Gaussian 16 GINC-DEPAZ15 ALCAMI Optimization EPN CONF18 gas EM64L-G16RevC.01 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 35 35 84 84 562 (5D, 7F) 6-311+G(d,p) 99 99 C1[X(C14H14NO4PS)] C1[X(C14H14NO4PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 309.19286099999977 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;7;3;4;5;6;2;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9617,1.8652,-1.7319;1.5208,.9944,-.119;.3468,.866,1.0331;2.6551,1.7003,.7533;-5.5022,-.5267,-.557;-4.822,-2.456,.0711;-4.6599,-1.2775,-.1305;2.13,-.6891,-.252;-.8737,.34,.726;2.733,-1.3036,.8461;1.9452,-1.398,-1.4322;2.8236,3.1238,.7873;3.151,-2.6194,.7524;2.3604,-2.719,-1.5165;-1.1135,-1.0075,.961;-1.8676,1.1579,.2046;2.9618,-3.3287,-.4272;-3.3463,-.7169,.1678;-2.3584,-1.5411,.6832;-3.1137,.6285,-.0722;1.7253,3.828,1.5514;2.8824,-.759,1.7692;1.4797,-.9134,-2.281;3.7902,3.2748,1.2658;2.8882,3.5027,-.2353;3.6239,-3.0944,1.6017;2.2159,-3.2696,-2.4362;-.3286,-1.6332,1.3641;-1.6628,2.202,.016;3.2878,-4.3582,-.4954;-2.5536,-2.5876,.8644;-3.8928,1.2574,-.4764;.7733,3.7787,1.024;1.5939,3.4045,2.5463;1.9842,4.8812,1.664; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488985/Gau-3108904.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488985/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 Optimization EPN CONF18 gas 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 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 4 5 6 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 21 21 21 2 3 4 8 9 12 7 7 18 10 11 15 16 13 22 14 23 21 24 25 17 26 17 27 19 28 20 29 30 19 20 31 32 33 34 35 1.9163 1.6499 1.5955 1.7953 1.364 1.4339 1.2063 1.2066 1.459 1.3953 1.389 1.3887 1.3888 1.3838 1.0822 1.3873 1.0826 1.5119 1.0891 1.0924 1.3894 1.0819 1.3856 1.0816 1.3827 1.0817 1.3819 1.0806 1.082 1.386 1.3863 1.0798 1.0798 1.0894 1.0893 1.0904 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|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 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 1 1 1 3 3 4 2 2 5 5 6 2 2 10 3 3 15 8 8 13 8 8 14 4 4 4 21 21 24 10 10 17 11 11 17 9 9 19 9 9 20 13 13 14 7 7 19 15 15 18 16 16 18 12 12 12 33 33 34 2 2 2 2 2 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 3 4 8 4 8 8 9 12 6 18 18 10 11 11 15 16 16 13 22 22 14 23 23 21 24 25 24 25 25 17 26 26 17 27 27 19 28 28 20 29 29 14 30 30 19 20 20 18 31 31 18 32 32 33 34 35 34 35 35 114.5496 117.8113 117.5645 99.1219 102.7191 102.3652 120.6327 122.3912 124.9779 117.5057 117.5161 120.0855 119.7604 120.0913 119.3803 119.8534 120.7575 119.7381 120.6214 119.6395 119.8535 119.6661 120.4802 112.8934 104.6167 109.2095 110.9855 110.7662 108.0985 120.114 119.7625 120.1234 120.0729 119.7649 120.1619 119.734 119.9369 120.3285 119.6627 119.9304 120.4068 120.1286 119.8768 119.9943 119.2954 119.2456 121.459 119.1422 120.2018 120.6557 119.2419 120.1627 120.5944 111.657 111.5986 109.2394 108.6145 107.533 108.0511 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|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 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 1 4 8 1 3 8 1 1 3 3 4 4 2 2 2 2 2 5 5 6 6 2 2 11 11 2 2 10 10 3 3 16 16 3 3 15 15 8 8 22 22 8 8 23 23 4 4 4 24 24 24 25 25 25 10 10 26 26 11 11 27 27 9 9 28 28 9 9 29 29 7 7 20 20 7 7 19 19 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 3 3 3 4 4 4 8 8 8 8 8 8 9 9 12 12 12 18 18 18 18 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 21 21 21 21 21 21 21 21 21 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 9 9 9 12 12 12 10 11 10 11 10 11 15 16 21 24 25 19 20 19 20 13 22 13 22 14 23 14 23 19 28 19 28 20 29 20 29 17 26 17 26 17 27 17 27 33 34 35 33 34 35 33 34 35 14 30 14 30 13 30 13 30 18 31 18 31 18 32 18 32 15 31 15 31 16 32 16 32 51.5203 177.8793 -77.1348 30.0028 -94.0845 160.6384 170.5183 -12.3592 -62.7341 114.3883 39.7322 -143.1454 95.0962 -85.9727 71.8371 -167.3735 -51.8527 178.7986 -1.2716 -1.0334 178.8964 177.3889 -2.9729 0.276 179.9143 -177.0549 3.0835 0.0673 -179.7943 178.4188 -1.3084 -0.5023 179.7705 -178.3063 1.8089 0.6097 -179.2751 -0.4834 179.6398 179.8748 -0.002 -0.2036 -179.9964 179.6569 -0.1359 -69.2982 52.4765 171.8927 173.6133 -64.612 54.8042 53.5282 175.3029 -65.2808 0.349 -179.8421 -179.7747 0.0343 -0.0033 -179.812 179.7887 -0.0201 0.2517 -179.9093 179.9779 -0.1832 -0.4643 179.9123 179.42 -0.2034 179.8117 -0.0265 -0.1165 -179.9547 -179.7045 -0.0827 0.2238 179.8455 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|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|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 583 A 562 A 896 583 1976.4400052259 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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 NBasis= 562 RedAO= T EigKep= 1.05D-06 NBF= 562 NBsUse= 562 1.00D-06 EigRej= -1.00D+00 NBFU= 562 Berny optimization. local minimum Step number 17 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00250 0.00537 0.00771 0.00943 0.01769 0.01867 0.01877 0.02129 0.02198 0.02228 0.02243 0.02245 0.02250 0.02258 0.02264 0.02269 0.02273 0.02274 0.02277 0.02287 0.02292 0.02299 0.02302 0.02350 0.05119 0.05456 0.05747 0.05902 0.08953 0.11189 0.11395 0.12156 0.13927 0.14565 0.15638 0.15947 0.15973 0.15998 0.16000 0.16000 0.16001 0.16002 0.16008 0.16018 0.16107 0.16549 0.20236 0.20588 0.21096 0.21989 0.22007 0.22022 0.22465 0.23163 0.23556 0.23943 0.24478 0.25004 0.25205 0.25898 0.26326 0.27400 0.30493 0.33952 0.33957 0.34779 0.34837 0.34913 0.35098 0.35345 0.35696 0.35732 0.35756 0.35779 0.35798 0.35837 0.36017 0.36037 0.36690 0.41634 0.42518 0.42983 0.43276 0.43888 0.44676 0.45155 0.47067 0.47677 0.47824 0.47936 0.48101 0.48185 0.49528 0.50399 0.52198 0.53433 0.94572 1.01712 -3.21502987e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.66628 3.15133 3.03439 3.41804 2.60890 2.75362 2.31556 2.31645 2.79142 2.64852 2.63994 2.63664 2.63551 2.62875 2.04668 2.63353 2.04751 2.86758 2.05956 2.06538 2.63853 2.04845 2.63308 2.04795 2.62338 2.04481 2.62408 2.04339 2.04874 2.63174 2.63181 2.04276 2.04284 2.06233 2.06324 2.06703 1.99210 2.06322 2.05688 1.71901 1.79884 1.78473 2.12638 2.15097 2.17311 2.05531 2.05477 2.08924 2.09291 2.09860 2.07564 2.08946 2.11757 2.08868 2.09296 2.10153 2.08952 2.08954 2.10413 1.95522 1.80988 1.89280 1.95050 1.94896 1.90042 2.09624 2.09037 2.09658 2.09637 2.08930 2.09752 2.08552 2.08193 2.11573 2.08334 2.08228 2.11749 2.09694 2.09259 2.09365 2.07591 2.07724 2.13003 2.07391 2.11955 2.08973 2.07601 2.11803 2.08915 1.93902 1.93407 1.90746 1.89477 1.89082 1.89671 1.04720 -3.03324 -1.20458 0.57037 -1.58201 2.86077 2.88618 -0.33030 -1.18589 1.88081 0.59194 -2.62454 1.64238 -1.53321 1.32040 -2.85664 -0.83855 3.12756 -0.01538 -0.01479 3.12545 3.06743 -0.08008 0.00098 3.13665 -3.06360 0.08002 0.00270 -3.13687 3.10495 -0.04148 -0.00207 3.13468 -3.10469 0.04982 0.00206 -3.12662 -0.00523 3.13474 -3.14088 -0.00091 -0.00211 3.14022 3.13744 -0.00342 -1.14414 0.96382 3.05354 3.11655 -1.05867 1.03105 0.98297 3.09093 -1.10254 0.00584 -3.13848 -3.13413 0.00474 -0.00214 -3.14100 3.13871 -0.00015 0.00104 -3.14123 -3.13562 0.00530 -0.00102 -3.14022 3.12739 -0.01181 3.14015 -0.00077 -0.00004 -3.14097 -3.14016 -0.00092 0.00004 3.13927 0.00000 -0.00001 0.00002 -0.00000 -0.00001 -0.00004 0.00002 0.00002 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 -0.00001 -0.00000 0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -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 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 3.66624 3.15128 3.03443 3.41805 2.60885 2.75339 2.31558 2.31647 2.79145 2.64851 2.63994 2.63664 2.63552 2.62875 2.04668 2.63353 2.04751 2.86764 2.05957 2.06540 2.63853 2.04845 2.63309 2.04795 2.62338 2.04482 2.62407 2.04340 2.04874 2.63173 2.63181 2.04276 2.04284 2.06234 2.06324 2.06702 1.99214 2.06321 2.05692 1.71898 1.79881 1.78472 2.12650 2.15107 2.17311 2.05534 2.05473 2.08923 2.09289 2.09861 2.07562 2.08947 2.11758 2.08867 2.09295 2.10154 2.08951 2.08954 2.10413 1.95522 1.80998 1.89289 1.95045 1.94889 1.90036 2.09624 2.09036 2.09658 2.09637 2.08929 2.09752 2.08551 2.08190 2.11576 2.08332 2.08227 2.11752 2.09695 2.09259 2.09365 2.07586 2.07725 2.13007 2.07389 2.11958 2.08971 2.07599 2.11806 2.08914 1.93898 1.93401 1.90750 1.89476 1.89087 1.89673 1.04734 -3.03311 -1.20448 0.57014 -1.58225 2.86057 2.88624 -0.33025 -1.18579 1.88091 0.59200 -2.62449 1.64267 -1.53292 1.32058 -2.85645 -0.83834 3.12759 -0.01536 -0.01477 3.12547 3.06742 -0.08010 0.00097 3.13664 -3.06358 0.08003 0.00271 -3.13687 3.10493 -0.04151 -0.00210 3.13464 -3.10468 0.04982 0.00208 -3.12661 -0.00523 3.13474 -3.14088 -0.00090 -0.00212 3.14021 3.13744 -0.00342 -1.14437 0.96351 3.05325 3.11623 -1.05907 1.03066 0.98280 3.09069 -1.10276 0.00584 -3.13848 -3.13413 0.00473 -0.00214 -3.14100 3.13872 -0.00014 0.00106 -3.14123 -3.13559 0.00531 -0.00102 -3.14022 3.12740 -0.01180 3.14015 -0.00076 -0.00004 -3.14095 -3.14017 -0.00093 0.00002 3.13926 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000006 0.001409 0.000358 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.584009e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 4 5 6 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 21 21 21 2 3 4 8 9 12 7 7 18 10 11 15 16 13 22 14 23 21 24 25 17 26 17 27 19 28 20 29 30 19 20 31 32 33 34 35 1.9401 1.6676 1.6057 1.8087 1.3806 1.4572 1.2253 1.2258 1.4772 1.4015 1.397 1.3952 1.3947 1.3911 1.0831 1.3936 1.0835 1.5175 1.0899 1.0929 1.3963 1.084 1.3934 1.0837 1.3882 1.0821 1.3886 1.0813 1.0841 1.3927 1.3927 1.081 1.081 1.0913 1.0918 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 1 1 1 3 3 4 2 2 5 5 6 2 2 10 3 3 15 8 8 13 8 8 14 4 4 4 21 21 24 10 10 17 11 11 17 9 9 19 9 9 20 13 13 14 7 7 19 15 15 18 16 16 18 12 12 12 33 33 34 2 2 2 2 2 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 3 4 8 4 8 8 9 12 6 18 18 10 11 11 15 16 16 13 22 22 14 23 23 21 24 25 24 25 25 17 26 26 17 27 27 19 28 28 20 29 29 14 30 30 19 20 20 18 31 31 18 32 32 33 34 35 34 35 35 114.1391 118.214 117.8508 98.4921 103.0662 102.2575 121.8327 123.2414 124.5099 117.7605 117.7296 119.7044 119.9147 120.2409 118.9257 119.7173 121.3276 119.6726 119.9178 120.4087 119.7206 119.7217 120.5576 112.0258 103.6985 108.4494 111.7554 111.6672 108.8859 120.1057 119.7692 120.1251 120.1133 119.7078 120.1789 119.4914 119.2856 121.2224 119.3664 119.3061 121.3233 120.146 119.8965 119.9573 118.941 119.0173 122.0417 118.8263 121.4413 119.7324 118.9466 121.3539 119.6994 111.0977 110.8143 109.2892 108.5625 108.3362 108.6733 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 1 4 8 1 3 8 1 1 3 3 4 4 2 2 2 2 2 5 5 6 6 2 2 11 11 2 2 10 10 3 3 16 16 3 3 15 15 8 8 22 22 8 8 23 23 4 4 4 24 24 24 25 25 25 10 10 26 26 11 11 27 27 9 9 28 28 9 9 29 29 7 7 20 20 7 7 19 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 3 3 3 4 4 4 8 8 8 8 8 8 9 9 12 12 12 18 18 18 18 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 21 21 21 21 21 21 21 21 21 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 9 9 9 12 12 12 10 11 10 11 10 11 15 16 21 24 25 19 20 19 20 13 22 13 22 14 23 14 23 19 28 19 28 20 29 20 29 17 26 17 26 17 27 17 27 33 34 35 33 34 35 33 34 35 14 30 14 30 13 30 13 30 18 31 18 31 18 32 18 32 15 31 15 31 16 32 16 59.9999 -173.7917 -69.0171 32.6797 -90.6423 163.9102 165.366 -18.9248 -67.9464 107.7627 33.9157 -150.3752 94.1017 -87.8467 75.6533 -163.6736 -48.0454 179.1961 -0.8813 -0.8475 179.0751 175.7509 -4.5883 0.056 179.7168 -175.5314 4.5847 0.1545 -179.7294 177.9004 -2.3768 -0.1187 179.6041 -177.8857 2.8543 0.118 -179.142 -0.2999 179.6073 -179.959 -0.0519 -0.121 179.9213 179.7618 -0.1958 -65.5544 55.223 174.955 178.5654 -60.6572 59.0748 56.3199 177.0973 -63.1707 0.3345 -179.8217 -179.5723 0.2715 -0.1225 -179.9662 179.8349 -0.0087 0.0597 -179.9792 -179.6576 0.3035 -0.0585 -179.9213 179.1861 -0.6767 179.9176 -0.0442 -0.0026 -179.9644 -179.9181 -0.0529 0.002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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-D3 -0.0396871273 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.19286099999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;7;3;4;5;6;2;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9617,1.8652,-1.7319;1.5208,.9944,-.119;.3468,.866,1.0331;2.6551,1.7003,.7533;-5.5022,-.5267,-.557;-4.822,-2.4561,.0711;-4.6599,-1.2775,-.1305;2.13,-.6891,-.252;-.8737,.34,.726;2.733,-1.3036,.8461;1.9453,-1.398,-1.4322;2.8236,3.1238,.7873;3.151,-2.6194,.7524;2.3604,-2.719,-1.5165;-1.1135,-1.0075,.9611;-1.8676,1.1579,.2046;2.9618,-3.3287,-.4272;-3.3463,-.717,.1678;-2.3584,-1.5411,.6832;-3.1137,.6285,-.0722;1.7253,3.828,1.5514;2.8824,-.759,1.7692;1.4797,-.9134,-2.281;3.7902,3.2748,1.2658;2.8882,3.5027,-.2353;3.6239,-3.0944,1.6017;2.2159,-3.2696,-2.4362;-.3286,-1.6332,1.3641;-1.6629,2.202,.016;3.2878,-4.3582,-.4954;-2.5536,-2.5876,.8644;-3.8928,1.2574,-.4764;.7733,3.7787,1.024;1.5939,3.4045,2.5463;1.9842,4.8812,1.664; 0.000000 1.916251 0.000000 3.003536 1.649871 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4.911880 7.539030 7.095635 6.840170 6.270816 0.000000 4.780141 2.909215 3.213108 2.577911 8.745067 8.058623 7.801684 2.156729 4.115960 1.083054 3.406060 3.912162 2.152505 3.876812 4.083383 5.435244 3.399364 6.438055 5.391486 6.477301 4.626622 0.000000 2.953247 2.906284 3.881181 4.253743 7.008141 6.767195 6.338215 2.150920 3.896739 3.405866 1.083496 5.396059 3.877221 2.156721 4.069723 4.472283 3.400099 5.232832 4.769704 5.117521 6.235197 4.297105 0.000000 4.394211 3.520028 4.225913 2.015759 10.386381 10.486446 9.810149 4.578129 5.595944 4.670135 5.786532 1.089872 5.928985 6.842877 6.486115 6.299822 6.904305 8.335240 7.834686 7.680724 2.171743 4.032570 6.076286 0.000000 2.969680 2.866457 3.821341 2.079865 9.503195 9.879047 9.074366 4.323469 5.036023 4.935753 5.277757 1.092950 6.255198 6.530661 6.146016 5.431770 6.948566 7.639376 7.381363 6.796814 2.172994 4.626669 5.251361 1.775807 0.000000 6.582536 4.929160 5.247317 4.941645 9.573026 8.394298 8.476124 3.397146 5.708589 2.146513 3.877744 6.305126 1.083995 3.400015 5.117896 7.057261 2.154951 7.352641 6.086224 7.790575 7.103566 2.477499 4.961196 6.324031 6.906226 0.000000 5.407545 4.929420 5.679593 5.992391 8.009118 7.152919 7.142769 3.394623 5.548623 3.877503 2.147913 7.323200 3.400592 1.083728 5.100222 6.341663 2.152703 6.316159 5.534067 6.697017 8.244689 4.960539 2.481546 7.792974 7.344758 4.296439 0.000000 4.974459 3.537005 2.606145 4.399973 5.677319 4.790104 4.626787 3.052032 2.143508 3.056707 3.565318 5.633362 3.569126 4.009265 1.082069 3.402847 4.009977 3.386804 2.157635 3.882832 5.696279 3.308172 4.111603 6.272076 6.191035 4.122062 4.784043 0.000000 3.243806 3.458259 2.621378 4.546419 4.792952 5.678837 4.628553 4.740576 2.142571 5.702766 5.147725 4.863292 6.819631 6.364569 3.402360 1.081317 7.105193 3.388112 3.884765 2.158388 4.400874 5.794847 4.785326 5.929288 4.875664 7.649563 6.914281 4.279255 0.000000 6.821313 5.675418 6.202396 6.249995 9.238774 7.965507 8.173444 3.869420 6.281646 3.396128 3.396736 7.677115 2.152646 2.150699 5.549548 7.421742 1.084144 7.293177 6.142920 7.877768 8.587647 4.293894 4.295967 7.890639 7.999788 2.480677 2.479534 4.785952 8.098121 0.000000 6.469152 5.571636 4.545508 6.718880 3.882540 2.404391 2.667175 5.128571 3.395553 5.359193 5.074874 7.857785 5.526916 5.248776 2.158996 3.884515 5.470332 2.145055 1.080982 3.406959 7.743531 5.778989 5.304826 8.619247 8.280899 6.055634 5.594383 2.513008 4.965575 5.960301 0.000000 5.256666 5.522675 4.553305 6.815851 2.406952 3.883871 2.668232 6.284270 3.393656 7.206555 6.291876 7.324526 8.023017 7.214348 3.881818 2.158462 8.024698 2.144773 3.406760 1.081025 6.844569 7.487147 5.846197 8.372535 7.348880 8.845981 7.502795 4.963682 2.513248 8.847639 4.283863 0.000000 3.568635 3.127306 2.818348 2.785447 8.026329 8.553954 7.675205 4.835728 3.833384 5.369048 5.895386 2.164700 6.751647 7.177494 5.078167 4.003728 7.544785 6.275923 6.188680 5.340367 1.091340 4.916897 5.887009 3.078597 2.505027 7.349233 8.032418 5.351237 3.389219 8.612366 7.159450 5.837056 0.000000 4.792683 3.690167 3.283050 2.702840 8.999924 9.185690 8.472779 5.014205 4.481193 5.072718 6.306298 2.161524 6.397438 7.411875 5.417314 5.066683 7.451230 7.045898 6.656810 6.373910 1.091818 4.309541 6.588886 2.527242 3.078164 6.752773 8.394404 5.375407 4.739447 8.458087 7.480504 7.034843 1.772490 0.000000 4.794350 4.352794 4.353329 3.398647 9.779649 10.277859 9.424855 5.934976 5.512374 6.256090 7.097845 2.143765 7.626605 8.330865 6.668322 5.774028 8.561427 8.020585 7.852093 7.106665 1.093824 5.616206 7.171267 2.495454 2.521900 8.087028 9.238238 6.778064 5.137584 9.607957 8.776328 7.578355 1.771596 1.775740 0.000000 C14H14NO4PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.19286099999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;7;3;4;5;6;2;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5906,-1.3273,2.0461;1.7747,-.4954,.3031;.6137,-.9597,-.8003;3.0797,-.838,-.5676;-5.5029,-.9862,.5813;-5.359,.9086,-.4651;-4.8718,-.1234,-.0177;1.72,1.3105,.2187;-.7315,-.7451,-.5757;2.1493,1.9648,-.9441;1.1681,2.0409,1.2739;3.7489,-2.1318,-.5286;2.0245,3.3467,-1.0427;1.0427,3.4246,1.1653;-1.3252,.4094,-1.0869;-1.4774,-1.6981,.1176;1.4683,4.0766,.0098;-3.424,-.3412,-.2135;-2.6861,.6157,-.9058;-2.8388,-1.4956,.301;2.9827,-3.1922,-1.2975;2.5806,1.3939,-1.7572;.8431,1.5271,2.1707;4.7223,-1.9325,-.9764;3.8919,-2.4159,.517;2.3619,3.8551,-1.9387;.6134,3.9908,1.9835;-.7139,1.1301,-1.6139;-.9812,-2.5741,.5119;1.37,5.1531,-.0718;-3.1784,1.4985,-1.2887;-3.4473,-2.2126,.8342;2.021,-3.4014,-.8258;2.8032,-2.8721,-2.3258;3.5657,-4.1175,-1.3154; 0.3633110 0.1763370 0.1384944 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 579 579 579 579 579 MxSgAt= 35 MxSgA2= 35. 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 NBasis= 562 RedAO= T EigKep= 1.10D-06 NBF= 562 NBsUse= 562 1.00D-06 EigRej= -1.00D+00 NBFU= 562 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 578 578 578 578 578 MxSgAt= 35 MxSgA2= 35. 1 2.26263375e+00 3.26300229e-01 -8.80573081e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 15 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003685715 0.006781824 -0.012168834 0.004349389 -0.005288658 0.000520929 0.004787078 0.005260549 0.007485825 0.003382558 -0.005595917 0.003859399 -0.021921830 0.017693298 -0.010924134 -0.005179163 -0.029397920 0.004477126 0.014536630 0.006275214 0.003856493 0.000521075 0.001272933 0.000073749 -0.007075558 -0.002946132 -0.000909134 0.001136838 0.002350635 0.005320719 -0.002290383 0.001081668 -0.005468811 0.004393504 0.010816054 0.000771348 0.001834530 -0.002584648 0.003913973 -0.000809677 -0.002374296 -0.004613170 0.003047771 -0.004067457 0.003028211 -0.000752147 0.005717925 0.000166208 0.001876575 -0.005290092 -0.000113730 0.005496860 0.002373411 0.001120356 0.001410898 -0.005607962 0.001473731 -0.002400008 0.004878044 -0.002284132 -0.002957536 0.002607485 0.001740391 -0.000373449 0.001639730 0.000171662 -0.000269398 0.000157670 -0.000490173 0.001020238 -0.001115769 0.000664044 0.000063328 -0.000596359 -0.001164321 0.000730265 -0.000648614 0.001179855 -0.000321701 -0.000740536 -0.001338800 0.001398125 0.000828819 -0.000050176 0.001365192 0.000152750 0.000213983 0.000432050 -0.001531486 -0.000121244 -0.002018806 -0.000552290 -0.000480982 -0.001797512 -0.001018780 -0.000297958 -0.001173905 -0.001172606 -0.000870649 0.000339886 -0.001698148 0.001302571 0.000903999 0.002339664 -0.000044328 0.029397920 0.005433897 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1637.41063188545 -1637.41065039588 -0.000018510424 -1637.41064985140 0.000000544482 -1637.41065082178 -0.000000970382 -1637.41065082803 -0.000000006254 -1637.41065083155 -0.000000003515 -1637.41065083304 -0.000000001492 -1637.41065083339 -0.000000000353 -1637.41065083332 0.000000000069 -1637.41065083320 0.000000000119 -1637.41065083344 -0.000000000239 -1637.41065083332 0.000000000126 -1637.41065083327 0.000000000044 -1637.41065083 13 1.632757822613e+03 -7.779477334197e+03 2.546370266166e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414886846 LenY= 1414546374 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT105434.300S 2024-09-17T15:31:29.000 Mulliken charges: 1 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 S P O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.173700 -0.361159 0.072514 0.115584 -0.004623 -0.004889 -0.244617 0.064073 0.726271 0.197532 -0.145563 -0.240404 -0.405259 -0.315902 -0.049590 -0.843989 -0.117783 0.116460 -0.020122 -0.108369 -0.457856 0.152296 0.166457 0.164429 0.190416 0.132835 0.134201 0.152137 0.166234 0.135097 0.162357 0.164030 0.179206 0.156219 0.145475 -0.00000 -88.81928 -77.19525 -19.17974 -19.17250 -19.16383 -19.16372 -14.55907 -10.27244 -10.24950 -10.24779 -10.21502 -10.21433 -10.21421 -10.20828 -10.20815 -10.20666 -10.20664 -10.20540 -10.20331 -10.20193 -10.17921 -7.90725 -6.67862 -5.87151 -5.86413 -5.86364 -4.84146 -4.84032 -4.83767 -1.24176 -1.10251 -1.06791 -1.06460 -0.90354 -0.88953 -0.82158 -0.80156 -0.78985 -0.77935 -0.77541 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0.91764 0.92978 0.93699 0.93878 0.95713 0.95919 0.97493 0.98566 0.99582 1.00174 1.01363 1.01795 1.02001 1.02434 1.03451 1.05046 1.05915 1.06153 1.07436 1.08143 1.08554 1.08936 1.09630 1.11715 1.12336 1.12633 1.13766 1.15010 1.17872 1.17903 1.19558 1.20489 1.20838 1.21201 1.22159 1.22428 1.24578 1.24872 1.28227 1.28397 1.30854 1.31216 1.32127 1.34707 1.37348 1.38526 1.39730 1.41266 1.44007 1.46776 1.47577 1.48690 1.49876 1.50323 1.50856 1.51582 1.53049 1.53744 1.54004 1.54925 1.55308 1.55672 1.56229 1.56901 1.57709 1.57845 1.59298 1.60740 1.61973 1.62705 1.63508 1.64185 1.64530 1.65591 1.67223 1.68486 1.69845 1.70908 1.71729 1.72145 1.72817 1.73872 1.75760 1.75904 1.76599 1.77236 1.79047 1.79375 1.80445 1.82365 1.83714 1.84743 1.85153 1.85711 1.87173 1.88376 1.88995 1.90289 1.90668 1.91386 1.92192 1.92460 1.92639 1.93545 1.94595 1.94885 1.96192 1.96979 1.97790 1.98501 1.99695 2.01340 2.02688 2.04326 2.04537 2.05188 2.06533 2.07045 2.07876 2.09730 2.10138 2.11225 2.13046 2.17973 2.20196 2.23388 2.26904 2.27283 2.27605 2.28174 2.30393 2.30989 2.31630 2.33191 2.38336 2.39860 2.40999 2.41846 2.42624 2.45947 2.47381 2.47821 2.48552 2.48808 2.51356 2.57142 2.58793 2.61137 2.61220 2.62520 2.63382 2.63656 2.64846 2.66183 2.67999 2.68897 2.70313 2.71112 2.72086 2.72957 2.73500 2.74239 2.74703 2.76154 2.76971 2.77344 2.77622 2.78037 2.78442 2.79436 2.80551 2.80824 2.81501 2.82687 2.83080 2.84254 2.84890 2.85919 2.86328 2.86513 2.87826 2.89546 2.90635 2.91044 2.92087 2.93541 2.94090 2.95592 2.99176 3.03031 3.05627 3.07256 3.09353 3.10280 3.11958 3.16220 3.18764 3.22185 3.25740 3.26849 3.28347 3.30362 3.32204 3.34779 3.37025 3.37424 3.37830 3.39387 3.44389 3.48325 3.49601 3.52395 3.53967 3.61026 3.61361 3.64175 3.68569 3.77857 3.78237 3.79767 3.80568 3.82100 3.82476 3.83197 3.95534 3.98408 3.99628 4.02120 4.13371 4.14110 4.14593 4.15067 4.18335 4.22697 4.53751 4.71685 4.81764 4.82311 4.99020 5.01548 5.06075 5.10218 5.10924 5.11895 5.17211 5.21230 5.48520 5.65141 5.75471 6.26272 7.24343 7.99327 13.98482 14.08437 14.11194 17.38264 17.40680 17.52538 23.57316 23.58754 23.83983 23.90154 23.92907 23.93470 23.94276 23.96578 24.02417 24.04331 24.07174 24.08760 24.16688 24.16873 35.40013 49.89431 49.90704 49.94646 50.00057 163.38402 189.19384 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 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S P O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.121414 -0.393442 0.048579 0.097539 -0.005383 -0.006063 -0.248389 0.298226 0.584574 0.195739 -0.313720 -0.215077 -0.427030 -0.300132 0.074493 -0.952542 -0.130315 0.134689 -0.036621 -0.038391 -0.471305 0.157812 0.167370 0.167473 0.189729 0.134633 0.135869 0.154208 0.173296 0.136839 0.165239 0.167411 0.173305 0.155222 0.147580 -0.00000 2.20028920e+00 4.69671012e-01 -9.38353766e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5926 1.1938 -2.3851 6.1960 -167.5563 -120.4967 -138.3123 -0.9192 -5.9029 2.0650 -25.4345 21.6251 3.8095 -0.9192 -5.9029 2.0650 245.9629 20.6765 -14.0453 24.0185 -41.1789 -32.6868 -10.3298 14.3313 -7.7130 -0.2146 -7716.9416 -2808.9688 -966.3492 -154.0947 -31.2673 -9.6810 1.6125 -54.0436 6.4914 -1540.9573 -1217.2768 -651.4517 32.7904 -65.0085 4.2915 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1637.4106508 2.585E-9 1.119E-5 -15.5543207,11.9937293,3.5605914,-10.6013414,2.5949395,3.9724292 C01 [X(C14H14N1O4P1S1)] 2.2384928 0.1706027 0.9499557 -0.000001109 0.000002494 -0.000000374 -0.000018922 -0.000003869 -0.000004658 0.000000996 -0.000021603 -0.000015414 0.000007711 0.000053959 0.000018540 -0.000018445 0.000006288 -0.000005641 0.000000369 -0.000015696 0.000006744 0.000014756 0.000007064 0.000006580 0.000004889 -0.000007543 0.000004284 0.000006255 0.000012250 0.000004485 -0.000000465 0.000002225 0.000000001 -0.000002199 0.000003967 -0.000002598 0.000004808 -0.000074278 -0.000014606 -0.000000458 -0.000001189 -0.000005764 -0.000001150 0.000001911 -0.000001120 -0.000005124 -0.000006972 0.000004238 -0.000004850 -0.000000671 -0.000001040 0.000000042 0.000002889 -0.000000017 0.000014370 0.000005115 0.000004965 0.000002028 -0.000004697 0.000003770 -0.000000671 0.000004608 0.000000459 -0.000007375 0.000024171 0.000009956 0.000000693 0.000001306 -0.000003153 -0.000001039 0.000001328 -0.000001003 0.000000848 0.000008857 -0.000002597 -0.000001666 0.000009160 -0.000001245 0.000001068 0.000000509 -0.000002763 -0.000000887 0.000000811 -0.000001148 0.000004787 0.000004135 -0.000001545 0.000002557 -0.000000720 0.000002506 0.000000162 0.000001015 -0.000002798 -0.000003850 -0.000000729 -0.000000872 -0.000002269 -0.000004757 0.000003475 0.000002509 -0.000003201 -0.000001380 0.000001445 -0.000005668 -0.000002694 0.000000185 -0.000002468 0.000002427 309.19286099999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;7;3;4;5;6;2;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1095,2.0021,-1.8441;1.5656,1.0874,-.195;.3231,1.0234,.9154;2.6921,1.7371,.7469;-5.4746,-.7881,-.6425;-4.7134,-2.6368,.1995;-4.5927,-1.4595,-.12;2.1043,-.6357,-.3056;-.8795,.4092,.628;2.7307,-1.2394,.7933;1.8152,-1.384,-1.4492;2.9017,3.1741,.8668;3.0647,-2.5887,.74;2.1492,-2.7363,-1.4928;-1.0605,-.9248,.9946;-1.8998,1.1384,.0179;2.7713,-3.3382,-.4009;-3.2944,-.8057,.1423;-2.2803,-1.5411,.7508;-3.1215,.5258,-.2278;1.8357,3.8354,1.7205;2.9566,-.6532,1.6756;1.3348,-.9078,-2.2956;3.8895,3.2539,1.3204;2.938,3.6033,-.1377;3.5549,-3.0557,1.5865;1.9236,-3.317,-2.3796;-.2442,-1.4612,1.4602;-1.7194,2.1663,-.2653;3.0306,-4.3903,-.4377;-2.455,-2.5728,1.0221;-3.9339,1.0602,-.6999;.8556,3.7714,1.2447;1.7767,3.3624,2.7028;2.0845,4.892,1.855; Gaussian 16 GINC-DEPAZ15 ALCAMI Optimization EPN CONF18 gas EM64L-G16RevC.01 99 C1[X(C14H14NO4PS)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.19286099999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;7;3;4;5;6;2;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1095,2.0021,-1.8441;1.5656,1.0874,-.195;.3231,1.0234,.9154;2.6921,1.7371,.7469;-5.4746,-.7881,-.6425;-4.7134,-2.6368,.1995;-4.5927,-1.4595,-.12;2.1043,-.6357,-.3056;-.8795,.4092,.628;2.7307,-1.2394,.7933;1.8152,-1.384,-1.4492;2.9017,3.1741,.8668;3.0647,-2.5887,.74;2.1492,-2.7363,-1.4928;-1.0605,-.9248,.9946;-1.8998,1.1384,.0179;2.7713,-3.3382,-.4009;-3.2944,-.8057,.1423;-2.2803,-1.5411,.7508;-3.1215,.5258,-.2278;1.8357,3.8354,1.7205;2.9566,-.6532,1.6756;1.3348,-.9078,-2.2956;3.8895,3.2539,1.3204;2.938,3.6033,-.1377;3.5549,-3.0557,1.5865;1.9236,-3.317,-2.3796;-.2442,-1.4612,1.4602;-1.7194,2.1663,-.2653;3.0306,-4.3903,-.4377;-2.455,-2.5728,1.0221;-3.9339,1.0602,-.6999;.8556,3.7714,1.2447;1.7767,3.3624,2.7028;2.0845,4.892,1.855; Optimization EPN CONF18 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 4 5 6 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 21 21 21 2 3 4 8 9 12 7 7 18 10 11 15 16 13 22 14 23 21 24 25 17 26 17 27 19 28 20 29 30 19 20 31 32 33 34 35 1.9401 1.6676 1.6057 1.8087 1.3806 1.4572 1.2253 1.2258 1.4772 1.4015 1.397 1.3952 1.3947 1.3911 1.0831 1.3936 1.0835 1.5175 1.0899 1.0929 1.3963 1.084 1.3934 1.0837 1.3882 1.0821 1.3886 1.0813 1.0841 1.3927 1.3927 1.081 1.081 1.0913 1.0918 1.0938 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 1 1 1 3 3 4 2 2 5 5 6 2 2 10 3 3 15 8 8 13 8 8 14 4 4 4 21 21 24 10 10 17 11 11 17 9 9 19 9 9 20 13 13 14 7 7 19 15 15 18 16 16 18 12 12 12 33 33 34 2 2 2 2 2 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 3 4 8 4 8 8 9 12 6 18 18 10 11 11 15 16 16 13 22 22 14 23 23 21 24 25 24 25 25 17 26 26 17 27 27 19 28 28 20 29 29 14 30 30 19 20 20 18 31 31 18 32 32 33 34 35 34 35 35 114.1391 118.214 117.8508 98.4921 103.0662 102.2575 121.8327 123.2414 124.5099 117.7605 117.7296 119.7044 119.9147 120.2409 118.9257 119.7173 121.3276 119.6726 119.9178 120.4087 119.7206 119.7217 120.5576 112.0258 103.6985 108.4494 111.7554 111.6672 108.8859 120.1057 119.7692 120.1251 120.1133 119.7078 120.1789 119.4914 119.2856 121.2224 119.3664 119.3061 121.3233 120.146 119.8965 119.9573 118.941 119.0173 122.0417 118.8263 121.4413 119.7324 118.9466 121.3539 119.6994 111.0977 110.8143 109.2892 108.5625 108.3362 108.6733 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 1 4 8 1 3 8 1 1 3 3 4 4 2 2 2 2 2 5 5 6 6 2 2 11 11 2 2 10 10 3 3 16 16 3 3 15 15 8 8 22 22 8 8 23 23 4 4 4 24 24 24 25 25 25 10 10 26 26 11 11 27 27 9 9 28 28 9 9 29 29 7 7 20 20 7 7 19 19 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 3 3 3 4 4 4 8 8 8 8 8 8 9 9 12 12 12 18 18 18 18 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 21 21 21 21 21 21 21 21 21 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 9 9 9 12 12 12 10 11 10 11 10 11 15 16 21 24 25 19 20 19 20 13 22 13 22 14 23 14 23 19 28 19 28 20 29 20 29 17 26 17 26 17 27 17 27 33 34 35 33 34 35 33 34 35 14 30 14 30 13 30 13 30 18 31 18 31 18 32 18 32 15 31 15 31 16 32 16 32 59.9999 -173.7917 -69.0171 32.6797 -90.6423 163.9102 165.366 -18.9248 -67.9464 107.7627 33.9157 -150.3752 94.1017 -87.8467 75.6533 -163.6736 -48.0454 179.1961 -0.8813 -0.8475 179.0751 175.7509 -4.5883 0.056 179.7168 -175.5314 4.5847 0.1545 -179.7294 177.9004 -2.3768 -0.1187 179.6041 -177.8857 2.8543 0.118 -179.142 -0.2999 179.6073 -179.959 -0.0519 -0.121 179.9213 179.7618 -0.1958 -65.5544 55.223 174.955 178.5654 -60.6572 59.0748 56.3199 177.0973 -63.1707 0.3345 -179.8217 -179.5723 0.2715 -0.1225 -179.9662 179.8349 -0.0087 0.0597 -179.9792 -179.6576 0.3035 -0.0585 -179.9213 179.1861 -0.6767 179.9176 -0.0442 -0.0026 -179.9644 -179.9181 -0.0529 0.002 179.8671 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00083 0.00208 0.00222 0.00315 0.00505 0.00678 0.00855 0.01132 0.01622 0.01693 0.01721 0.01728 0.01786 0.01959 0.02046 0.02197 0.02371 0.02374 0.02495 0.02662 0.02695 0.02789 0.02826 0.02863 0.02930 0.04333 0.04437 0.04573 0.05957 0.08311 0.09642 0.10916 0.10928 0.11020 0.11139 0.11363 0.11377 0.11638 0.12020 0.12183 0.12315 0.12378 0.12455 0.12666 0.12818 0.13410 0.13710 0.15705 0.16519 0.16646 0.16999 0.17404 0.17819 0.18136 0.18552 0.18952 0.19421 0.20341 0.22446 0.23082 0.23855 0.24745 0.24909 0.25958 0.27685 0.28020 0.29237 0.29371 0.31302 0.33307 0.33566 0.33739 0.34419 0.34882 0.35215 0.35511 0.35557 0.35673 0.35770 0.35866 0.36019 0.36318 0.36465 0.37298 0.38235 0.39897 0.40918 0.41237 0.41887 0.42221 0.46069 0.46236 0.46604 0.46854 0.47320 0.50401 0.51819 0.57293 0.76205 Angle between quadratic step and forces= 70.00 degrees. 1 2 0.00057443 0.00000016 0.00000010 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3.66628 3.15133 3.03439 3.41804 2.60890 2.75362 2.31556 2.31645 2.79142 2.64852 2.63994 2.63664 2.63551 2.62875 2.04668 2.63353 2.04751 2.86758 2.05956 2.06538 2.63853 2.04845 2.63308 2.04795 2.62338 2.04481 2.62408 2.04339 2.04874 2.63174 2.63181 2.04276 2.04284 2.06233 2.06324 2.06703 1.99210 2.06322 2.05688 1.71901 1.79884 1.78473 2.12638 2.15097 2.17311 2.05531 2.05477 2.08924 2.09291 2.09860 2.07564 2.08946 2.11757 2.08868 2.09296 2.10153 2.08952 2.08954 2.10413 1.95522 1.80988 1.89280 1.95050 1.94896 1.90042 2.09624 2.09037 2.09658 2.09637 2.08930 2.09752 2.08552 2.08193 2.11573 2.08334 2.08228 2.11749 2.09694 2.09259 2.09365 2.07591 2.07724 2.13003 2.07391 2.11955 2.08973 2.07601 2.11803 2.08915 1.93902 1.93407 1.90746 1.89477 1.89082 1.89671 1.04720 -3.03324 -1.20458 0.57037 -1.58201 2.86077 2.88618 -0.33030 -1.18589 1.88081 0.59194 -2.62454 1.64238 -1.53321 1.32040 -2.85664 -0.83855 3.12756 -0.01538 -0.01479 3.12545 3.06743 -0.08008 0.00098 3.13665 -3.06360 0.08002 0.00270 -3.13687 3.10495 -0.04148 -0.00207 3.13468 -3.10469 0.04982 0.00206 -3.12662 -0.00523 3.13474 -3.14088 -0.00091 -0.00211 3.14022 3.13744 -0.00342 -1.14414 0.96382 3.05354 3.11655 -1.05867 1.03105 0.98297 3.09093 -1.10254 0.00584 -3.13848 -3.13413 0.00474 -0.00214 -3.14100 3.13871 -0.00015 0.00104 -3.14123 -3.13562 0.00530 -0.00102 -3.14022 3.12739 -0.01181 3.14015 -0.00077 -0.00004 -3.14097 -3.14016 -0.00092 0.00004 3.13927 0.00000 -0.00001 0.00002 -0.00000 -0.00001 -0.00004 0.00002 0.00002 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 -0.00001 -0.00000 0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -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 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 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 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00010 0.00006 -0.00000 -0.00005 -0.00026 0.00003 0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00009 0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00007 -0.00002 0.00003 -0.00003 -0.00007 0.00001 0.00017 0.00010 -0.00002 0.00003 -0.00001 0.00000 -0.00003 0.00002 -0.00009 0.00006 0.00003 -0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00004 0.00013 0.00014 -0.00006 -0.00008 -0.00007 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00007 0.00007 -0.00003 -0.00002 0.00004 0.00001 -0.00000 -0.00001 -0.00004 -0.00001 0.00005 -0.00004 0.00007 -0.00003 -0.00002 0.00005 -0.00004 -0.00006 -0.00009 0.00008 -0.00001 0.00006 0.00003 0.00009 0.00008 0.00006 -0.00044 -0.00050 -0.00042 -0.00001 -0.00010 0.00004 -0.00005 -0.00001 -0.00010 0.00063 0.00062 0.00065 0.00064 0.00068 0.00005 0.00004 0.00004 0.00004 -0.00009 -0.00010 -0.00000 -0.00001 0.00010 0.00010 0.00001 0.00001 -0.00003 -0.00006 -0.00002 -0.00006 0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00027 -0.00039 -0.00035 -0.00037 -0.00049 -0.00045 -0.00018 -0.00030 -0.00027 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00005 0.00003 0.00001 -0.00000 0.00002 0.00001 -0.00000 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00000 -0.00000 -0.00010 0.00006 -0.00000 -0.00005 -0.00026 0.00003 0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00009 0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00007 -0.00002 0.00003 -0.00003 -0.00007 0.00001 0.00017 0.00010 -0.00002 0.00003 -0.00001 0.00000 -0.00003 0.00002 -0.00009 0.00006 0.00003 -0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00004 0.00013 0.00014 -0.00006 -0.00008 -0.00007 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00007 0.00007 -0.00003 -0.00002 0.00004 0.00001 -0.00000 -0.00001 -0.00004 -0.00001 0.00005 -0.00004 0.00007 -0.00003 -0.00002 0.00005 -0.00004 -0.00006 -0.00009 0.00008 -0.00001 0.00006 0.00003 0.00009 0.00008 0.00006 -0.00044 -0.00050 -0.00042 -0.00001 -0.00010 0.00004 -0.00005 -0.00001 -0.00010 0.00063 0.00062 0.00065 0.00064 0.00068 0.00005 0.00004 0.00004 0.00004 -0.00009 -0.00010 -0.00000 -0.00001 0.00010 0.00010 0.00001 0.00001 -0.00003 -0.00006 -0.00002 -0.00006 0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00027 -0.00039 -0.00035 -0.00037 -0.00049 -0.00045 -0.00018 -0.00030 -0.00027 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00005 0.00003 0.00001 -0.00000 0.00002 0.00001 -0.00000 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00000 3.66628 3.15123 3.03445 3.41804 2.60885 2.75336 2.31559 2.31647 2.79143 2.64851 2.63994 2.63665 2.63551 2.62875 2.04667 2.63353 2.04751 2.86766 2.05957 2.06540 2.63853 2.04845 2.63308 2.04795 2.62336 2.04482 2.62408 2.04339 2.04874 2.63174 2.63181 2.04276 2.04284 2.06234 2.06324 2.06701 1.99218 2.06320 2.05691 1.71898 1.79877 1.78474 2.12655 2.15107 2.17309 2.05534 2.05476 2.08924 2.09287 2.09862 2.07555 2.08952 2.11760 2.08867 2.09295 2.10155 2.08950 2.08954 2.10414 1.95517 1.81001 1.89294 1.95044 1.94888 1.90035 2.09624 2.09037 2.09658 2.09637 2.08930 2.09751 2.08552 2.08185 2.11580 2.08331 2.08227 2.11753 2.09695 2.09259 2.09364 2.07587 2.07723 2.13008 2.07387 2.11962 2.08969 2.07599 2.11808 2.08911 1.93896 1.93399 1.90754 1.89476 1.89088 1.89674 1.04728 -3.03316 -1.20451 0.56993 -1.58251 2.86036 2.88617 -0.33040 -1.18585 1.88077 0.59193 -2.62464 1.64301 -1.53259 1.32105 -2.85601 -0.83787 3.12761 -0.01534 -0.01475 3.12549 3.06734 -0.08018 0.00097 3.13664 -3.06350 0.08012 0.00270 -3.13686 3.10492 -0.04155 -0.00210 3.13463 -3.10467 0.04983 0.00207 -3.12662 -0.00524 3.13474 -3.14087 -0.00090 -0.00211 3.14021 3.13743 -0.00343 -1.14441 0.96343 3.05319 3.11618 -1.05916 1.03060 0.98278 3.09063 -1.10280 0.00585 -3.13847 -3.13412 0.00474 -0.00215 -3.14101 3.13871 -0.00015 0.00106 -3.14123 -3.13557 0.00533 -0.00101 -3.14022 3.12741 -0.01181 3.14015 -0.00075 -0.00004 -3.14095 -3.14018 -0.00092 0.00002 3.13927 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000006 0.002447 0.000574 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.536477e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 583 A 562 A 562 896 583 84 84 1962.9782091684 35 35 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0396145839 0.000000 1.940114 0.000000 3.031699 1.667613 0.000000 3.047626 1.605729 2.479951 0.000000 7.251178 7.299434 6.270710 8.660397 0.000000 7.720200 7.310976 6.267003 8.618104 2.169337 0.000000 6.889922 6.664626 5.603767 8.002438 1.225340 1.225811 0.000000 3.211601 1.808748 2.723294 2.661420 7.587940 7.123245 6.750111 0.000000 3.550302 2.667491 1.380568 3.812308 4.915592 4.915325 4.223739 3.296420 0.000000 4.482296 2.783561 3.306298 2.977066 8.342141 7.597293 7.383411 1.401537 3.972162 0.000000 3.481312 2.782709 3.689677 3.915784 7.358410 6.849043 6.544752 1.396999 3.845979 2.426541 0.000000 3.454618 2.695710 3.358143 1.457153 9.388269 9.602130 8.866269 4.065040 4.690301 4.417389 5.226950 0.000000 5.619171 4.078650 4.538146 4.341786 8.835903 7.796999 7.787902 2.414480 4.955448 1.391075 2.793761 5.766473 0.000000 4.863803 4.079926 4.823880 5.032106 7.914587 7.068868 6.997775 2.413325 4.854365 2.793775 1.393605 6.408323 2.417657 0.000000 4.618833 3.515710 2.390821 4.607487 4.709928 4.111782 3.742354 3.433647 1.395248 3.809461 3.801615 5.702289 4.455387 4.446410 0.000000 3.642675 3.472279 2.399989 4.687829 4.114207 4.711794 3.744322 4.391476 1.394650 5.262717 4.723981 5.283868 6.249720 5.804307 2.432121 0.000000 5.776079 4.591585 5.172100 5.204092 8.634583 7.541406 7.605108 2.785276 5.331979 2.415181 2.414965 6.635848 1.396251 1.393367 4.738609 6.483421 0.000000 5.587822 5.226545 4.126669 6.532199 2.317232 2.317248 1.477153 5.419925 2.746586 6.075603 5.382816 7.399677 6.631323 6.002782 2.393954 2.395789 6.595543 0.000000 5.547818 4.753328 3.658037 5.955774 3.565388 2.724775 2.472334 4.600054 2.404366 5.020184 4.651596 7.007094 5.446707 5.107114 1.388232 2.803838 5.484028 1.392657 0.000000 4.763787 4.720714 3.663283 6.017939 2.726779 3.566259 2.473336 5.353904 2.402638 6.197257 5.432291 6.670145 6.993252 6.326270 2.801103 1.388602 7.048787 1.392695 2.436615 0.000000 4.073688 3.360595 3.292922 2.466668 8.966652 9.332329 8.529235 4.916074 4.506036 5.235839 6.106575 1.517457 6.613692 7.321954 5.619080 4.911880 7.539030 7.095635 6.840170 6.270816 0.000000 4.780141 2.909215 3.213108 2.577911 8.745067 8.058623 7.801684 2.156729 4.115960 1.083054 3.406060 3.912162 2.152505 3.876812 4.083383 5.435244 3.399364 6.438055 5.391486 6.477301 4.626622 0.000000 2.953247 2.906284 3.881181 4.253743 7.008141 6.767195 6.338215 2.150920 3.896739 3.405866 1.083496 5.396059 3.877221 2.156721 4.069723 4.472283 3.400099 5.232832 4.769704 5.117521 6.235197 4.297105 0.000000 4.394211 3.520028 4.225913 2.015759 10.386381 10.486446 9.810149 4.578129 5.595944 4.670135 5.786532 1.089872 5.928985 6.842877 6.486115 6.299822 6.904305 8.335240 7.834686 7.680724 2.171743 4.032570 6.076286 0.000000 2.969680 2.866457 3.821341 2.079865 9.503195 9.879047 9.074366 4.323469 5.036023 4.935753 5.277757 1.092950 6.255198 6.530661 6.146016 5.431770 6.948566 7.639376 7.381363 6.796814 2.172994 4.626669 5.251361 1.775807 0.000000 6.582536 4.929160 5.247317 4.941645 9.573026 8.394298 8.476124 3.397146 5.708589 2.146513 3.877744 6.305126 1.083995 3.400015 5.117896 7.057261 2.154951 7.352641 6.086224 7.790575 7.103566 2.477499 4.961196 6.324031 6.906226 0.000000 5.407545 4.929420 5.679593 5.992391 8.009118 7.152919 7.142769 3.394623 5.548623 3.877503 2.147913 7.323200 3.400592 1.083728 5.100222 6.341663 2.152703 6.316159 5.534067 6.697017 8.244689 4.960539 2.481546 7.792974 7.344758 4.296439 0.000000 4.974459 3.537005 2.606145 4.399973 5.677319 4.790104 4.626787 3.052032 2.143508 3.056707 3.565318 5.633362 3.569126 4.009265 1.082069 3.402847 4.009977 3.386804 2.157635 3.882832 5.696279 3.308172 4.111603 6.272076 6.191035 4.122062 4.784043 0.000000 3.243806 3.458259 2.621378 4.546419 4.792952 5.678837 4.628553 4.740576 2.142571 5.702766 5.147725 4.863292 6.819631 6.364569 3.402360 1.081317 7.105193 3.388112 3.884765 2.158388 4.400874 5.794847 4.785326 5.929288 4.875664 7.649563 6.914281 4.279255 0.000000 6.821313 5.675418 6.202396 6.249995 9.238774 7.965507 8.173444 3.869420 6.281646 3.396128 3.396736 7.677115 2.152646 2.150699 5.549548 7.421742 1.084144 7.293177 6.142920 7.877768 8.587647 4.293894 4.295967 7.890639 7.999788 2.480677 2.479534 4.785952 8.098121 0.000000 6.469152 5.571636 4.545508 6.718880 3.882540 2.404391 2.667175 5.128571 3.395553 5.359193 5.074874 7.857785 5.526916 5.248776 2.158996 3.884515 5.470332 2.145055 1.080982 3.406959 7.743531 5.778989 5.304826 8.619247 8.280899 6.055634 5.594383 2.513008 4.965575 5.960301 0.000000 5.256666 5.522675 4.553305 6.815851 2.406952 3.883871 2.668232 6.284270 3.393656 7.206555 6.291876 7.324526 8.023017 7.214348 3.881818 2.158462 8.024698 2.144773 3.406760 1.081025 6.844569 7.487147 5.846197 8.372535 7.348880 8.845981 7.502795 4.963682 2.513248 8.847639 4.283863 0.000000 3.568635 3.127306 2.818348 2.785447 8.026329 8.553954 7.675205 4.835728 3.833384 5.369048 5.895386 2.164700 6.751647 7.177494 5.078167 4.003728 7.544785 6.275923 6.188680 5.340367 1.091340 4.916897 5.887009 3.078597 2.505027 7.349233 8.032418 5.351237 3.389219 8.612366 7.159450 5.837056 0.000000 4.792683 3.690167 3.283050 2.702840 8.999924 9.185690 8.472779 5.014205 4.481193 5.072718 6.306298 2.161524 6.397438 7.411875 5.417314 5.066683 7.451230 7.045898 6.656810 6.373910 1.091818 4.309541 6.588886 2.527242 3.078164 6.752773 8.394404 5.375407 4.739447 8.458087 7.480504 7.034843 1.772490 0.000000 4.794350 4.352794 4.353329 3.398647 9.779649 10.277859 9.424855 5.934976 5.512374 6.256090 7.097845 2.143765 7.626605 8.330865 6.668322 5.774028 8.561427 8.020585 7.852093 7.106665 1.093824 5.616206 7.171267 2.495454 2.521900 8.087028 9.238238 6.778064 5.137584 9.607957 8.776328 7.578355 1.771596 1.775740 0.000000 C14H14NO4PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.19286099999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;7;3;4;5;6;2;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5906,-1.3273,2.0461;1.7747,-.4954,.3031;.6137,-.9597,-.8003;3.0797,-.838,-.5676;-5.5029,-.9862,.5813;-5.359,.9086,-.4651;-4.8718,-.1234,-.0177;1.72,1.3105,.2187;-.7315,-.7451,-.5757;2.1493,1.9648,-.9441;1.1681,2.0409,1.2739;3.7489,-2.1318,-.5286;2.0245,3.3467,-1.0427;1.0427,3.4246,1.1653;-1.3252,.4094,-1.0869;-1.4774,-1.6981,.1176;1.4683,4.0766,.0098;-3.424,-.3412,-.2135;-2.6861,.6157,-.9058;-2.8388,-1.4956,.301;2.9827,-3.1922,-1.2975;2.5806,1.3939,-1.7572;.8431,1.5271,2.1707;4.7223,-1.9325,-.9764;3.8919,-2.4159,.517;2.3619,3.8551,-1.9387;.6134,3.9908,1.9835;-.7139,1.1301,-1.6139;-.9812,-2.5741,.5119;1.37,5.1531,-.0718;-3.1784,1.4985,-1.2887;-3.4473,-2.2126,.8342;2.021,-3.4014,-.8258;2.8032,-2.8721,-2.3258;3.5657,-4.1175,-1.3154; 0.3633110 0.1763370 0.1384944 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 NBasis= 562 RedAO= T EigKep= 1.10D-06 NBF= 562 NBsUse= 562 1.00D-06 EigRej= -1.00D+00 NBFU= 562 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 578 578 578 578 578 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1637.41065083326 -1637.41065083331 -0.000000000051 -1637.41065083 2 1.632757822607e+03 -7.779477334099e+03 2.546370266074e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414886846 LenY= 1414546374 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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. 10795 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 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=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 105 IRICut= 262 DoRegI=T DoRafI=T 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= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 78.31% of shell-pairs survive, threshold= 0.20 IRatSp=78. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 4.02D-14 1.00D-09 XBig12= 2.92D+02 8.45D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 4.02D-14 1.00D-09 XBig12= 1.38D+02 4.67D+00. 105 vectors produced by pass 2 Test12= 4.02D-14 1.00D-09 XBig12= 9.06D-01 9.87D-02. 105 vectors produced by pass 3 Test12= 4.02D-14 1.00D-09 XBig12= 5.13D-03 7.73D-03. 105 vectors produced by pass 4 Test12= 4.02D-14 1.00D-09 XBig12= 1.99D-05 3.96D-04. 102 vectors produced by pass 5 Test12= 4.02D-14 1.00D-09 XBig12= 3.39D-08 1.55D-05. 46 vectors produced by pass 6 Test12= 4.02D-14 1.00D-09 XBig12= 4.55D-11 8.90D-07. 4 vectors produced by pass 7 Test12= 4.02D-14 1.00D-09 XBig12= 5.45D-14 2.47D-08. 2 vectors produced by pass 8 Test12= 4.02D-14 1.00D-09 XBig12= 7.63D-17 1.09D-09. 1 vectors produced by pass 9 Test12= 4.02D-14 1.00D-09 XBig12= 6.33D-17 1.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 680 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.587 -10.593 248.275 -16.631 -22.874 185.100 354.293 -19.071 397.232 -46.319 -66.068 337.133 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT60165S 2024-09-17T18:53:19.000 -88.81928 -77.19525 -19.17974 -19.17250 -19.16383 -19.16372 -14.55907 -10.27244 -10.24950 -10.24779 -10.21502 -10.21433 -10.21421 -10.20828 -10.20815 -10.20666 -10.20664 -10.20540 -10.20331 -10.20193 -10.17921 -7.90725 -6.67862 -5.87151 -5.86413 -5.86364 -4.84146 -4.84032 -4.83767 -1.24176 -1.10251 -1.06791 -1.06460 -0.90354 -0.88953 -0.82158 -0.80156 -0.78985 -0.77935 -0.77541 -0.74688 -0.71095 -0.67166 -0.65498 -0.63723 -0.63439 -0.62024 -0.59100 -0.57200 -0.55979 -0.54632 -0.54222 -0.53090 -0.50991 -0.50260 -0.49795 -0.48155 -0.48065 -0.47670 -0.46301 -0.45897 -0.45338 -0.45081 -0.43550 -0.43321 -0.40647 -0.40412 -0.39986 -0.39594 -0.38534 -0.37703 -0.37536 -0.35196 -0.33943 -0.33347 -0.32460 -0.32301 -0.30505 -0.29455 -0.29125 -0.28565 -0.28258 -0.26181 -0.25566 -0.10358 -0.06328 -0.04474 -0.04091 -0.01875 -0.01351 -0.00086 0.00599 0.01097 0.01603 0.01753 0.01946 0.01980 0.03228 0.03606 0.03843 0.04096 0.04673 0.05199 0.05305 0.05712 0.06075 0.06398 0.06626 0.07191 0.07553 0.07761 0.08228 0.08374 0.08941 0.09342 0.09867 0.09916 0.10069 0.10658 0.11050 0.11458 0.11860 0.12085 0.12499 0.12594 0.12834 0.13191 0.13687 0.14047 0.14192 0.14682 0.14887 0.15024 0.15359 0.15840 0.16040 0.16435 0.16795 0.16925 0.17257 0.17441 0.18060 0.18442 0.18672 0.19029 0.19239 0.19411 0.19556 0.19712 0.19985 0.20453 0.20817 0.20979 0.21148 0.21477 0.21764 0.22049 0.22184 0.22569 0.22841 0.23253 0.23351 0.23551 0.23894 0.24228 0.24497 0.24587 0.25070 0.25423 0.25611 0.26314 0.26440 0.27045 0.27219 0.27633 0.27964 0.28353 0.28808 0.29087 0.29492 0.29527 0.30109 0.30478 0.30780 0.31082 0.31815 0.32216 0.32367 0.32757 0.33171 0.33634 0.33945 0.34595 0.35144 0.35811 0.36185 0.36774 0.37079 0.37590 0.37700 0.38699 0.39102 0.40253 0.40668 0.41153 0.41333 0.42489 0.43221 0.43610 0.44606 0.45529 0.46375 0.46714 0.47526 0.49079 0.50134 0.50657 0.51173 0.51762 0.52344 0.52613 0.53067 0.53984 0.54316 0.55223 0.55716 0.56418 0.56556 0.57123 0.57359 0.58705 0.58919 0.59859 0.60184 0.60900 0.61808 0.63034 0.63717 0.63941 0.64648 0.65524 0.66307 0.66597 0.67164 0.67511 0.67996 0.68595 0.68774 0.69464 0.69541 0.70253 0.70689 0.71328 0.71469 0.71822 0.72071 0.72423 0.73557 0.74366 0.76010 0.76310 0.76742 0.79089 0.79725 0.80269 0.80961 0.81495 0.82372 0.82534 0.82833 0.83764 0.84415 0.84998 0.85203 0.85882 0.86071 0.87499 0.88241 0.88665 0.89099 0.90240 0.90365 0.90975 0.91764 0.92978 0.93699 0.93878 0.95713 0.95919 0.97493 0.98566 0.99582 1.00174 1.01363 1.01795 1.02001 1.02434 1.03451 1.05046 1.05915 1.06153 1.07436 1.08143 1.08554 1.08936 1.09630 1.11715 1.12336 1.12633 1.13766 1.15010 1.17872 1.17903 1.19558 1.20489 1.20838 1.21201 1.22159 1.22428 1.24578 1.24872 1.28227 1.28397 1.30854 1.31216 1.32127 1.34707 1.37348 1.38526 1.39730 1.41266 1.44007 1.46776 1.47577 1.48690 1.49876 1.50323 1.50856 1.51582 1.53049 1.53744 1.54004 1.54925 1.55308 1.55672 1.56229 1.56901 1.57709 1.57845 1.59298 1.60740 1.61973 1.62705 1.63508 1.64185 1.64530 1.65591 1.67223 1.68486 1.69845 1.70908 1.71729 1.72145 1.72817 1.73872 1.75760 1.75904 1.76599 1.77236 1.79047 1.79375 1.80445 1.82365 1.83714 1.84743 1.85153 1.85711 1.87173 1.88376 1.88995 1.90289 1.90668 1.91386 1.92192 1.92460 1.92639 1.93545 1.94595 1.94885 1.96192 1.96979 1.97790 1.98501 1.99695 2.01340 2.02688 2.04326 2.04537 2.05188 2.06533 2.07045 2.07876 2.09730 2.10138 2.11225 2.13046 2.17973 2.20196 2.23388 2.26904 2.27283 2.27605 2.28174 2.30393 2.30989 2.31630 2.33191 2.38336 2.39860 2.40999 2.41846 2.42624 2.45947 2.47381 2.47821 2.48552 2.48808 2.51356 2.57142 2.58793 2.61137 2.61220 2.62520 2.63382 2.63656 2.64846 2.66183 2.67999 2.68897 2.70313 2.71112 2.72086 2.72957 2.73500 2.74239 2.74703 2.76154 2.76971 2.77344 2.77622 2.78037 2.78442 2.79436 2.80551 2.80824 2.81501 2.82687 2.83080 2.84254 2.84890 2.85919 2.86328 2.86513 2.87826 2.89546 2.90635 2.91044 2.92087 2.93541 2.94090 2.95592 2.99176 3.03031 3.05627 3.07256 3.09353 3.10280 3.11958 3.16220 3.18764 3.22185 3.25740 3.26849 3.28347 3.30362 3.32204 3.34779 3.37025 3.37424 3.37830 3.39387 3.44389 3.48325 3.49601 3.52395 3.53967 3.61026 3.61361 3.64175 3.68569 3.77857 3.78237 3.79767 3.80568 3.82100 3.82476 3.83197 3.95534 3.98408 3.99628 4.02120 4.13371 4.14110 4.14593 4.15067 4.18335 4.22697 4.53751 4.71685 4.81764 4.82311 4.99020 5.01548 5.06075 5.10218 5.10924 5.11895 5.17211 5.21230 5.48520 5.65141 5.75471 6.26272 7.24343 7.99327 13.98482 14.08437 14.11194 17.38264 17.40680 17.52538 23.57316 23.58754 23.83983 23.90154 23.92907 23.93470 23.94276 23.96578 24.02417 24.04331 24.07174 24.08760 24.16688 24.16873 35.40013 49.89431 49.90704 49.94646 50.00057 163.38402 189.19384 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 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S P O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.121414 -0.393442 0.048579 0.097539 -0.005383 -0.006063 -0.248389 0.298226 0.584574 0.195739 -0.313720 -0.215077 -0.427030 -0.300132 0.074493 -0.952542 -0.130315 0.134689 -0.036621 -0.038391 -0.471305 0.157812 0.167370 0.167473 0.189729 0.134633 0.135869 0.154208 0.173296 0.136839 0.165239 0.167411 0.173305 0.155222 0.147580 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S P O O O O N C C C C C C C C C C C C C C -0.121414 -0.393442 0.048579 0.097539 -0.005383 -0.006063 -0.248389 0.298226 0.584574 0.353551 -0.146350 0.142125 -0.292398 -0.164263 0.228701 -0.779246 0.006524 0.134689 0.128618 0.129020 0.004802 -0.00000 2.20028920e+00 4.69671009e-01 -9.38353722e-01 2.54587427e+02 -1.05934478e+01 2.48274693e+02 -1.66309916e+01 -2.28744335e+01 1.85100310e+02 -4.1037 -0.7706 -0.0013 -0.0010 -0.0005 3.6943 14.2522 22.7264 29.1554 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 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.1584 22.7236 29.1533 31.8775 44.0479 56.2221 61.5745 89.2067 118.9865 134.7975 177.1502 186.9936 219.1099 240.7778 260.4775 268.7622 290.3753 325.7592 366.3143 402.3396 402.4375 418.8006 426.1844 440.8499 487.9631 492.4462 517.8130 538.4408 598.3541 629.7364 642.8159 645.2371 695.5248 700.3423 728.6993 742.3302 746.5600 759.5793 787.3572 818.8914 835.0172 857.7527 865.7412 875.8158 887.4737 937.2286 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0.000000162 0.000001014 -0.000002798 -0.000003850 -0.000000729 -0.000000872 -0.000002269 -0.000004757 0.000003475 0.000002510 -0.000003201 -0.000001380 0.000001445 -0.000005668 -0.000002693 0.000000185 -0.000002468 0.000002427 309.19286099999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;7;3;4;5;6;2;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1095,2.0021,-1.8441;1.5656,1.0874,-.195;.3231,1.0234,.9154;2.6921,1.7371,.7469;-5.4746,-.7881,-.6425;-4.7134,-2.6368,.1995;-4.5927,-1.4595,-.12;2.1043,-.6357,-.3056;-.8795,.4092,.628;2.7307,-1.2394,.7933;1.8152,-1.384,-1.4492;2.9017,3.1741,.8668;3.0647,-2.5887,.74;2.1492,-2.7363,-1.4928;-1.0605,-.9248,.9946;-1.8998,1.1384,.0179;2.7713,-3.3382,-.4009;-3.2944,-.8057,.1423;-2.2803,-1.5411,.7508;-3.1215,.5258,-.2278;1.8357,3.8354,1.7205;2.9566,-.6532,1.6756;1.3348,-.9078,-2.2956;3.8895,3.2539,1.3204;2.938,3.6033,-.1377;3.5549,-3.0557,1.5865;1.9236,-3.317,-2.3796;-.2442,-1.4612,1.4602;-1.7194,2.1663,-.2653;3.0306,-4.3903,-.4377;-2.455,-2.5728,1.0221;-3.9339,1.0602,-.6999;.8556,3.7714,1.2447;1.7767,3.3624,2.7028;2.0845,4.892,1.855; Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C14H14NO4PS)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.19286099999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;7;3;4;5;6;2;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1095,2.0021,-1.8441;1.5656,1.0874,-.195;.3231,1.0234,.9154;2.6921,1.7371,.7469;-5.4746,-.7881,-.6425;-4.7134,-2.6368,.1995;-4.5927,-1.4595,-.12;2.1043,-.6357,-.3056;-.8795,.4092,.628;2.7307,-1.2394,.7933;1.8152,-1.384,-1.4492;2.9017,3.1741,.8668;3.0647,-2.5887,.74;2.1492,-2.7363,-1.4928;-1.0605,-.9248,.9946;-1.8998,1.1384,.0179;2.7713,-3.3382,-.4009;-3.2944,-.8057,.1423;-2.2803,-1.5411,.7508;-3.1215,.5258,-.2278;1.8357,3.8354,1.7205;2.9566,-.6532,1.6756;1.3348,-.9078,-2.2956;3.8895,3.2539,1.3204;2.938,3.6033,-.1377;3.5549,-3.0557,1.5865;1.9236,-3.317,-2.3796;-.2442,-1.4612,1.4602;-1.7194,2.1663,-.2653;3.0306,-4.3903,-.4377;-2.455,-2.5728,1.0221;-3.9339,1.0602,-.6999;.8556,3.7714,1.2447;1.7767,3.3624,2.7028;2.0845,4.892,1.855; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction EPN CONF18 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 583 A 562 A 562 896 583 84 84 1962.9782091684 35 35 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0396145839 0.000000 1.940114 0.000000 3.031699 1.667613 0.000000 3.047626 1.605729 2.479951 0.000000 7.251178 7.299434 6.270710 8.660397 0.000000 7.720200 7.310976 6.267003 8.618104 2.169337 0.000000 6.889922 6.664626 5.603767 8.002438 1.225340 1.225811 0.000000 3.211601 1.808748 2.723294 2.661420 7.587940 7.123245 6.750111 0.000000 3.550302 2.667491 1.380568 3.812308 4.915592 4.915325 4.223739 3.296420 0.000000 4.482296 2.783561 3.306298 2.977066 8.342141 7.597293 7.383411 1.401537 3.972162 0.000000 3.481312 2.782709 3.689677 3.915784 7.358410 6.849043 6.544752 1.396999 3.845979 2.426541 0.000000 3.454618 2.695710 3.358143 1.457153 9.388269 9.602130 8.866269 4.065040 4.690301 4.417389 5.226950 0.000000 5.619171 4.078650 4.538146 4.341786 8.835903 7.796999 7.787902 2.414480 4.955448 1.391075 2.793761 5.766473 0.000000 4.863803 4.079926 4.823880 5.032106 7.914587 7.068868 6.997775 2.413325 4.854365 2.793775 1.393605 6.408323 2.417657 0.000000 4.618833 3.515710 2.390821 4.607487 4.709928 4.111782 3.742354 3.433647 1.395248 3.809461 3.801615 5.702289 4.455387 4.446410 0.000000 3.642675 3.472279 2.399989 4.687829 4.114207 4.711794 3.744322 4.391476 1.394650 5.262717 4.723981 5.283868 6.249720 5.804307 2.432121 0.000000 5.776079 4.591585 5.172100 5.204092 8.634583 7.541406 7.605108 2.785276 5.331979 2.415181 2.414965 6.635848 1.396251 1.393367 4.738609 6.483421 0.000000 5.587822 5.226545 4.126669 6.532199 2.317232 2.317248 1.477153 5.419925 2.746586 6.075603 5.382816 7.399677 6.631323 6.002782 2.393954 2.395789 6.595543 0.000000 5.547818 4.753328 3.658037 5.955774 3.565388 2.724775 2.472334 4.600054 2.404366 5.020184 4.651596 7.007094 5.446707 5.107114 1.388232 2.803838 5.484028 1.392657 0.000000 4.763787 4.720714 3.663283 6.017939 2.726779 3.566259 2.473336 5.353904 2.402638 6.197257 5.432291 6.670145 6.993252 6.326270 2.801103 1.388602 7.048787 1.392695 2.436615 0.000000 4.073688 3.360595 3.292922 2.466668 8.966652 9.332329 8.529235 4.916074 4.506036 5.235839 6.106575 1.517457 6.613692 7.321954 5.619080 4.911880 7.539030 7.095635 6.840170 6.270816 0.000000 4.780141 2.909215 3.213108 2.577911 8.745067 8.058623 7.801684 2.156729 4.115960 1.083054 3.406060 3.912162 2.152505 3.876812 4.083383 5.435244 3.399364 6.438055 5.391486 6.477301 4.626622 0.000000 2.953247 2.906284 3.881181 4.253743 7.008141 6.767195 6.338215 2.150920 3.896739 3.405866 1.083496 5.396059 3.877221 2.156721 4.069723 4.472283 3.400099 5.232832 4.769704 5.117521 6.235197 4.297105 0.000000 4.394211 3.520028 4.225913 2.015759 10.386381 10.486446 9.810149 4.578129 5.595944 4.670135 5.786532 1.089872 5.928985 6.842877 6.486115 6.299822 6.904305 8.335240 7.834686 7.680724 2.171743 4.032570 6.076286 0.000000 2.969680 2.866457 3.821341 2.079865 9.503195 9.879047 9.074366 4.323469 5.036023 4.935753 5.277757 1.092950 6.255198 6.530661 6.146016 5.431770 6.948566 7.639376 7.381363 6.796814 2.172994 4.626669 5.251361 1.775807 0.000000 6.582536 4.929160 5.247317 4.941645 9.573026 8.394298 8.476124 3.397146 5.708589 2.146513 3.877744 6.305126 1.083995 3.400015 5.117896 7.057261 2.154951 7.352641 6.086224 7.790575 7.103566 2.477499 4.961196 6.324031 6.906226 0.000000 5.407545 4.929420 5.679593 5.992391 8.009118 7.152919 7.142769 3.394623 5.548623 3.877503 2.147913 7.323200 3.400592 1.083728 5.100222 6.341663 2.152703 6.316159 5.534067 6.697017 8.244689 4.960539 2.481546 7.792974 7.344758 4.296439 0.000000 4.974459 3.537005 2.606145 4.399973 5.677319 4.790104 4.626787 3.052032 2.143508 3.056707 3.565318 5.633362 3.569126 4.009265 1.082069 3.402847 4.009977 3.386804 2.157635 3.882832 5.696279 3.308172 4.111603 6.272076 6.191035 4.122062 4.784043 0.000000 3.243806 3.458259 2.621378 4.546419 4.792952 5.678837 4.628553 4.740576 2.142571 5.702766 5.147725 4.863292 6.819631 6.364569 3.402360 1.081317 7.105193 3.388112 3.884765 2.158388 4.400874 5.794847 4.785326 5.929288 4.875664 7.649563 6.914281 4.279255 0.000000 6.821313 5.675418 6.202396 6.249995 9.238774 7.965507 8.173444 3.869420 6.281646 3.396128 3.396736 7.677115 2.152646 2.150699 5.549548 7.421742 1.084144 7.293177 6.142920 7.877768 8.587647 4.293894 4.295967 7.890639 7.999788 2.480677 2.479534 4.785952 8.098121 0.000000 6.469152 5.571636 4.545508 6.718880 3.882540 2.404391 2.667175 5.128571 3.395553 5.359193 5.074874 7.857785 5.526916 5.248776 2.158996 3.884515 5.470332 2.145055 1.080982 3.406959 7.743531 5.778989 5.304826 8.619247 8.280899 6.055634 5.594383 2.513008 4.965575 5.960301 0.000000 5.256666 5.522675 4.553305 6.815851 2.406952 3.883871 2.668232 6.284270 3.393656 7.206555 6.291876 7.324526 8.023017 7.214348 3.881818 2.158462 8.024698 2.144773 3.406760 1.081025 6.844569 7.487147 5.846197 8.372535 7.348880 8.845981 7.502795 4.963682 2.513248 8.847639 4.283863 0.000000 3.568635 3.127306 2.818348 2.785447 8.026329 8.553954 7.675205 4.835728 3.833384 5.369048 5.895386 2.164700 6.751647 7.177494 5.078167 4.003728 7.544785 6.275923 6.188680 5.340367 1.091340 4.916897 5.887009 3.078597 2.505027 7.349233 8.032418 5.351237 3.389219 8.612366 7.159450 5.837056 0.000000 4.792683 3.690167 3.283050 2.702840 8.999924 9.185690 8.472779 5.014205 4.481193 5.072718 6.306298 2.161524 6.397438 7.411875 5.417314 5.066683 7.451230 7.045898 6.656810 6.373910 1.091818 4.309541 6.588886 2.527242 3.078164 6.752773 8.394404 5.375407 4.739447 8.458087 7.480504 7.034843 1.772490 0.000000 4.794350 4.352794 4.353329 3.398647 9.779649 10.277859 9.424855 5.934976 5.512374 6.256090 7.097845 2.143765 7.626605 8.330865 6.668322 5.774028 8.561427 8.020585 7.852093 7.106665 1.093824 5.616206 7.171267 2.495454 2.521900 8.087028 9.238238 6.778064 5.137584 9.607957 8.776328 7.578355 1.771596 1.775740 0.000000 C14H14NO4PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.19286099999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;7;3;4;5;6;2;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5906,-1.3273,2.0461;1.7747,-.4954,.3031;.6137,-.9597,-.8003;3.0797,-.838,-.5676;-5.5029,-.9862,.5813;-5.359,.9086,-.4651;-4.8718,-.1234,-.0177;1.72,1.3105,.2187;-.7315,-.7451,-.5757;2.1493,1.9648,-.9441;1.1681,2.0409,1.2739;3.7489,-2.1318,-.5286;2.0245,3.3467,-1.0427;1.0427,3.4246,1.1653;-1.3252,.4094,-1.0869;-1.4774,-1.6981,.1176;1.4683,4.0766,.0098;-3.424,-.3412,-.2135;-2.6861,.6157,-.9058;-2.8388,-1.4956,.301;2.9827,-3.1922,-1.2975;2.5806,1.3939,-1.7572;.8431,1.5271,2.1707;4.7223,-1.9325,-.9764;3.8919,-2.4159,.517;2.3619,3.8551,-1.9387;.6134,3.9908,1.9835;-.7139,1.1301,-1.6139;-.9812,-2.5741,.5119;1.37,5.1531,-.0718;-3.1784,1.4985,-1.2887;-3.4473,-2.2126,.8342;2.021,-3.4014,-.8258;2.8032,-2.8721,-2.3258;3.5657,-4.1175,-1.3154; 0.3633110 0.1763370 0.1384944 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 NBasis= 562 RedAO= T EigKep= 1.10D-06 NBF= 562 NBsUse= 562 1.00D-06 EigRej= -1.00D+00 NBFU= 562 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 578 578 578 578 578 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1637.41065083311 -1637.41065083342 -0.000000000312 -1637.41065083 2 1.632757822618e+03 -7.779477334210e+03 2.546370266175e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414886846 LenY= 1414546374 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT800.300S 2024-09-17T18:55:44.000 -88.81928 -77.19525 -19.17974 -19.17250 -19.16383 -19.16372 -14.55907 -10.27244 -10.24950 -10.24779 -10.21502 -10.21433 -10.21421 -10.20828 -10.20815 -10.20666 -10.20664 -10.20540 -10.20331 -10.20193 -10.17921 -7.90725 -6.67862 -5.87151 -5.86413 -5.86364 -4.84146 -4.84032 -4.83767 -1.24176 -1.10251 -1.06791 -1.06460 -0.90354 -0.88953 -0.82158 -0.80156 -0.78985 -0.77935 -0.77541 -0.74688 -0.71095 -0.67166 -0.65498 -0.63723 -0.63439 -0.62024 -0.59100 -0.57200 -0.55979 -0.54632 -0.54222 -0.53090 -0.50991 -0.50260 -0.49795 -0.48155 -0.48065 -0.47670 -0.46301 -0.45897 -0.45338 -0.45081 -0.43550 -0.43321 -0.40647 -0.40412 -0.39986 -0.39594 -0.38534 -0.37703 -0.37536 -0.35196 -0.33943 -0.33347 -0.32460 -0.32301 -0.30505 -0.29455 -0.29125 -0.28565 -0.28258 -0.26181 -0.25566 -0.10358 -0.06328 -0.04474 -0.04091 -0.01875 -0.01351 -0.00086 0.00599 0.01097 0.01603 0.01753 0.01946 0.01980 0.03228 0.03606 0.03843 0.04096 0.04673 0.05199 0.05305 0.05712 0.06075 0.06398 0.06626 0.07191 0.07553 0.07761 0.08228 0.08374 0.08941 0.09342 0.09867 0.09916 0.10069 0.10658 0.11050 0.11458 0.11860 0.12085 0.12499 0.12594 0.12834 0.13191 0.13687 0.14047 0.14192 0.14682 0.14887 0.15024 0.15359 0.15840 0.16040 0.16435 0.16795 0.16925 0.17257 0.17441 0.18060 0.18442 0.18672 0.19029 0.19239 0.19411 0.19556 0.19712 0.19985 0.20453 0.20817 0.20979 0.21148 0.21477 0.21764 0.22049 0.22184 0.22569 0.22841 0.23253 0.23351 0.23551 0.23894 0.24228 0.24497 0.24587 0.25070 0.25423 0.25611 0.26314 0.26440 0.27045 0.27219 0.27633 0.27964 0.28353 0.28808 0.29087 0.29492 0.29527 0.30109 0.30478 0.30780 0.31082 0.31815 0.32216 0.32367 0.32757 0.33171 0.33634 0.33945 0.34595 0.35144 0.35811 0.36185 0.36774 0.37079 0.37590 0.37700 0.38699 0.39102 0.40253 0.40668 0.41153 0.41333 0.42489 0.43221 0.43610 0.44606 0.45529 0.46375 0.46714 0.47526 0.49079 0.50134 0.50657 0.51173 0.51762 0.52344 0.52613 0.53067 0.53984 0.54316 0.55223 0.55716 0.56418 0.56556 0.57123 0.57359 0.58705 0.58919 0.59859 0.60184 0.60900 0.61808 0.63034 0.63717 0.63941 0.64648 0.65524 0.66307 0.66597 0.67164 0.67511 0.67996 0.68595 0.68774 0.69464 0.69541 0.70253 0.70689 0.71328 0.71469 0.71822 0.72071 0.72423 0.73557 0.74366 0.76010 0.76310 0.76742 0.79089 0.79725 0.80269 0.80961 0.81495 0.82372 0.82534 0.82833 0.83764 0.84415 0.84998 0.85203 0.85882 0.86071 0.87499 0.88241 0.88665 0.89099 0.90240 0.90365 0.90975 0.91764 0.92978 0.93699 0.93878 0.95713 0.95919 0.97493 0.98566 0.99582 1.00174 1.01363 1.01795 1.02001 1.02434 1.03451 1.05046 1.05915 1.06153 1.07436 1.08143 1.08554 1.08936 1.09630 1.11715 1.12336 1.12633 1.13766 1.15010 1.17872 1.17903 1.19558 1.20489 1.20838 1.21201 1.22159 1.22428 1.24578 1.24872 1.28227 1.28397 1.30854 1.31216 1.32127 1.34707 1.37348 1.38526 1.39730 1.41266 1.44007 1.46776 1.47577 1.48690 1.49876 1.50323 1.50856 1.51582 1.53049 1.53744 1.54004 1.54925 1.55308 1.55672 1.56229 1.56901 1.57709 1.57845 1.59298 1.60740 1.61973 1.62705 1.63508 1.64185 1.64530 1.65591 1.67223 1.68486 1.69845 1.70908 1.71729 1.72145 1.72817 1.73872 1.75760 1.75904 1.76599 1.77236 1.79047 1.79375 1.80445 1.82365 1.83714 1.84743 1.85153 1.85711 1.87173 1.88376 1.88995 1.90289 1.90668 1.91386 1.92192 1.92460 1.92639 1.93545 1.94595 1.94885 1.96192 1.96979 1.97790 1.98501 1.99695 2.01340 2.02688 2.04326 2.04537 2.05188 2.06533 2.07045 2.07876 2.09730 2.10138 2.11225 2.13046 2.17973 2.20196 2.23388 2.26904 2.27283 2.27605 2.28174 2.30393 2.30989 2.31630 2.33191 2.38336 2.39860 2.40999 2.41846 2.42624 2.45947 2.47381 2.47821 2.48552 2.48808 2.51356 2.57142 2.58793 2.61137 2.61220 2.62520 2.63382 2.63656 2.64846 2.66183 2.67999 2.68897 2.70313 2.71112 2.72086 2.72957 2.73500 2.74239 2.74703 2.76154 2.76971 2.77344 2.77622 2.78037 2.78442 2.79436 2.80551 2.80824 2.81501 2.82687 2.83080 2.84254 2.84890 2.85919 2.86328 2.86513 2.87826 2.89546 2.90635 2.91044 2.92087 2.93541 2.94090 2.95592 2.99176 3.03031 3.05627 3.07256 3.09353 3.10280 3.11958 3.16220 3.18764 3.22185 3.25740 3.26849 3.28347 3.30362 3.32204 3.34779 3.37025 3.37424 3.37830 3.39387 3.44389 3.48325 3.49601 3.52395 3.53967 3.61026 3.61361 3.64175 3.68569 3.77857 3.78237 3.79767 3.80568 3.82100 3.82476 3.83197 3.95534 3.98408 3.99628 4.02120 4.13371 4.14110 4.14593 4.15067 4.18335 4.22697 4.53751 4.71685 4.81764 4.82311 4.99020 5.01548 5.06075 5.10218 5.10924 5.11895 5.17211 5.21230 5.48520 5.65141 5.75471 6.26272 7.24343 7.99327 13.98482 14.08437 14.11194 17.38264 17.40680 17.52538 23.57316 23.58754 23.83983 23.90154 23.92907 23.93470 23.94276 23.96578 24.02417 24.04331 24.07174 24.08760 24.16688 24.16873 35.40013 49.89431 49.90704 49.94646 50.00057 163.38402 189.19384 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 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S P O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.121414 -0.393442 0.048579 0.097539 -0.005383 -0.006063 -0.248389 0.298226 0.584574 0.195739 -0.313720 -0.215077 -0.427030 -0.300132 0.074493 -0.952542 -0.130315 0.134689 -0.036621 -0.038391 -0.471305 0.157812 0.167370 0.167473 0.189729 0.134633 0.135869 0.154208 0.173296 0.136839 0.165239 0.167411 0.173305 0.155222 0.147580 -0.00000 5.5926 1.1938 -2.3851 6.1960 -167.5563 -120.4967 -138.3123 -0.9192 -5.9029 2.0650 -25.4345 21.6251 3.8095 -0.9192 -5.9029 2.0650 245.9629 20.6765 -14.0453 24.0185 -41.1789 -32.6868 -10.3298 14.3313 -7.7130 -0.2146 -7716.9417 -2808.9688 -966.3492 -154.0947 -31.2673 -9.6810 1.6125 -54.0436 6.4914 -1540.9573 -1217.2768 -651.4517 32.7904 -65.0085 4.2915 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 ALCAMI 2024-09-17T00:00:00.000 0 Wavefunction EPN CONF18 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1637.4106508 RMSD=3.627e-10 Dipole=2.2384928,0.1706027,0.9499556 Quadrupole=-15.5543207,11.9937293,3.5605914,-10.6013415,2.5949394,3.9724292 PG=C01 [X(C14H14N1O4P1S1)] 0 1.1095359733 2.0020689409 -1.8440898337 0 1.5655703402 1.0874279094 -0.1949973666 0 0.3230767241 1.0234307548 0.9154297358 0 2.6921366272 1.7370884381 0.7468916043 0 -5.4745841293 -0.7881222048 -0.6425184645 0 -4.7133672984 -2.6367704163 0.1995463862 0 -4.5927411767 -1.4594941574 -0.1199556504 0 2.1043373531 -0.6356723496 -0.3055603084 0 -0.8794586769 0.4092057203 0.6280203631 0 2.7306589097 -1.2393659402 0.7933394968 0 1.8151578554 -1.38403478 -1.4492098763 0 2.901717017 3.1740983239 0.8667810194 0 3.0647317166 -2.5886754321 0.7399697484 0 2.1492173906 -2.7363076551 -1.4927643138 0 -1.0604529258 -0.9247997529 0.9946079653 0 -1.8998008549 1.1383928786 0.0179073739 0 2.771298381 -3.3382334193 -0.4008973521 0 -3.2943749301 -0.8056995793 0.1423028431 0 -2.2802701866 -1.5410819573 0.7508237135 0 -3.1214955463 0.5257534102 -0.2277582629 0 1.8356705457 3.8354065718 1.7205324813 0 2.9565761966 -0.653154805 1.6755662781 0 1.3347561406 -0.9077596084 -2.2955784305 0 3.8894950457 3.2539058472 1.3203726325 0 2.9379589137 3.6033460232 -0.1376952175 0 3.5549487038 -3.0556586863 1.5865273037 0 1.9236323646 -3.3169587767 -2.3795690158 0 -0.2441541952 -1.4612113907 1.46021826 0 -1.7193574753 2.166254212 -0.265265703 0 3.0305599818 -4.3902775862 -0.4377172562 0 -2.4549561296 -2.5727898352 1.0220913386 0 -3.9339088761 1.0602399042 -0.6999059861 0 0.8556405207 3.7713520835 1.2446522864 0 1.7766617314 3.3624065754 2.7028027717 0 2.0845008193 4.8920278446 1.8550141167 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C14H14NO4PS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.19286099999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;7;3;4;5;6;2;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1095,2.0021,-1.8441;1.5656,1.0874,-.195;.3231,1.0234,.9154;2.6921,1.7371,.7469;-5.4746,-.7881,-.6425;-4.7134,-2.6368,.1995;-4.5927,-1.4595,-.12;2.1043,-.6357,-.3056;-.8795,.4092,.628;2.7307,-1.2394,.7933;1.8152,-1.384,-1.4492;2.9017,3.1741,.8668;3.0647,-2.5887,.74;2.1492,-2.7363,-1.4928;-1.0605,-.9248,.9946;-1.8998,1.1384,.0179;2.7713,-3.3382,-.4009;-3.2944,-.8057,.1423;-2.2803,-1.5411,.7508;-3.1215,.5258,-.2278;1.8357,3.8354,1.7205;2.9566,-.6532,1.6756;1.3348,-.9078,-2.2956;3.8895,3.2539,1.3204;2.938,3.6033,-.1377;3.5549,-3.0557,1.5865;1.9236,-3.317,-2.3796;-.2442,-1.4612,1.4602;-1.7194,2.1663,-.2653;3.0306,-4.3903,-.4377;-2.455,-2.5728,1.0221;-3.9339,1.0602,-.6999;.8556,3.7714,1.2447;1.7767,3.3624,2.7028;2.0845,4.892,1.855; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum EPN CONF18 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 583 A 562 A 562 896 583 84 84 1962.9782091684 35 35 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0396145839 0.000000 1.940114 0.000000 3.031699 1.667613 0.000000 3.047626 1.605729 2.479951 0.000000 7.251178 7.299434 6.270710 8.660397 0.000000 7.720200 7.310976 6.267003 8.618104 2.169337 0.000000 6.889922 6.664626 5.603767 8.002438 1.225340 1.225811 0.000000 3.211601 1.808748 2.723294 2.661420 7.587940 7.123245 6.750111 0.000000 3.550302 2.667491 1.380568 3.812308 4.915592 4.915325 4.223739 3.296420 0.000000 4.482296 2.783561 3.306298 2.977066 8.342141 7.597293 7.383411 1.401537 3.972162 0.000000 3.481312 2.782709 3.689677 3.915784 7.358410 6.849043 6.544752 1.396999 3.845979 2.426541 0.000000 3.454618 2.695710 3.358143 1.457153 9.388269 9.602130 8.866269 4.065040 4.690301 4.417389 5.226950 0.000000 5.619171 4.078650 4.538146 4.341786 8.835903 7.796999 7.787902 2.414480 4.955448 1.391075 2.793761 5.766473 0.000000 4.863803 4.079926 4.823880 5.032106 7.914587 7.068868 6.997775 2.413325 4.854365 2.793775 1.393605 6.408323 2.417657 0.000000 4.618833 3.515710 2.390821 4.607487 4.709928 4.111782 3.742354 3.433647 1.395248 3.809461 3.801615 5.702289 4.455387 4.446410 0.000000 3.642675 3.472279 2.399989 4.687829 4.114207 4.711794 3.744322 4.391476 1.394650 5.262717 4.723981 5.283868 6.249720 5.804307 2.432121 0.000000 5.776079 4.591585 5.172100 5.204092 8.634583 7.541406 7.605108 2.785276 5.331979 2.415181 2.414965 6.635848 1.396251 1.393367 4.738609 6.483421 0.000000 5.587822 5.226545 4.126669 6.532199 2.317232 2.317248 1.477153 5.419925 2.746586 6.075603 5.382816 7.399677 6.631323 6.002782 2.393954 2.395789 6.595543 0.000000 5.547818 4.753328 3.658037 5.955774 3.565388 2.724775 2.472334 4.600054 2.404366 5.020184 4.651596 7.007094 5.446707 5.107114 1.388232 2.803838 5.484028 1.392657 0.000000 4.763787 4.720714 3.663283 6.017939 2.726779 3.566259 2.473336 5.353904 2.402638 6.197257 5.432291 6.670145 6.993252 6.326270 2.801103 1.388602 7.048787 1.392695 2.436615 0.000000 4.073688 3.360595 3.292922 2.466668 8.966652 9.332329 8.529235 4.916074 4.506036 5.235839 6.106575 1.517457 6.613692 7.321954 5.619080 4.911880 7.539030 7.095635 6.840170 6.270816 0.000000 4.780141 2.909215 3.213108 2.577911 8.745067 8.058623 7.801684 2.156729 4.115960 1.083054 3.406060 3.912162 2.152505 3.876812 4.083383 5.435244 3.399364 6.438055 5.391486 6.477301 4.626622 0.000000 2.953247 2.906284 3.881181 4.253743 7.008141 6.767195 6.338215 2.150920 3.896739 3.405866 1.083496 5.396059 3.877221 2.156721 4.069723 4.472283 3.400099 5.232832 4.769704 5.117521 6.235197 4.297105 0.000000 4.394211 3.520028 4.225913 2.015759 10.386381 10.486446 9.810149 4.578129 5.595944 4.670135 5.786532 1.089872 5.928985 6.842877 6.486115 6.299822 6.904305 8.335240 7.834686 7.680724 2.171743 4.032570 6.076286 0.000000 2.969680 2.866457 3.821341 2.079865 9.503195 9.879047 9.074366 4.323469 5.036023 4.935753 5.277757 1.092950 6.255198 6.530661 6.146016 5.431770 6.948566 7.639376 7.381363 6.796814 2.172994 4.626669 5.251361 1.775807 0.000000 6.582536 4.929160 5.247317 4.941645 9.573026 8.394298 8.476124 3.397146 5.708589 2.146513 3.877744 6.305126 1.083995 3.400015 5.117896 7.057261 2.154951 7.352641 6.086224 7.790575 7.103566 2.477499 4.961196 6.324031 6.906226 0.000000 5.407545 4.929420 5.679593 5.992391 8.009118 7.152919 7.142769 3.394623 5.548623 3.877503 2.147913 7.323200 3.400592 1.083728 5.100222 6.341663 2.152703 6.316159 5.534067 6.697017 8.244689 4.960539 2.481546 7.792974 7.344758 4.296439 0.000000 4.974459 3.537005 2.606145 4.399973 5.677319 4.790104 4.626787 3.052032 2.143508 3.056707 3.565318 5.633362 3.569126 4.009265 1.082069 3.402847 4.009977 3.386804 2.157635 3.882832 5.696279 3.308172 4.111603 6.272076 6.191035 4.122062 4.784043 0.000000 3.243806 3.458259 2.621378 4.546419 4.792952 5.678837 4.628553 4.740576 2.142571 5.702766 5.147725 4.863292 6.819631 6.364569 3.402360 1.081317 7.105193 3.388112 3.884765 2.158388 4.400874 5.794847 4.785326 5.929288 4.875664 7.649563 6.914281 4.279255 0.000000 6.821313 5.675418 6.202396 6.249995 9.238774 7.965507 8.173444 3.869420 6.281646 3.396128 3.396736 7.677115 2.152646 2.150699 5.549548 7.421742 1.084144 7.293177 6.142920 7.877768 8.587647 4.293894 4.295967 7.890639 7.999788 2.480677 2.479534 4.785952 8.098121 0.000000 6.469152 5.571636 4.545508 6.718880 3.882540 2.404391 2.667175 5.128571 3.395553 5.359193 5.074874 7.857785 5.526916 5.248776 2.158996 3.884515 5.470332 2.145055 1.080982 3.406959 7.743531 5.778989 5.304826 8.619247 8.280899 6.055634 5.594383 2.513008 4.965575 5.960301 0.000000 5.256666 5.522675 4.553305 6.815851 2.406952 3.883871 2.668232 6.284270 3.393656 7.206555 6.291876 7.324526 8.023017 7.214348 3.881818 2.158462 8.024698 2.144773 3.406760 1.081025 6.844569 7.487147 5.846197 8.372535 7.348880 8.845981 7.502795 4.963682 2.513248 8.847639 4.283863 0.000000 3.568635 3.127306 2.818348 2.785447 8.026329 8.553954 7.675205 4.835728 3.833384 5.369048 5.895386 2.164700 6.751647 7.177494 5.078167 4.003728 7.544785 6.275923 6.188680 5.340367 1.091340 4.916897 5.887009 3.078597 2.505027 7.349233 8.032418 5.351237 3.389219 8.612366 7.159450 5.837056 0.000000 4.792683 3.690167 3.283050 2.702840 8.999924 9.185690 8.472779 5.014205 4.481193 5.072718 6.306298 2.161524 6.397438 7.411875 5.417314 5.066683 7.451230 7.045898 6.656810 6.373910 1.091818 4.309541 6.588886 2.527242 3.078164 6.752773 8.394404 5.375407 4.739447 8.458087 7.480504 7.034843 1.772490 0.000000 4.794350 4.352794 4.353329 3.398647 9.779649 10.277859 9.424855 5.934976 5.512374 6.256090 7.097845 2.143765 7.626605 8.330865 6.668322 5.774028 8.561427 8.020585 7.852093 7.106665 1.093824 5.616206 7.171267 2.495454 2.521900 8.087028 9.238238 6.778064 5.137584 9.607957 8.776328 7.578355 1.771596 1.775740 0.000000 C14H14NO4PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.19286099999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;7;3;4;5;6;2;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5906,-1.3273,2.0461;1.7747,-.4954,.3031;.6137,-.9597,-.8003;3.0797,-.838,-.5676;-5.5029,-.9862,.5813;-5.359,.9086,-.4651;-4.8718,-.1234,-.0177;1.72,1.3105,.2187;-.7315,-.7451,-.5757;2.1493,1.9648,-.9441;1.1681,2.0409,1.2739;3.7489,-2.1318,-.5286;2.0245,3.3467,-1.0427;1.0427,3.4246,1.1653;-1.3252,.4094,-1.0869;-1.4774,-1.6981,.1176;1.4683,4.0766,.0098;-3.424,-.3412,-.2135;-2.6861,.6157,-.9058;-2.8388,-1.4956,.301;2.9827,-3.1922,-1.2975;2.5806,1.3939,-1.7572;.8431,1.5271,2.1707;4.7223,-1.9325,-.9764;3.8919,-2.4159,.517;2.3619,3.8551,-1.9387;.6134,3.9908,1.9835;-.7139,1.1301,-1.6139;-.9812,-2.5741,.5119;1.37,5.1531,-.0718;-3.1784,1.4985,-1.2887;-3.4473,-2.2126,.8342;2.021,-3.4014,-.8258;2.8032,-2.8721,-2.3258;3.5657,-4.1175,-1.3154; 0.3633110 0.1763370 0.1384944 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 NBasis= 562 RedAO= T EigKep= 1.10D-06 NBF= 562 NBsUse= 562 1.00D-06 EigRej= -1.00D+00 NBFU= 562 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 578 578 578 578 578 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1637.41065083310 -1637.41065083339 -0.000000000289 -1637.41065083 2 1.632757822618e+03 -7.779477334210e+03 2.546370266175e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414886846 LenY= 1414546374 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.6353 341.06 0.0132 0.000 84 85 0.70141 -1637.27705756 2 Singlet-A 3.7836 327.69 0.0000 0.000 78 85 0.69058 78 89 -0.11404 3 Singlet-A 3.8081 325.58 0.0068 0.000 83 85 0.70003 4 Singlet-A 4.3222 286.85 0.0011 0.000 77 85 0.68718 77 89 -0.10873 5 Singlet-A 4.3961 282.03 0.0988 0.000 79 85 -0.33002 80 85 -0.36436 81 85 -0.20918 82 85 0.41809 6 Singlet-A 4.4262 280.11 0.1149 0.000 79 85 0.26287 80 85 0.26033 81 85 0.19865 82 85 0.54880 7 Singlet-A 4.4947 275.85 0.0235 0.000 81 85 -0.14891 83 86 -0.33107 84 86 0.59524 8 Singlet-A 4.5123 274.77 0.0656 0.000 79 85 -0.19580 80 85 -0.21615 81 85 0.62218 84 86 0.11446 9 Singlet-A 4.6772 265.08 0.0296 0.000 79 85 0.14761 80 85 -0.15864 83 86 0.58299 84 86 0.31840 10 Singlet-A 4.6847 264.66 0.0161 0.000 79 85 0.48607 80 85 -0.45811 83 86 -0.19213 PT24788.700S 2024-09-17T20:17:32.000 -88.81928 -77.19525 -19.17974 -19.17250 -19.16383 -19.16372 -14.55907 -10.27244 -10.24950 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0.12085 0.12499 0.12594 0.12834 0.13191 0.13687 0.14047 0.14192 0.14682 0.14887 0.15024 0.15359 0.15840 0.16040 0.16435 0.16795 0.16925 0.17257 0.17441 0.18060 0.18442 0.18672 0.19029 0.19239 0.19411 0.19556 0.19712 0.19985 0.20453 0.20817 0.20979 0.21148 0.21477 0.21764 0.22049 0.22184 0.22569 0.22841 0.23253 0.23351 0.23551 0.23894 0.24228 0.24497 0.24587 0.25070 0.25423 0.25611 0.26314 0.26440 0.27045 0.27219 0.27633 0.27964 0.28353 0.28808 0.29087 0.29492 0.29527 0.30109 0.30478 0.30780 0.31082 0.31815 0.32216 0.32367 0.32757 0.33171 0.33634 0.33945 0.34595 0.35144 0.35811 0.36185 0.36774 0.37079 0.37590 0.37700 0.38699 0.39102 0.40253 0.40668 0.41153 0.41333 0.42489 0.43221 0.43610 0.44606 0.45529 0.46375 0.46714 0.47526 0.49079 0.50134 0.50657 0.51173 0.51762 0.52344 0.52613 0.53067 0.53984 0.54316 0.55223 0.55716 0.56418 0.56556 0.57123 0.57359 0.58705 0.58919 0.59859 0.60184 0.60900 0.61808 0.63034 0.63717 0.63941 0.64648 0.65524 0.66307 0.66597 0.67164 0.67511 0.67996 0.68595 0.68774 0.69464 0.69541 0.70253 0.70689 0.71328 0.71469 0.71822 0.72071 0.72423 0.73557 0.74366 0.76010 0.76310 0.76742 0.79089 0.79725 0.80269 0.80961 0.81495 0.82372 0.82534 0.82833 0.83764 0.84415 0.84998 0.85203 0.85882 0.86071 0.87499 0.88241 0.88665 0.89099 0.90240 0.90365 0.90975 0.91764 0.92978 0.93699 0.93878 0.95713 0.95919 0.97493 0.98566 0.99582 1.00174 1.01363 1.01795 1.02001 1.02434 1.03451 1.05046 1.05915 1.06153 1.07436 1.08143 1.08554 1.08936 1.09630 1.11715 1.12336 1.12633 1.13766 1.15010 1.17872 1.17903 1.19558 1.20489 1.20838 1.21201 1.22159 1.22428 1.24578 1.24872 1.28227 1.28397 1.30854 1.31216 1.32127 1.34707 1.37348 1.38526 1.39730 1.41266 1.44007 1.46776 1.47577 1.48690 1.49876 1.50323 1.50856 1.51582 1.53049 1.53744 1.54004 1.54925 1.55308 1.55672 1.56229 1.56901 1.57709 1.57845 1.59298 1.60740 1.61973 1.62705 1.63508 1.64185 1.64530 1.65591 1.67223 1.68486 1.69845 1.70908 1.71729 1.72145 1.72817 1.73872 1.75760 1.75904 1.76599 1.77236 1.79047 1.79375 1.80445 1.82365 1.83714 1.84743 1.85153 1.85711 1.87173 1.88376 1.88995 1.90289 1.90668 1.91386 1.92192 1.92460 1.92639 1.93545 1.94595 1.94885 1.96192 1.96979 1.97790 1.98501 1.99695 2.01340 2.02688 2.04326 2.04537 2.05188 2.06533 2.07045 2.07876 2.09730 2.10138 2.11225 2.13046 2.17973 2.20196 2.23388 2.26904 2.27283 2.27605 2.28174 2.30393 2.30989 2.31630 2.33191 2.38336 2.39860 2.40999 2.41846 2.42624 2.45947 2.47381 2.47821 2.48552 2.48808 2.51356 2.57142 2.58793 2.61137 2.61220 2.62520 2.63382 2.63656 2.64846 2.66183 2.67999 2.68897 2.70313 2.71112 2.72086 2.72957 2.73500 2.74239 2.74703 2.76154 2.76971 2.77344 2.77622 2.78037 2.78442 2.79436 2.80551 2.80824 2.81501 2.82687 2.83080 2.84254 2.84890 2.85919 2.86328 2.86513 2.87826 2.89546 2.90635 2.91044 2.92087 2.93541 2.94090 2.95592 2.99176 3.03031 3.05627 3.07256 3.09353 3.10280 3.11958 3.16220 3.18764 3.22185 3.25740 3.26849 3.28347 3.30362 3.32204 3.34779 3.37025 3.37424 3.37830 3.39387 3.44389 3.48325 3.49601 3.52395 3.53967 3.61026 3.61361 3.64175 3.68569 3.77857 3.78237 3.79767 3.80568 3.82100 3.82476 3.83197 3.95534 3.98408 3.99628 4.02120 4.13371 4.14110 4.14593 4.15067 4.18335 4.22697 4.53751 4.71685 4.81764 4.82311 4.99020 5.01548 5.06075 5.10218 5.10924 5.11895 5.17211 5.21230 5.48520 5.65141 5.75471 6.26272 7.24343 7.99327 13.98482 14.08437 14.11194 17.38264 17.40680 17.52538 23.57316 23.58754 23.83983 23.90154 23.92907 23.93470 23.94276 23.96578 24.02417 24.04331 24.07174 24.08760 24.16688 24.16873 35.40013 49.89431 49.90704 49.94646 50.00057 163.38402 189.19384 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 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S P O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.121414 -0.393442 0.048579 0.097539 -0.005383 -0.006063 -0.248389 0.298226 0.584574 0.195739 -0.313720 -0.215077 -0.427030 -0.300132 0.074493 -0.952542 -0.130315 0.134689 -0.036621 -0.038391 -0.471305 0.157812 0.167370 0.167473 0.189729 0.134633 0.135869 0.154208 0.173296 0.136839 0.165239 0.167411 0.173305 0.155222 0.147580 -0.00000 5.5926 1.1938 -2.3851 6.1960 -167.5563 -120.4967 -138.3123 -0.9192 -5.9029 2.0650 -25.4345 21.6251 3.8095 -0.9192 -5.9029 2.0650 245.9629 20.6765 -14.0453 24.0185 -41.1789 -32.6868 -10.3298 14.3313 -7.7130 -0.2146 -7716.9417 -2808.9688 -966.3492 -154.0947 -31.2673 -9.6810 1.6125 -54.0436 6.4914 -1540.9573 -1217.2768 -651.4517 32.7904 -65.0085 4.2915 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 ALCAMI 2024-09-17T00:00:00.000 0 Electronic spectrum EPN CONF18 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1637.4106508 RMSD=4.622e-10 PG=C01 [X(C14H14N1O4P1S1)] 0 1.1095359733 2.0020689409 -1.8440898337 0 1.5655703402 1.0874279094 -0.1949973666 0 0.3230767241 1.0234307548 0.9154297358 0 2.6921366272 1.7370884381 0.7468916043 0 -5.4745841293 -0.7881222048 -0.6425184645 0 -4.7133672984 -2.6367704163 0.1995463862 0 -4.5927411767 -1.4594941574 -0.1199556504 0 2.1043373531 -0.6356723496 -0.3055603084 0 -0.8794586769 0.4092057203 0.6280203631 0 2.7306589097 -1.2393659402 0.7933394968 0 1.8151578554 -1.38403478 -1.4492098763 0 2.901717017 3.1740983239 0.8667810194 0 3.0647317166 -2.5886754321 0.7399697484 0 2.1492173906 -2.7363076551 -1.4927643138 0 -1.0604529258 -0.9247997529 0.9946079653 0 -1.8998008549 1.1383928786 0.0179073739 0 2.771298381 -3.3382334193 -0.4008973521 0 -3.2943749301 -0.8056995793 0.1423028431 0 -2.2802701866 -1.5410819573 0.7508237135 0 -3.1214955463 0.5257534102 -0.2277582629 0 1.8356705457 3.8354065718 1.7205324813 0 2.9565761966 -0.653154805 1.6755662781 0 1.3347561406 -0.9077596084 -2.2955784305 0 3.8894950457 3.2539058472 1.3203726325 0 2.9379589137 3.6033460232 -0.1376952175 0 3.5549487038 -3.0556586863 1.5865273037 0 1.9236323646 -3.3169587767 -2.3795690158 0 -0.2441541952 -1.4612113907 1.46021826 0 -1.7193574753 2.166254212 -0.265265703 0 3.0305599818 -4.3902775862 -0.4377172562 0 -2.4549561296 -2.5727898352 1.0220913386 0 -3.9339088761 1.0602399042 -0.6999059861 0 0.8556405207 3.7713520835 1.2446522864 0 1.7766617314 3.3624065754 2.7028027717 0 2.0845008193 4.8920278446 1.8550141167 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C14H14NO4PS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.19286099999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;7;3;4;5;6;2;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1095,2.0021,-1.8441;1.5656,1.0874,-.195;.3231,1.0234,.9154;2.6921,1.7371,.7469;-5.4746,-.7881,-.6425;-4.7134,-2.6368,.1995;-4.5927,-1.4595,-.12;2.1043,-.6357,-.3056;-.8795,.4092,.628;2.7307,-1.2394,.7933;1.8152,-1.384,-1.4492;2.9017,3.1741,.8668;3.0647,-2.5887,.74;2.1492,-2.7363,-1.4928;-1.0605,-.9248,.9946;-1.8998,1.1384,.0179;2.7713,-3.3382,-.4009;-3.2944,-.8057,.1423;-2.2803,-1.5411,.7508;-3.1215,.5258,-.2278;1.8357,3.8354,1.7205;2.9566,-.6532,1.6756;1.3348,-.9078,-2.2956;3.8895,3.2539,1.3204;2.938,3.6033,-.1377;3.5549,-3.0557,1.5865;1.9236,-3.317,-2.3796;-.2442,-1.4612,1.4602;-1.7194,2.1663,-.2653;3.0306,-4.3903,-.4377;-2.455,-2.5728,1.0221;-3.9339,1.0602,-.6999;.8556,3.7714,1.2447;1.7767,3.3624,2.7028;2.0845,4.892,1.855; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point EPN CONF18 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 32 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1087 A 961 A 961 1400 1087 84 84 1962.9782091684 35 35 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0396145839 0.000000 1.940114 0.000000 3.031699 1.667613 0.000000 3.047626 1.605729 2.479951 0.000000 7.251178 7.299434 6.270710 8.660397 0.000000 7.720200 7.310976 6.267003 8.618104 2.169337 0.000000 6.889922 6.664626 5.603767 8.002438 1.225340 1.225811 0.000000 3.211601 1.808748 2.723294 2.661420 7.587940 7.123245 6.750111 0.000000 3.550302 2.667491 1.380568 3.812308 4.915592 4.915325 4.223739 3.296420 0.000000 4.482296 2.783561 3.306298 2.977066 8.342141 7.597293 7.383411 1.401537 3.972162 0.000000 3.481312 2.782709 3.689677 3.915784 7.358410 6.849043 6.544752 1.396999 3.845979 2.426541 0.000000 3.454618 2.695710 3.358143 1.457153 9.388269 9.602130 8.866269 4.065040 4.690301 4.417389 5.226950 0.000000 5.619171 4.078650 4.538146 4.341786 8.835903 7.796999 7.787902 2.414480 4.955448 1.391075 2.793761 5.766473 0.000000 4.863803 4.079926 4.823880 5.032106 7.914587 7.068868 6.997775 2.413325 4.854365 2.793775 1.393605 6.408323 2.417657 0.000000 4.618833 3.515710 2.390821 4.607487 4.709928 4.111782 3.742354 3.433647 1.395248 3.809461 3.801615 5.702289 4.455387 4.446410 0.000000 3.642675 3.472279 2.399989 4.687829 4.114207 4.711794 3.744322 4.391476 1.394650 5.262717 4.723981 5.283868 6.249720 5.804307 2.432121 0.000000 5.776079 4.591585 5.172100 5.204092 8.634583 7.541406 7.605108 2.785276 5.331979 2.415181 2.414965 6.635848 1.396251 1.393367 4.738609 6.483421 0.000000 5.587822 5.226545 4.126669 6.532199 2.317232 2.317248 1.477153 5.419925 2.746586 6.075603 5.382816 7.399677 6.631323 6.002782 2.393954 2.395789 6.595543 0.000000 5.547818 4.753328 3.658037 5.955774 3.565388 2.724775 2.472334 4.600054 2.404366 5.020184 4.651596 7.007094 5.446707 5.107114 1.388232 2.803838 5.484028 1.392657 0.000000 4.763787 4.720714 3.663283 6.017939 2.726779 3.566259 2.473336 5.353904 2.402638 6.197257 5.432291 6.670145 6.993252 6.326270 2.801103 1.388602 7.048787 1.392695 2.436615 0.000000 4.073688 3.360595 3.292922 2.466668 8.966652 9.332329 8.529235 4.916074 4.506036 5.235839 6.106575 1.517457 6.613692 7.321954 5.619080 4.911880 7.539030 7.095635 6.840170 6.270816 0.000000 4.780141 2.909215 3.213108 2.577911 8.745067 8.058623 7.801684 2.156729 4.115960 1.083054 3.406060 3.912162 2.152505 3.876812 4.083383 5.435244 3.399364 6.438055 5.391486 6.477301 4.626622 0.000000 2.953247 2.906284 3.881181 4.253743 7.008141 6.767195 6.338215 2.150920 3.896739 3.405866 1.083496 5.396059 3.877221 2.156721 4.069723 4.472283 3.400099 5.232832 4.769704 5.117521 6.235197 4.297105 0.000000 4.394211 3.520028 4.225913 2.015759 10.386381 10.486446 9.810149 4.578129 5.595944 4.670135 5.786532 1.089872 5.928985 6.842877 6.486115 6.299822 6.904305 8.335240 7.834686 7.680724 2.171743 4.032570 6.076286 0.000000 2.969680 2.866457 3.821341 2.079865 9.503195 9.879047 9.074366 4.323469 5.036023 4.935753 5.277757 1.092950 6.255198 6.530661 6.146016 5.431770 6.948566 7.639376 7.381363 6.796814 2.172994 4.626669 5.251361 1.775807 0.000000 6.582536 4.929160 5.247317 4.941645 9.573026 8.394298 8.476124 3.397146 5.708589 2.146513 3.877744 6.305126 1.083995 3.400015 5.117896 7.057261 2.154951 7.352641 6.086224 7.790575 7.103566 2.477499 4.961196 6.324031 6.906226 0.000000 5.407545 4.929420 5.679593 5.992391 8.009118 7.152919 7.142769 3.394623 5.548623 3.877503 2.147913 7.323200 3.400592 1.083728 5.100222 6.341663 2.152703 6.316159 5.534067 6.697017 8.244689 4.960539 2.481546 7.792974 7.344758 4.296439 0.000000 4.974459 3.537005 2.606145 4.399973 5.677319 4.790104 4.626787 3.052032 2.143508 3.056707 3.565318 5.633362 3.569126 4.009265 1.082069 3.402847 4.009977 3.386804 2.157635 3.882832 5.696279 3.308172 4.111603 6.272076 6.191035 4.122062 4.784043 0.000000 3.243806 3.458259 2.621378 4.546419 4.792952 5.678837 4.628553 4.740576 2.142571 5.702766 5.147725 4.863292 6.819631 6.364569 3.402360 1.081317 7.105193 3.388112 3.884765 2.158388 4.400874 5.794847 4.785326 5.929288 4.875664 7.649563 6.914281 4.279255 0.000000 6.821313 5.675418 6.202396 6.249995 9.238774 7.965507 8.173444 3.869420 6.281646 3.396128 3.396736 7.677115 2.152646 2.150699 5.549548 7.421742 1.084144 7.293177 6.142920 7.877768 8.587647 4.293894 4.295967 7.890639 7.999788 2.480677 2.479534 4.785952 8.098121 0.000000 6.469152 5.571636 4.545508 6.718880 3.882540 2.404391 2.667175 5.128571 3.395553 5.359193 5.074874 7.857785 5.526916 5.248776 2.158996 3.884515 5.470332 2.145055 1.080982 3.406959 7.743531 5.778989 5.304826 8.619247 8.280899 6.055634 5.594383 2.513008 4.965575 5.960301 0.000000 5.256666 5.522675 4.553305 6.815851 2.406952 3.883871 2.668232 6.284270 3.393656 7.206555 6.291876 7.324526 8.023017 7.214348 3.881818 2.158462 8.024698 2.144773 3.406760 1.081025 6.844569 7.487147 5.846197 8.372535 7.348880 8.845981 7.502795 4.963682 2.513248 8.847639 4.283863 0.000000 3.568635 3.127306 2.818348 2.785447 8.026329 8.553954 7.675205 4.835728 3.833384 5.369048 5.895386 2.164700 6.751647 7.177494 5.078167 4.003728 7.544785 6.275923 6.188680 5.340367 1.091340 4.916897 5.887009 3.078597 2.505027 7.349233 8.032418 5.351237 3.389219 8.612366 7.159450 5.837056 0.000000 4.792683 3.690167 3.283050 2.702840 8.999924 9.185690 8.472779 5.014205 4.481193 5.072718 6.306298 2.161524 6.397438 7.411875 5.417314 5.066683 7.451230 7.045898 6.656810 6.373910 1.091818 4.309541 6.588886 2.527242 3.078164 6.752773 8.394404 5.375407 4.739447 8.458087 7.480504 7.034843 1.772490 0.000000 4.794350 4.352794 4.353329 3.398647 9.779649 10.277859 9.424855 5.934976 5.512374 6.256090 7.097845 2.143765 7.626605 8.330865 6.668322 5.774028 8.561427 8.020585 7.852093 7.106665 1.093824 5.616206 7.171267 2.495454 2.521900 8.087028 9.238238 6.778064 5.137584 9.607957 8.776328 7.578355 1.771596 1.775740 0.000000 C14H14NO4PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.19286099999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;7;3;4;5;6;2;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5906,-1.3273,2.0461;1.7747,-.4954,.3031;.6137,-.9597,-.8003;3.0797,-.838,-.5676;-5.5029,-.9862,.5813;-5.359,.9086,-.4651;-4.8718,-.1234,-.0177;1.72,1.3105,.2187;-.7315,-.7451,-.5757;2.1493,1.9648,-.9441;1.1681,2.0409,1.2739;3.7489,-2.1318,-.5286;2.0245,3.3467,-1.0427;1.0427,3.4246,1.1653;-1.3252,.4094,-1.0869;-1.4774,-1.6981,.1176;1.4683,4.0766,.0098;-3.424,-.3412,-.2135;-2.6861,.6157,-.9058;-2.8388,-1.4956,.301;2.9827,-3.1922,-1.2975;2.5806,1.3939,-1.7572;.8431,1.5271,2.1707;4.7223,-1.9325,-.9764;3.8919,-2.4159,.517;2.3619,3.8551,-1.9387;.6134,3.9908,1.9835;-.7139,1.1301,-1.6139;-.9812,-2.5741,.5119;1.37,5.1531,-.0718;-3.1784,1.4985,-1.2887;-3.4473,-2.2126,.8342;2.021,-3.4014,-.8258;2.8032,-2.8721,-2.3258;3.5657,-4.1175,-1.3154; 0.3633110 0.1763370 0.1384944 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 NBasis= 961 RedAO= T EigKep= 1.05D-06 NBF= 961 NBsUse= 959 1.00D-06 EigRej= 9.21D-07 NBFU= 959 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1068 1068 1068 1068 1068 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1637.41472862274 -1637.50471375933 -0.089985136592 -1637.50119487570 0.003518883631 -1637.50669092747 -0.005496051773 -1637.50678423198 -0.000093304508 -1637.50681739039 -0.000033158406 -1637.50681938989 -0.000001999504 -1637.50681974311 -0.000000353217 -1637.50681981783 -0.000000074718 -1637.50681983331 -0.000000015481 -1637.50681983400 -0.000000000693 -1637.50681983406 -0.000000000055 -1637.50681983394 0.000000000115 -1637.50681983 13 1.632340537885e+03 -7.779819827807e+03 2.547033875503e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413195954 LenY= 1412013298 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT28498.600S 2024-09-17T21:44:26.000 -88.81602 -77.18284 -19.17870 -19.17149 -19.16228 -19.16218 -14.55624 -10.26934 -10.24720 -10.24444 -10.21210 -10.21139 -10.21052 -10.20601 -10.20511 -10.20399 -10.20362 -10.20332 -10.20119 -10.19964 -10.17790 -7.90340 -6.66277 -5.86670 -5.86088 -5.86045 -4.82594 -4.82467 -4.82228 -1.23524 -1.09637 -1.06210 -1.05954 -0.89969 -0.88653 -0.81688 -0.79746 -0.78669 -0.77685 -0.77320 -0.74036 -0.70648 -0.66823 -0.65188 -0.63440 -0.63203 -0.61697 -0.58775 -0.56945 -0.55656 -0.54312 -0.53926 -0.52883 -0.50751 -0.50006 -0.49598 -0.47902 -0.47825 -0.47476 -0.46020 -0.45744 -0.45103 -0.44837 -0.43277 -0.43109 -0.40516 -0.40324 -0.39840 -0.39445 -0.38365 -0.37459 -0.37288 -0.35123 -0.33845 -0.33147 -0.32385 -0.32098 -0.30389 -0.29319 -0.28987 -0.28462 -0.28099 -0.26033 -0.25452 -0.10109 -0.06282 -0.04384 -0.04047 -0.01675 -0.01422 -0.00168 0.00488 0.01020 0.01595 0.01667 0.01854 0.01912 0.03147 0.03593 0.03764 0.03953 0.04468 0.05057 0.05176 0.05554 0.05880 0.06222 0.06564 0.07050 0.07446 0.07729 0.08051 0.08303 0.08760 0.09237 0.09641 0.09842 0.09990 0.10527 0.10853 0.11165 0.11788 0.12008 0.12253 0.12412 0.12646 0.12967 0.13288 0.13860 0.14007 0.14352 0.14603 0.14780 0.15086 0.15506 0.15627 0.16074 0.16499 0.16638 0.16749 0.16994 0.17146 0.17726 0.18090 0.18317 0.18766 0.18897 0.19043 0.19158 0.19401 0.19736 0.20107 0.20217 0.20403 0.20691 0.20961 0.21188 0.21573 0.22075 0.22099 0.22544 0.22609 0.22718 0.23044 0.23424 0.23665 0.23855 0.24426 0.24592 0.24891 0.25521 0.25726 0.25989 0.26542 0.26657 0.27026 0.27450 0.27750 0.27860 0.28474 0.28780 0.29248 0.29578 0.30102 0.30265 0.30497 0.30550 0.30988 0.31182 0.31833 0.31935 0.32541 0.32795 0.33097 0.33629 0.33845 0.33961 0.34187 0.34576 0.35018 0.35314 0.35907 0.36328 0.36492 0.36589 0.36922 0.38025 0.38723 0.38857 0.39332 0.39759 0.40436 0.40850 0.41145 0.41330 0.41939 0.42604 0.42766 0.43150 0.43464 0.44541 0.44607 0.44870 0.45321 0.45765 0.45981 0.46351 0.46627 0.46715 0.47306 0.47597 0.47875 0.48354 0.48524 0.49314 0.49749 0.50526 0.50856 0.51112 0.51803 0.51809 0.52182 0.52517 0.52766 0.53522 0.53997 0.54553 0.54670 0.54800 0.55318 0.55797 0.56305 0.56490 0.56866 0.57409 0.57679 0.58078 0.58490 0.58539 0.59024 0.59496 0.59733 0.60052 0.60405 0.60986 0.61210 0.61477 0.61926 0.62347 0.62543 0.63012 0.63749 0.64090 0.64345 0.64750 0.65268 0.65685 0.66380 0.66778 0.67650 0.67751 0.68411 0.68605 0.69297 0.69693 0.70735 0.70834 0.71298 0.71337 0.72134 0.73088 0.73134 0.73610 0.73906 0.74173 0.74803 0.75687 0.76032 0.76303 0.77002 0.77453 0.78026 0.79069 0.80019 0.80356 0.80659 0.81000 0.81669 0.82356 0.82952 0.83628 0.84383 0.85198 0.85656 0.86144 0.86989 0.87723 0.88567 0.88939 0.89963 0.90249 0.90622 0.91522 0.91849 0.92956 0.93556 0.94004 0.95276 0.95959 0.96296 0.96722 0.97272 0.97831 0.98964 0.99128 0.99778 1.00635 1.00798 1.01254 1.02046 1.02206 1.03113 1.03489 1.03678 1.04139 1.05028 1.05385 1.05544 1.06468 1.07107 1.07208 1.07386 1.08010 1.08796 1.09799 1.10080 1.10359 1.11358 1.11640 1.12348 1.12695 1.13195 1.13569 1.14342 1.14593 1.15039 1.15084 1.15490 1.16105 1.16464 1.17506 1.17722 1.18252 1.19099 1.19319 1.19963 1.20404 1.20771 1.21215 1.21455 1.21759 1.22087 1.22738 1.23651 1.23904 1.24566 1.24694 1.25296 1.25587 1.26051 1.26467 1.27010 1.27590 1.27709 1.28078 1.28594 1.29136 1.29437 1.29914 1.30138 1.30480 1.30932 1.31780 1.31910 1.32076 1.32329 1.33239 1.33479 1.34186 1.34280 1.34798 1.35183 1.36533 1.36876 1.37494 1.37637 1.37900 1.38481 1.39128 1.39409 1.39550 1.40334 1.40655 1.41915 1.42218 1.42261 1.42798 1.43745 1.44434 1.44968 1.45307 1.45980 1.46425 1.47153 1.47666 1.48873 1.49449 1.50180 1.50816 1.51358 1.51973 1.52572 1.53204 1.53927 1.54543 1.55018 1.56260 1.56963 1.57350 1.58513 1.59148 1.59858 1.60809 1.61377 1.61784 1.62716 1.63825 1.64836 1.65437 1.66238 1.66885 1.67337 1.67761 1.68198 1.68719 1.70547 1.70889 1.72312 1.73052 1.73610 1.74592 1.75847 1.76728 1.79012 1.79397 1.79919 1.82482 1.83275 1.85367 1.85953 1.86296 1.87681 1.88170 1.88299 1.89383 1.89698 1.91259 1.92529 1.93057 1.93672 1.94099 1.94995 1.96470 1.96877 1.97969 1.98011 2.00003 2.00392 2.00478 2.01420 2.02399 2.03343 2.03599 2.04741 2.05944 2.06739 2.07196 2.09291 2.10488 2.10839 2.12033 2.12234 2.13433 2.14235 2.15941 2.16555 2.18703 2.19879 2.21186 2.22613 2.23380 2.26604 2.28312 2.29713 2.29745 2.31244 2.32285 2.32643 2.34237 2.34638 2.35210 2.36954 2.38052 2.39499 2.40147 2.41257 2.42218 2.44308 2.44781 2.46360 2.46779 2.47551 2.49120 2.50977 2.51972 2.52331 2.54289 2.55282 2.57704 2.58874 2.59811 2.63261 2.63921 2.65721 2.66020 2.67627 2.68908 2.70083 2.70389 2.71099 2.72449 2.75473 2.76082 2.76905 2.77697 2.78059 2.78611 2.79221 2.79305 2.79781 2.80891 2.82377 2.83003 2.84293 2.85284 2.86855 2.87402 2.87534 2.87669 2.88625 2.88932 2.89828 2.90730 2.91518 2.92047 2.92897 2.94197 2.95146 2.95660 2.96491 2.97035 2.98712 3.00671 3.02881 3.03569 3.03832 3.05093 3.05802 3.06523 3.07374 3.09031 3.10189 3.10998 3.12130 3.13392 3.14251 3.15266 3.16720 3.17866 3.18867 3.19476 3.20842 3.22264 3.23207 3.23718 3.24096 3.24207 3.25273 3.26027 3.26985 3.27475 3.27874 3.28582 3.29499 3.30573 3.31934 3.32612 3.33415 3.34247 3.34990 3.36774 3.37138 3.37491 3.38391 3.38794 3.38911 3.40024 3.40710 3.41837 3.42965 3.43295 3.43736 3.44270 3.45043 3.46558 3.48883 3.51006 3.53373 3.54080 3.54585 3.55192 3.55815 3.56366 3.57540 3.58485 3.59243 3.60932 3.61485 3.62367 3.63750 3.64018 3.64832 3.65134 3.65628 3.66232 3.66948 3.67215 3.67624 3.69566 3.70608 3.72003 3.72287 3.75634 3.76389 3.77604 3.78464 3.79445 3.80377 3.81316 3.81839 3.82994 3.84094 3.85205 3.86078 3.86796 3.91608 3.93696 3.94177 3.94476 3.96388 3.99049 4.00799 4.04898 4.06489 4.08067 4.09054 4.11864 4.13385 4.14475 4.15592 4.16896 4.16921 4.20162 4.20230 4.21173 4.22774 4.23336 4.24212 4.24950 4.26381 4.27505 4.28384 4.29128 4.30067 4.30354 4.30775 4.31613 4.31792 4.32436 4.33697 4.34592 4.35030 4.37000 4.37565 4.38041 4.39580 4.40308 4.41149 4.41991 4.44033 4.44880 4.45593 4.46453 4.46742 4.48085 4.50451 4.51537 4.51772 4.53147 4.54026 4.54580 4.55393 4.56367 4.57525 4.58872 4.59625 4.60813 4.61697 4.61908 4.65603 4.68446 4.69437 4.69578 4.72906 4.74022 4.74960 4.76237 4.78476 4.79972 4.81446 4.82402 4.83992 4.84702 4.85838 4.86741 4.87321 4.90765 4.95462 4.97962 5.00861 5.02526 5.03576 5.04425 5.04634 5.08726 5.09695 5.13900 5.14708 5.15526 5.16896 5.19771 5.20366 5.21072 5.25408 5.30713 5.31772 5.34811 5.36302 5.39610 5.40563 5.40684 5.44456 5.47216 5.48041 5.48552 5.51062 5.53640 5.55386 5.56483 5.58181 5.62844 5.63581 5.65363 5.68301 5.70850 5.72486 5.72725 5.75222 5.80948 5.81946 5.83778 5.86590 5.88579 5.89401 5.91676 5.93484 5.93958 5.95750 5.96363 5.97971 5.99962 6.15293 6.20195 6.26541 6.28422 6.34922 6.36210 6.36491 6.46303 6.61179 6.63429 6.74480 6.91662 7.07296 7.07443 7.08217 7.11241 7.11933 7.13314 7.13998 7.16057 7.17622 7.18858 7.19502 7.19961 7.20686 7.23913 7.27527 7.28441 7.29404 7.32067 7.32344 7.33920 7.34648 7.35888 7.37785 7.38851 7.40619 7.42609 7.43549 7.44250 7.45527 7.46785 7.47344 7.48853 7.54394 7.55744 7.60290 7.61971 7.62658 7.63699 7.65221 7.69482 7.77928 7.83212 7.84374 7.85368 7.87312 7.88387 7.91272 7.92046 7.92401 7.93385 7.93704 7.95781 7.96070 8.00496 8.03365 8.04513 8.11945 8.15531 8.20249 8.22777 8.24555 8.25082 8.25309 8.28459 8.31575 8.37194 8.40940 8.42231 8.46945 8.48166 8.52672 8.63995 9.35839 9.36443 10.30636 10.38491 10.73419 11.21039 11.25524 14.29775 14.29919 14.35157 14.35976 14.36290 14.37241 14.42639 14.43983 14.44548 14.45807 14.51748 14.55065 14.59337 14.60280 14.63277 14.67260 14.67686 14.82170 14.88689 14.91635 14.97568 15.04526 15.42968 17.53170 17.56292 17.85440 23.88981 24.00349 24.22788 24.47313 24.91360 24.92790 24.94069 24.98176 25.33722 25.35716 25.37587 25.41966 25.77108 25.79111 36.15016 50.17824 50.23681 50.34967 50.52091 164.22599 189.39938 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 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 S P O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.737561 0.717574 -0.616358 -0.449359 -0.391427 -0.394871 -0.104940 0.184920 0.578422 0.295281 -0.194647 0.050348 -0.359638 -0.219852 -0.096009 0.350353 -0.289637 0.363766 -0.194390 -0.298681 -0.430899 0.152783 0.164216 0.152670 0.187126 0.138801 0.139081 0.162687 0.162474 0.137677 0.172032 0.174164 0.186748 0.154313 0.152833 -0.00000 5.5184 1.1281 -2.4458 6.1406 -165.5821 -120.4020 -137.6456 -0.8735 -5.9960 2.1678 -24.3722 20.8079 3.5643 -0.8735 -5.9960 2.1678 236.8649 18.6844 -13.8995 22.3243 -39.5592 -31.8730 -10.2318 13.1070 -7.4027 0.5173 -7619.8882 -2817.8877 -965.3039 -148.9663 -33.9949 -11.2295 2.2555 -52.7717 6.8007 -1534.3151 -1211.3991 -651.8863 29.5689 -62.3070 3.4144 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 ALCAMI 2024-09-17T00:00:00.000 0 Single Point EPN CONF18 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1637.5068198 RMSD=5.382e-09 Dipole=2.2026143,0.1827366,0.9755733 Quadrupole=-14.8921996,11.4976224,3.3945771,-10.2025067,2.6751549,4.0299526 PG=C01 [X(C14H14N1O4P1S1)] 0 1.1095359733 2.0020689409 -1.8440898337 0 1.5655703402 1.0874279094 -0.1949973666 0 0.3230767241 1.0234307548 0.9154297358 0 2.6921366272 1.7370884381 0.7468916043 0 -5.4745841293 -0.7881222048 -0.6425184645 0 -4.7133672984 -2.6367704163 0.1995463862 0 -4.5927411767 -1.4594941574 -0.1199556504 0 2.1043373531 -0.6356723496 -0.3055603084 0 -0.8794586769 0.4092057203 0.6280203631 0 2.7306589097 -1.2393659402 0.7933394968 0 1.8151578554 -1.38403478 -1.4492098763 0 2.901717017 3.1740983239 0.8667810194 0 3.0647317166 -2.5886754321 0.7399697484 0 2.1492173906 -2.7363076551 -1.4927643138 0 -1.0604529258 -0.9247997529 0.9946079653 0 -1.8998008549 1.1383928786 0.0179073739 0 2.771298381 -3.3382334193 -0.4008973521 0 -3.2943749301 -0.8056995793 0.1423028431 0 -2.2802701866 -1.5410819573 0.7508237135 0 -3.1214955463 0.5257534102 -0.2277582629 0 1.8356705457 3.8354065718 1.7205324813 0 2.9565761966 -0.653154805 1.6755662781 0 1.3347561406 -0.9077596084 -2.2955784305 0 3.8894950457 3.2539058472 1.3203726325 0 2.9379589137 3.6033460232 -0.1376952175 0 3.5549487038 -3.0556586863 1.5865273037 0 1.9236323646 -3.3169587767 -2.3795690158 0 -0.2441541952 -1.4612113907 1.46021826 0 -1.7193574753 2.166254212 -0.265265703 0 3.0305599818 -4.3902775862 -0.4377172562 0 -2.4549561296 -2.5727898352 1.0220913386 0 -3.9339088761 1.0602399042 -0.6999059861 0 0.8556405207 3.7713520835 1.2446522864 0 1.7766617314 3.3624065754 2.7028027717 0 2.0845008193 4.8920278446 1.8550141167