Gaussian 16 GINC-HAMILTON35 ALCAMI Optimization Isofenphos CONF137 gas EM64L-G16RevC.01 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 92 92 644 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(C15H24NO4PS)] C1[X(C15H24NO4PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 321.20356099999975 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;7;3;4;5;6;2;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6328,2.1471,.767;1.7459,.6686,-.0877;.2073,.9244,-.5923;2.3646,.2448,-1.5047;-3.0079,-1.3961,-.9101;-.8264,-1.7236,-.574;1.593,-.6848,.8182;2.565,-1.1381,1.805;1.8336,-1.8769,2.9161;3.6598,-1.9914,1.1762;-.8364,1.1571,.2504;-1.8853,.2368,.3004;3.0415,1.1722,-2.3558;-3.1472,-2.6558,-1.5947;-.9093,2.3449,.9653;-3.0085,.5381,1.0695;-1.8189,-1.0532,-.435;-2.0205,2.6097,1.7469;-3.0724,1.7074,1.804;-4.3272,-2.498,-2.5307;-3.3433,-3.7726,-.5865;2.1152,2.1891,-2.9855;3.02,-.24,2.2283;.9521,-1.3826,.4538;1.077,-1.2401,3.3722;2.5305,-2.1905,3.6931;1.3393,-2.7739,2.5362;4.3864,-2.309,1.9253;3.2419,-2.8877,.714;4.1942,-1.4357,.4054;3.8296,1.6752,-1.7903;3.5147,.5558,-3.1199;-2.241,-2.843,-2.1754;-.0954,3.0532,.9001;-3.8334,-.1599,1.1036;-2.0661,3.5339,2.3074;-3.9433,1.9194,2.4087;-4.1677,-1.6829,-3.2359;-4.4668,-3.4137,-3.105;-5.2494,-2.3022,-1.9824;-3.4752,-4.7218,-1.1065;-4.2315,-3.5996,.0228;-2.4822,-3.8765,.0721;2.673,2.7893,-3.7054;1.7041,2.8687,-2.2399;1.291,1.7086,-3.5109; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6489022/Gau-977484.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6489022/" 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 Isofenphos CONF137 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 36 37 38 39 40 41 42 43 44 45 46 32 31 16 16 16 16 14 12 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 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 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 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 0 1 1 1 1 1 1 1 1 1 1 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 -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 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 2 3 4 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 18 18 19 20 20 20 21 21 21 22 22 22 2 3 4 7 11 13 14 17 17 8 24 9 10 23 25 26 27 28 29 30 12 15 16 17 22 31 32 20 21 33 18 34 19 35 19 36 37 38 39 40 41 42 43 44 45 46 1.9243 1.6393 1.6032 1.6358 1.3615 1.4291 1.4405 1.3255 1.2058 1.4574 1.0151 1.5215 1.5239 1.0922 1.089 1.0899 1.0924 1.0909 1.0917 1.0902 1.3963 1.3883 1.3942 1.4863 1.5129 1.0927 1.0898 1.5144 1.5173 1.0925 1.3841 1.081 1.3824 1.0811 1.387 1.0819 1.0812 1.0896 1.0899 1.0906 1.0903 1.0909 1.089 1.0907 1.0893 1.0892 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 1 1 1 3 3 4 2 2 14 2 2 8 7 7 7 9 9 10 8 8 8 25 25 26 8 8 8 28 28 29 3 3 12 11 11 16 4 4 4 22 22 31 5 5 5 20 20 21 11 11 18 12 12 19 5 5 6 15 15 19 16 16 18 14 14 14 38 38 39 14 14 14 41 41 42 13 13 13 44 44 45 2 2 2 2 2 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 3 4 7 4 7 7 11 13 17 8 24 24 9 10 23 10 23 23 25 26 27 26 27 27 28 29 30 29 30 30 12 15 15 16 17 17 22 31 32 31 32 32 20 21 33 21 33 33 18 34 34 19 35 35 6 12 12 19 36 36 18 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 116.7079 114.6963 115.6447 97.551 102.2278 107.8679 123.7569 122.5217 118.9022 124.7501 115.4032 116.761 108.9585 111.9576 106.525 112.013 108.4559 108.7255 110.8484 110.667 111.2424 108.2935 108.1453 107.5162 110.9874 111.0663 111.0064 107.86 107.9086 107.8684 119.0389 120.347 120.399 118.8479 121.3793 119.7698 113.2117 109.3953 104.8486 110.3391 110.7457 108.0554 106.141 109.899 108.8013 112.7489 109.6137 109.5258 119.7806 119.3448 120.8742 120.8757 119.5102 119.607 123.5877 111.2064 125.1972 120.5053 119.3293 120.1628 119.5585 120.0159 120.4216 111.3431 109.7518 111.5176 107.8346 108.3565 107.9024 109.8473 111.0746 111.7077 107.8117 107.5183 108.7373 109.3593 111.4374 111.5617 107.5516 108.1445 108.6499 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|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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 1 4 7 1 3 7 1 1 3 3 4 4 2 2 2 2 2 17 17 17 14 14 2 2 2 24 24 24 7 7 7 10 10 10 23 23 23 7 7 7 9 9 9 23 23 23 3 3 15 15 3 3 12 12 11 11 17 17 11 11 16 16 4 4 4 31 31 31 32 32 32 5 5 5 21 21 21 33 33 33 5 5 5 20 20 20 33 33 33 11 11 34 34 12 12 35 35 15 15 36 36 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 3 3 3 4 4 4 7 7 7 7 7 7 11 11 13 13 13 14 14 14 17 17 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 18 18 18 18 19 19 19 19 19 19 19 19 11 11 11 13 13 13 8 24 8 24 8 24 12 15 22 31 32 20 21 33 6 12 9 10 23 9 10 23 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 16 17 16 17 18 34 18 34 19 35 19 35 5 6 5 6 44 45 46 44 45 46 44 45 46 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 19 36 19 36 18 37 18 37 16 37 16 37 -65.9529 171.466 61.2586 -27.9209 96.1333 -158.3682 -33.7572 166.8327 -161.6485 38.9413 96.1625 -63.2476 -116.2526 69.0545 -70.5545 52.9443 168.6198 -154.5179 83.2816 -36.6341 2.0846 -176.886 148.9679 -86.5737 32.1555 -51.8733 72.585 -168.6857 -57.3194 -177.4936 63.0503 178.2549 58.0807 -61.3754 58.2561 -61.9181 178.6258 179.1214 -60.8935 59.1149 -58.1381 61.847 -178.1447 61.7031 -178.3118 -58.3035 -174.1112 6.5175 0.5788 -178.7925 175.5198 -4.2718 0.8995 -178.892 -1.9121 179.0606 177.4696 -1.5577 -143.9103 37.1391 36.724 -142.2265 -173.6021 67.624 -54.0145 63.4194 -55.3545 -176.993 -56.176 -174.9498 63.4117 58.9168 178.2366 -62.2484 179.2862 -61.3939 58.121 -58.4259 60.8939 -179.5911 178.4995 59.3155 -62.2818 60.3109 -58.8731 179.5296 -62.0264 178.7897 57.1923 -1.0826 179.4973 178.7057 -0.7144 1.7463 -178.9836 -179.2273 0.0427 -0.2305 -179.4975 179.1847 -0.0823 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|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 666 A 644 A 1012 666 2322.0900353453 46 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= 644 RedAO= T EigKep= 2.30D-06 NBF= 644 NBsUse= 642 1.00D-06 EigRej= 7.60D-07 NBFU= 642 Berny optimization. local minimum Step number 32 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00263 0.00338 0.00427 0.00451 0.00478 0.00537 0.00566 0.00829 0.00921 0.01126 0.01422 0.01906 0.02231 0.02242 0.02257 0.02275 0.02287 0.02294 0.02319 0.02447 0.02680 0.02924 0.04038 0.04108 0.04698 0.05172 0.05276 0.05475 0.05615 0.05660 0.05671 0.05690 0.05695 0.05724 0.05746 0.05820 0.05821 0.05923 0.06205 0.06982 0.07842 0.08977 0.10285 0.11756 0.12891 0.14060 0.14474 0.15068 0.15622 0.15847 0.15925 0.15986 0.15995 0.15998 0.15999 0.15999 0.16001 0.16003 0.16003 0.16007 0.16011 0.16013 0.16032 0.16058 0.16143 0.16216 0.16673 0.16875 0.17483 0.17991 0.19318 0.20709 0.21309 0.21884 0.22005 0.22177 0.22481 0.23205 0.24283 0.24958 0.25099 0.26392 0.27862 0.29924 0.30182 0.30340 0.30839 0.31528 0.32267 0.34263 0.34493 0.34556 0.34575 0.34629 0.34653 0.34715 0.34729 0.34756 0.34772 0.34785 0.34801 0.34828 0.34832 0.34859 0.34881 0.34925 0.34958 0.35039 0.35407 0.35778 0.35818 0.35867 0.36008 0.36543 0.37452 0.41314 0.41733 0.42353 0.43248 0.44005 0.45116 0.45398 0.47082 0.47934 0.48369 0.49530 0.50556 0.53718 0.58017 0.87180 1.03442 -3.98289071e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 3.68049 3.13113 3.04996 3.09799 2.60526 2.74328 2.76765 2.53850 2.29662 2.78054 1.92793 2.89082 2.89675 2.06585 2.06343 2.06581 2.07000 2.06738 2.06881 2.06374 2.65395 2.63312 2.64955 2.81792 2.87118 2.06657 2.06147 2.86986 2.87738 2.06365 2.62835 2.04387 2.62481 2.04505 2.63587 2.04851 2.04738 2.06298 2.06527 2.06566 2.06579 2.06632 2.06118 2.06772 2.06175 2.06400 2.03273 2.01072 2.03794 1.70858 1.76765 1.86315 2.17146 2.15757 2.05740 2.19338 1.97729 2.04276 1.89580 1.94720 1.85758 1.95937 1.89767 1.90289 1.93042 1.92987 1.93013 1.89845 1.89071 1.88301 1.93272 1.92807 1.93215 1.88900 1.89466 1.88588 2.08353 2.09191 2.10370 2.07069 2.12634 2.08598 1.94716 1.89940 1.82133 1.95177 1.94348 1.89541 1.84181 1.90726 1.87277 1.98417 1.93327 1.91970 2.09190 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2.53847 2.29663 2.78052 1.92793 2.89081 2.89675 2.06586 2.06343 2.06581 2.06999 2.06737 2.06881 2.06374 2.65393 2.63312 2.64955 2.81792 2.87116 2.06657 2.06147 2.86987 2.87738 2.06365 2.62834 2.04387 2.62480 2.04505 2.63587 2.04851 2.04738 2.06298 2.06527 2.06566 2.06579 2.06632 2.06118 2.06772 2.06175 2.06400 2.03272 2.01071 2.03798 1.70860 1.76763 1.86314 2.17149 2.15758 2.05741 2.19340 1.97730 2.04281 1.89580 1.94721 1.85757 1.95938 1.89766 1.90289 1.93040 1.92988 1.93013 1.89845 1.89071 1.88301 1.93272 1.92806 1.93214 1.88900 1.89467 1.88588 2.08354 2.09190 2.10370 2.07069 2.12633 2.08599 1.94714 1.89940 1.82133 1.95175 1.94350 1.89542 1.84181 1.90728 1.87277 1.98416 1.93326 1.91970 2.09191 2.07022 2.12104 2.11089 2.07052 2.10174 2.14614 1.94398 2.19278 2.10095 2.08405 2.09812 2.08766 2.09414 2.10136 1.93270 1.91696 1.93089 1.89507 1.89423 1.89308 1.91740 1.92586 1.93231 1.89195 1.89042 1.90506 1.91113 1.93790 1.92941 1.89691 1.89665 1.89104 -1.15797 2.97288 1.07177 -0.76447 1.40380 -3.05806 -0.68646 2.86196 -2.91278 0.63563 1.59182 -1.14295 -1.97988 1.25776 -1.49107 0.67065 2.69160 -2.73988 1.40342 -0.67752 0.04201 -3.07516 2.59107 -1.52320 0.55059 -0.97086 1.19806 -3.01133 -1.01274 -3.11681 1.08179 3.10877 1.00471 -1.07988 1.00189 -1.10218 3.09642 3.11766 -1.07296 1.01531 -1.03279 1.05977 -3.13513 1.07107 -3.11955 -1.03127 -3.03902 0.12235 0.00587 -3.11595 3.06559 -0.08136 0.02117 -3.12578 -0.02991 3.12099 3.09238 -0.03991 -2.55780 0.60900 0.60374 -2.51265 -3.06870 1.11976 -0.97962 1.08262 -1.01210 -3.11148 -1.04149 -3.13621 1.04759 1.02201 3.11494 -1.07894 3.11188 -1.07839 1.01092 -0.99937 1.09355 -3.10032 3.12614 1.04111 -1.06986 1.07383 -1.01121 -3.12218 -1.10541 3.09275 0.98178 -0.02476 3.12925 3.12236 -0.00682 0.02663 -3.12372 -3.12444 0.00840 0.00104 -3.13176 3.13011 -0.00268 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.000872 0.000181 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.850135e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 2 3 4 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 18 18 19 20 20 20 21 21 21 22 22 22 2 3 4 7 11 13 14 17 17 8 24 9 10 23 25 26 27 28 29 30 12 15 16 17 22 31 32 20 21 33 18 34 19 35 19 36 37 38 39 40 41 42 43 44 45 46 1.9476 1.6569 1.614 1.6394 1.3786 1.4517 1.4646 1.3433 1.2153 1.4714 1.0202 1.5298 1.5329 1.0932 1.0919 1.0932 1.0954 1.094 1.0948 1.0921 1.4044 1.3934 1.4021 1.4912 1.5194 1.0936 1.0909 1.5187 1.5226 1.092 1.3909 1.0816 1.389 1.0822 1.3948 1.084 1.0834 1.0917 1.0929 1.0931 1.0932 1.0934 1.0907 1.0942 1.091 1.0922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 1 1 1 3 3 4 2 2 14 2 2 8 7 7 7 9 9 10 8 8 8 25 25 26 8 8 8 28 28 29 3 3 12 11 11 16 4 4 4 22 22 31 5 5 5 20 20 21 11 11 18 12 12 19 5 5 6 15 15 19 16 16 18 14 14 14 38 38 39 14 14 14 41 41 42 13 13 13 44 44 45 2 2 2 2 2 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 3 4 7 4 7 7 11 13 17 8 24 24 9 10 23 10 23 23 25 26 27 26 27 27 28 29 30 29 30 30 12 15 15 16 17 17 22 31 32 31 32 32 20 21 33 21 33 33 18 34 34 19 35 35 6 12 12 19 36 36 18 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 116.4671 115.2056 116.7656 97.8947 101.2787 106.7507 124.4158 123.6196 117.8801 125.6717 113.2906 117.0415 108.6212 111.5665 106.4314 112.2636 108.7285 109.0273 110.6046 110.5735 110.5885 108.773 108.3296 107.8884 110.7366 110.4701 110.704 108.2316 108.5563 108.053 119.3775 119.8574 120.5333 118.6419 121.8306 119.5178 111.5638 108.8278 104.3543 111.8283 111.3532 108.5992 105.528 109.2777 107.302 113.6845 110.7681 109.991 119.8572 118.6156 121.5265 120.9447 118.6324 120.4207 122.9653 111.3817 125.6366 120.3758 119.407 120.2134 119.614 119.9854 120.3987 110.7358 109.834 110.6323 108.5793 108.5313 108.4656 109.8596 110.3438 110.7126 108.4012 108.3129 109.152 109.5 111.0333 110.5455 108.6853 108.6697 108.3495 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 1 4 7 1 3 7 1 1 3 3 4 4 2 2 2 2 2 17 17 17 14 14 2 2 2 24 24 24 7 7 7 10 10 10 23 23 23 7 7 7 9 9 9 23 23 23 3 3 15 15 3 3 12 12 11 11 17 17 11 11 16 16 4 4 4 31 31 31 32 32 32 5 5 5 21 21 21 33 33 33 5 5 5 20 20 20 33 33 33 11 11 34 34 12 12 35 35 15 15 36 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 3 3 3 4 4 4 7 7 7 7 7 7 11 11 13 13 13 14 14 14 17 17 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 18 18 18 18 19 19 19 19 19 19 19 11 11 11 13 13 13 8 24 8 24 8 24 12 15 22 31 32 20 21 33 6 12 9 10 23 9 10 23 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 16 17 16 17 18 34 18 34 19 35 19 35 5 6 5 6 44 45 46 44 45 46 44 45 46 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 19 36 19 36 18 37 18 37 16 37 16 -66.3553 170.3245 61.3983 -43.8035 80.4301 -175.2144 -39.3318 163.9904 -166.8915 36.4307 91.2036 -65.4742 -113.439 72.0622 -85.4192 38.4405 154.2316 -156.9832 80.4105 -38.8181 2.4115 -176.1897 148.4601 -87.2713 31.5483 -55.6363 68.6323 -172.5481 -58.0252 -178.5794 61.9833 178.121 57.5668 -61.8706 57.4055 -63.1487 177.414 178.6276 -61.4779 58.1725 -59.1764 60.7181 -179.6316 61.3665 -178.739 -59.0887 -174.1232 7.0155 0.3375 -178.5238 175.646 -4.6599 1.2118 -179.0941 -1.714 178.8194 177.1743 -2.2923 -146.5535 34.8906 34.5949 -143.961 -175.8158 64.1647 -56.1212 62.0362 -57.9833 -178.2691 -59.6655 -179.685 60.0291 58.5572 178.4726 -61.8186 178.2962 -61.7885 57.9203 -57.2595 62.6559 -177.6353 179.1167 59.6524 -61.2969 61.5283 -57.9361 -178.8854 -63.3338 177.2019 56.2526 -1.4186 179.2926 178.8965 -0.3923 1.5249 -178.9764 -179.018 0.4807 0.0606 -179.436 179.3436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0524287894 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.20356099999975 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0.2903882 0.1664428 0.1533571 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= 658 657 658 658 658 MxSgAt= 46 MxSgA2= 46. 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= 644 RedAO= T EigKep= 2.61D-06 NBF= 644 NBsUse= 642 1.00D-06 EigRej= 9.30D-07 NBFU= 642 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= 660 660 660 660 660 MxSgAt= 46 MxSgA2= 46. 1 1.50295845e+00 -3.32710966e-01 1.67502339e-02 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 16 15 8 8 8 8 7 6 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 1 1 1 1 1 1 1 1 1 1 0.006800252 0.010918393 0.007031291 -0.001544270 -0.004753628 0.000222544 0.005094161 -0.001303226 -0.008830625 -0.000879852 -0.007697683 0.000546904 -0.012976380 0.003875567 -0.001591740 0.013303319 -0.009357452 -0.001091191 -0.004782926 -0.000331248 -0.002025073 0.003938629 -0.000534246 0.004722119 -0.001788699 -0.001213129 0.003307545 0.003961315 -0.001623270 -0.002027622 -0.005528425 0.002072080 0.004481201 -0.001228873 -0.002093536 -0.001123578 0.007436693 0.005355687 -0.008627516 -0.001087276 -0.008632239 -0.006095852 0.002865931 0.004638847 -0.000288452 -0.004701435 -0.002863371 0.001788710 0.002459671 0.008963295 0.005397544 0.000181258 0.004554229 0.003269134 -0.004137047 0.001160550 0.002655086 -0.002723915 0.000186976 -0.003185582 0.000545686 -0.003610127 0.002934692 -0.002275442 0.003056298 -0.001890575 0.000241848 0.000287324 0.000347726 -0.002675118 -0.000117218 -0.002345219 -0.001599807 0.001498173 0.000531432 0.001755776 -0.000643543 0.001359452 -0.000898159 -0.001545995 -0.001482257 0.001204089 -0.000455316 0.001917583 -0.001550553 -0.001447031 -0.000859080 0.000302339 0.001080127 -0.001342509 0.000477460 -0.000286687 0.001233516 -0.000119971 -0.001826113 -0.000326209 0.001506555 0.001775696 0.001299544 0.000453359 -0.000516766 -0.000694329 -0.000096721 -0.001580765 -0.001320398 -0.000057348 0.001448517 0.000832598 -0.001318352 0.000287064 0.000968213 0.000941381 0.001824607 -0.000254267 -0.000044372 -0.002125232 -0.000937303 -0.000793960 0.000758177 0.001964910 -0.000264577 -0.001542168 -0.001482131 -0.001553527 0.001509057 0.000634063 0.001792633 0.001441230 0.000612893 0.001696371 0.001106765 -0.001588567 -0.000895843 0.000191697 0.001693885 -0.001435877 -0.001890369 -0.000342510 0.013303319 0.003509192 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1681.71472105391 -1681.71472261717 -0.000001563262 -1681.71472261008 0.000000007090 -1681.71472263654 -0.000000026460 -1681.71472263736 -0.000000000822 -1681.71472263790 -0.000000000534 -1681.71472263789 0.000000000012 -1681.71472263773 0.000000000156 -1681.71472263781 -0.000000000080 -1681.71472264 9 1.676664918900e+03 -8.579704890817e+03 2.909990910330e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414677628 LenY= 1414233406 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) PT212729.200S 2024-09-17T17:26:07.000 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 36 37 38 39 40 41 42 43 44 45 46 S P O O O O N C 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 H H H H H H H H H H -0.272501 -0.165592 0.028929 0.005090 0.142361 -0.226860 -0.185859 -0.001420 -0.477413 -0.558187 0.328497 0.752507 -0.219489 -0.208042 0.055106 -0.114508 -0.796629 -0.386750 -0.311361 -0.491954 -0.260993 -0.461977 0.160462 0.339527 0.149525 0.140976 0.137895 0.137534 0.140436 0.151925 0.188158 0.154519 0.177971 0.170227 0.137370 0.132335 0.126810 0.151684 0.145476 0.150937 0.144479 0.147459 0.163731 0.138865 0.185710 0.153035 -0.00000 -88.79464 -77.18388 -19.17796 -19.16152 -19.14546 -19.12625 -14.31185 -10.32134 -10.25908 -10.24680 -10.22757 -10.21051 -10.20568 -10.19625 -10.19423 -10.18829 -10.18598 -10.17676 -10.17570 -10.16170 -10.16004 -10.15613 -7.88268 -6.66495 -5.84710 -5.83944 -5.83904 -4.82788 -4.82656 -4.82480 -1.12224 -1.08593 -1.04098 -1.03450 -0.91576 -0.87659 -0.81711 -0.78745 -0.77705 -0.75941 -0.75696 -0.71702 -0.71061 -0.68871 -0.67610 -0.65186 -0.63504 -0.62134 -0.60050 -0.57625 -0.57167 -0.54949 -0.53607 -0.51897 -0.50155 -0.49947 -0.48491 -0.48087 -0.47406 -0.46735 -0.45991 -0.45340 -0.44690 -0.43973 -0.42930 -0.42615 -0.41940 -0.41433 -0.41216 -0.40588 -0.39814 -0.38965 -0.38864 -0.38522 -0.38210 -0.38013 -0.37361 -0.37058 -0.36413 -0.35347 -0.35220 -0.34041 -0.33626 -0.32532 -0.31975 -0.31425 -0.29605 -0.27475 -0.26913 -0.25960 -0.23744 -0.23092 -0.05952 -0.02620 -0.00596 0.00635 0.00705 0.01141 0.01879 0.02173 0.02401 0.02617 0.02796 0.03547 0.03674 0.03871 0.04262 0.04461 0.04686 0.05241 0.05543 0.05672 0.05972 0.06219 0.06659 0.06774 0.07048 0.07227 0.07834 0.08117 0.08222 0.08308 0.09050 0.09216 0.09294 0.09927 0.10098 0.10435 0.10842 0.11088 0.11296 0.11378 0.11967 0.12170 0.12546 0.12809 0.12891 0.13176 0.13320 0.13544 0.13930 0.13944 0.14440 0.14555 0.14978 0.15369 0.15577 0.16200 0.16420 0.16596 0.16917 0.17202 0.17603 0.18148 0.18375 0.18563 0.19004 0.19243 0.19540 0.19640 0.20162 0.20339 0.20487 0.20871 0.21049 0.21337 0.21581 0.21722 0.22286 0.22434 0.22657 0.23199 0.23478 0.23601 0.23850 0.24263 0.24506 0.24543 0.24924 0.25183 0.25223 0.25870 0.25960 0.26436 0.26529 0.26796 0.27070 0.27216 0.27372 0.27968 0.28158 0.28465 0.28782 0.29320 0.29407 0.30180 0.30640 0.30798 0.30940 0.31445 0.32022 0.32672 0.33234 0.33675 0.33727 0.34494 0.34840 0.35040 0.35256 0.35606 0.36277 0.36794 0.37350 0.38237 0.38582 0.38910 0.39033 0.39648 0.39765 0.40083 0.40519 0.40576 0.41914 0.42205 0.42661 0.43044 0.43888 0.44326 0.44681 0.45418 0.45882 0.46592 0.47143 0.47377 0.47968 0.48477 0.49578 0.50253 0.50710 0.51284 0.51618 0.52027 0.53026 0.53785 0.54077 0.54959 0.55459 0.55739 0.56360 0.56664 0.57135 0.57344 0.58127 0.58464 0.58960 0.59389 0.60492 0.60977 0.61774 0.62556 0.62990 0.63533 0.64293 0.64572 0.65070 0.65824 0.66024 0.66542 0.66961 0.67337 0.67913 0.68298 0.69112 0.69458 0.69627 0.70469 0.70841 0.71033 0.71062 0.71543 0.72220 0.72413 0.72751 0.73400 0.73737 0.74045 0.74738 0.75288 0.75520 0.76303 0.76495 0.77491 0.78475 0.78733 0.79827 0.80155 0.80971 0.81054 0.81790 0.83235 0.83612 0.84200 0.84755 0.86176 0.86567 0.87887 0.88169 0.88702 0.89689 0.90143 0.90940 0.92388 0.93227 0.93975 0.94895 0.95435 0.96008 0.96492 0.96565 0.98414 0.99330 1.00594 1.00989 1.01836 1.02001 1.02557 1.04218 1.04788 1.05697 1.06221 1.07702 1.09479 1.11347 1.11499 1.12973 1.13528 1.14497 1.14832 1.16325 1.17482 1.17874 1.18935 1.19880 1.20972 1.21659 1.23725 1.24044 1.25579 1.26352 1.26919 1.27951 1.29496 1.30212 1.31306 1.32712 1.34029 1.34113 1.36906 1.38358 1.39400 1.40057 1.41280 1.42039 1.43868 1.44386 1.44677 1.44890 1.46282 1.46845 1.47323 1.48217 1.49122 1.49866 1.50385 1.51323 1.51586 1.52506 1.52803 1.53537 1.54324 1.54584 1.55212 1.55580 1.56029 1.56687 1.56988 1.58081 1.58173 1.58497 1.58667 1.59127 1.60216 1.61152 1.61657 1.62724 1.64001 1.64443 1.64923 1.65528 1.65799 1.66181 1.67235 1.67377 1.67984 1.68692 1.68950 1.69784 1.71696 1.73008 1.73611 1.74353 1.75133 1.76146 1.76410 1.76915 1.77809 1.78055 1.78749 1.79419 1.80805 1.81215 1.81758 1.83173 1.84020 1.84686 1.85128 1.85692 1.87489 1.89208 1.90248 1.91050 1.91157 1.92696 1.93490 1.93741 1.94311 1.95424 1.95928 1.96436 1.97537 1.98134 2.00080 2.00982 2.01166 2.01755 2.02781 2.03988 2.04754 2.05882 2.06641 2.07190 2.09108 2.09544 2.11378 2.12328 2.12900 2.13735 2.15318 2.16386 2.17979 2.19341 2.22833 2.25305 2.25620 2.26934 2.27950 2.28913 2.29158 2.31741 2.33221 2.33607 2.35054 2.35527 2.37661 2.38877 2.39211 2.41948 2.43696 2.46101 2.46244 2.47020 2.48070 2.48604 2.49161 2.49959 2.50866 2.51104 2.51756 2.52014 2.53148 2.55049 2.55257 2.55450 2.57118 2.57740 2.58503 2.59177 2.59563 2.59982 2.60594 2.61600 2.62536 2.63173 2.65273 2.66343 2.66493 2.68541 2.68785 2.69128 2.70248 2.70378 2.71490 2.72318 2.73404 2.73805 2.74931 2.75197 2.75922 2.76964 2.77885 2.79731 2.80609 2.80811 2.81575 2.83138 2.83526 2.85289 2.86333 2.87286 2.87979 2.89253 2.89604 2.90005 2.90724 2.92316 2.92387 2.93700 2.94189 2.95371 2.97186 2.98708 3.02628 3.03337 3.05863 3.06962 3.09463 3.10248 3.11561 3.12400 3.13640 3.15720 3.16390 3.21151 3.21806 3.22695 3.23574 3.29525 3.31414 3.34279 3.35532 3.36809 3.38078 3.39936 3.41473 3.44776 3.54063 3.54914 3.58222 3.62894 3.63822 3.69313 3.77173 3.77929 3.78530 3.79711 3.80350 3.81741 3.82430 3.83329 3.83602 3.83876 3.84527 3.85000 3.98420 3.99384 4.02610 4.04192 4.04828 4.10345 4.11519 4.16515 4.19386 4.20640 4.23652 4.28702 4.31905 4.35089 4.43424 4.83654 4.86254 5.08457 5.10324 5.12266 5.13586 5.16333 5.22768 5.35603 5.36929 5.51369 5.63294 5.71772 5.92532 7.26785 8.01510 14.00425 14.07365 14.10928 17.41002 17.41360 17.53655 23.61634 23.80297 23.81665 23.85558 23.86370 23.94002 23.95302 23.95863 23.96642 23.97489 23.98237 23.99339 24.04299 24.08492 24.17891 35.57139 49.91135 49.93325 49.97140 50.01876 163.39983 189.21727 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 36 37 38 39 40 41 42 43 44 45 46 S P O O O O N C 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 H H H H H H H H H H -0.234867 -0.109007 -0.016753 0.001838 0.117288 -0.225580 -0.164445 -0.076149 -0.446318 -0.537814 0.271977 0.742681 -0.171220 -0.189731 -0.006343 -0.133728 -0.720004 -0.372189 -0.308339 -0.493356 -0.257933 -0.534446 0.157858 0.357887 0.150394 0.140205 0.138007 0.137440 0.140099 0.154853 0.192222 0.159751 0.178952 0.176828 0.141859 0.135369 0.129368 0.153295 0.147137 0.152258 0.145472 0.147724 0.165119 0.143531 0.167631 0.151178 -0.00000 1.74639739e+00 -3.34105959e-01 1.19864186e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4389 -0.8492 0.3047 4.5297 -143.7899 -141.2974 -140.9388 1.2261 -4.3250 -1.8118 -1.7812 0.7113 1.0699 1.2261 -4.3250 -1.8118 108.6592 11.6012 39.2483 14.2310 -45.4636 24.8420 -12.7314 -8.9362 -19.6238 -20.6868 -6236.7056 -2841.1146 -2245.7377 -45.1348 -36.4761 -25.0730 -93.7700 -54.6354 0.7400 -1497.4200 -1341.0337 -843.4433 -39.5319 -4.7341 26.8702 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1681.7147226 3.977E-9 3.877E-6 0.1987693,-0.3526596,0.1538903,-0.5053428,-3.7237614,-0.3204487 C01 [X(C15H24N1O4P1S1)] -1.4431878 -0.9476332 -0.4416992 -0.000003298 -0.000000329 -0.000003334 0.000012377 -0.000000792 0.000007665 -0.000020875 -0.000003245 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0.000000603 0.000000640 -0.000002827 0.000001302 0.000000020 -0.000001737 -0.000000668 0.000002448 0.000000657 -0.000000124 0.000000523 -0.000000241 -0.000000987 0.000000250 -0.000000077 -0.000000918 -0.000000069 -0.000001199 -0.000000903 -0.000000650 0.000000330 -0.000000794 -0.000000291 0.000000317 -0.000000770 0.000000808 0.000000657 0.000000419 0.000000633 0.000001599 -0.000000363 -0.000000322 0.000000008 0.000001315 -0.000000727 0.000001053 -0.000000210 -0.000000910 -0.000000198 0.000000190 -0.000000597 -0.000000640 0.000001200 0.000001068 -0.000001358 -0.000001173 -0.000001334 -0.000001370 0.000002562 0.000001042 321.20356099999975 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;7;3;4;5;6;2;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7196,2.197,1.0669;1.8374,.766,.0834;.3117,1.087,-.4776;2.5169,.3825,-1.3294;-2.9269,-1.3021,-.9249;-.7251,-1.588,-.5666;1.5936,-.6415,.888;2.5396,-1.2699,1.8235;1.7435,-2.0227,2.891;3.535,-2.1784,1.093;-.7874,1.2937,.3286;-1.8374,.3611,.3143;2.9812,1.3658,-2.2912;-3.0074,-2.5933,-1.6114;-.8997,2.475,1.0588;-3.0005,.6474,1.043;-1.7355,-.9266,-.4307;-2.0496,2.7238,1.8007;-3.1042,1.8109,1.7946;-4.2167,-2.4935,-2.5246;-3.1117,-3.7065,-.5777;1.8575,1.8287,-3.2031;3.0872,-.4548,2.3038;.9144,-1.2529,.4345;1.0678,-1.3444,3.4161;2.4167,-2.4824,3.6194;1.1459,-2.8197,2.4354;4.2463,-2.6192,1.7976;3.0083,-2.9921,.5839;4.0932,-1.6147,.3424;3.4363,2.2005,-1.7508;3.7605,.8483,-2.8523;-2.0909,-2.7093,-2.1937;-.0782,3.1782,1.0361;-3.8171,-.0623,1.0163;-2.1245,3.6399,2.3754;-4.0038,2.0086,2.3651;-4.1047,-1.6636,-3.2249;-4.3272,-3.4186,-3.0959;-5.1277,-2.3357,-1.9416;-3.1882,-4.6741,-1.0805;-4.0022,-3.5679,.0416;-2.2291,-3.722,.063;2.2584,2.5101,-3.9596;1.0839,2.3503,-2.6376;1.3983,.9763,-3.7086; Gaussian 16 GINC-HAMILTON35 ALCAMI Optimization Isofenphos CONF137 gas EM64L-G16RevC.01 132 C1[X(C15H24NO4PS)] 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 0 0 0 0 0 0 0 0 0 0 0 321.20356099999975 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;7;3;4;5;6;2;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7196,2.197,1.0669;1.8374,.766,.0834;.3117,1.087,-.4776;2.5169,.3825,-1.3294;-2.9269,-1.3021,-.9249;-.7251,-1.588,-.5666;1.5936,-.6415,.888;2.5396,-1.2699,1.8235;1.7435,-2.0227,2.891;3.535,-2.1784,1.093;-.7874,1.2937,.3286;-1.8374,.3611,.3143;2.9812,1.3658,-2.2912;-3.0074,-2.5933,-1.6114;-.8997,2.475,1.0588;-3.0005,.6474,1.043;-1.7355,-.9266,-.4307;-2.0496,2.7238,1.8007;-3.1042,1.8109,1.7946;-4.2167,-2.4935,-2.5246;-3.1117,-3.7065,-.5777;1.8575,1.8287,-3.2031;3.0872,-.4548,2.3038;.9144,-1.2529,.4345;1.0678,-1.3444,3.4161;2.4167,-2.4824,3.6194;1.1459,-2.8197,2.4354;4.2463,-2.6192,1.7976;3.0083,-2.9921,.5839;4.0932,-1.6147,.3424;3.4363,2.2005,-1.7508;3.7605,.8483,-2.8523;-2.0909,-2.7093,-2.1937;-.0782,3.1782,1.0361;-3.8171,-.0623,1.0163;-2.1245,3.6399,2.3754;-4.0038,2.0086,2.3651;-4.1047,-1.6636,-3.2249;-4.3272,-3.4186,-3.0959;-5.1277,-2.3357,-1.9416;-3.1882,-4.6741,-1.0805;-4.0022,-3.5679,.0416;-2.2291,-3.722,.063;2.2584,2.5101,-3.9596;1.0839,2.3503,-2.6376;1.3983,.9763,-3.7086; Optimization Isofenphos CONF137 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 36 37 38 39 40 41 42 43 44 45 46 32 31 16 16 16 16 14 12 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 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 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 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 0 1 1 1 1 1 1 1 1 1 1 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 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 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 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 2 3 4 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 18 18 19 20 20 20 21 21 21 22 22 22 2 3 4 7 11 13 14 17 17 8 24 9 10 23 25 26 27 28 29 30 12 15 16 17 22 31 32 20 21 33 18 34 19 35 19 36 37 38 39 40 41 42 43 44 45 46 1.9476 1.6569 1.614 1.6394 1.3786 1.4517 1.4646 1.3433 1.2153 1.4714 1.0202 1.5298 1.5329 1.0932 1.0919 1.0932 1.0954 1.094 1.0948 1.0921 1.4044 1.3934 1.4021 1.4912 1.5194 1.0936 1.0909 1.5187 1.5226 1.092 1.3909 1.0816 1.389 1.0822 1.3948 1.084 1.0834 1.0917 1.0929 1.0931 1.0932 1.0934 1.0907 1.0942 1.091 1.0922 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 1 1 1 3 3 4 2 2 14 2 2 8 7 7 7 9 9 10 8 8 8 25 25 26 8 8 8 28 28 29 3 3 12 11 11 16 4 4 4 22 22 31 5 5 5 20 20 21 11 11 18 12 12 19 5 5 6 15 15 19 16 16 18 14 14 14 38 38 39 14 14 14 41 41 42 13 13 13 44 44 45 2 2 2 2 2 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 3 4 7 4 7 7 11 13 17 8 24 24 9 10 23 10 23 23 25 26 27 26 27 27 28 29 30 29 30 30 12 15 15 16 17 17 22 31 32 31 32 32 20 21 33 21 33 33 18 34 34 19 35 35 6 12 12 19 36 36 18 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 116.4671 115.2056 116.7656 97.8947 101.2787 106.7507 124.4158 123.6196 117.8801 125.6717 113.2906 117.0415 108.6212 111.5665 106.4314 112.2636 108.7285 109.0273 110.6046 110.5735 110.5885 108.773 108.3296 107.8884 110.7366 110.4701 110.704 108.2316 108.5563 108.053 119.3775 119.8574 120.5333 118.6419 121.8306 119.5178 111.5638 108.8278 104.3543 111.8283 111.3532 108.5992 105.528 109.2777 107.302 113.6845 110.7681 109.991 119.8572 118.6156 121.5265 120.9447 118.6324 120.4207 122.9653 111.3817 125.6366 120.3758 119.407 120.2134 119.614 119.9854 120.3987 110.7358 109.834 110.6323 108.5793 108.5313 108.4656 109.8596 110.3438 110.7126 108.4012 108.3129 109.152 109.5 111.0333 110.5455 108.6853 108.6697 108.3495 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 1 4 7 1 3 7 1 1 3 3 4 4 2 2 2 2 2 17 17 17 14 14 2 2 2 24 24 24 7 7 7 10 10 10 23 23 23 7 7 7 9 9 9 23 23 23 3 3 15 15 3 3 12 12 11 11 17 17 11 11 16 16 4 4 4 31 31 31 32 32 32 5 5 5 21 21 21 33 33 33 5 5 5 20 20 20 33 33 33 11 11 34 34 12 12 35 35 15 15 36 36 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 3 3 3 4 4 4 7 7 7 7 7 7 11 11 13 13 13 14 14 14 17 17 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 18 18 18 18 19 19 19 19 19 19 19 19 11 11 11 13 13 13 8 24 8 24 8 24 12 15 22 31 32 20 21 33 6 12 9 10 23 9 10 23 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 16 17 16 17 18 34 18 34 19 35 19 35 5 6 5 6 44 45 46 44 45 46 44 45 46 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 19 36 19 36 18 37 18 37 16 37 16 37 -66.3553 170.3245 61.3983 -43.8035 80.4301 -175.2144 -39.3318 163.9904 -166.8915 36.4307 91.2036 -65.4742 -113.439 72.0622 -85.4192 38.4405 154.2316 -156.9832 80.4105 -38.8181 2.4115 -176.1897 148.4601 -87.2713 31.5483 -55.6363 68.6323 -172.5481 -58.0252 -178.5794 61.9833 178.121 57.5668 -61.8706 57.4055 -63.1487 177.414 178.6276 -61.4779 58.1725 -59.1764 60.7181 -179.6316 61.3665 -178.739 -59.0887 -174.1232 7.0155 0.3375 -178.5238 175.646 -4.6599 1.2118 -179.0941 -1.714 178.8194 177.1743 -2.2923 -146.5535 34.8906 34.5949 -143.961 -175.8158 64.1647 -56.1212 62.0362 -57.9833 -178.2691 -59.6655 -179.685 60.0291 58.5572 178.4726 -61.8186 178.2962 -61.7885 57.9203 -57.2595 62.6559 -177.6353 179.1167 59.6524 -61.2969 61.5283 -57.9361 -178.8854 -63.3338 177.2019 56.2526 -1.4186 179.2926 178.8965 -0.3923 1.5249 -178.9764 -179.018 0.4807 0.0606 -179.436 179.3436 -0.153 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00070 0.00120 0.00232 0.00250 0.00262 0.00274 0.00304 0.00332 0.00399 0.00424 0.00690 0.00742 0.01174 0.01686 0.01756 0.01812 0.02053 0.02119 0.02205 0.02468 0.02728 0.02798 0.03093 0.03732 0.03902 0.04363 0.04391 0.04429 0.04468 0.04476 0.04480 0.04486 0.04562 0.04618 0.04622 0.04630 0.05034 0.05480 0.05767 0.06080 0.06860 0.06927 0.08225 0.08850 0.09673 0.11039 0.11356 0.11633 0.11887 0.12121 0.12192 0.12248 0.12331 0.12429 0.12472 0.12542 0.12564 0.12637 0.12809 0.13158 0.13556 0.13589 0.13769 0.14612 0.14689 0.14713 0.14905 0.15130 0.15728 0.16624 0.16673 0.18253 0.18595 0.18803 0.18889 0.19124 0.19384 0.19403 0.19469 0.20114 0.21517 0.22741 0.24113 0.25299 0.25501 0.26351 0.27256 0.27906 0.28390 0.28762 0.28910 0.29323 0.29969 0.30934 0.32237 0.32322 0.32894 0.33085 0.33120 0.33306 0.33317 0.33469 0.33490 0.33543 0.33576 0.33683 0.33747 0.34011 0.34110 0.34156 0.34333 0.34410 0.34639 0.34705 0.34852 0.35459 0.35683 0.36002 0.36242 0.37017 0.37769 0.39118 0.40686 0.41999 0.42726 0.44888 0.46239 0.46901 0.47416 0.51130 0.74630 0.83095 Angle between quadratic step and forces= 73.15 degrees. 1 2 0.00043124 0.00000013 0.00000007 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 3.68049 3.13113 3.04996 3.09799 2.60526 2.74328 2.76765 2.53850 2.29662 2.78054 1.92793 2.89082 2.89675 2.06585 2.06343 2.06581 2.07000 2.06738 2.06881 2.06374 2.65395 2.63312 2.64955 2.81792 2.87118 2.06657 2.06147 2.86986 2.87738 2.06365 2.62835 2.04387 2.62481 2.04505 2.63587 2.04851 2.04738 2.06298 2.06527 2.06566 2.06579 2.06632 2.06118 2.06772 2.06175 2.06400 2.03273 2.01072 2.03794 1.70858 1.76765 1.86315 2.17146 2.15757 2.05740 2.19338 1.97729 2.04276 1.89580 1.94720 1.85758 1.95937 1.89767 1.90289 1.93042 1.92987 1.93013 1.89845 1.89071 1.88301 1.93272 1.92807 1.93215 1.88900 1.89466 1.88588 2.08353 2.09191 2.10370 2.07069 2.12634 2.08598 1.94716 1.89940 1.82133 1.95177 1.94348 1.89541 1.84181 1.90726 1.87277 1.98417 1.93327 1.91970 2.09190 2.07023 2.12104 2.11088 2.07053 2.10174 2.14615 1.94398 2.19277 2.10095 2.08405 2.09812 2.08766 2.09414 2.10135 1.93270 1.91696 1.93090 1.89507 1.89423 1.89308 1.91741 1.92586 1.93230 1.89196 1.89042 1.90506 1.91113 1.93790 1.92938 1.89692 1.89664 1.89106 -1.15812 2.97272 1.07160 -0.76451 1.40377 -3.05807 -0.68647 2.86217 -2.91281 0.63584 1.59180 -1.14274 -1.97988 1.25772 -1.49085 0.67091 2.69185 -2.73987 1.40343 -0.67750 0.04209 -3.07509 2.59112 -1.52317 0.55062 -0.97104 1.19786 -3.01153 -1.01273 -3.11680 1.08181 3.10880 1.00473 -1.07985 1.00192 -1.10215 3.09646 3.11764 -1.07299 1.01530 -1.03282 1.05973 -3.13516 1.07105 -3.11958 -1.03129 -3.03902 0.12244 0.00589 -3.11583 3.06560 -0.08133 0.02115 -3.12578 -0.02991 3.12099 3.09228 -0.04001 -2.55784 0.60896 0.60379 -2.51259 -3.06857 1.11989 -0.97950 1.08274 -1.01200 -3.11138 -1.04136 -3.13609 1.04771 1.02202 3.11493 -1.07894 3.11186 -1.07841 1.01090 -0.99937 1.09355 -3.10032 3.12618 1.04113 -1.06983 1.07387 -1.01118 -3.12214 -1.10538 3.09276 0.98179 -0.02476 3.12925 3.12233 -0.00685 0.02661 -3.12373 -3.12445 0.00839 0.00106 -3.13175 3.13014 -0.00267 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -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 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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 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-0.00005 0.00008 -0.00082 0.00007 -0.00083 0.00008 -0.00082 -0.00016 -0.00013 -0.00039 -0.00042 -0.00040 0.00008 0.00008 0.00009 -0.00018 -0.00014 -0.00009 -0.00007 -0.00007 0.00082 0.00084 0.00084 -0.00004 -0.00004 -0.00005 -0.00006 -0.00006 -0.00006 -0.00005 -0.00005 -0.00006 0.00002 0.00004 0.00001 0.00003 0.00005 0.00003 0.00002 0.00004 0.00002 0.00002 -0.00004 -0.00001 -0.00007 -0.00002 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00005 0.00004 0.00039 0.00044 0.00033 0.00038 -0.00019 -0.00019 -0.00016 -0.00017 -0.00017 -0.00014 -0.00019 -0.00018 -0.00016 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00002 -0.00004 -0.00003 -0.00003 -0.00005 -0.00003 -0.00003 -0.00005 -0.00004 -0.00004 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00003 0.00001 -0.00002 -0.00000 -0.00003 -0.00002 -0.00001 0.00007 -0.00000 -0.00006 -0.00004 -0.00001 -0.00001 -0.00005 0.00002 -0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00003 0.00006 0.00000 -0.00004 -0.00001 0.00005 0.00001 0.00001 0.00007 0.00009 0.00015 0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00003 0.00005 -0.00002 0.00003 -0.00003 0.00000 -0.00003 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00000 0.00000 -0.00002 0.00040 0.00044 0.00046 -0.00000 -0.00001 -0.00005 0.00008 -0.00082 0.00007 -0.00083 0.00008 -0.00082 -0.00016 -0.00013 -0.00039 -0.00042 -0.00040 0.00008 0.00008 0.00009 -0.00018 -0.00014 -0.00009 -0.00007 -0.00007 0.00082 0.00084 0.00084 -0.00004 -0.00004 -0.00005 -0.00006 -0.00006 -0.00006 -0.00005 -0.00005 -0.00006 0.00002 0.00004 0.00001 0.00003 0.00005 0.00003 0.00002 0.00004 0.00002 0.00002 -0.00004 -0.00001 -0.00007 -0.00002 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00005 0.00004 0.00039 0.00044 0.00033 0.00038 -0.00019 -0.00019 -0.00016 -0.00017 -0.00017 -0.00014 -0.00019 -0.00018 -0.00016 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00002 -0.00004 -0.00003 -0.00003 -0.00005 -0.00003 -0.00003 -0.00005 -0.00004 -0.00004 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00003 0.00001 -0.00002 -0.00000 -0.00003 -0.00002 3.68048 3.13120 3.04995 3.09794 2.60523 2.74327 2.76764 2.53844 2.29664 2.78050 1.92794 2.89082 2.89675 2.06586 2.06343 2.06580 2.06999 2.06737 2.06881 2.06374 2.65393 2.63313 2.64954 2.81791 2.87117 2.06657 2.06147 2.86987 2.87738 2.06365 2.62834 2.04387 2.62480 2.04506 2.63587 2.04851 2.04738 2.06298 2.06527 2.06566 2.06578 2.06632 2.06118 2.06772 2.06175 2.06400 2.03274 2.01069 2.03801 1.70858 1.76761 1.86314 2.17151 2.15757 2.05741 2.19345 1.97738 2.04291 1.89580 1.94721 1.85757 1.95938 1.89765 1.90289 1.93040 1.92987 1.93013 1.89845 1.89071 1.88301 1.93272 1.92806 1.93214 1.88901 1.89467 1.88588 2.08350 2.09196 2.10368 2.07072 2.12632 2.08598 1.94713 1.89941 1.82133 1.95175 1.94350 1.89542 1.84181 1.90726 1.87277 1.98417 1.93327 1.91970 2.09190 2.07023 2.12104 2.11087 2.07053 2.10175 2.14615 1.94399 2.19276 2.10096 2.08405 2.09811 2.08765 2.09415 2.10135 1.93270 1.91696 1.93089 1.89507 1.89423 1.89309 1.91740 1.92586 1.93230 1.89196 1.89043 1.90507 1.91115 1.93788 1.92941 1.89691 1.89665 1.89103 -1.15771 2.97316 1.07206 -0.76451 1.40376 -3.05812 -0.68639 2.86136 -2.91274 0.63500 1.59188 -1.14356 -1.98005 1.25759 -1.49123 0.67049 2.69145 -2.73979 1.40351 -0.67742 0.04191 -3.07523 2.59103 -1.52324 0.55055 -0.97021 1.19870 -3.01069 -1.01277 -3.11684 1.08176 3.10874 1.00467 -1.07991 1.00186 -1.10221 3.09640 3.11766 -1.07295 1.01532 -1.03279 1.05978 -3.13513 1.07107 -3.11955 -1.03128 -3.03900 0.12240 0.00588 -3.11590 3.06558 -0.08136 0.02117 -3.12578 -0.02992 3.12097 3.09232 -0.03997 -2.55745 0.60939 0.60413 -2.51222 -3.06875 1.11970 -0.97966 1.08257 -1.01216 -3.11153 -1.04155 -3.13628 1.04755 1.02203 3.11495 -1.07892 3.11187 -1.07839 1.01092 -0.99935 1.09357 -3.10030 3.12614 1.04110 -1.06986 1.07383 -1.01121 -3.12217 -1.10543 3.09272 0.98176 -0.02476 3.12926 3.12234 -0.00683 0.02664 -3.12372 -3.12443 0.00840 0.00104 -3.13175 3.13011 -0.00269 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.001738 0.000431 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.332478e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 2 3 4 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 18 18 19 20 20 20 21 21 21 22 22 22 2 3 4 7 11 13 14 17 17 8 24 9 10 23 25 26 27 28 29 30 12 15 16 17 22 31 32 20 21 33 18 34 19 35 19 36 37 38 39 40 41 42 43 44 45 46 1.9476 1.6569 1.614 1.6394 1.3786 1.4517 1.4646 1.3433 1.2153 1.4714 1.0202 1.5298 1.5329 1.0932 1.0919 1.0932 1.0954 1.094 1.0948 1.0921 1.4044 1.3934 1.4021 1.4912 1.5194 1.0936 1.0909 1.5187 1.5226 1.092 1.3909 1.0816 1.389 1.0822 1.3948 1.084 1.0834 1.0917 1.0929 1.0931 1.0932 1.0934 1.0907 1.0942 1.091 1.0922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 1 1 1 3 3 4 2 2 14 2 2 8 7 7 7 9 9 10 8 8 8 25 25 26 8 8 8 28 28 29 3 3 12 11 11 16 4 4 4 22 22 31 5 5 5 20 20 21 11 11 18 12 12 19 5 5 6 15 15 19 16 16 18 14 14 14 38 38 39 14 14 14 41 41 42 13 13 13 44 44 45 2 2 2 2 2 2 3 4 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 3 4 7 4 7 7 11 13 17 8 24 24 9 10 23 10 23 23 25 26 27 26 27 27 28 29 30 29 30 30 12 15 15 16 17 17 22 31 32 31 32 32 20 21 33 21 33 33 18 34 34 19 35 35 6 12 12 19 36 36 18 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 116.4671 115.2056 116.7656 97.8947 101.2787 106.7507 124.4158 123.6196 117.8801 125.6717 113.2906 117.0415 108.6212 111.5665 106.4314 112.2636 108.7285 109.0273 110.6046 110.5735 110.5885 108.773 108.3296 107.8884 110.7366 110.4701 110.704 108.2316 108.5563 108.053 119.3775 119.8574 120.5333 118.6419 121.8306 119.5178 111.5638 108.8278 104.3543 111.8283 111.3532 108.5992 105.528 109.2777 107.302 113.6845 110.7681 109.991 119.8572 118.6156 121.5265 120.9447 118.6324 120.4207 122.9653 111.3817 125.6366 120.3758 119.407 120.2134 119.614 119.9854 120.3987 110.7358 109.834 110.6323 108.5793 108.5313 108.4656 109.8596 110.3438 110.7126 108.4012 108.3129 109.152 109.5 111.0333 110.5455 108.6853 108.6697 108.3495 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 1 4 7 1 3 7 1 1 3 3 4 4 2 2 2 2 2 17 17 17 14 14 2 2 2 24 24 24 7 7 7 10 10 10 23 23 23 7 7 7 9 9 9 23 23 23 3 3 15 15 3 3 12 12 11 11 17 17 11 11 16 16 4 4 4 31 31 31 32 32 32 5 5 5 21 21 21 33 33 33 5 5 5 20 20 20 33 33 33 11 11 34 34 12 12 35 35 15 15 36 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 3 3 3 4 4 4 7 7 7 7 7 7 11 11 13 13 13 14 14 14 17 17 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 22 22 22 22 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 18 18 18 18 19 19 19 19 19 19 19 11 11 11 13 13 13 8 24 8 24 8 24 12 15 22 31 32 20 21 33 6 12 9 10 23 9 10 23 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 16 17 16 17 18 34 18 34 19 35 19 35 5 6 5 6 44 45 46 44 45 46 44 45 46 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 19 36 19 36 18 37 18 37 16 37 16 -66.3553 170.3245 61.3983 -43.8035 80.4301 -175.2144 -39.3318 163.9904 -166.8915 36.4307 91.2036 -65.4742 -113.439 72.0622 -85.4192 38.4405 154.2316 -156.9832 80.4105 -38.8181 2.4115 -176.1897 148.4601 -87.2713 31.5483 -55.6363 68.6323 -172.5481 -58.0252 -178.5794 61.9833 178.121 57.5668 -61.8706 57.4055 -63.1487 177.414 178.6276 -61.4779 58.1725 -59.1764 60.7181 -179.6316 61.3665 -178.739 -59.0887 -174.1232 7.0155 0.3375 -178.5238 175.646 -4.6599 1.2118 -179.0941 -1.714 178.8194 177.1743 -2.2923 -146.5535 34.8906 34.5949 -143.961 -175.8158 64.1647 -56.1212 62.0362 -57.9833 -178.2691 -59.6655 -179.685 60.0291 58.5572 178.4726 -61.8186 178.2962 -61.7885 57.9203 -57.2595 62.6559 -177.6353 179.1167 59.6524 -61.2969 61.5283 -57.9361 -178.8854 -63.3338 177.2019 56.2526 -1.4186 179.2926 178.8965 -0.3923 1.5249 -178.9764 -179.018 0.4807 0.0606 -179.436 179.3436 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 666 A 644 A 644 1012 666 92 92 2311.3866861181 46 46 46 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 -0.0523471693 0.000000 1.947631 0.000000 3.068414 1.656922 0.000000 3.012561 1.613969 2.466761 0.000000 6.934911 5.290709 4.049209 5.712825 0.000000 5.372146 3.539752 2.870264 3.869803 2.249031 0.000000 3.058868 1.639388 2.548630 2.611061 4.915073 2.896200 0.000000 3.553107 2.768737 3.976598 3.559747 6.118579 4.058514 1.471400 0.000000 4.699630 3.958328 4.802870 4.918881 6.073946 4.270548 2.437749 1.529754 0.000000 4.450818 3.545476 4.849607 3.669130 6.826071 4.609828 2.484543 1.532896 2.542985 0.000000 3.695966 2.688533 1.378645 3.807609 3.589755 3.018172 3.118867 4.458268 4.895956 5.596696 0.000000 4.970217 3.704238 2.402636 4.654306 2.342801 2.410895 3.620300 4.908810 5.014501 5.993187 1.404408 0.000000 3.469272 2.703101 3.239278 1.451679 6.624869 5.043338 4.007641 4.906380 6.314208 4.931575 4.590262 5.569248 0.000000 7.932088 6.134234 5.083941 6.281171 1.464576 2.703926 5.587998 6.657213 6.570206 7.091402 4.878546 3.715586 7.211051 0.000000 3.629995 3.371085 2.398933 4.664344 4.723458 4.379598 3.994855 5.141849 5.529321 6.428257 1.393385 2.429449 5.245438 6.104117 0.000000 5.926320 4.933578 3.671008 6.011731 2.771056 3.572915 4.774064 5.914245 5.748935 7.120431 2.413692 1.402083 6.885750 4.189050 2.784542 0.000000 5.643360 3.986825 2.871902 4.539245 1.343316 1.215318 3.592163 4.845216 4.933463 5.627339 2.530812 1.491181 5.564472 2.406133 3.806360 2.499934 0.000000 4.854018 4.678797 3.666837 6.011062 4.940267 5.094150 5.043000 6.083726 6.173024 7.464628 2.409491 2.799423 6.625464 6.389929 1.390862 2.406167 4.289912 0.000000 5.881758 5.332850 4.165977 6.587639 4.137374 4.773686 5.376416 6.429981 6.276819 7.777234 2.790036 2.428570 7.343275 5.568394 2.417045 1.388989 3.784073 1.394841 0.000000 9.111048 7.353750 6.125088 7.418988 2.375333 4.104289 6.988235 8.127128 8.066846 8.560024 5.851775 4.676453 8.170515 1.518666 6.966336 4.906400 3.604957 7.115132 6.198514 0.000000 8.459302 6.703253 5.891283 6.997618 2.436371 3.191270 5.803704 6.606055 6.200006 7.021741 5.587965 4.354872 8.110924 1.522644 6.766260 4.647106 3.105375 6.937831 6.005769 2.546088 0.000000 4.371686 3.454156 3.220011 2.457056 6.154868 5.029423 4.786263 5.944210 7.210077 6.109585 4.444647 5.308356 1.519361 6.764265 5.117116 6.559422 5.309219 6.411370 7.042507 7.485836 7.888248 0.000000 2.949035 2.825265 4.220900 3.771734 6.878336 4.904744 2.066424 1.093201 2.146894 2.153491 4.687360 5.373618 4.943581 7.552864 5.101892 6.313856 5.564076 6.061655 6.612553 8.989798 7.569912 6.087030 0.000000 3.944670 2.247454 2.582672 2.890335 4.075029 1.949949 1.020215 2.137944 2.704525 2.856129 3.064749 3.192520 4.307947 4.621979 4.192683 4.394117 2.806654 5.144558 5.233161 6.051728 4.822276 4.859851 2.975275 0.000000 4.559501 4.019075 4.652340 5.253780 5.899506 4.374438 2.676246 2.169817 1.091922 3.489897 4.464847 4.579409 6.601476 6.591111 4.900666 5.113771 4.778266 5.373916 5.476412 8.033609 6.244902 7.382881 2.471199 2.986971 0.000000 5.338920 4.836400 5.827216 5.719132 7.113193 5.309693 3.395180 2.170370 1.093180 2.779566 5.945997 6.091542 7.075474 7.536154 6.490862 6.766054 6.005415 7.096502 7.227859 9.041588 7.048221 8.089822 2.508386 3.729888 1.776408 0.000000 5.432931 4.343616 4.944020 5.129073 5.493849 3.745568 2.709191 2.172223 1.095395 2.814414 5.009660 4.849452 6.574712 5.803202 5.840724 5.581458 4.483443 6.430029 6.317948 7.311983 5.290796 7.342123 3.062533 2.551848 1.773268 1.769341 0.000000 5.104973 4.494541 5.864588 4.666813 7.784729 5.600674 3.431570 2.175817 2.795678 1.094008 6.542763 6.935050 5.847975 8.014884 7.278687 7.984821 6.604038 8.257563 8.582315 9.503677 7.808052 7.106145 2.506918 3.850530 3.787827 2.585635 3.171699 0.000000 5.219479 3.967922 5.003697 3.910209 6.352901 4.151290 2.760268 2.173031 2.804012 1.094769 5.730687 5.898990 5.220861 6.416164 6.737056 7.040113 5.272573 7.728852 7.867487 7.881118 6.270176 6.237410 3.066292 2.726081 3.808139 3.134384 2.631803 1.773355 0.000000 4.115938 3.289912 4.719231 3.044422 7.140386 4.903314 2.737252 2.173962 3.490423 1.092084 5.681511 6.251160 4.129883 7.429202 6.493758 7.478565 5.919905 7.660546 8.102228 8.834350 7.558631 5.424592 2.490858 3.200630 4.321283 3.781834 3.810358 1.774803 1.769797 0.000000 2.907413 2.824691 3.553059 2.080375 7.310276 5.750852 4.293642 5.061992 6.499858 5.222230 4.794380 5.954846 1.093581 8.032516 5.174068 7.186824 6.186209 6.556128 7.449855 9.011138 8.896370 2.177152 4.859191 4.802261 6.698774 7.197822 6.926233 6.039607 5.709339 4.401040 0.000000 4.273468 3.510501 4.194095 2.020546 7.284187 5.592863 4.572097 5.276409 6.730297 4.977628 5.567747 6.449893 1.090883 7.693401 6.297721 7.805457 6.262605 7.676311 8.345335 8.655035 8.552585 2.169214 5.360607 4.828896 7.166002 7.401513 6.946193 5.820733 5.207790 4.047635 1.773959 0.000000 7.605461 5.717839 4.809264 5.615866 2.070956 2.402111 5.229523 6.296868 6.405287 6.537123 4.907577 3.972585 6.507001 1.092038 6.234961 4.750908 2.532237 6.743528 6.112711 2.162179 2.155901 6.099343 7.219584 4.249710 6.581045 7.359444 5.649517 7.489913 5.813506 6.772918 7.406197 6.879547 0.000000 2.965045 3.224277 2.610807 4.488463 5.659752 5.069863 4.172167 5.221010 5.814551 6.461558 2.134209 3.398748 4.869860 6.992775 1.081569 3.865807 4.663390 2.162747 3.406068 7.872320 7.694470 4.851741 4.982503 4.580601 5.237577 6.703761 6.279450 7.272667 6.914003 6.391723 4.590733 5.940035 7.010287 0.000000 6.916271 5.790445 4.538653 6.769043 2.469397 3.793948 5.443164 6.520545 6.186911 7.650937 3.389753 2.142700 7.693824 3.737159 3.866597 1.082196 2.678401 3.391368 2.150041 4.313799 4.039639 7.319880 7.034278 4.913575 5.591575 7.175865 5.852250 8.495144 7.440252 8.089301 8.086335 8.556561 4.504487 4.947705 0.000000 5.221047 5.404550 4.537828 6.773406 5.996581 6.159938 5.862377 6.794499 6.876980 8.217502 3.388516 3.883430 7.281228 7.451622 2.142482 3.390814 5.373872 1.084025 2.154641 8.124431 7.979031 7.089213 6.628237 6.077981 6.009835 7.723523 7.240608 8.949764 8.575481 8.390712 7.072483 8.351951 7.822380 2.488783 4.291634 0.000000 6.850148 6.392927 5.249171 7.668996 4.790066 5.681600 6.366802 7.338800 7.039820 8.716784 3.873458 3.407828 8.419262 6.163024 3.399850 2.146464 4.645121 2.156102 1.083426 6.650138 6.489854 8.086599 7.506937 6.209140 6.169988 7.935014 7.059537 9.476462 8.794855 9.098398 8.504874 9.426130 6.833764 4.306285 2.478447 2.488577 0.000000 8.938359 7.221927 5.883735 7.185096 2.609212 4.300529 7.101525 8.353931 8.469647 8.790559 5.690069 4.665392 7.762628 2.161506 6.763910 4.977477 3.736794 6.980634 6.186175 1.091683 3.488145 6.909756 9.151572 6.225075 8.423811 9.489136 7.806700 9.791787 8.177249 8.940572 8.600641 8.264947 2.492486 7.603360 4.542552 7.963133 6.689075 0.000000 9.925807 8.100717 6.976838 8.025706 3.339775 4.767010 7.657715 8.716116 8.639748 8.994392 6.816394 5.667025 8.772171 2.151058 7.984053 5.951791 4.475538 8.178872 7.263684 1.092894 2.810968 8.111562 9.639246 6.680492 8.707219 9.563063 7.804419 9.904131 8.217879 9.272523 9.677642 9.147514 2.513670 8.868221 5.332514 9.198384 7.706008 1.773828 0.000000 9.548578 7.888789 6.591281 8.136555 2.635439 4.672558 7.486849 8.608065 8.406234 9.180139 6.096192 4.815331 8.920562 2.161278 7.072543 4.725622 3.971766 7.005519 5.936969 1.093102 2.793447 8.229628 9.436388 6.582180 8.250582 9.373552 7.664861 10.096263 8.544236 9.526858 9.693056 9.485065 3.070085 8.047721 3.954113 7.960075 6.219610 1.773464 1.773713 0.000000 9.312667 7.497080 6.767834 7.627609 3.385763 3.981891 6.557699 7.268394 6.864725 7.493593 6.585151 5.396664 8.718238 2.155083 7.805422 5.732680 4.071451 8.020435 7.094285 2.810384 1.093168 8.500118 8.284778 5.552618 7.029977 7.635941 5.880888 8.232805 6.633027 8.025183 9.570499 9.051006 2.510790 8.706940 5.105040 9.066322 7.562840 3.808155 2.633528 3.157769 0.000000 8.914465 7.272207 6.367685 7.744962 2.687854 3.876786 6.371328 7.158969 6.596930 7.735952 5.835439 4.494224 8.862867 2.161414 6.868579 4.446956 3.512483 6.818574 5.728100 2.790297 1.093449 8.601626 8.066535 5.448539 6.483567 7.428386 5.726515 8.486583 7.055024 8.333101 9.582208 9.388096 3.063788 7.867422 3.643355 7.805475 6.041241 3.782473 3.157802 2.591939 1.773498 0.000000 7.780212 6.056284 5.465714 6.427329 2.705303 2.685576 4.978321 5.643814 5.163995 6.055446 5.225500 4.109531 7.653391 2.164005 6.415750 4.543906 2.881245 6.678322 5.863166 3.486395 1.090730 7.627455 6.630192 4.014489 5.269377 5.980659 4.222945 6.793894 5.313700 6.670106 8.394209 8.078451 2.477325 7.292825 4.101688 7.717226 6.425628 4.308710 3.804271 3.787040 1.770309 1.779856 0.000000 5.057283 4.423266 4.235487 3.392875 7.115374 6.099844 5.820067 6.914632 8.230612 7.010029 5.398585 6.297583 2.148393 7.699821 5.929553 7.493440 6.341520 7.196213 7.896653 8.307910 8.883750 1.094189 6.979043 5.939258 8.406920 9.076994 8.398831 7.962872 7.174929 6.236061 2.522336 2.498855 7.019707 5.555434 8.263632 7.785733 8.914487 7.645129 8.903159 9.061329 9.464039 9.599294 8.669345 0.000000 4.052394 3.237532 2.618774 2.763508 5.688515 4.803288 4.651863 5.926734 7.079815 6.358742 3.662836 4.604833 2.165345 6.498528 4.196932 5.755812 4.853580 5.445849 6.121769 7.181309 7.650534 1.091032 6.024799 4.738083 7.092154 8.017546 7.243449 7.373423 6.528524 5.801497 2.518440 3.076696 5.989594 3.941074 6.571995 6.089917 7.143448 6.586174 7.922814 7.811945 8.367675 8.250543 7.425723 1.775531 0.000000 5.103018 3.823130 3.410634 2.695271 5.625541 4.577832 4.876834 6.078818 7.257285 6.129638 4.601800 5.199199 2.160138 6.045696 5.500505 6.483478 4.917931 6.730097 7.159215 6.705897 7.216024 1.092221 6.406913 4.729557 7.500434 8.166960 7.226450 7.166381 6.063440 5.512401 3.079780 2.515858 5.296472 5.435100 7.113594 7.517939 8.193782 6.122568 7.243796 7.528602 7.737597 7.992425 7.032534 1.776324 1.770195 0.000000 C15H24NO4PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.20356099999975 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;7;3;4;5;6;2;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4655,1.0743,-.3494;-1.9594,-.012,.2377;-.6085,.8071,.7374;-2.2113,-.866,1.5839;3.3276,-.089,.4207;1.3794,-1.186,.177;-1.3196,-1.044,-.8637;-2.0825,-1.8408,-1.8374;-1.2332,-2.0162,-3.0975;-2.5249,-3.1831,-1.2437;.1871,1.574,-.087;1.5039,1.1631,-.3506;-2.8639,-.3308,2.765;4.0047,-1.3283,.8088;-.279,2.8006,-.5557;2.3389,2.0149,-1.0875;2.0227,-.1571,.109;.5564,3.6155,-1.3123;1.8686,3.2255,-1.5802;5.2075,-.895,1.6285;4.3688,-2.1154,-.4428;-1.8792,.3938,3.667;-2.9691,-1.2536,-2.0906;-.3959,-1.3901,-.6033;-.9612,-1.045,-3.5159;-1.781,-2.5842,-3.8541;-.312,-2.5627,-2.8682;-3.1111,-3.7536,-1.9702;-1.6535,-3.7823,-.9605;-3.1339,-3.0283,-.3505;-3.6832,.3216,2.4504;-3.2866,-1.2059,3.2604;3.3057,-1.9024,1.4206;-1.2938,3.0928,-.322;3.3594,1.7068,-1.274;.1826,4.5631,-1.683;2.5225,3.8641,-2.1618;4.894,-.3106,2.4956;5.753,-1.7744,1.9799;5.8852,-.2854,1.0252;4.8891,-3.0356,-.1645;5.0297,-1.5255,-1.0838;3.4729,-2.3844,-1.0036;-2.3895,.7177,4.5792;-1.4639,1.271,3.1686;-1.0547,-.267,3.9435; 0.2903882 0.1664428 0.1533571 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= 644 RedAO= T EigKep= 2.61D-06 NBF= 644 NBsUse= 642 1.00D-06 EigRej= 9.30D-07 NBFU= 642 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= 660 660 660 660 660 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1681.71472263771 -1681.71472263781 -0.000000000098 -1681.71472264 2 1.676664919482e+03 -8.579704891959e+03 2.909990910890e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414677628 LenY= 1414233406 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= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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. 14234 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= 770000000 NMat= 138 IRICut= 345 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 75.55% of shell-pairs survive, threshold= 0.20 IRatSp=76. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 5.06D-14 1.00D-09 XBig12= 2.40D+02 6.55D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 5.06D-14 1.00D-09 XBig12= 6.25D+01 2.17D+00. 138 vectors produced by pass 2 Test12= 5.06D-14 1.00D-09 XBig12= 5.80D-01 9.31D-02. 138 vectors produced by pass 3 Test12= 5.06D-14 1.00D-09 XBig12= 2.99D-03 3.86D-03. 138 vectors produced by pass 4 Test12= 5.06D-14 1.00D-09 XBig12= 8.50D-06 2.07D-04. 115 vectors produced by pass 5 Test12= 5.06D-14 1.00D-09 XBig12= 1.38D-08 6.53D-06. 38 vectors produced by pass 6 Test12= 5.06D-14 1.00D-09 XBig12= 2.05D-11 3.01D-07. 3 vectors produced by pass 7 Test12= 5.06D-14 1.00D-09 XBig12= 2.61D-14 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 846 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.795 -6.966 247.801 -6.255 -15.175 215.505 381.863 -20.651 371.064 -9.697 -38.456 306.067 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT80703.200S 2024-09-17T20:14:55.000 -88.79464 -77.18388 -19.17796 -19.16152 -19.14546 -19.12625 -14.31185 -10.32134 -10.25908 -10.24680 -10.22757 -10.21051 -10.20568 -10.19625 -10.19423 -10.18829 -10.18598 -10.17676 -10.17570 -10.16170 -10.16004 -10.15613 -7.88268 -6.66495 -5.84710 -5.83944 -5.83904 -4.82788 -4.82656 -4.82480 -1.12224 -1.08593 -1.04098 -1.03450 -0.91576 -0.87659 -0.81711 -0.78745 -0.77705 -0.75941 -0.75696 -0.71702 -0.71061 -0.68871 -0.67610 -0.65186 -0.63504 -0.62134 -0.60050 -0.57625 -0.57167 -0.54949 -0.53607 -0.51897 -0.50155 -0.49947 -0.48491 -0.48087 -0.47406 -0.46735 -0.45991 -0.45340 -0.44690 -0.43973 -0.42930 -0.42615 -0.41940 -0.41433 -0.41216 -0.40588 -0.39814 -0.38965 -0.38864 -0.38522 -0.38210 -0.38013 -0.37361 -0.37058 -0.36413 -0.35347 -0.35220 -0.34041 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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 36 37 38 39 40 41 42 43 44 45 46 S P O O O O N C 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 H H H H H H H H H H -0.234867 -0.109007 -0.016753 0.001838 0.117288 -0.225580 -0.164445 -0.076149 -0.446318 -0.537814 0.271977 0.742681 -0.171220 -0.189731 -0.006343 -0.133728 -0.720004 -0.372189 -0.308339 -0.493356 -0.257933 -0.534446 0.157858 0.357887 0.150394 0.140205 0.138007 0.137440 0.140099 0.154853 0.192222 0.159751 0.178952 0.176828 0.141859 0.135369 0.129368 0.153295 0.147137 0.152258 0.145472 0.147724 0.165119 0.143531 0.167631 0.151178 -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 22 S P O O O O N C C C C C C C C C C C C C C C -0.234867 -0.109007 -0.016753 0.001838 0.117288 -0.225580 0.193442 0.081709 -0.017712 -0.105422 0.271977 0.742681 0.180753 -0.010779 0.170485 0.008131 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AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;7;3;4;5;6;2;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7196,2.197,1.0669;1.8374,.766,.0834;.3117,1.087,-.4776;2.5169,.3825,-1.3294;-2.9269,-1.3021,-.9249;-.7251,-1.588,-.5666;1.5936,-.6415,.888;2.5396,-1.2699,1.8235;1.7435,-2.0227,2.891;3.535,-2.1784,1.093;-.7874,1.2937,.3286;-1.8374,.3611,.3143;2.9812,1.3658,-2.2912;-3.0074,-2.5933,-1.6114;-.8997,2.475,1.0588;-3.0005,.6474,1.043;-1.7355,-.9266,-.4307;-2.0496,2.7238,1.8007;-3.1042,1.8109,1.7946;-4.2167,-2.4935,-2.5246;-3.1117,-3.7065,-.5777;1.8575,1.8287,-3.2031;3.0872,-.4548,2.3038;.9144,-1.2529,.4345;1.0678,-1.3444,3.4161;2.4167,-2.4824,3.6194;1.1459,-2.8197,2.4354;4.2463,-2.6192,1.7976;3.0083,-2.9921,.5839;4.0932,-1.6147,.3424;3.4363,2.2005,-1.7508;3.7605,.8483,-2.8523;-2.0909,-2.7093,-2.1937;-.0782,3.1782,1.0361;-3.8171,-.0623,1.0163;-2.1245,3.6399,2.3754;-4.0038,2.0086,2.3651;-4.1047,-1.6636,-3.2249;-4.3272,-3.4186,-3.0959;-5.1277,-2.3357,-1.9416;-3.1882,-4.6741,-1.0805;-4.0022,-3.5679,.0416;-2.2291,-3.722,.063;2.2584,2.5101,-3.9596;1.0839,2.3503,-2.6376;1.3983,.9763,-3.7086; 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 Isofenphos CONF137 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 36 37 38 39 40 41 42 43 44 45 46 32 31 16 16 16 16 14 12 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 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 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 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 0 1 1 1 1 1 1 1 1 1 1 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 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 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 666 A 644 A 644 1012 666 92 92 2311.3866861181 46 46 46 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 -0.0523471693 0.000000 1.947631 0.000000 3.068414 1.656922 0.000000 3.012561 1.613969 2.466761 0.000000 6.934911 5.290709 4.049209 5.712825 0.000000 5.372146 3.539752 2.870264 3.869803 2.249031 0.000000 3.058868 1.639388 2.548630 2.611061 4.915073 2.896200 0.000000 3.553107 2.768737 3.976598 3.559747 6.118579 4.058514 1.471400 0.000000 4.699630 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3.823130 3.410634 2.695271 5.625541 4.577832 4.876834 6.078818 7.257285 6.129638 4.601800 5.199199 2.160138 6.045696 5.500505 6.483478 4.917931 6.730097 7.159215 6.705897 7.216024 1.092221 6.406913 4.729557 7.500434 8.166960 7.226450 7.166381 6.063440 5.512401 3.079780 2.515858 5.296472 5.435100 7.113594 7.517939 8.193782 6.122568 7.243796 7.528602 7.737597 7.992425 7.032534 1.776324 1.770195 0.000000 C15H24NO4PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.20356099999975 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;7;3;4;5;6;2;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4655,1.0743,-.3494;-1.9594,-.012,.2377;-.6085,.8071,.7374;-2.2113,-.866,1.5839;3.3276,-.089,.4207;1.3794,-1.186,.177;-1.3196,-1.044,-.8637;-2.0825,-1.8408,-1.8374;-1.2332,-2.0162,-3.0975;-2.5249,-3.1831,-1.2437;.1871,1.574,-.087;1.5039,1.1631,-.3506;-2.8639,-.3308,2.765;4.0047,-1.3283,.8088;-.279,2.8006,-.5557;2.3389,2.0149,-1.0875;2.0227,-.1571,.109;.5564,3.6155,-1.3123;1.8686,3.2255,-1.5802;5.2075,-.895,1.6285;4.3688,-2.1154,-.4428;-1.8792,.3938,3.667;-2.9691,-1.2536,-2.0906;-.3959,-1.3901,-.6033;-.9612,-1.045,-3.5159;-1.781,-2.5842,-3.8541;-.312,-2.5627,-2.8682;-3.1111,-3.7536,-1.9702;-1.6535,-3.7823,-.9605;-3.1339,-3.0283,-.3505;-3.6832,.3216,2.4504;-3.2866,-1.2059,3.2604;3.3057,-1.9024,1.4206;-1.2938,3.0928,-.322;3.3594,1.7068,-1.274;.1826,4.5631,-1.683;2.5225,3.8641,-2.1618;4.894,-.3106,2.4956;5.753,-1.7744,1.9799;5.8852,-.2854,1.0252;4.8891,-3.0356,-.1645;5.0297,-1.5255,-1.0838;3.4729,-2.3844,-1.0036;-2.3895,.7177,4.5792;-1.4639,1.271,3.1686;-1.0547,-.267,3.9435; 0.2903882 0.1664428 0.1533571 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= 644 RedAO= T EigKep= 2.61D-06 NBF= 644 NBsUse= 642 1.00D-06 EigRej= 9.30D-07 NBFU= 642 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= 660 660 660 660 660 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1681.71472263788 -1681.71472264 1 1.676664919392e+03 -8.579704889781e+03 2.909990908802e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414677628 LenY= 1414233406 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. PT494.500S 2024-09-17T20:15:58.000 -88.79464 -77.18388 -19.17796 -19.16152 -19.14546 -19.12625 -14.31185 -10.32134 -10.25908 -10.24680 -10.22757 -10.21051 -10.20568 -10.19625 -10.19423 -10.18829 -10.18598 -10.17676 -10.17570 -10.16170 -10.16004 -10.15613 -7.88268 -6.66495 -5.84710 -5.83944 -5.83904 -4.82788 -4.82656 -4.82480 -1.12224 -1.08593 -1.04098 -1.03450 -0.91576 -0.87659 -0.81711 -0.78745 -0.77705 -0.75941 -0.75696 -0.71702 -0.71061 -0.68871 -0.67610 -0.65186 -0.63504 -0.62134 -0.60050 -0.57625 -0.57167 -0.54949 -0.53607 -0.51897 -0.50155 -0.49947 -0.48491 -0.48087 -0.47406 -0.46735 -0.45991 -0.45340 -0.44690 -0.43973 -0.42930 -0.42615 -0.41940 -0.41433 -0.41216 -0.40588 -0.39814 -0.38965 -0.38864 -0.38522 -0.38210 -0.38013 -0.37361 -0.37058 -0.36413 -0.35347 -0.35220 -0.34041 -0.33626 -0.32532 -0.31975 -0.31425 -0.29605 -0.27475 -0.26913 -0.25960 -0.23744 -0.23092 -0.05952 -0.02620 -0.00596 0.00635 0.00705 0.01141 0.01879 0.02173 0.02401 0.02617 0.02796 0.03547 0.03674 0.03871 0.04262 0.04461 0.04686 0.05241 0.05543 0.05672 0.05972 0.06219 0.06659 0.06774 0.07048 0.07227 0.07834 0.08117 0.08222 0.08308 0.09050 0.09216 0.09294 0.09927 0.10098 0.10435 0.10842 0.11088 0.11296 0.11378 0.11967 0.12170 0.12546 0.12809 0.12891 0.13176 0.13320 0.13544 0.13930 0.13944 0.14440 0.14555 0.14978 0.15369 0.15577 0.16200 0.16420 0.16596 0.16917 0.17202 0.17603 0.18148 0.18375 0.18563 0.19004 0.19243 0.19540 0.19640 0.20162 0.20339 0.20487 0.20871 0.21049 0.21337 0.21581 0.21722 0.22286 0.22434 0.22657 0.23199 0.23478 0.23601 0.23850 0.24263 0.24506 0.24543 0.24924 0.25183 0.25223 0.25870 0.25960 0.26436 0.26529 0.26796 0.27070 0.27216 0.27372 0.27968 0.28158 0.28465 0.28782 0.29320 0.29407 0.30180 0.30640 0.30798 0.30940 0.31445 0.32022 0.32672 0.33234 0.33675 0.33727 0.34494 0.34840 0.35040 0.35256 0.35606 0.36277 0.36794 0.37350 0.38237 0.38582 0.38910 0.39033 0.39648 0.39765 0.40083 0.40519 0.40576 0.41914 0.42205 0.42661 0.43044 0.43888 0.44326 0.44681 0.45418 0.45882 0.46592 0.47143 0.47377 0.47968 0.48477 0.49578 0.50253 0.50710 0.51284 0.51618 0.52027 0.53026 0.53785 0.54077 0.54959 0.55459 0.55739 0.56360 0.56664 0.57135 0.57344 0.58127 0.58464 0.58960 0.59389 0.60492 0.60977 0.61774 0.62556 0.62990 0.63533 0.64293 0.64572 0.65070 0.65824 0.66024 0.66542 0.66961 0.67337 0.67913 0.68298 0.69112 0.69458 0.69627 0.70469 0.70841 0.71033 0.71062 0.71543 0.72220 0.72413 0.72751 0.73400 0.73737 0.74045 0.74738 0.75288 0.75520 0.76303 0.76495 0.77491 0.78475 0.78733 0.79827 0.80155 0.80971 0.81054 0.81790 0.83235 0.83612 0.84200 0.84755 0.86176 0.86567 0.87887 0.88169 0.88702 0.89689 0.90143 0.90940 0.92388 0.93227 0.93975 0.94895 0.95435 0.96008 0.96492 0.96565 0.98414 0.99330 1.00594 1.00989 1.01836 1.02001 1.02557 1.04218 1.04788 1.05697 1.06221 1.07702 1.09479 1.11347 1.11499 1.12973 1.13528 1.14497 1.14832 1.16325 1.17482 1.17874 1.18935 1.19880 1.20972 1.21659 1.23725 1.24044 1.25579 1.26352 1.26919 1.27951 1.29496 1.30212 1.31306 1.32712 1.34029 1.34113 1.36906 1.38358 1.39400 1.40057 1.41280 1.42039 1.43868 1.44386 1.44677 1.44890 1.46282 1.46845 1.47323 1.48217 1.49122 1.49866 1.50385 1.51323 1.51586 1.52506 1.52803 1.53537 1.54324 1.54584 1.55212 1.55580 1.56029 1.56687 1.56988 1.58081 1.58173 1.58497 1.58667 1.59127 1.60216 1.61152 1.61657 1.62724 1.64001 1.64443 1.64923 1.65528 1.65799 1.66181 1.67235 1.67377 1.67984 1.68692 1.68950 1.69784 1.71696 1.73008 1.73611 1.74353 1.75133 1.76146 1.76410 1.76915 1.77809 1.78055 1.78749 1.79419 1.80805 1.81215 1.81758 1.83173 1.84020 1.84686 1.85128 1.85692 1.87489 1.89208 1.90248 1.91050 1.91157 1.92696 1.93490 1.93741 1.94311 1.95424 1.95928 1.96436 1.97537 1.98134 2.00080 2.00982 2.01166 2.01755 2.02781 2.03988 2.04754 2.05882 2.06641 2.07190 2.09108 2.09544 2.11378 2.12328 2.12900 2.13735 2.15318 2.16386 2.17979 2.19341 2.22833 2.25305 2.25620 2.26934 2.27950 2.28913 2.29158 2.31741 2.33221 2.33607 2.35054 2.35527 2.37661 2.38877 2.39211 2.41948 2.43696 2.46101 2.46244 2.47020 2.48070 2.48604 2.49161 2.49959 2.50866 2.51104 2.51756 2.52014 2.53148 2.55049 2.55257 2.55450 2.57118 2.57740 2.58503 2.59177 2.59563 2.59982 2.60594 2.61600 2.62536 2.63173 2.65273 2.66343 2.66493 2.68541 2.68785 2.69128 2.70248 2.70378 2.71490 2.72318 2.73404 2.73805 2.74931 2.75197 2.75922 2.76964 2.77885 2.79731 2.80609 2.80811 2.81575 2.83138 2.83526 2.85289 2.86333 2.87286 2.87979 2.89253 2.89604 2.90005 2.90724 2.92316 2.92387 2.93700 2.94189 2.95371 2.97186 2.98708 3.02628 3.03337 3.05863 3.06962 3.09463 3.10248 3.11561 3.12400 3.13640 3.15720 3.16390 3.21151 3.21806 3.22695 3.23574 3.29525 3.31414 3.34279 3.35532 3.36809 3.38078 3.39936 3.41473 3.44776 3.54063 3.54914 3.58222 3.62894 3.63822 3.69313 3.77173 3.77929 3.78530 3.79711 3.80350 3.81741 3.82430 3.83329 3.83602 3.83876 3.84527 3.85000 3.98420 3.99384 4.02610 4.04192 4.04828 4.10345 4.11519 4.16515 4.19386 4.20640 4.23652 4.28702 4.31905 4.35089 4.43424 4.83654 4.86254 5.08457 5.10324 5.12266 5.13586 5.16333 5.22768 5.35603 5.36929 5.51369 5.63294 5.71772 5.92532 7.26785 8.01510 14.00425 14.07365 14.10928 17.41002 17.41360 17.53655 23.61634 23.80297 23.81665 23.85558 23.86370 23.94002 23.95302 23.95863 23.96642 23.97489 23.98237 23.99339 24.04299 24.08492 24.17891 35.57139 49.91135 49.93325 49.97140 50.01876 163.39983 189.21727 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 36 37 38 39 40 41 42 43 44 45 46 S P O O O O N C 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 H H H H H H H H H H -0.234867 -0.109007 -0.016753 0.001838 0.117288 -0.225580 -0.164445 -0.076149 -0.446318 -0.537814 0.271977 0.742681 -0.171220 -0.189731 -0.006343 -0.133728 -0.720004 -0.372189 -0.308339 -0.493356 -0.257933 -0.534446 0.157858 0.357887 0.150394 0.140205 0.138007 0.137440 0.140099 0.154853 0.192222 0.159751 0.178952 0.176828 0.141859 0.135369 0.129368 0.153295 0.147137 0.152258 0.145472 0.147724 0.165119 0.143531 0.167631 0.151178 -0.00000 4.4389 -0.8492 0.3047 4.5297 -143.7899 -141.2974 -140.9388 1.2261 -4.3250 -1.8118 -1.7812 0.7113 1.0699 1.2261 -4.3250 -1.8118 108.6592 11.6012 39.2483 14.2310 -45.4636 24.8420 -12.7314 -8.9362 -19.6238 -20.6868 -6236.7055 -2841.1145 -2245.7376 -45.1349 -36.4761 -25.0730 -93.7700 -54.6354 0.7400 -1497.4200 -1341.0337 -843.4433 -39.5319 -4.7341 26.8702 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON35 ALCAMI 2024-09-17T00:00:00.000 0 Wavefunction Isofenphos CONF137 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1681.7147226 RMSD=2.300e-09 Dipole=-1.4431879,-0.9476329,-0.4416988 Quadrupole=0.1987694,-0.3526592,0.1538897,-0.5053423,-3.7237611,-0.3204478 PG=C01 [X(C15H24N1O4P1S1)] 0 2.7195771061 2.1969939543 1.0668658373 0 1.8373797663 0.7659692866 0.0834221597 0 0.3117157942 1.0869766169 -0.4775537449 0 2.5169337212 0.3824995733 -1.3293952184 0 -2.9268720571 -1.3020627661 -0.9249190219 0 -0.7250636152 -1.5880145988 -0.5665712063 0 1.593643821 -0.6414803325 0.8879544124 0 2.5395906172 -1.2699488116 1.8234919968 0 1.7434608348 -2.022740021 2.8910260334 0 3.5349695892 -2.1784185023 1.0929619697 0 -0.787430451 1.2936907642 0.3285541214 0 -1.8374255037 0.3611310373 0.3142781014 0 2.9811620454 1.3657730542 -2.2911832506 0 -3.0073940734 -2.593303641 -1.6113560886 0 -0.8997447227 2.475035651 1.0588488665 0 -3.0005222459 0.6474259405 1.0430298769 0 -1.7355324746 -0.9265780098 -0.4307343701 0 -2.0496405882 2.7238167046 1.8007003156 0 -3.1041961461 1.8108775342 1.7946434345 0 -4.2166597405 -2.4935255604 -2.5246290965 0 -3.1117395224 -3.706470538 -0.5777140259 0 1.8575404742 1.8286802347 -3.2031312332 0 3.0872158337 -0.4547523196 2.3037528396 0 0.9144050272 -1.2529185085 0.4345051126 0 1.0678345064 -1.3444403048 3.4161284928 0 2.4166598552 -2.4824083342 3.6194143638 0 1.1459107922 -2.8197310451 2.4353632083 0 4.2463480353 -2.6192039959 1.7975913831 0 3.008345995 -2.9920609603 0.5838710578 0 4.0931841708 -1.6147420364 0.3424201907 0 3.4363129734 2.2004950441 -1.7508156593 0 3.7604800717 0.8482545215 -2.8523111134 0 -2.0908791157 -2.7092677811 -2.1936784092 0 -0.078246784 3.1781813554 1.0360867355 0 -3.8170918827 -0.0622555357 1.0162939036 0 -2.1245000326 3.6399293757 2.3753690918 0 -4.0037790139 2.0086050241 2.3651393636 0 -4.1047150645 -1.6635628802 -3.22491661 0 -4.3272430783 -3.4186420182 -3.0958976885 0 -5.1276993931 -2.335653562 -1.9415731088 0 -3.1882298828 -4.6741365613 -1.0804938038 0 -4.0021939917 -3.5679229652 0.0415804521 0 -2.2291453412 -3.7219619202 0.0629726931 0 2.2583503925 2.5101208932 -3.9595969579 0 1.0839252771 2.3502571329 -2.6375981683 0 1.3982880224 0.9762983444 -3.7085806109 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C15H24NO4PS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=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 0 0 0 0 0 0 0 0 0 0 0 321.20356099999975 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;7;3;4;5;6;2;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7196,2.197,1.0669;1.8374,.766,.0834;.3117,1.087,-.4776;2.5169,.3825,-1.3294;-2.9269,-1.3021,-.9249;-.7251,-1.588,-.5666;1.5936,-.6415,.888;2.5396,-1.2699,1.8235;1.7435,-2.0227,2.891;3.535,-2.1784,1.093;-.7874,1.2937,.3286;-1.8374,.3611,.3143;2.9812,1.3658,-2.2912;-3.0074,-2.5933,-1.6114;-.8997,2.475,1.0588;-3.0005,.6474,1.043;-1.7355,-.9266,-.4307;-2.0496,2.7238,1.8007;-3.1042,1.8109,1.7946;-4.2167,-2.4935,-2.5246;-3.1117,-3.7065,-.5777;1.8575,1.8287,-3.2031;3.0872,-.4548,2.3038;.9144,-1.2529,.4345;1.0678,-1.3444,3.4161;2.4167,-2.4824,3.6194;1.1459,-2.8197,2.4354;4.2463,-2.6192,1.7976;3.0083,-2.9921,.5839;4.0932,-1.6147,.3424;3.4363,2.2005,-1.7508;3.7605,.8483,-2.8523;-2.0909,-2.7093,-2.1937;-.0782,3.1782,1.0361;-3.8171,-.0623,1.0163;-2.1245,3.6399,2.3754;-4.0038,2.0086,2.3651;-4.1047,-1.6636,-3.2249;-4.3272,-3.4186,-3.0959;-5.1277,-2.3357,-1.9416;-3.1882,-4.6741,-1.0805;-4.0022,-3.5679,.0416;-2.2291,-3.722,.063;2.2584,2.5101,-3.9596;1.0839,2.3503,-2.6376;1.3983,.9763,-3.7086; 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 Isofenphos CONF137 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 36 37 38 39 40 41 42 43 44 45 46 32 31 16 16 16 16 14 12 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 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 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 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 0 1 1 1 1 1 1 1 1 1 1 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 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 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 666 A 644 A 644 1012 666 92 92 2311.3866861181 46 46 46 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 -0.0523471693 0.000000 1.947631 0.000000 3.068414 1.656922 0.000000 3.012561 1.613969 2.466761 0.000000 6.934911 5.290709 4.049209 5.712825 0.000000 5.372146 3.539752 2.870264 3.869803 2.249031 0.000000 3.058868 1.639388 2.548630 2.611061 4.915073 2.896200 0.000000 3.553107 2.768737 3.976598 3.559747 6.118579 4.058514 1.471400 0.000000 4.699630 3.958328 4.802870 4.918881 6.073946 4.270548 2.437749 1.529754 0.000000 4.450818 3.545476 4.849607 3.669130 6.826071 4.609828 2.484543 1.532896 2.542985 0.000000 3.695966 2.688533 1.378645 3.807609 3.589755 3.018172 3.118867 4.458268 4.895956 5.596696 0.000000 4.970217 3.704238 2.402636 4.654306 2.342801 2.410895 3.620300 4.908810 5.014501 5.993187 1.404408 0.000000 3.469272 2.703101 3.239278 1.451679 6.624869 5.043338 4.007641 4.906380 6.314208 4.931575 4.590262 5.569248 0.000000 7.932088 6.134234 5.083941 6.281171 1.464576 2.703926 5.587998 6.657213 6.570206 7.091402 4.878546 3.715586 7.211051 0.000000 3.629995 3.371085 2.398933 4.664344 4.723458 4.379598 3.994855 5.141849 5.529321 6.428257 1.393385 2.429449 5.245438 6.104117 0.000000 5.926320 4.933578 3.671008 6.011731 2.771056 3.572915 4.774064 5.914245 5.748935 7.120431 2.413692 1.402083 6.885750 4.189050 2.784542 0.000000 5.643360 3.986825 2.871902 4.539245 1.343316 1.215318 3.592163 4.845216 4.933463 5.627339 2.530812 1.491181 5.564472 2.406133 3.806360 2.499934 0.000000 4.854018 4.678797 3.666837 6.011062 4.940267 5.094150 5.043000 6.083726 6.173024 7.464628 2.409491 2.799423 6.625464 6.389929 1.390862 2.406167 4.289912 0.000000 5.881758 5.332850 4.165977 6.587639 4.137374 4.773686 5.376416 6.429981 6.276819 7.777234 2.790036 2.428570 7.343275 5.568394 2.417045 1.388989 3.784073 1.394841 0.000000 9.111048 7.353750 6.125088 7.418988 2.375333 4.104289 6.988235 8.127128 8.066846 8.560024 5.851775 4.676453 8.170515 1.518666 6.966336 4.906400 3.604957 7.115132 6.198514 0.000000 8.459302 6.703253 5.891283 6.997618 2.436371 3.191270 5.803704 6.606055 6.200006 7.021741 5.587965 4.354872 8.110924 1.522644 6.766260 4.647106 3.105375 6.937831 6.005769 2.546088 0.000000 4.371686 3.454156 3.220011 2.457056 6.154868 5.029423 4.786263 5.944210 7.210077 6.109585 4.444647 5.308356 1.519361 6.764265 5.117116 6.559422 5.309219 6.411370 7.042507 7.485836 7.888248 0.000000 2.949035 2.825265 4.220900 3.771734 6.878336 4.904744 2.066424 1.093201 2.146894 2.153491 4.687360 5.373618 4.943581 7.552864 5.101892 6.313856 5.564076 6.061655 6.612553 8.989798 7.569912 6.087030 0.000000 3.944670 2.247454 2.582672 2.890335 4.075029 1.949949 1.020215 2.137944 2.704525 2.856129 3.064749 3.192520 4.307947 4.621979 4.192683 4.394117 2.806654 5.144558 5.233161 6.051728 4.822276 4.859851 2.975275 0.000000 4.559501 4.019075 4.652340 5.253780 5.899506 4.374438 2.676246 2.169817 1.091922 3.489897 4.464847 4.579409 6.601476 6.591111 4.900666 5.113771 4.778266 5.373916 5.476412 8.033609 6.244902 7.382881 2.471199 2.986971 0.000000 5.338920 4.836400 5.827216 5.719132 7.113193 5.309693 3.395180 2.170370 1.093180 2.779566 5.945997 6.091542 7.075474 7.536154 6.490862 6.766054 6.005415 7.096502 7.227859 9.041588 7.048221 8.089822 2.508386 3.729888 1.776408 0.000000 5.432931 4.343616 4.944020 5.129073 5.493849 3.745568 2.709191 2.172223 1.095395 2.814414 5.009660 4.849452 6.574712 5.803202 5.840724 5.581458 4.483443 6.430029 6.317948 7.311983 5.290796 7.342123 3.062533 2.551848 1.773268 1.769341 0.000000 5.104973 4.494541 5.864588 4.666813 7.784729 5.600674 3.431570 2.175817 2.795678 1.094008 6.542763 6.935050 5.847975 8.014884 7.278687 7.984821 6.604038 8.257563 8.582315 9.503677 7.808052 7.106145 2.506918 3.850530 3.787827 2.585635 3.171699 0.000000 5.219479 3.967922 5.003697 3.910209 6.352901 4.151290 2.760268 2.173031 2.804012 1.094769 5.730687 5.898990 5.220861 6.416164 6.737056 7.040113 5.272573 7.728852 7.867487 7.881118 6.270176 6.237410 3.066292 2.726081 3.808139 3.134384 2.631803 1.773355 0.000000 4.115938 3.289912 4.719231 3.044422 7.140386 4.903314 2.737252 2.173962 3.490423 1.092084 5.681511 6.251160 4.129883 7.429202 6.493758 7.478565 5.919905 7.660546 8.102228 8.834350 7.558631 5.424592 2.490858 3.200630 4.321283 3.781834 3.810358 1.774803 1.769797 0.000000 2.907413 2.824691 3.553059 2.080375 7.310276 5.750852 4.293642 5.061992 6.499858 5.222230 4.794380 5.954846 1.093581 8.032516 5.174068 7.186824 6.186209 6.556128 7.449855 9.011138 8.896370 2.177152 4.859191 4.802261 6.698774 7.197822 6.926233 6.039607 5.709339 4.401040 0.000000 4.273468 3.510501 4.194095 2.020546 7.284187 5.592863 4.572097 5.276409 6.730297 4.977628 5.567747 6.449893 1.090883 7.693401 6.297721 7.805457 6.262605 7.676311 8.345335 8.655035 8.552585 2.169214 5.360607 4.828896 7.166002 7.401513 6.946193 5.820733 5.207790 4.047635 1.773959 0.000000 7.605461 5.717839 4.809264 5.615866 2.070956 2.402111 5.229523 6.296868 6.405287 6.537123 4.907577 3.972585 6.507001 1.092038 6.234961 4.750908 2.532237 6.743528 6.112711 2.162179 2.155901 6.099343 7.219584 4.249710 6.581045 7.359444 5.649517 7.489913 5.813506 6.772918 7.406197 6.879547 0.000000 2.965045 3.224277 2.610807 4.488463 5.659752 5.069863 4.172167 5.221010 5.814551 6.461558 2.134209 3.398748 4.869860 6.992775 1.081569 3.865807 4.663390 2.162747 3.406068 7.872320 7.694470 4.851741 4.982503 4.580601 5.237577 6.703761 6.279450 7.272667 6.914003 6.391723 4.590733 5.940035 7.010287 0.000000 6.916271 5.790445 4.538653 6.769043 2.469397 3.793948 5.443164 6.520545 6.186911 7.650937 3.389753 2.142700 7.693824 3.737159 3.866597 1.082196 2.678401 3.391368 2.150041 4.313799 4.039639 7.319880 7.034278 4.913575 5.591575 7.175865 5.852250 8.495144 7.440252 8.089301 8.086335 8.556561 4.504487 4.947705 0.000000 5.221047 5.404550 4.537828 6.773406 5.996581 6.159938 5.862377 6.794499 6.876980 8.217502 3.388516 3.883430 7.281228 7.451622 2.142482 3.390814 5.373872 1.084025 2.154641 8.124431 7.979031 7.089213 6.628237 6.077981 6.009835 7.723523 7.240608 8.949764 8.575481 8.390712 7.072483 8.351951 7.822380 2.488783 4.291634 0.000000 6.850148 6.392927 5.249171 7.668996 4.790066 5.681600 6.366802 7.338800 7.039820 8.716784 3.873458 3.407828 8.419262 6.163024 3.399850 2.146464 4.645121 2.156102 1.083426 6.650138 6.489854 8.086599 7.506937 6.209140 6.169988 7.935014 7.059537 9.476462 8.794855 9.098398 8.504874 9.426130 6.833764 4.306285 2.478447 2.488577 0.000000 8.938359 7.221927 5.883735 7.185096 2.609212 4.300529 7.101525 8.353931 8.469647 8.790559 5.690069 4.665392 7.762628 2.161506 6.763910 4.977477 3.736794 6.980634 6.186175 1.091683 3.488145 6.909756 9.151572 6.225075 8.423811 9.489136 7.806700 9.791787 8.177249 8.940572 8.600641 8.264947 2.492486 7.603360 4.542552 7.963133 6.689075 0.000000 9.925807 8.100717 6.976838 8.025706 3.339775 4.767010 7.657715 8.716116 8.639748 8.994392 6.816394 5.667025 8.772171 2.151058 7.984053 5.951791 4.475538 8.178872 7.263684 1.092894 2.810968 8.111562 9.639246 6.680492 8.707219 9.563063 7.804419 9.904131 8.217879 9.272523 9.677642 9.147514 2.513670 8.868221 5.332514 9.198384 7.706008 1.773828 0.000000 9.548578 7.888789 6.591281 8.136555 2.635439 4.672558 7.486849 8.608065 8.406234 9.180139 6.096192 4.815331 8.920562 2.161278 7.072543 4.725622 3.971766 7.005519 5.936969 1.093102 2.793447 8.229628 9.436388 6.582180 8.250582 9.373552 7.664861 10.096263 8.544236 9.526858 9.693056 9.485065 3.070085 8.047721 3.954113 7.960075 6.219610 1.773464 1.773713 0.000000 9.312667 7.497080 6.767834 7.627609 3.385763 3.981891 6.557699 7.268394 6.864725 7.493593 6.585151 5.396664 8.718238 2.155083 7.805422 5.732680 4.071451 8.020435 7.094285 2.810384 1.093168 8.500118 8.284778 5.552618 7.029977 7.635941 5.880888 8.232805 6.633027 8.025183 9.570499 9.051006 2.510790 8.706940 5.105040 9.066322 7.562840 3.808155 2.633528 3.157769 0.000000 8.914465 7.272207 6.367685 7.744962 2.687854 3.876786 6.371328 7.158969 6.596930 7.735952 5.835439 4.494224 8.862867 2.161414 6.868579 4.446956 3.512483 6.818574 5.728100 2.790297 1.093449 8.601626 8.066535 5.448539 6.483567 7.428386 5.726515 8.486583 7.055024 8.333101 9.582208 9.388096 3.063788 7.867422 3.643355 7.805475 6.041241 3.782473 3.157802 2.591939 1.773498 0.000000 7.780212 6.056284 5.465714 6.427329 2.705303 2.685576 4.978321 5.643814 5.163995 6.055446 5.225500 4.109531 7.653391 2.164005 6.415750 4.543906 2.881245 6.678322 5.863166 3.486395 1.090730 7.627455 6.630192 4.014489 5.269377 5.980659 4.222945 6.793894 5.313700 6.670106 8.394209 8.078451 2.477325 7.292825 4.101688 7.717226 6.425628 4.308710 3.804271 3.787040 1.770309 1.779856 0.000000 5.057283 4.423266 4.235487 3.392875 7.115374 6.099844 5.820067 6.914632 8.230612 7.010029 5.398585 6.297583 2.148393 7.699821 5.929553 7.493440 6.341520 7.196213 7.896653 8.307910 8.883750 1.094189 6.979043 5.939258 8.406920 9.076994 8.398831 7.962872 7.174929 6.236061 2.522336 2.498855 7.019707 5.555434 8.263632 7.785733 8.914487 7.645129 8.903159 9.061329 9.464039 9.599294 8.669345 0.000000 4.052394 3.237532 2.618774 2.763508 5.688515 4.803288 4.651863 5.926734 7.079815 6.358742 3.662836 4.604833 2.165345 6.498528 4.196932 5.755812 4.853580 5.445849 6.121769 7.181309 7.650534 1.091032 6.024799 4.738083 7.092154 8.017546 7.243449 7.373423 6.528524 5.801497 2.518440 3.076696 5.989594 3.941074 6.571995 6.089917 7.143448 6.586174 7.922814 7.811945 8.367675 8.250543 7.425723 1.775531 0.000000 5.103018 3.823130 3.410634 2.695271 5.625541 4.577832 4.876834 6.078818 7.257285 6.129638 4.601800 5.199199 2.160138 6.045696 5.500505 6.483478 4.917931 6.730097 7.159215 6.705897 7.216024 1.092221 6.406913 4.729557 7.500434 8.166960 7.226450 7.166381 6.063440 5.512401 3.079780 2.515858 5.296472 5.435100 7.113594 7.517939 8.193782 6.122568 7.243796 7.528602 7.737597 7.992425 7.032534 1.776324 1.770195 0.000000 C15H24NO4PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.20356099999975 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;7;3;4;5;6;2;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4655,1.0743,-.3494;-1.9594,-.012,.2377;-.6085,.8071,.7374;-2.2113,-.866,1.5839;3.3276,-.089,.4207;1.3794,-1.186,.177;-1.3196,-1.044,-.8637;-2.0825,-1.8408,-1.8374;-1.2332,-2.0162,-3.0975;-2.5249,-3.1831,-1.2437;.1871,1.574,-.087;1.5039,1.1631,-.3506;-2.8639,-.3308,2.765;4.0047,-1.3283,.8088;-.279,2.8006,-.5557;2.3389,2.0149,-1.0875;2.0227,-.1571,.109;.5564,3.6155,-1.3123;1.8686,3.2255,-1.5802;5.2075,-.895,1.6285;4.3688,-2.1154,-.4428;-1.8792,.3938,3.667;-2.9691,-1.2536,-2.0906;-.3959,-1.3901,-.6033;-.9612,-1.045,-3.5159;-1.781,-2.5842,-3.8541;-.312,-2.5627,-2.8682;-3.1111,-3.7536,-1.9702;-1.6535,-3.7823,-.9605;-3.1339,-3.0283,-.3505;-3.6832,.3216,2.4504;-3.2866,-1.2059,3.2604;3.3057,-1.9024,1.4206;-1.2938,3.0928,-.322;3.3594,1.7068,-1.274;.1826,4.5631,-1.683;2.5225,3.8641,-2.1618;4.894,-.3106,2.4956;5.753,-1.7744,1.9799;5.8852,-.2854,1.0252;4.8891,-3.0356,-.1645;5.0297,-1.5255,-1.0838;3.4729,-2.3844,-1.0036;-2.3895,.7177,4.5792;-1.4639,1.271,3.1686;-1.0547,-.267,3.9435; 0.2903882 0.1664428 0.1533571 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= 644 RedAO= T EigKep= 2.61D-06 NBF= 644 NBsUse= 642 1.00D-06 EigRej= 9.30D-07 NBFU= 642 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= 660 660 660 660 660 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1681.71472263788 -1681.71472264 1 1.676664919392e+03 -8.579704889781e+03 2.909990908802e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414677628 LenY= 1414233406 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 4.0543 305.81 0.0034 0.000 92 93 0.70277 -1681.56573030 2 Singlet-A 4.2370 292.62 0.0027 0.000 91 93 0.70332 3 Singlet-A 4.7116 263.15 0.0408 0.000 88 93 -0.11348 88 94 -0.20968 90 93 0.63945 92 94 -0.13584 4 Singlet-A 4.9195 252.03 0.0327 0.000 90 93 0.12582 92 94 0.68905 5 Singlet-A 4.9867 248.63 0.0124 0.000 87 93 -0.31165 89 93 0.61159 6 Singlet-A 5.0733 244.39 0.0095 0.000 88 93 0.10561 89 93 0.13694 91 94 0.67639 7 Singlet-A 5.0907 243.55 0.0138 0.000 87 93 0.46054 88 93 0.37168 89 93 0.29953 91 94 -0.17486 8 Singlet-A 5.3943 229.84 0.1086 0.000 87 93 -0.37560 88 93 0.47039 89 93 -0.10001 90 93 0.14348 90 94 0.29684 9 Singlet-A 5.6002 221.39 0.0130 0.000 92 95 0.59512 92 96 0.33866 10 Singlet-A 5.7875 214.23 0.0237 0.000 91 95 0.58265 91 96 0.35291 PT28908.500S 2024-09-17T21:16:26.000 -88.79464 -77.18388 -19.17796 -19.16152 -19.14546 -19.12625 -14.31185 -10.32134 -10.25908 -10.24680 -10.22757 -10.21051 -10.20568 -10.19625 -10.19423 -10.18829 -10.18598 -10.17676 -10.17570 -10.16170 -10.16004 -10.15613 -7.88268 -6.66495 -5.84710 -5.83944 -5.83904 -4.82788 -4.82656 -4.82480 -1.12224 -1.08593 -1.04098 -1.03450 -0.91576 -0.87659 -0.81711 -0.78745 -0.77705 -0.75941 -0.75696 -0.71702 -0.71061 -0.68871 -0.67610 -0.65186 -0.63504 -0.62134 -0.60050 -0.57625 -0.57167 -0.54949 -0.53607 -0.51897 -0.50155 -0.49947 -0.48491 -0.48087 -0.47406 -0.46735 -0.45991 -0.45340 -0.44690 -0.43973 -0.42930 -0.42615 -0.41940 -0.41433 -0.41216 -0.40588 -0.39814 -0.38965 -0.38864 -0.38522 -0.38210 -0.38013 -0.37361 -0.37058 -0.36413 -0.35347 -0.35220 -0.34041 -0.33626 -0.32532 -0.31975 -0.31425 -0.29605 -0.27475 -0.26913 -0.25960 -0.23744 -0.23092 -0.05952 -0.02620 -0.00596 0.00635 0.00705 0.01141 0.01879 0.02173 0.02401 0.02617 0.02796 0.03547 0.03674 0.03871 0.04262 0.04461 0.04686 0.05241 0.05543 0.05672 0.05972 0.06219 0.06659 0.06774 0.07048 0.07227 0.07834 0.08117 0.08222 0.08308 0.09050 0.09216 0.09294 0.09927 0.10098 0.10435 0.10842 0.11088 0.11296 0.11378 0.11967 0.12170 0.12546 0.12809 0.12891 0.13176 0.13320 0.13544 0.13930 0.13944 0.14440 0.14555 0.14978 0.15369 0.15577 0.16200 0.16420 0.16596 0.16917 0.17202 0.17603 0.18148 0.18375 0.18563 0.19004 0.19243 0.19540 0.19640 0.20162 0.20339 0.20487 0.20871 0.21049 0.21337 0.21581 0.21722 0.22286 0.22434 0.22657 0.23199 0.23478 0.23601 0.23850 0.24263 0.24506 0.24543 0.24924 0.25183 0.25223 0.25870 0.25960 0.26436 0.26529 0.26796 0.27070 0.27216 0.27372 0.27968 0.28158 0.28465 0.28782 0.29320 0.29407 0.30180 0.30640 0.30798 0.30940 0.31445 0.32022 0.32672 0.33234 0.33675 0.33727 0.34494 0.34840 0.35040 0.35256 0.35606 0.36277 0.36794 0.37350 0.38237 0.38582 0.38910 0.39033 0.39648 0.39765 0.40083 0.40519 0.40576 0.41914 0.42205 0.42661 0.43044 0.43888 0.44326 0.44681 0.45418 0.45882 0.46592 0.47143 0.47377 0.47968 0.48477 0.49578 0.50253 0.50710 0.51284 0.51618 0.52027 0.53026 0.53785 0.54077 0.54959 0.55459 0.55739 0.56360 0.56664 0.57135 0.57344 0.58127 0.58464 0.58960 0.59389 0.60492 0.60977 0.61774 0.62556 0.62990 0.63533 0.64293 0.64572 0.65070 0.65824 0.66024 0.66542 0.66961 0.67337 0.67913 0.68298 0.69112 0.69458 0.69627 0.70469 0.70841 0.71033 0.71062 0.71543 0.72220 0.72413 0.72751 0.73400 0.73737 0.74045 0.74738 0.75288 0.75520 0.76303 0.76495 0.77491 0.78475 0.78733 0.79827 0.80155 0.80971 0.81054 0.81790 0.83235 0.83612 0.84200 0.84755 0.86176 0.86567 0.87887 0.88169 0.88702 0.89689 0.90143 0.90940 0.92388 0.93227 0.93975 0.94895 0.95435 0.96008 0.96492 0.96565 0.98414 0.99330 1.00594 1.00989 1.01836 1.02001 1.02557 1.04218 1.04788 1.05697 1.06221 1.07702 1.09479 1.11347 1.11499 1.12973 1.13528 1.14497 1.14832 1.16325 1.17482 1.17874 1.18935 1.19880 1.20972 1.21659 1.23725 1.24044 1.25579 1.26352 1.26919 1.27951 1.29496 1.30212 1.31306 1.32712 1.34029 1.34113 1.36906 1.38358 1.39400 1.40057 1.41280 1.42039 1.43868 1.44386 1.44677 1.44890 1.46282 1.46845 1.47323 1.48217 1.49122 1.49866 1.50385 1.51323 1.51586 1.52506 1.52803 1.53537 1.54324 1.54584 1.55212 1.55580 1.56029 1.56687 1.56988 1.58081 1.58173 1.58497 1.58667 1.59127 1.60216 1.61152 1.61657 1.62724 1.64001 1.64443 1.64923 1.65528 1.65799 1.66181 1.67235 1.67377 1.67984 1.68692 1.68950 1.69784 1.71696 1.73008 1.73611 1.74353 1.75133 1.76146 1.76410 1.76915 1.77809 1.78055 1.78749 1.79419 1.80805 1.81215 1.81758 1.83173 1.84020 1.84686 1.85128 1.85692 1.87489 1.89208 1.90248 1.91050 1.91157 1.92696 1.93490 1.93741 1.94311 1.95424 1.95928 1.96436 1.97537 1.98134 2.00080 2.00982 2.01166 2.01755 2.02781 2.03988 2.04754 2.05882 2.06641 2.07190 2.09108 2.09544 2.11378 2.12328 2.12900 2.13735 2.15318 2.16386 2.17979 2.19341 2.22833 2.25305 2.25620 2.26934 2.27950 2.28913 2.29158 2.31741 2.33221 2.33607 2.35054 2.35527 2.37661 2.38877 2.39211 2.41948 2.43696 2.46101 2.46244 2.47020 2.48070 2.48604 2.49161 2.49959 2.50866 2.51104 2.51756 2.52014 2.53148 2.55049 2.55257 2.55450 2.57118 2.57740 2.58503 2.59177 2.59563 2.59982 2.60594 2.61600 2.62536 2.63173 2.65273 2.66343 2.66493 2.68541 2.68785 2.69128 2.70248 2.70378 2.71490 2.72318 2.73404 2.73805 2.74931 2.75197 2.75922 2.76964 2.77885 2.79731 2.80609 2.80811 2.81575 2.83138 2.83526 2.85289 2.86333 2.87286 2.87979 2.89253 2.89604 2.90005 2.90724 2.92316 2.92387 2.93700 2.94189 2.95371 2.97186 2.98708 3.02628 3.03337 3.05863 3.06962 3.09463 3.10248 3.11561 3.12400 3.13640 3.15720 3.16390 3.21151 3.21806 3.22695 3.23574 3.29525 3.31414 3.34279 3.35532 3.36809 3.38078 3.39936 3.41473 3.44776 3.54063 3.54914 3.58222 3.62894 3.63822 3.69313 3.77173 3.77929 3.78530 3.79711 3.80350 3.81741 3.82430 3.83329 3.83602 3.83876 3.84527 3.85000 3.98420 3.99384 4.02610 4.04192 4.04828 4.10345 4.11519 4.16515 4.19386 4.20640 4.23652 4.28702 4.31905 4.35089 4.43424 4.83654 4.86254 5.08457 5.10324 5.12266 5.13586 5.16333 5.22768 5.35603 5.36929 5.51369 5.63294 5.71772 5.92532 7.26785 8.01510 14.00425 14.07365 14.10928 17.41002 17.41360 17.53655 23.61634 23.80297 23.81665 23.85558 23.86370 23.94002 23.95302 23.95863 23.96642 23.97489 23.98237 23.99339 24.04299 24.08492 24.17891 35.57139 49.91135 49.93325 49.97140 50.01876 163.39983 189.21727 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 36 37 38 39 40 41 42 43 44 45 46 S P O O O O N C 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 H H H H H H H H H H -0.234867 -0.109007 -0.016753 0.001838 0.117288 -0.225580 -0.164445 -0.076149 -0.446318 -0.537814 0.271977 0.742681 -0.171220 -0.189731 -0.006343 -0.133728 -0.720004 -0.372189 -0.308339 -0.493356 -0.257933 -0.534446 0.157858 0.357887 0.150394 0.140205 0.138007 0.137440 0.140099 0.154853 0.192222 0.159751 0.178952 0.176828 0.141859 0.135369 0.129368 0.153295 0.147137 0.152258 0.145472 0.147724 0.165119 0.143531 0.167631 0.151178 -0.00000 4.4389 -0.8492 0.3047 4.5297 -143.7899 -141.2974 -140.9388 1.2261 -4.3250 -1.8118 -1.7812 0.7113 1.0699 1.2261 -4.3250 -1.8118 108.6592 11.6012 39.2483 14.2310 -45.4636 24.8420 -12.7314 -8.9362 -19.6238 -20.6868 -6236.7055 -2841.1145 -2245.7376 -45.1349 -36.4761 -25.0730 -93.7700 -54.6354 0.7400 -1497.4200 -1341.0337 -843.4433 -39.5319 -4.7341 26.8702 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON35 ALCAMI 2024-09-17T00:00:00.000 0 Electronic spectrum IsofenphosCONF137 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1681.7147226 RMSD=1.625e-09 PG=C01 [X(C15H24N1O4P1S1)] 0 2.7195771061 2.1969939543 1.0668658373 0 1.8373797663 0.7659692866 0.0834221597 0 0.3117157942 1.0869766169 -0.4775537449 0 2.5169337212 0.3824995733 -1.3293952184 0 -2.9268720571 -1.3020627661 -0.9249190219 0 -0.7250636152 -1.5880145988 -0.5665712063 0 1.593643821 -0.6414803325 0.8879544124 0 2.5395906172 -1.2699488116 1.8234919968 0 1.7434608348 -2.022740021 2.8910260334 0 3.5349695892 -2.1784185023 1.0929619697 0 -0.787430451 1.2936907642 0.3285541214 0 -1.8374255037 0.3611310373 0.3142781014 0 2.9811620454 1.3657730542 -2.2911832506 0 -3.0073940734 -2.593303641 -1.6113560886 0 -0.8997447227 2.475035651 1.0588488665 0 -3.0005222459 0.6474259405 1.0430298769 0 -1.7355324746 -0.9265780098 -0.4307343701 0 -2.0496405882 2.7238167046 1.8007003156 0 -3.1041961461 1.8108775342 1.7946434345 0 -4.2166597405 -2.4935255604 -2.5246290965 0 -3.1117395224 -3.706470538 -0.5777140259 0 1.8575404742 1.8286802347 -3.2031312332 0 3.0872158337 -0.4547523196 2.3037528396 0 0.9144050272 -1.2529185085 0.4345051126 0 1.0678345064 -1.3444403048 3.4161284928 0 2.4166598552 -2.4824083342 3.6194143638 0 1.1459107922 -2.8197310451 2.4353632083 0 4.2463480353 -2.6192039959 1.7975913831 0 3.008345995 -2.9920609603 0.5838710578 0 4.0931841708 -1.6147420364 0.3424201907 0 3.4363129734 2.2004950441 -1.7508156593 0 3.7604800717 0.8482545215 -2.8523111134 0 -2.0908791157 -2.7092677811 -2.1936784092 0 -0.078246784 3.1781813554 1.0360867355 0 -3.8170918827 -0.0622555357 1.0162939036 0 -2.1245000326 3.6399293757 2.3753690918 0 -4.0037790139 2.0086050241 2.3651393636 0 -4.1047150645 -1.6635628802 -3.22491661 0 -4.3272430783 -3.4186420182 -3.0958976885 0 -5.1276993931 -2.335653562 -1.9415731088 0 -3.1882298828 -4.6741365613 -1.0804938038 0 -4.0021939917 -3.5679229652 0.0415804521 0 -2.2291453412 -3.7219619202 0.0629726931 0 2.2583503925 2.5101208932 -3.9595969579 0 1.0839252771 2.3502571329 -2.6375981683 0 1.3982880224 0.9762983444 -3.7085806109 Gaussian 16 17-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C15H24NO4PS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=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 0 0 0 0 0 0 0 0 0 0 0 321.20356099999975 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;7;3;4;5;6;2;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7196,2.197,1.0669;1.8374,.766,.0834;.3117,1.087,-.4776;2.5169,.3825,-1.3294;-2.9269,-1.3021,-.9249;-.7251,-1.588,-.5666;1.5936,-.6415,.888;2.5396,-1.2699,1.8235;1.7435,-2.0227,2.891;3.535,-2.1784,1.093;-.7874,1.2937,.3286;-1.8374,.3611,.3143;2.9812,1.3658,-2.2912;-3.0074,-2.5933,-1.6114;-.8997,2.475,1.0588;-3.0005,.6474,1.043;-1.7355,-.9266,-.4307;-2.0496,2.7238,1.8007;-3.1042,1.8109,1.7946;-4.2167,-2.4935,-2.5246;-3.1117,-3.7065,-.5777;1.8575,1.8287,-3.2031;3.0872,-.4548,2.3038;.9144,-1.2529,.4345;1.0678,-1.3444,3.4161;2.4167,-2.4824,3.6194;1.1459,-2.8197,2.4354;4.2463,-2.6192,1.7976;3.0083,-2.9921,.5839;4.0932,-1.6147,.3424;3.4363,2.2005,-1.7508;3.7605,.8483,-2.8523;-2.0909,-2.7093,-2.1937;-.0782,3.1782,1.0361;-3.8171,-.0623,1.0163;-2.1245,3.6399,2.3754;-4.0038,2.0086,2.3651;-4.1047,-1.6636,-3.2249;-4.3272,-3.4186,-3.0959;-5.1277,-2.3357,-1.9416;-3.1882,-4.6741,-1.0805;-4.0022,-3.5679,.0416;-2.2291,-3.722,.063;2.2584,2.5101,-3.9596;1.0839,2.3503,-2.6376;1.3983,.9763,-3.7086; 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 Isofenphos CONF137 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 36 37 38 39 40 41 42 43 44 45 46 32 31 16 16 16 16 14 12 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 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 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 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 0 1 1 1 1 1 1 1 1 1 1 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 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 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 1222 A 1090 A 1090 1568 1222 92 92 2311.3866861181 46 46 46 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 -0.0523471693 0.000000 1.947631 0.000000 3.068414 1.656922 0.000000 3.012561 1.613969 2.466761 0.000000 6.934911 5.290709 4.049209 5.712825 0.000000 5.372146 3.539752 2.870264 3.869803 2.249031 0.000000 3.058868 1.639388 2.548630 2.611061 4.915073 2.896200 0.000000 3.553107 2.768737 3.976598 3.559747 6.118579 4.058514 1.471400 0.000000 4.699630 3.958328 4.802870 4.918881 6.073946 4.270548 2.437749 1.529754 0.000000 4.450818 3.545476 4.849607 3.669130 6.826071 4.609828 2.484543 1.532896 2.542985 0.000000 3.695966 2.688533 1.378645 3.807609 3.589755 3.018172 3.118867 4.458268 4.895956 5.596696 0.000000 4.970217 3.704238 2.402636 4.654306 2.342801 2.410895 3.620300 4.908810 5.014501 5.993187 1.404408 0.000000 3.469272 2.703101 3.239278 1.451679 6.624869 5.043338 4.007641 4.906380 6.314208 4.931575 4.590262 5.569248 0.000000 7.932088 6.134234 5.083941 6.281171 1.464576 2.703926 5.587998 6.657213 6.570206 7.091402 4.878546 3.715586 7.211051 0.000000 3.629995 3.371085 2.398933 4.664344 4.723458 4.379598 3.994855 5.141849 5.529321 6.428257 1.393385 2.429449 5.245438 6.104117 0.000000 5.926320 4.933578 3.671008 6.011731 2.771056 3.572915 4.774064 5.914245 5.748935 7.120431 2.413692 1.402083 6.885750 4.189050 2.784542 0.000000 5.643360 3.986825 2.871902 4.539245 1.343316 1.215318 3.592163 4.845216 4.933463 5.627339 2.530812 1.491181 5.564472 2.406133 3.806360 2.499934 0.000000 4.854018 4.678797 3.666837 6.011062 4.940267 5.094150 5.043000 6.083726 6.173024 7.464628 2.409491 2.799423 6.625464 6.389929 1.390862 2.406167 4.289912 0.000000 5.881758 5.332850 4.165977 6.587639 4.137374 4.773686 5.376416 6.429981 6.276819 7.777234 2.790036 2.428570 7.343275 5.568394 2.417045 1.388989 3.784073 1.394841 0.000000 9.111048 7.353750 6.125088 7.418988 2.375333 4.104289 6.988235 8.127128 8.066846 8.560024 5.851775 4.676453 8.170515 1.518666 6.966336 4.906400 3.604957 7.115132 6.198514 0.000000 8.459302 6.703253 5.891283 6.997618 2.436371 3.191270 5.803704 6.606055 6.200006 7.021741 5.587965 4.354872 8.110924 1.522644 6.766260 4.647106 3.105375 6.937831 6.005769 2.546088 0.000000 4.371686 3.454156 3.220011 2.457056 6.154868 5.029423 4.786263 5.944210 7.210077 6.109585 4.444647 5.308356 1.519361 6.764265 5.117116 6.559422 5.309219 6.411370 7.042507 7.485836 7.888248 0.000000 2.949035 2.825265 4.220900 3.771734 6.878336 4.904744 2.066424 1.093201 2.146894 2.153491 4.687360 5.373618 4.943581 7.552864 5.101892 6.313856 5.564076 6.061655 6.612553 8.989798 7.569912 6.087030 0.000000 3.944670 2.247454 2.582672 2.890335 4.075029 1.949949 1.020215 2.137944 2.704525 2.856129 3.064749 3.192520 4.307947 4.621979 4.192683 4.394117 2.806654 5.144558 5.233161 6.051728 4.822276 4.859851 2.975275 0.000000 4.559501 4.019075 4.652340 5.253780 5.899506 4.374438 2.676246 2.169817 1.091922 3.489897 4.464847 4.579409 6.601476 6.591111 4.900666 5.113771 4.778266 5.373916 5.476412 8.033609 6.244902 7.382881 2.471199 2.986971 0.000000 5.338920 4.836400 5.827216 5.719132 7.113193 5.309693 3.395180 2.170370 1.093180 2.779566 5.945997 6.091542 7.075474 7.536154 6.490862 6.766054 6.005415 7.096502 7.227859 9.041588 7.048221 8.089822 2.508386 3.729888 1.776408 0.000000 5.432931 4.343616 4.944020 5.129073 5.493849 3.745568 2.709191 2.172223 1.095395 2.814414 5.009660 4.849452 6.574712 5.803202 5.840724 5.581458 4.483443 6.430029 6.317948 7.311983 5.290796 7.342123 3.062533 2.551848 1.773268 1.769341 0.000000 5.104973 4.494541 5.864588 4.666813 7.784729 5.600674 3.431570 2.175817 2.795678 1.094008 6.542763 6.935050 5.847975 8.014884 7.278687 7.984821 6.604038 8.257563 8.582315 9.503677 7.808052 7.106145 2.506918 3.850530 3.787827 2.585635 3.171699 0.000000 5.219479 3.967922 5.003697 3.910209 6.352901 4.151290 2.760268 2.173031 2.804012 1.094769 5.730687 5.898990 5.220861 6.416164 6.737056 7.040113 5.272573 7.728852 7.867487 7.881118 6.270176 6.237410 3.066292 2.726081 3.808139 3.134384 2.631803 1.773355 0.000000 4.115938 3.289912 4.719231 3.044422 7.140386 4.903314 2.737252 2.173962 3.490423 1.092084 5.681511 6.251160 4.129883 7.429202 6.493758 7.478565 5.919905 7.660546 8.102228 8.834350 7.558631 5.424592 2.490858 3.200630 4.321283 3.781834 3.810358 1.774803 1.769797 0.000000 2.907413 2.824691 3.553059 2.080375 7.310276 5.750852 4.293642 5.061992 6.499858 5.222230 4.794380 5.954846 1.093581 8.032516 5.174068 7.186824 6.186209 6.556128 7.449855 9.011138 8.896370 2.177152 4.859191 4.802261 6.698774 7.197822 6.926233 6.039607 5.709339 4.401040 0.000000 4.273468 3.510501 4.194095 2.020546 7.284187 5.592863 4.572097 5.276409 6.730297 4.977628 5.567747 6.449893 1.090883 7.693401 6.297721 7.805457 6.262605 7.676311 8.345335 8.655035 8.552585 2.169214 5.360607 4.828896 7.166002 7.401513 6.946193 5.820733 5.207790 4.047635 1.773959 0.000000 7.605461 5.717839 4.809264 5.615866 2.070956 2.402111 5.229523 6.296868 6.405287 6.537123 4.907577 3.972585 6.507001 1.092038 6.234961 4.750908 2.532237 6.743528 6.112711 2.162179 2.155901 6.099343 7.219584 4.249710 6.581045 7.359444 5.649517 7.489913 5.813506 6.772918 7.406197 6.879547 0.000000 2.965045 3.224277 2.610807 4.488463 5.659752 5.069863 4.172167 5.221010 5.814551 6.461558 2.134209 3.398748 4.869860 6.992775 1.081569 3.865807 4.663390 2.162747 3.406068 7.872320 7.694470 4.851741 4.982503 4.580601 5.237577 6.703761 6.279450 7.272667 6.914003 6.391723 4.590733 5.940035 7.010287 0.000000 6.916271 5.790445 4.538653 6.769043 2.469397 3.793948 5.443164 6.520545 6.186911 7.650937 3.389753 2.142700 7.693824 3.737159 3.866597 1.082196 2.678401 3.391368 2.150041 4.313799 4.039639 7.319880 7.034278 4.913575 5.591575 7.175865 5.852250 8.495144 7.440252 8.089301 8.086335 8.556561 4.504487 4.947705 0.000000 5.221047 5.404550 4.537828 6.773406 5.996581 6.159938 5.862377 6.794499 6.876980 8.217502 3.388516 3.883430 7.281228 7.451622 2.142482 3.390814 5.373872 1.084025 2.154641 8.124431 7.979031 7.089213 6.628237 6.077981 6.009835 7.723523 7.240608 8.949764 8.575481 8.390712 7.072483 8.351951 7.822380 2.488783 4.291634 0.000000 6.850148 6.392927 5.249171 7.668996 4.790066 5.681600 6.366802 7.338800 7.039820 8.716784 3.873458 3.407828 8.419262 6.163024 3.399850 2.146464 4.645121 2.156102 1.083426 6.650138 6.489854 8.086599 7.506937 6.209140 6.169988 7.935014 7.059537 9.476462 8.794855 9.098398 8.504874 9.426130 6.833764 4.306285 2.478447 2.488577 0.000000 8.938359 7.221927 5.883735 7.185096 2.609212 4.300529 7.101525 8.353931 8.469647 8.790559 5.690069 4.665392 7.762628 2.161506 6.763910 4.977477 3.736794 6.980634 6.186175 1.091683 3.488145 6.909756 9.151572 6.225075 8.423811 9.489136 7.806700 9.791787 8.177249 8.940572 8.600641 8.264947 2.492486 7.603360 4.542552 7.963133 6.689075 0.000000 9.925807 8.100717 6.976838 8.025706 3.339775 4.767010 7.657715 8.716116 8.639748 8.994392 6.816394 5.667025 8.772171 2.151058 7.984053 5.951791 4.475538 8.178872 7.263684 1.092894 2.810968 8.111562 9.639246 6.680492 8.707219 9.563063 7.804419 9.904131 8.217879 9.272523 9.677642 9.147514 2.513670 8.868221 5.332514 9.198384 7.706008 1.773828 0.000000 9.548578 7.888789 6.591281 8.136555 2.635439 4.672558 7.486849 8.608065 8.406234 9.180139 6.096192 4.815331 8.920562 2.161278 7.072543 4.725622 3.971766 7.005519 5.936969 1.093102 2.793447 8.229628 9.436388 6.582180 8.250582 9.373552 7.664861 10.096263 8.544236 9.526858 9.693056 9.485065 3.070085 8.047721 3.954113 7.960075 6.219610 1.773464 1.773713 0.000000 9.312667 7.497080 6.767834 7.627609 3.385763 3.981891 6.557699 7.268394 6.864725 7.493593 6.585151 5.396664 8.718238 2.155083 7.805422 5.732680 4.071451 8.020435 7.094285 2.810384 1.093168 8.500118 8.284778 5.552618 7.029977 7.635941 5.880888 8.232805 6.633027 8.025183 9.570499 9.051006 2.510790 8.706940 5.105040 9.066322 7.562840 3.808155 2.633528 3.157769 0.000000 8.914465 7.272207 6.367685 7.744962 2.687854 3.876786 6.371328 7.158969 6.596930 7.735952 5.835439 4.494224 8.862867 2.161414 6.868579 4.446956 3.512483 6.818574 5.728100 2.790297 1.093449 8.601626 8.066535 5.448539 6.483567 7.428386 5.726515 8.486583 7.055024 8.333101 9.582208 9.388096 3.063788 7.867422 3.643355 7.805475 6.041241 3.782473 3.157802 2.591939 1.773498 0.000000 7.780212 6.056284 5.465714 6.427329 2.705303 2.685576 4.978321 5.643814 5.163995 6.055446 5.225500 4.109531 7.653391 2.164005 6.415750 4.543906 2.881245 6.678322 5.863166 3.486395 1.090730 7.627455 6.630192 4.014489 5.269377 5.980659 4.222945 6.793894 5.313700 6.670106 8.394209 8.078451 2.477325 7.292825 4.101688 7.717226 6.425628 4.308710 3.804271 3.787040 1.770309 1.779856 0.000000 5.057283 4.423266 4.235487 3.392875 7.115374 6.099844 5.820067 6.914632 8.230612 7.010029 5.398585 6.297583 2.148393 7.699821 5.929553 7.493440 6.341520 7.196213 7.896653 8.307910 8.883750 1.094189 6.979043 5.939258 8.406920 9.076994 8.398831 7.962872 7.174929 6.236061 2.522336 2.498855 7.019707 5.555434 8.263632 7.785733 8.914487 7.645129 8.903159 9.061329 9.464039 9.599294 8.669345 0.000000 4.052394 3.237532 2.618774 2.763508 5.688515 4.803288 4.651863 5.926734 7.079815 6.358742 3.662836 4.604833 2.165345 6.498528 4.196932 5.755812 4.853580 5.445849 6.121769 7.181309 7.650534 1.091032 6.024799 4.738083 7.092154 8.017546 7.243449 7.373423 6.528524 5.801497 2.518440 3.076696 5.989594 3.941074 6.571995 6.089917 7.143448 6.586174 7.922814 7.811945 8.367675 8.250543 7.425723 1.775531 0.000000 5.103018 3.823130 3.410634 2.695271 5.625541 4.577832 4.876834 6.078818 7.257285 6.129638 4.601800 5.199199 2.160138 6.045696 5.500505 6.483478 4.917931 6.730097 7.159215 6.705897 7.216024 1.092221 6.406913 4.729557 7.500434 8.166960 7.226450 7.166381 6.063440 5.512401 3.079780 2.515858 5.296472 5.435100 7.113594 7.517939 8.193782 6.122568 7.243796 7.528602 7.737597 7.992425 7.032534 1.776324 1.770195 0.000000 C15H24NO4PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.20356099999975 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;7;3;4;5;6;2;1;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.4655,1.0743,-.3494;-1.9594,-.012,.2377;-.6085,.8071,.7374;-2.2113,-.866,1.5839;3.3276,-.089,.4207;1.3794,-1.186,.177;-1.3196,-1.044,-.8637;-2.0825,-1.8408,-1.8374;-1.2332,-2.0162,-3.0975;-2.5249,-3.1831,-1.2437;.1871,1.574,-.087;1.5039,1.1631,-.3506;-2.8639,-.3308,2.765;4.0047,-1.3283,.8088;-.279,2.8006,-.5557;2.3389,2.0149,-1.0875;2.0227,-.1571,.109;.5564,3.6155,-1.3123;1.8686,3.2255,-1.5802;5.2075,-.895,1.6285;4.3688,-2.1154,-.4428;-1.8792,.3938,3.667;-2.9691,-1.2536,-2.0906;-.3959,-1.3901,-.6033;-.9612,-1.045,-3.5159;-1.781,-2.5842,-3.8541;-.312,-2.5627,-2.8682;-3.1111,-3.7536,-1.9702;-1.6535,-3.7823,-.9605;-3.1339,-3.0283,-.3505;-3.6832,.3216,2.4504;-3.2866,-1.2059,3.2604;3.3057,-1.9024,1.4206;-1.2938,3.0928,-.322;3.3594,1.7068,-1.274;.1826,4.5631,-1.683;2.5225,3.8641,-2.1618;4.894,-.3106,2.4956;5.753,-1.7744,1.9799;5.8852,-.2854,1.0252;4.8891,-3.0356,-.1645;5.0297,-1.5255,-1.0838;3.4729,-2.3844,-1.0036;-2.3895,.7177,4.5792;-1.4639,1.271,3.1686;-1.0547,-.267,3.9435; 0.2903882 0.1664428 0.1533571 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= 1090 RedAO= T EigKep= 1.04D-06 NBF= 1090 NBsUse= 1088 1.00D-06 EigRej= 5.48D-07 NBFU= 1088 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= 1198 1196 1197 1197 1198 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1681.72118026298 -1681.81202718002 -0.090846917037 -1681.80896995084 0.003057229179 -1681.81400538651 -0.005035435668 -1681.81407069961 -0.000065313107 -1681.81409696424 -0.000026264623 -1681.81409817669 -0.000001212452 -1681.81409836671 -0.000000190024 -1681.81409838932 -0.000000022604 -1681.81409839137 -0.000000002054 -1681.81409839195 -0.000000000578 -1681.81409839201 -0.000000000066 -1681.81409839 12 1.676312592500e+03 -8.580039983375e+03 2.910578953534e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412569852 LenY= 1411075346 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. PT33668.700S 2024-09-17T22:26:55.000 -88.79185 -77.16976 -19.17742 -19.16038 -19.14471 -19.12440 -14.30924 -10.31784 -10.25669 -10.24494 -10.22561 -10.20830 -10.20370 -10.19460 -10.19241 -10.18637 -10.18384 -10.17538 -10.17392 -10.16076 -10.15836 -10.15480 -7.87932 -6.64721 -5.84277 -5.83670 -5.83634 -4.81062 -4.80910 -4.80732 -1.11830 -1.07983 -1.03623 -1.03065 -0.91138 -0.87412 -0.81529 -0.78362 -0.77503 -0.75709 -0.75537 -0.71050 -0.70947 -0.68796 -0.67360 -0.64839 -0.63288 -0.61883 -0.59842 -0.57368 -0.57016 -0.54650 -0.53284 -0.51574 -0.49967 -0.49794 -0.48309 -0.47934 -0.47299 -0.46591 -0.45860 -0.45200 -0.44540 -0.43861 -0.42841 -0.42526 -0.41842 -0.41347 -0.41031 -0.40530 -0.39700 -0.38907 -0.38781 -0.38460 -0.38105 -0.37895 -0.37271 -0.36921 -0.36311 -0.35297 -0.35153 -0.33933 -0.33519 -0.32450 -0.31912 -0.31353 -0.29470 -0.27422 -0.26850 -0.25882 -0.23655 -0.23035 -0.05890 -0.02580 -0.00693 0.00547 0.00603 0.01031 0.01901 0.02057 0.02284 0.02545 0.02638 0.03479 0.03581 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0.89292 0.89555 0.89947 0.90778 0.91176 0.91805 0.92149 0.93046 0.93554 0.93814 0.94551 0.95015 0.95394 0.95784 0.96441 0.97674 0.98120 0.98570 0.99057 0.99592 1.00036 1.00464 1.00560 1.01009 1.01747 1.02807 1.03196 1.03693 1.03968 1.05057 1.05347 1.05804 1.06483 1.06744 1.07171 1.07772 1.07897 1.08111 1.08679 1.09292 1.09406 1.10140 1.10522 1.10970 1.11517 1.12091 1.12416 1.12862 1.13224 1.13432 1.14190 1.14356 1.14486 1.14807 1.14892 1.15323 1.15900 1.16095 1.16278 1.17161 1.17362 1.17592 1.17992 1.18587 1.19009 1.19126 1.19849 1.20469 1.20682 1.21016 1.21601 1.22321 1.22413 1.23018 1.23368 1.23972 1.24597 1.25125 1.25416 1.25799 1.25908 1.26033 1.26237 1.26620 1.26982 1.27210 1.27673 1.28046 1.28428 1.28898 1.29407 1.29649 1.30016 1.30541 1.30757 1.31143 1.31713 1.32219 1.32971 1.33602 1.33667 1.34258 1.34524 1.34927 1.35306 1.35468 1.35660 1.36299 1.36837 1.37059 1.38204 1.38454 1.39004 1.39471 1.40112 1.40269 1.40525 1.40919 1.41621 1.41708 1.42117 1.42586 1.43095 1.43549 1.43667 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2.36934 2.37620 2.39103 2.39727 2.40968 2.42993 2.43331 2.44373 2.45132 2.46037 2.47475 2.48300 2.49416 2.50967 2.53117 2.54859 2.57001 2.58081 2.59711 2.62256 2.64671 2.65949 2.67707 2.68234 2.69610 2.71214 2.72177 2.72775 2.73954 2.75528 2.75732 2.76620 2.77987 2.78739 2.79637 2.80083 2.80509 2.80708 2.81285 2.82511 2.83120 2.85256 2.85830 2.86822 2.87745 2.87996 2.88720 2.89826 2.90034 2.90645 2.90783 2.91970 2.92592 2.92835 2.93247 2.93878 2.94668 2.95461 2.96154 2.96928 2.97588 2.98338 2.98643 3.00560 3.00612 3.01762 3.02223 3.02795 3.04104 3.05131 3.05617 3.06101 3.06789 3.08072 3.08258 3.08943 3.10103 3.11039 3.11402 3.12378 3.13172 3.14040 3.14750 3.16102 3.17079 3.17855 3.18697 3.19568 3.19754 3.20508 3.20988 3.21465 3.21945 3.22540 3.23369 3.23981 3.24971 3.25243 3.25609 3.26068 3.26457 3.27934 3.28805 3.29263 3.29798 3.30438 3.30989 3.31543 3.32126 3.33333 3.33502 3.34512 3.35561 3.35708 3.36843 3.37699 3.38356 3.39468 3.40412 3.41418 3.42804 3.42985 3.44024 3.44754 3.45141 3.46213 3.47331 3.48178 3.49496 3.50493 3.53013 3.54023 3.54487 3.56334 3.57520 3.58957 3.59826 3.61465 3.62024 3.62605 3.63564 3.64311 3.65349 3.65800 3.66767 3.67205 3.68224 3.68757 3.69532 3.70117 3.71103 3.71959 3.72958 3.73635 3.74612 3.75803 3.77477 3.79159 3.79503 3.80659 3.81042 3.82386 3.83307 3.84799 3.86040 3.86166 3.86806 3.87191 3.88129 3.88680 3.89889 3.91595 3.91933 3.92300 3.93285 3.94548 3.96285 3.97552 3.99738 4.00064 4.01691 4.02129 4.05571 4.07515 4.09391 4.10832 4.11893 4.13354 4.14611 4.15688 4.17046 4.18837 4.19640 4.20855 4.21367 4.21783 4.22617 4.24486 4.24838 4.27175 4.27789 4.28111 4.29918 4.30049 4.30338 4.30469 4.31180 4.31414 4.31893 4.32949 4.33342 4.33708 4.33782 4.34528 4.35366 4.35527 4.36730 4.37770 4.37875 4.38244 4.38951 4.39294 4.40129 4.42395 4.42551 4.43591 4.44208 4.44837 4.45772 4.47049 4.48094 4.48790 4.49020 4.50062 4.50996 4.51560 4.52708 4.53330 4.53406 4.54390 4.54763 4.55121 4.55566 4.56808 4.57089 4.58348 4.58594 4.59079 4.60393 4.61022 4.62488 4.63913 4.64460 4.65173 4.65809 4.67066 4.67597 4.68210 4.69360 4.71066 4.73435 4.73593 4.74653 4.75587 4.75999 4.76786 4.77403 4.79199 4.80206 4.81760 4.83866 4.84606 4.86195 4.88549 4.90026 4.92555 4.94441 4.95709 4.97233 4.98819 5.06254 5.09557 5.11218 5.15340 5.17488 5.18399 5.20047 5.21533 5.24109 5.24314 5.25612 5.28727 5.30147 5.32701 5.33145 5.35692 5.40265 5.42177 5.44334 5.45187 5.48071 5.48412 5.49089 5.50431 5.51711 5.52490 5.55989 5.59281 5.59762 5.60508 5.61846 5.64620 5.66093 5.68689 5.70263 5.71754 5.72919 5.76450 5.76602 5.77215 5.77420 5.78744 5.78957 5.79088 5.79617 5.80899 5.81145 5.82077 5.83630 5.84189 5.85995 5.87317 5.89543 5.92883 5.94404 5.95539 5.98593 6.01876 6.03405 6.11504 6.13115 6.17380 6.30451 6.32921 6.34687 6.36486 6.40214 6.43009 6.54146 6.63815 6.78896 7.01590 7.08792 7.09648 7.13499 7.15659 7.16381 7.16722 7.18017 7.21442 7.21765 7.23322 7.24258 7.25559 7.28311 7.28699 7.29357 7.29477 7.29901 7.30898 7.34279 7.37074 7.39646 7.40759 7.42504 7.44373 7.45054 7.48772 7.49206 7.49278 7.50533 7.52295 7.53516 7.54032 7.60122 7.60987 7.66093 7.67500 7.68392 7.70559 7.71720 7.72137 7.75440 7.78127 7.85700 7.89090 7.89977 7.90972 7.93371 7.95316 7.96711 7.97210 7.98038 7.98345 7.98716 8.03789 8.10688 8.11465 8.13323 8.14553 8.16075 8.19987 8.21960 8.23667 8.24560 8.27940 8.28665 8.33638 8.34920 8.35793 8.39674 8.39917 8.44974 8.47944 8.48715 8.52684 8.54186 8.57506 8.81073 9.37886 10.36182 10.55238 10.70460 10.99606 11.16608 14.36332 14.39439 14.40104 14.42841 14.43790 14.46597 14.47484 14.48306 14.50755 14.54522 14.56411 14.58801 14.59380 14.63811 14.70148 14.72799 14.79576 14.82444 14.94928 14.97650 15.07250 15.09521 15.24564 17.54832 17.58311 17.85717 24.05053 24.23344 24.24656 24.26941 24.40106 24.40624 24.48503 24.51866 24.52639 24.94068 24.98016 25.12904 25.35745 25.40600 25.78499 35.94607 50.20048 50.24929 50.28468 50.50016 164.36057 189.41518 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 36 37 38 39 40 41 42 43 44 45 46 S P O O O O N C 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 H H H H H H H H H H -0.812251 1.172880 -0.535994 -0.518649 -0.476909 -0.656222 -0.678878 0.070185 -0.454656 -0.318958 -0.076791 0.647767 0.058667 0.161324 0.202507 -0.315035 0.386666 -0.064836 -0.437802 -0.391242 -0.409915 -0.514426 0.158263 0.354807 0.145874 0.146600 0.159455 0.145428 0.152356 0.149080 0.193579 0.146843 0.171445 0.180922 0.149100 0.136391 0.136350 0.140198 0.154984 0.156207 0.157357 0.161740 0.172661 0.146075 0.195286 0.151566 -0.00000 4.4196 -0.8713 0.4147 4.5237 -143.5636 -141.0682 -140.5616 1.4338 -4.1347 -1.8035 -1.8325 0.6629 1.1695 1.4338 -4.1347 -1.8035 106.2510 10.3196 38.8635 12.9342 -44.5642 24.7224 -12.6450 -8.8276 -17.9688 -19.4698 -6225.2553 -2845.8193 -2248.0480 -42.2487 -34.2593 -24.8833 -90.9091 -52.3518 -0.1928 -1498.0541 -1342.7767 -844.6295 -38.6728 -5.1079 25.7063 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON35 ALCAMI 2024-09-17T00:00:00.000 0 Single Point Isofenphos CONF137 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1681.8140984 RMSD=4.925e-09 Dipole=-1.4294431,-0.9433069,-0.4841288 Quadrupole=0.2566054,-0.5117031,0.2550978,-0.6377634,-3.6192335,-0.3313199 PG=C01 [X(C15H24N1O4P1S1)] 0 2.7195771061 2.1969939543 1.0668658373 0 1.8373797663 0.7659692866 0.0834221597 0 0.3117157942 1.0869766169 -0.4775537449 0 2.5169337212 0.3824995733 -1.3293952184 0 -2.9268720571 -1.3020627661 -0.9249190219 0 -0.7250636152 -1.5880145988 -0.5665712063 0 1.593643821 -0.6414803325 0.8879544124 0 2.5395906172 -1.2699488116 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