1.095900 0.000000 4.679951 4.716094 5.444728 3.023786 2.077671 2.745963 3.642786 4.034122 4.484297 4.181144 4.801295 1.098994 1.795893 0.000000 4.664362 5.133538 5.304265 2.867731 2.084994 3.214830 2.709975 4.394515 4.433780 4.819493 5.213577 1.100030 1.794252 1.796284 0.000000 3.432190 4.564896 3.392846 2.683511 3.498713 3.826608 1.424986 4.286246 3.795270 5.257758 4.632418 4.119165 4.812211 4.855405 3.620643 0.000000 4.456566 5.575118 4.273493 3.557548 4.330003 4.433014 2.030002 4.720502 4.015958 5.602946 5.183678 4.684067 5.391898 5.370380 3.966042 1.096738 0.000000 3.085172 4.286579 2.766276 2.966159 4.049485 4.128300 2.089055 4.372842 3.896016 5.426881 4.463528 4.914927 5.620570 5.595282 4.566396 1.099713 1.795579 0.000000 3.678756 4.773446 3.923602 3.002417 3.354893 4.369891 2.088946 5.081424 4.730914 6.034892 5.422386 3.963439 4.427756 4.876861 3.518132 1.099606 1.796149 1.789191 0.000000 2.240385 2.913059 2.915301 3.410313 3.748680 4.877252 4.057880 5.610691 5.804670 6.610953 5.349248 5.088281 5.363077 5.817105 5.407168 3.782751 4.841072 3.387366 3.446737 0.000000 C3H11BIO3P 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 0 252.71953100000002 AuxInfo=1/0/N:8,12,16,1,20,6,5,7,4/E:(1,2,3)(6,7,8)/CRV:4.4,9.4/rA:20nB4HHP4OOOCHHHCHHHCHHHI/rB:s1;s1;s1;s4;s4;s4;s6;s8;s8;s8;s5;s12;s12;s12;s7;s16;s16;s16;s1;/rC:.2743,-1.0755,-.6882;.1604,-1.187,-1.8906;.1525,-2.1217,-.0773;-1.2386,-.0529,-.1559;-1.2354,1.4463,-.6816;-2.6347,-.6008,-.728;-1.5768,-.0037,1.4183;-3.1016,-1.9119,-.4406;-3.2073,-2.0572,.6451;-4.0836,-2.0114,-.9177;-2.419,-2.671,-.8512;-2.3223,2.3422,-.4811;-1.9625,3.3408,-.7535;-3.1694,2.0634,-1.1234;-2.6421,2.3398,.5714;-.5913,.0194,2.4474;-1.1351,.0033,3.3997;.0675,-.8587,2.3824;.0221,.9299,2.3856;2.1715,-.0195,-.1361; 1.3661087 0.4173320 0.4033404 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= 520 520 520 520 520 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -1010.48372250050 -1010.54630006014 -0.062577559636 -1010.74078886937 -0.194488809236 -1010.74138669345 -0.000597824078 -1010.74142040737 -0.000033713918 -1010.74142592871 -0.000005521343 -1010.74142619317 -0.000000264458 -1010.74142625076 -0.000000057589 -1010.74142625643 -0.000000005674 -1010.74142625684 -0.000000000411 -1010.74142625698 -0.000000000136 -1010.74142626 11 8.237925891171e+02 -3.845752350019e+03 1.244755695578e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572303534 LenY= 1572028434 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. PT882.800S Mon Dec 2 17:27:37 2024 -77.35260 -19.30646 -19.30528 -19.30491 -10.36102 -10.36017 -10.35621 -6.91428 -6.83640 -6.78335 -4.93187 -4.93166 -4.93160 -4.92707 -4.92377 -4.92342 -1.96633 -1.96387 -1.96354 -1.95680 -1.95680 -1.21680 -1.16352 -1.15995 -0.86469 -0.82038 -0.81363 -0.75689 -0.70715 -0.63684 -0.63346 -0.63066 -0.57946 -0.57796 -0.56463 -0.55608 -0.55356 -0.54925 -0.48209 -0.46545 -0.45198 -0.43803 -0.42911 -0.41868 -0.41112 -0.40143 -0.36905 -0.30220 -0.30081 0.06061 0.09191 0.10253 0.11805 0.12824 0.13380 0.14549 0.15464 0.16287 0.16340 0.16747 0.17316 0.18770 0.18807 0.19084 0.19704 0.20052 0.22080 0.23073 0.23269 0.25021 0.25352 0.26381 0.27639 0.27918 0.28588 0.28903 0.29818 0.29962 0.31122 0.32773 0.33368 0.34460 0.35704 0.37852 0.38329 0.40356 0.41354 0.41783 0.42490 0.44403 0.44554 0.45015 0.45846 0.47698 0.48719 0.49343 0.49647 0.50740 0.51343 0.51710 0.52285 0.52860 0.53437 0.53489 0.54330 0.55383 0.56133 0.57475 0.58550 0.60134 0.61903 0.63423 0.64696 0.65178 0.66429 0.67387 0.70302 0.71574 0.71821 0.73118 0.75814 0.76617 0.77820 0.79210 0.80723 0.81804 0.83285 0.84783 0.85341 0.86136 0.87209 0.88524 0.90206 0.91780 0.91886 0.93014 0.93352 0.95746 0.97327 0.97999 0.98354 0.98681 0.99507 1.00385 1.00797 1.01936 1.02528 1.03503 1.04139 1.04837 1.05943 1.07502 1.09499 1.10174 1.11222 1.12002 1.12540 1.13372 1.14601 1.15490 1.16211 1.17102 1.18881 1.20162 1.21033 1.23173 1.25290 1.26541 1.27094 1.28379 1.30025 1.30616 1.31644 1.33863 1.36023 1.37728 1.38676 1.41296 1.42366 1.42586 1.43790 1.44933 1.45778 1.46287 1.47293 1.48649 1.48885 1.50019 1.51489 1.52041 1.52854 1.53301 1.54570 1.54778 1.55770 1.56831 1.57402 1.57908 1.59817 1.60619 1.61474 1.62961 1.64059 1.65136 1.68202 1.70040 1.73235 1.74958 1.75307 1.75718 1.78758 1.79830 1.84269 1.90523 1.91645 1.93146 1.96203 1.96578 1.97290 1.98689 2.02318 2.06134 2.06651 2.10529 2.11363 2.13709 2.15407 2.15891 2.17767 2.19401 2.21139 2.22864 2.25605 2.27720 2.28808 2.30886 2.32755 2.34001 2.36266 2.36466 2.38618 2.43535 2.46252 2.50186 2.51779 2.53343 2.56915 2.58679 2.59653 2.60833 2.61199 2.64016 2.64909 2.65927 2.67434 2.68562 2.70001 2.76164 2.78057 2.79289 2.82588 2.83784 2.85182 2.85461 2.86717 2.87153 2.89094 2.92486 2.93203 2.96182 2.97590 2.97973 2.98404 3.00426 3.01747 3.03067 3.04384 3.04972 3.05810 3.08577 3.11388 3.14043 3.15617 3.16076 3.18335 3.18530 3.19681 3.20787 3.21344 3.22914 3.23353 3.25251 3.26437 3.28290 3.29731 3.31315 3.34527 3.37707 3.38628 3.39694 3.40006 3.40757 3.41594 3.44475 3.49716 3.51033 3.51900 3.52543 3.54217 3.55167 3.56593 3.57479 3.59476 3.65750 3.66872 3.67849 3.68299 3.68621 3.69535 3.70065 3.71611 3.73155 3.74196 3.77302 3.79678 3.84105 3.85060 3.86192 3.87012 3.87361 3.88359 3.90092 3.91653 3.92206 3.93713 4.00958 4.05622 4.06135 4.06649 4.07637 4.08423 4.10019 4.10547 4.13628 4.14491 4.14898 4.16154 4.17734 4.24706 4.25126 4.25880 4.26668 4.28253 4.28728 4.29560 4.30307 4.31147 4.32751 4.33851 4.38547 4.42810 4.52772 4.54467 4.55838 4.57559 4.57957 4.58526 4.59933 4.60725 4.62641 4.63756 4.64112 4.74366 4.80421 4.84139 4.85530 4.85983 4.88174 4.91124 4.96182 4.97011 4.97276 4.98582 4.99173 4.99642 5.04689 5.07325 5.08468 5.09207 5.10014 5.11311 5.15803 5.19619 5.19859 5.28274 5.30076 5.30711 5.32781 5.33881 5.34010 5.34970 5.36458 5.36581 5.38113 5.39949 5.40672 5.51827 5.53788 5.54134 5.58793 5.59236 5.59583 5.61529 5.64067 5.66092 5.66580 5.68803 5.70998 5.84962 5.91514 5.95090 5.98194 6.00677 6.02601 6.13134 6.14520 6.16955 6.19028 6.30837 6.38083 6.54633 6.62505 6.66034 6.67271 6.73915 6.74861 6.82059 6.83922 6.97956 7.03442 7.04245 7.19174 7.22905 7.26208 7.31310 7.34992 7.45184 8.11823 8.43802 8.51915 15.12508 16.29818 23.56050 23.56356 23.57064 34.83827 34.86873 35.03768 43.00967 44.11192 44.14488 44.25377 119.78648 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 B H H P O O O C H H H C H H H C H H H I -0.302151 0.041662 0.015572 0.749505 -0.299017 -0.337763 -0.345917 -0.116854 0.111150 0.115551 0.111939 -0.124025 0.121701 0.113511 0.103045 -0.121850 0.115330 0.118971 0.118421 -0.188780 -0.00000 -5.9172 0.6914 2.2123 6.3550 -81.0041 -77.2473 -80.9843 1.6631 2.0128 -0.1950 -1.2589 2.4980 -1.2391 1.6631 2.0128 -0.1950 36.3611 20.8706 18.4334 -3.2599 0.4144 -6.0174 20.5617 4.1897 -3.1922 0.2949 -1926.6062 -630.3694 -498.7500 48.1456 23.8482 -9.5116 -14.2303 -22.3368 -8.8427 -382.1667 -431.4953 -203.9206 2.0977 11.9055 -0.2562 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2024-12-02T00:00:00.000 0 coments 0 1 Version=ES64L-G16RevC.02 State=1-A HF=-1010.7414263 RMSD=9.570e-09 Dipole=0.7688421,0.5589959,-2.3124855 Quadrupole=1.4767954,1.0478667,-2.5246621,-0.9932594,-0.4079391,0.6298944 PG=C01 [X(C3H11B1I1O3P1)] 0 -0.1260354597 -1.146310334 1.9631201077 0 0.7552287848 -0.7585424351 2.7008023416 0 0.0512221854 -2.2671003203 1.5216558289 0 0.0008222347 -0.0235934079 0.4329934765 0 -0.3676184515 1.498022106 0.7030530343 0 1.4832238565 0.0974036531 -0.1705878508 0 -0.8054942113 -0.4810409667 -0.8844547917 0 2.2021721563 -1.0390348678 -0.6302862251 0 1.6504379965 -1.5483467204 -1.4347362898 0 3.1589113323 -0.6732540692 -1.0210328103 0 2.3910928919 -1.7440894395 0.1931803866 0 -0.2367424272 2.5157767333 -0.2824907083 0 -0.7532130429 3.4004365909 0.106907434 0 0.823950519 2.7481598549 -0.4519511313 0 -0.701227807 2.2048013912 -1.2299153362 0 -2.0770460695 -1.1238217983 -0.8605267571 0 -2.3329761693 -1.346714284 -1.9034326739 0 -2.0359873747 -2.0579770716 -0.2817032429 0 -2.8427026404 -0.4672048897 -0.4226248602 0 -2.1434060237 -0.950381345 2.917663008