Gaussian 16 GINC-HAMILTON09 ALCAMI Optimization propisochlor CONF44 gas EM64L-G16RevC.01 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 76 76 558 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C15H22ClNO2)] C1[X(C15H22ClNO2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 261.61899999999986 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;4;2;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8276,1.1911,2.576;-2.2485,-.3689,-1.1341;-.8756,2.6524,.0308;-.1225,.6196,-.639;.9204,-.3545,-.6469;.8504,-1.4875,.1681;1.9852,-.152,-1.5359;-1.2157,.4354,-1.5869;-.3161,-1.7468,1.0857;1.8912,-2.4107,.0808;-3.1492,.1858,-.1807;3.0007,-1.0955,-1.5889;-.0405,1.7774,.0809;2.9535,-2.2203,-.782;2.0394,1.0679,-2.4107;.0476,-2.4159,2.4052;-3.9738,1.3297,-.7523;-4.0326,-.9618,.2721;1.1687,1.9402,.9907;-.8033,-.0788,-2.4559;-1.556,1.425,-1.8996;-.8271,-.8108,1.3002;-1.0434,-2.3623,.5494;1.869,-3.2985,.6983;-2.5907,.5593,.6874;3.8313,-.9493,-2.2681;3.7477,-2.9538,-.8294;2.903,1.0297,-3.0728;1.1527,1.1672,-3.0382;2.1195,1.9922,-1.8339;.819,-1.8551,2.9321;.4026,-3.4384,2.2772;-.8288,-2.4644,3.0513;-4.6985,1.6652,-.0098;-3.3639,2.1953,-1.0061;-4.5241,1.0097,-1.6387;-3.4419,-1.7764,.6911;-4.6153,-1.3583,-.5608;-4.7289,-.624,1.0395;1.3228,3.0029,1.1584;2.0809,1.4897,.6077; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6485937/Gau-2139372.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6485937/" 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 propisochlor CONF44 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 35 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 34.9688527 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 3 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 -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 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 11 13 5 8 13 6 7 9 10 12 15 20 21 16 22 23 14 24 17 18 25 14 26 19 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 1.7863 1.3852 1.424 1.2106 1.4271 1.4586 1.3658 1.3974 1.4019 1.5066 1.394 1.3871 1.5021 1.0907 1.0922 1.5235 1.0878 1.0934 1.3817 1.0816 1.5217 1.5173 1.0976 1.3851 1.0828 1.522 1.0821 1.0888 1.0908 1.0924 1.0896 1.09 1.0899 1.0904 1.0888 1.0913 1.09 1.0911 1.0899 1.0869 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 8 4 4 6 5 5 9 5 5 12 2 2 2 4 4 20 6 6 6 16 16 22 6 6 14 2 2 2 17 17 18 7 7 14 3 3 4 10 10 12 7 7 7 28 28 29 9 9 9 31 31 32 11 11 11 34 34 35 11 11 11 37 37 38 1 1 1 13 13 40 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 11 8 13 13 6 7 7 9 10 10 12 15 15 4 20 21 20 21 21 16 22 23 22 23 23 14 24 24 17 18 25 18 25 25 14 26 26 4 19 19 12 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 13 40 41 40 41 41 117.6637 117.2507 122.5296 119.6396 120.903 117.3845 121.6727 122.2457 117.5784 120.1507 118.8162 120.9343 120.2476 114.8182 105.5812 112.79 107.094 107.7715 108.4706 114.7265 109.6133 108.244 108.6196 109.6596 105.5868 121.4632 119.5016 119.035 112.5844 105.8683 109.8921 111.4167 108.4786 108.5193 120.3433 119.5799 120.0765 123.3335 119.7025 116.9623 120.1206 119.8836 119.9954 110.7457 112.3074 112.4723 107.3508 107.016 106.6343 111.2096 112.8334 109.9406 107.999 107.7914 106.8461 109.6126 112.4333 110.9728 106.641 107.9497 109.0447 111.3686 110.9772 110.3433 108.1393 107.8889 107.9964 109.5042 107.4656 107.4081 108.0297 114.3193 109.9115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 8 8 8 8 8 13 13 5 5 5 13 13 13 5 5 8 8 4 4 7 7 4 4 6 6 5 5 5 10 10 10 5 5 9 9 5 5 15 15 5 5 5 12 12 12 6 6 6 22 22 22 23 23 23 6 6 24 24 2 2 2 18 18 18 25 25 25 2 2 2 17 17 17 25 25 25 7 7 26 26 3 3 3 4 4 4 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 8 8 8 11 11 11 5 5 5 5 8 8 8 8 8 8 13 13 13 13 6 6 6 6 7 7 7 7 9 9 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 14 19 19 19 19 19 19 4 20 21 17 18 25 6 7 6 7 2 20 21 2 20 21 3 19 3 19 9 10 9 10 12 15 12 15 16 22 23 16 22 23 14 24 14 24 14 26 14 26 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 12 27 12 27 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 10 27 10 27 1 40 41 1 40 41 75.2149 -167.0646 -48.7757 65.9285 -172.108 -55.1064 -90.2972 87.4466 98.478 -83.7782 87.0258 -29.8352 -146.3633 -101.4846 141.6544 25.1263 175.0302 -5.4497 4.0076 -176.4724 0.2666 178.4403 -177.3794 0.7943 -178.6244 1.888 -0.8991 179.6133 -144.5857 -22.0881 92.6084 37.2865 159.784 -85.5195 -0.2355 179.9498 177.9781 -1.8365 0.4325 -179.7419 179.9237 -0.2507 -176.7904 -56.7837 63.5184 3.7293 123.736 -115.9619 54.3484 -67.1873 173.6526 -68.6843 169.78 50.6199 176.3891 54.8534 -64.3067 -0.2081 -179.9737 179.6074 -0.1582 175.5822 -65.9925 56.441 56.8153 175.2406 -62.3259 -62.5783 55.847 178.2805 57.8957 -62.6386 177.688 -179.3955 60.0702 -59.6032 -60.0261 179.4396 59.7663 0.1071 179.8725 -179.7175 0.0478 92.9868 -23.7656 -146.4581 -86.5515 156.696 34.0036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 577 A 558 A 877 577 1721.1720823199 41 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= 558 RedAO= T EigKep= 2.34D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 7.42D-07 NBFU= 555 Berny optimization. local minimum Step number 13 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00213 0.00437 0.00480 0.00534 0.00646 0.00735 0.01090 0.01335 0.01530 0.01597 0.01652 0.01963 0.02049 0.02146 0.02241 0.02262 0.02282 0.02297 0.02310 0.02683 0.03741 0.03987 0.04232 0.05130 0.05403 0.05440 0.05587 0.05697 0.05711 0.05775 0.05813 0.06332 0.07010 0.07132 0.07182 0.07300 0.07713 0.08308 0.09276 0.09854 0.12084 0.13187 0.14403 0.15327 0.15726 0.15933 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16005 0.16021 0.16035 0.16085 0.16219 0.16252 0.17095 0.19473 0.21761 0.22092 0.22646 0.23457 0.23610 0.24516 0.24718 0.24983 0.25087 0.25179 0.25518 0.29005 0.29956 0.30214 0.30449 0.30770 0.31709 0.32169 0.32894 0.34086 0.34391 0.34557 0.34589 0.34663 0.34707 0.34713 0.34727 0.34773 0.34775 0.34815 0.34827 0.34877 0.34939 0.34976 0.35021 0.35135 0.35283 0.35332 0.35667 0.35755 0.35890 0.37267 0.39381 0.41404 0.42443 0.43769 0.44455 0.45734 0.47506 0.48092 0.48695 0.49062 0.53933 0.58667 0.99322 -2.15627340e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 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 3.43363 2.65177 2.73602 2.30778 2.72722 2.78182 2.59408 2.65419 2.66136 2.86234 2.64669 2.63548 2.85300 2.05921 2.06227 2.89542 2.05624 2.06957 2.62537 2.04603 2.88429 2.87516 2.07142 2.63076 2.04957 2.88627 2.04914 2.06150 2.06600 2.06886 2.06492 2.06499 2.06568 2.06618 2.06117 2.06691 2.06229 2.06625 2.06522 2.05198 2.05330 2.03822 2.05450 2.14762 2.07309 2.10449 2.04973 2.12840 2.12237 2.05096 2.10943 2.06917 2.10856 2.10544 1.99273 1.84156 1.95843 1.87423 1.87319 1.92179 2.01141 1.89928 1.88253 1.90264 1.92026 1.83990 2.11801 2.08504 2.08014 1.95079 1.83843 1.89641 1.96335 1.90205 1.91105 2.10164 2.08539 2.09614 2.14932 2.09026 2.04359 2.09803 2.09215 2.09300 1.93357 1.94880 1.95348 1.88578 1.87960 1.85896 1.93464 1.96364 1.91831 1.88757 1.88586 1.87108 1.91389 1.94631 1.92323 1.87144 1.89456 1.91304 1.93199 1.92212 1.92619 1.89171 1.89587 1.89509 1.92448 1.86438 1.85789 1.88071 1.98670 1.94623 1.27774 -2.95157 -0.85861 1.19631 -2.94961 -0.90328 -1.54023 1.56592 1.73859 -1.43844 1.55191 -0.48314 -2.54901 -1.72088 2.52725 0.46138 3.03251 -0.11479 0.02954 -3.11777 0.01198 3.12260 -3.09254 0.01808 -3.12577 0.02207 -0.02014 3.12770 -2.53844 -0.39572 1.59199 0.63515 2.77788 -1.51761 -0.00531 3.13672 3.10556 -0.03560 0.00919 -3.13642 -3.13864 -0.00106 -3.08316 -0.98035 1.10192 0.06481 2.16761 -2.03330 0.96716 -1.14885 3.05072 -1.17376 2.99341 0.90980 3.09980 0.98379 -1.09982 -0.00506 3.14116 3.13609 -0.00087 3.06217 -1.15088 0.97775 0.99802 3.06816 -1.08639 -1.12474 0.94540 3.07403 1.01501 -1.07660 3.11447 -3.13900 1.05257 -1.03955 -1.02137 -3.11299 1.07809 0.00307 3.14003 -3.13448 0.00248 1.67196 -0.35682 -2.52483 -1.46412 2.79028 0.62227 -0.00001 0.00002 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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 -0.00001 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 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 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 -0.00000 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 0.00000 -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 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0.00001 -0.00000 0.00000 0.00002 -0.00004 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00000 0.00000 0.00001 -0.00001 -0.00010 -0.00006 -0.00001 -0.00005 -0.00014 -0.00011 -0.00013 -0.00003 -0.00009 0.00002 0.00014 0.00005 0.00009 0.00010 0.00000 0.00004 -0.00004 0.00003 -0.00000 0.00007 0.00012 0.00008 0.00001 -0.00003 -0.00004 -0.00008 0.00006 0.00003 0.00002 -0.00002 -0.00006 0.00006 0.00002 -0.00002 -0.00002 0.00001 -0.00006 -0.00003 -0.00005 -0.00005 -0.00001 -0.00001 0.00017 0.00019 0.00017 0.00013 0.00015 0.00014 -0.00016 -0.00018 -0.00018 -0.00011 -0.00013 -0.00013 -0.00010 -0.00012 -0.00012 0.00004 0.00002 0.00000 -0.00002 -0.00011 -0.00013 -0.00012 -0.00007 -0.00010 -0.00008 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00008 -0.00008 -0.00009 0.00000 0.00002 0.00000 0.00002 0.00004 0.00003 0.00003 -0.00004 -0.00005 -0.00004 -0.00007 0.00005 -0.00003 -0.00000 -0.00000 0.00005 0.00001 -0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00002 0.00002 0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00003 0.00003 -0.00005 -0.00001 -0.00004 0.00002 0.00002 -0.00007 -0.00001 0.00008 -0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00002 -0.00004 -0.00002 0.00008 0.00004 -0.00005 0.00001 -0.00000 0.00003 -0.00004 -0.00001 0.00001 -0.00000 0.00004 0.00001 0.00005 -0.00006 -0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00001 0.00003 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00003 -0.00001 -0.00000 0.00001 0.00002 0.00002 0.00000 0.00006 0.00003 -0.00004 -0.00002 -0.00003 -0.00019 -0.00024 -0.00015 0.00001 -0.00004 -0.00004 -0.00006 0.00008 0.00016 0.00030 0.00020 0.00023 0.00017 -0.00001 0.00001 -0.00005 -0.00016 -0.00031 0.00006 -0.00008 0.00020 0.00019 0.00006 0.00005 -0.00015 -0.00017 -0.00001 -0.00003 -0.00043 -0.00045 -0.00051 -0.00042 -0.00043 -0.00050 -0.00004 -0.00002 -0.00005 -0.00003 -0.00003 -0.00001 -0.00002 0.00001 0.00031 0.00032 0.00032 0.00029 0.00031 0.00030 -0.00028 -0.00029 -0.00029 -0.00024 -0.00025 -0.00025 -0.00021 -0.00022 -0.00022 -0.00001 -0.00000 -0.00002 -0.00002 0.00008 0.00005 0.00007 0.00009 0.00006 0.00007 0.00016 0.00013 0.00015 -0.00007 -0.00005 -0.00006 -0.00005 -0.00004 -0.00005 -0.00012 -0.00010 -0.00011 0.00005 0.00004 0.00002 0.00001 0.00007 0.00002 0.00010 0.00021 0.00016 0.00024 3.43357 2.65183 2.73600 2.30778 2.72722 2.78187 2.59409 2.65418 2.66135 2.86235 2.64670 2.63549 2.85300 2.05920 2.06226 2.89542 2.05624 2.06957 2.62538 2.04603 2.88430 2.87517 2.07142 2.63076 2.04957 2.88629 2.04914 2.06149 2.06600 2.06886 2.06493 2.06499 2.06568 2.06618 2.06116 2.06691 2.06228 2.06625 2.06522 2.05197 2.05330 2.03825 2.05453 2.14757 2.07309 2.10445 2.04976 2.12842 2.12230 2.05095 2.10951 2.06915 2.10857 2.10545 1.99273 1.84156 1.95841 1.87419 1.87318 1.92187 2.01145 1.89923 1.88254 1.90264 1.92029 1.83986 2.11800 2.08505 2.08014 1.95083 1.83843 1.89646 1.96329 1.90204 1.91102 2.10164 2.08540 2.09614 2.14930 2.09029 2.04358 2.09803 2.09215 2.09299 1.93356 1.94878 1.95347 1.88580 1.87961 1.85897 1.93464 1.96363 1.91832 1.88759 1.88584 1.87108 1.91386 1.94630 1.92323 1.87145 1.89458 1.91306 1.93196 1.92211 1.92618 1.89172 1.89589 1.89510 1.92449 1.86444 1.85792 1.88068 1.98668 1.94621 1.27755 -2.95181 -0.85876 1.19632 -2.94965 -0.90331 -1.54029 1.56600 1.73876 -1.43814 1.55212 -0.48291 -2.54884 -1.72090 2.52726 0.46133 3.03235 -0.11510 0.02960 -3.11785 0.01218 3.12279 -3.09249 0.01813 -3.12592 0.02190 -0.02015 3.12767 -2.53887 -0.39616 1.59148 0.63473 2.77744 -1.51810 -0.00534 3.13670 3.10551 -0.03563 0.00915 -3.13643 -3.13865 -0.00105 -3.08284 -0.98003 1.10223 0.06510 2.16792 -2.03300 0.96688 -1.14914 3.05044 -1.17400 2.99315 0.90955 3.09959 0.98356 -1.10004 -0.00507 3.14116 3.13607 -0.00089 3.06224 -1.15083 0.97782 0.99811 3.06822 -1.08632 -1.12458 0.94553 3.07418 1.01495 -1.07665 3.11441 -3.13906 1.05253 -1.03960 -1.02149 -3.11309 1.07797 0.00311 3.14007 -3.13447 0.00249 1.67203 -0.35680 -2.52474 -1.46391 2.79044 0.62251 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.001398 0.000324 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.063911e-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 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 11 13 5 8 13 6 7 9 10 12 15 20 21 16 22 23 14 24 17 18 25 14 26 19 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 1.817 1.4033 1.4478 1.2212 1.4432 1.4721 1.3727 1.4045 1.4083 1.5147 1.4006 1.3946 1.5097 1.0897 1.0913 1.5322 1.0881 1.0952 1.3893 1.0827 1.5263 1.5215 1.0962 1.3921 1.0846 1.5273 1.0844 1.0909 1.0933 1.0948 1.0927 1.0927 1.0931 1.0934 1.0907 1.0938 1.0913 1.0934 1.0929 1.0859 1.0866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 5 5 8 4 4 6 5 5 9 5 5 12 2 2 2 4 4 20 6 6 6 16 16 22 6 6 14 2 2 2 17 17 18 7 7 14 3 3 4 10 10 12 7 7 7 28 28 29 9 9 9 31 31 32 11 11 11 34 34 35 11 11 11 37 37 38 1 1 1 13 13 40 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 11 8 13 13 6 7 7 9 10 10 12 15 15 4 20 21 20 21 21 16 22 23 22 23 23 14 24 24 17 18 25 18 25 25 14 26 26 4 19 19 12 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 13 40 41 40 41 41 116.7813 117.714 123.0496 118.7793 120.5783 117.4411 121.9482 121.6029 117.5115 120.8614 118.5545 120.8118 120.6327 114.175 105.5134 112.2098 107.3853 107.3261 110.1106 115.2455 108.8205 107.8611 109.0135 110.0228 105.4184 121.353 119.4637 119.1833 111.7721 105.3342 108.6565 112.4915 108.9794 109.4948 120.4151 119.4843 120.1002 123.1469 119.7633 117.0891 120.2081 119.8714 119.9199 110.7853 111.6577 111.9261 108.0472 107.6933 106.5107 110.8465 112.5083 109.9112 108.15 108.0516 107.2047 109.6581 111.5154 110.1929 107.2258 108.5502 109.6091 110.695 110.1293 110.3625 108.387 108.6256 108.5804 110.2648 106.8212 106.4491 107.7568 113.8296 111.511 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 8 8 8 8 8 13 13 5 5 5 13 13 13 5 5 8 8 4 4 7 7 4 4 6 6 5 5 5 10 10 10 5 5 9 9 5 5 15 15 5 5 5 12 12 12 6 6 6 22 22 22 23 23 23 6 6 24 24 2 2 2 18 18 18 25 25 25 2 2 2 17 17 17 25 25 25 7 7 26 26 3 3 3 4 4 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 8 8 8 11 11 11 5 5 5 5 8 8 8 8 8 8 13 13 13 13 6 6 6 6 7 7 7 7 9 9 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 14 19 19 19 19 19 4 20 21 17 18 25 6 7 6 7 2 20 21 2 20 21 3 19 3 19 9 10 9 10 12 15 12 15 16 22 23 16 22 23 14 24 14 24 14 26 14 26 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 12 27 12 27 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 10 27 10 27 1 40 41 1 40 73.209 -169.1127 -49.1945 68.5434 -169.0001 -51.7538 -88.2486 89.7206 99.6141 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0526406355 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.61899999999986 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AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;4;2;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3715,.5356,2.8796;1.9505,-.0098,-1.556;1.5046,-1.9319,1.3241;.1599,-.8773,-.1888;-1.1232,-.31,-.527;-1.2999,1.0828,-.5692;-2.1627,-1.2032,-.8514;1.1175,-1.1056,-1.2833;-.1595,2.0367,-.2796;-2.5655,1.5638,-.9275;2.9994,.2669,-.5971;-3.4071,-.6793,-1.2006;.4619,-1.352,1.0634;-3.6071,.6979,-1.2364;-1.9392,-2.6958,-.8147;-.5572,3.3334,.433;4.0735,-.8175,-.6045;3.5481,1.6323,-.9838;-.573,-1.1218,2.1628;.5398,-1.2661,-2.1932;1.6855,-2.0041,-1.036;.5882,1.5188,.3177;.335,2.2671,-1.2292;-2.7381,2.632,-.9656;2.5546,.3213,.4032;-4.2196,-1.3536,-1.4485;-4.5776,1.0966,-1.5104;-2.8299,-3.229,-1.1502;-1.1045,-2.9947,-1.4543;-1.7003,-3.0487,.1938;-1.0897,3.1186,1.3627;-1.194,3.9717,-.1843;.337,3.9114,.6806;4.8859,-.535,.0706;3.6801,-1.7726,-.2545;4.4833,-.9361,-1.6116;2.7577,2.3845,-.9665;3.9686,1.5969,-1.9925;4.3349,1.9366,-.289;-.3754,-1.8342,2.9581;-1.6014,-1.1849,1.8178; 0.4179227 0.2731327 0.2655794 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= 577 577 577 577 577 MxSgAt= 41 MxSgA2= 41. 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= 558 RedAO= T EigKep= 2.54D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 7.76D-07 NBFU= 555 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= 577 577 577 577 577 MxSgAt= 41 MxSgA2= 41. 1 -8.77264682e-01 -9.52789358e-02 -6.28875327e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 17 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 -0.000726190 -0.004391669 0.010441918 -0.001727718 -0.010389948 -0.002406791 -0.011973083 0.011683443 -0.001315008 -0.001308449 0.000917374 0.002102350 0.003112500 -0.003638428 -0.000717861 -0.001828604 -0.001125145 0.000953467 0.000735304 0.002426402 -0.002234353 0.003680416 0.006020379 -0.011649949 -0.003412592 0.001350012 0.000451714 0.000331860 -0.004815393 0.003020337 -0.006762288 0.003628206 0.008192472 0.004237376 0.000141445 -0.002892184 0.007118632 -0.003697618 0.001210273 0.003910774 -0.003484466 -0.000302132 0.001313627 0.002960400 -0.003204441 -0.000352370 -0.001914184 0.003829258 -0.001515323 0.004156070 -0.001549042 -0.001592692 -0.003447955 0.002236251 0.005888914 0.005320902 -0.005613047 -0.000098046 -0.000945036 0.000239491 -0.000652780 0.000634320 0.001891880 -0.000080692 0.001025477 -0.001094493 -0.000962975 -0.000310986 -0.001249656 -0.000024820 -0.000537919 0.000450009 0.002433746 0.000336013 -0.001016036 0.000948970 0.000263191 -0.000821254 0.001227368 -0.001111622 -0.000117984 0.001485619 -0.000447022 -0.000896676 -0.001853265 0.000076093 -0.000197996 -0.000725305 0.001115156 0.001686295 0.001531496 0.001338750 0.000668932 0.000762257 -0.001643301 -0.000601964 -0.001922606 -0.000081777 0.001407849 -0.001201501 0.000274793 0.001733365 0.002031373 0.000586146 -0.000085921 -0.000299687 -0.001727582 -0.001543967 0.001828314 -0.000606574 -0.000159267 -0.000006166 -0.000015757 -0.002157257 -0.001237104 0.001162146 0.001472975 -0.001595654 0.000243363 0.000015873 -0.000718633 -0.001327699 -0.000177424 0.011973083 0.003259902 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1250.55356474698 -1250.55356661784 -0.000001870861 -1250.55356662556 -0.000000007720 -1250.55356663748 -0.000000011919 -1250.55356663853 -0.000000001052 -1250.55356663873 -0.000000000197 -1250.55356663892 -0.000000000194 -1250.55356663893 -0.000000000004 -1250.55356663888 0.000000000050 -1250.55356664 9 1.245991994773e+03 -6.362811756462e+03 2.151386699818e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414900517 LenY= 1414567011 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) PT79897S 2024-09-12T10:26:59.000 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 Cl 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 0.075139 -0.003071 -0.270658 0.243437 -0.091441 0.604894 -0.033189 0.167644 -0.268049 -0.441797 -0.077378 -0.313957 0.107376 -0.250827 -0.413487 -0.782945 -0.519984 -0.503041 -0.653567 0.170831 0.152103 0.152812 0.184866 0.116393 0.163714 0.115708 0.124340 0.149975 0.155412 0.160695 0.158820 0.134051 0.146216 0.139559 0.156184 0.149015 0.139352 0.146914 0.142054 0.236965 0.228923 -0.00000 -101.55170 -19.12989 -19.10789 -14.35980 -10.29491 -10.25875 -10.24596 -10.22324 -10.22222 -10.20124 -10.19677 -10.18681 -10.18516 -10.18424 -10.18133 -10.17254 -10.16189 -10.15836 -10.15445 -9.46610 -7.23100 -7.22075 -7.22048 -1.06627 -1.04281 -0.95626 -0.86984 -0.86482 -0.80684 -0.78920 -0.77417 -0.73924 -0.73254 -0.70437 -0.69205 -0.67780 -0.64964 -0.63005 -0.59208 -0.57986 -0.56374 -0.53075 -0.52140 -0.51299 -0.49382 -0.48698 -0.46994 -0.45762 -0.45632 -0.45399 -0.44524 -0.44073 -0.43357 -0.43223 -0.42520 -0.41110 -0.40472 -0.39731 -0.38991 -0.38853 -0.38321 -0.38116 -0.37267 -0.36039 -0.35773 -0.35518 -0.34613 -0.34414 -0.32400 -0.31723 -0.31059 -0.28593 -0.28118 -0.27222 -0.25690 -0.25468 -0.04195 -0.03098 -0.02474 -0.00588 0.00420 0.00915 0.01247 0.02277 0.02480 0.02964 0.03240 0.03911 0.04601 0.04706 0.04738 0.05498 0.06052 0.06151 0.06674 0.06839 0.07310 0.07362 0.08113 0.08420 0.08700 0.08888 0.09456 0.09652 0.10228 0.10410 0.10810 0.11121 0.11721 0.11861 0.12085 0.12419 0.12895 0.12991 0.13455 0.14201 0.14239 0.14423 0.14918 0.15006 0.15362 0.15786 0.16154 0.16512 0.16954 0.17386 0.17699 0.18042 0.18308 0.18510 0.18920 0.19016 0.19255 0.19658 0.19683 0.20016 0.20371 0.20656 0.21137 0.21324 0.21500 0.21795 0.22079 0.22393 0.22699 0.22943 0.23407 0.23750 0.24014 0.24084 0.24420 0.25024 0.25180 0.25524 0.25895 0.25973 0.26557 0.27130 0.27525 0.27623 0.28258 0.28499 0.28771 0.29321 0.29622 0.29887 0.29991 0.30585 0.31026 0.31503 0.31910 0.32555 0.33156 0.33363 0.34178 0.34609 0.35331 0.36324 0.37006 0.37169 0.38131 0.38455 0.38664 0.39268 0.39765 0.40209 0.41318 0.41835 0.42647 0.42918 0.43633 0.44271 0.45246 0.46161 0.46794 0.46930 0.48083 0.48563 0.48865 0.49931 0.50791 0.51652 0.51750 0.52479 0.52631 0.53610 0.53663 0.53676 0.54527 0.55165 0.56159 0.56642 0.57128 0.57778 0.57878 0.58716 0.59905 0.61106 0.61439 0.62096 0.62356 0.63210 0.63350 0.64289 0.65220 0.66153 0.66584 0.66919 0.67047 0.68204 0.69040 0.69615 0.69759 0.70057 0.70529 0.70966 0.71293 0.71419 0.71881 0.72266 0.72406 0.73343 0.73689 0.74211 0.74755 0.75525 0.76117 0.76734 0.77002 0.77287 0.78131 0.78624 0.79177 0.79917 0.81360 0.81931 0.83097 0.83113 0.84226 0.84309 0.86141 0.87517 0.89465 0.89728 0.91770 0.92125 0.93372 0.94075 0.94317 0.95247 0.96042 0.97075 0.98578 0.99936 1.00558 1.00972 1.02383 1.03045 1.03952 1.04769 1.05918 1.06997 1.07862 1.09012 1.09623 1.09901 1.11510 1.13129 1.14671 1.15269 1.15806 1.19015 1.19621 1.21406 1.23261 1.23523 1.24642 1.26281 1.27444 1.28235 1.28431 1.31555 1.32562 1.33629 1.34676 1.36101 1.36308 1.37549 1.40065 1.40170 1.42318 1.43342 1.44798 1.46151 1.47043 1.47622 1.48365 1.49016 1.49935 1.50105 1.51489 1.51861 1.52736 1.53460 1.53976 1.55118 1.55923 1.56403 1.56859 1.56934 1.58117 1.58772 1.59336 1.59608 1.60058 1.60739 1.61889 1.62513 1.63160 1.63625 1.64477 1.65537 1.66466 1.66844 1.66978 1.67754 1.68525 1.69730 1.70215 1.70918 1.71879 1.73145 1.74048 1.74570 1.76183 1.76654 1.77135 1.77946 1.79240 1.79818 1.80951 1.82140 1.82619 1.84056 1.85079 1.85437 1.86557 1.87723 1.88130 1.89066 1.90135 1.90833 1.91558 1.91925 1.92927 1.93888 1.95474 1.97157 1.98780 1.99327 2.00717 2.02875 2.04066 2.04674 2.06915 2.07477 2.08827 2.09739 2.11807 2.12158 2.14074 2.14970 2.16171 2.17512 2.17817 2.19684 2.21129 2.21916 2.24196 2.25816 2.26322 2.27740 2.27869 2.28573 2.30832 2.32682 2.34453 2.35876 2.37388 2.38739 2.39771 2.40533 2.40833 2.41574 2.43908 2.45036 2.46167 2.47169 2.48215 2.49573 2.50461 2.51270 2.51365 2.53081 2.53366 2.54772 2.55527 2.55846 2.56401 2.56928 2.57652 2.59880 2.60305 2.60655 2.61358 2.62299 2.64234 2.64988 2.65985 2.67308 2.67954 2.68491 2.69130 2.69976 2.71008 2.71319 2.72054 2.73025 2.74331 2.74602 2.76442 2.76595 2.77263 2.78914 2.79601 2.82276 2.82975 2.83663 2.85074 2.85905 2.87620 2.88789 2.89033 2.90833 2.91325 2.92877 2.94478 2.98508 2.99019 2.99215 3.00754 3.03002 3.03890 3.04502 3.06429 3.08771 3.10022 3.14645 3.14899 3.17861 3.19137 3.21183 3.22030 3.24793 3.26574 3.27170 3.29642 3.34917 3.38720 3.42234 3.43147 3.44315 3.46546 3.49487 3.56782 3.58620 3.63516 3.69014 3.76658 3.77332 3.78830 3.80764 3.81204 3.82186 3.82525 3.83726 3.84588 3.85904 3.86280 3.87919 3.90134 3.99854 4.01745 4.06842 4.10467 4.12446 4.14748 4.16599 4.19873 4.21466 4.33201 4.34684 4.41480 4.85236 4.86707 5.01126 5.14530 5.21226 5.26122 5.42185 5.73547 5.81271 9.84134 23.61733 23.81043 23.82512 23.86737 23.89615 23.91589 23.93007 23.95651 23.98262 23.99169 23.99368 24.00820 24.07387 24.09312 24.18183 25.99854 26.16520 26.58226 35.60794 49.96687 50.04215 215.84654 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 Cl 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 0.059482 -0.014284 -0.263939 0.227227 -0.057067 0.563045 -0.014427 0.167472 -0.227316 -0.453756 -0.084864 -0.352624 0.079174 -0.253372 -0.410877 -0.776858 -0.511863 -0.518124 -0.621520 0.176951 0.156590 0.155551 0.188988 0.118416 0.171618 0.117665 0.126148 0.150516 0.158891 0.160174 0.159044 0.134696 0.146284 0.140132 0.155912 0.150115 0.141267 0.148544 0.142255 0.237573 0.227159 -0.00000 -9.24534155e-01 -1.16392414e-01 -5.64052290e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3499 -0.2958 -1.4337 2.7686 -118.5806 -119.4021 -131.1232 6.4722 0.1834 1.8832 4.4547 3.6332 -8.0879 6.4722 0.1834 1.8832 2.1229 0.5590 10.0454 -15.8609 5.3355 -11.5358 -2.0955 -11.9158 -5.8686 13.2018 -3536.2051 -1960.1670 -1626.3117 19.8724 57.3253 15.1123 14.0938 -30.3515 -10.8967 -926.8594 -901.0914 -570.8141 13.8394 -8.7429 17.0715 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1250.5535666 3.178E-9 5.136E-6 4.3638488,-3.3558716,-1.0079772,1.7347323,-4.4423364,-3.7337321 C01 [X(C15H22Cl1N1O2)] 0.7959071 -0.4804115 -0.5676287 -0.000003432 0.000001354 -0.000008673 -0.000016954 -0.000005333 0.000010439 -0.000001287 -0.000008417 -0.000000619 0.000006920 -0.000002707 0.000011564 0.000001198 -0.000001198 -0.000011792 -0.000002835 0.000002083 0.000005226 -0.000003947 0.000003507 0.000002990 0.000002635 0.000011345 -0.000028411 0.000001023 -0.000003085 -0.000001863 0.000005873 -0.000000268 0.000002323 0.000017072 -0.000003454 -0.000006717 0.000001569 -0.000002263 0.000002624 -0.000000878 0.000009857 -0.000001760 0.000000199 0.000001520 -0.000000435 -0.000000762 0.000003176 -0.000004366 -0.000003438 -0.000001114 0.000000522 -0.000008519 0.000002523 -0.000003570 -0.000009325 -0.000001656 0.000003280 0.000005151 -0.000007389 0.000013285 0.000004084 -0.000003424 0.000006061 0.000000947 -0.000003321 0.000007068 -0.000000837 0.000000375 -0.000000102 -0.000000899 0.000003701 -0.000001324 0.000001365 0.000001282 -0.000001193 -0.000005005 0.000000066 0.000002254 0.000001249 -0.000000637 -0.000000185 0.000000871 0.000000793 0.000000404 -0.000000919 -0.000001749 0.000000788 -0.000000589 -0.000000406 0.000002554 0.000001313 -0.000001814 0.000001305 0.000000615 0.000001372 0.000001516 -0.000002851 0.000000439 -0.000000344 0.000002627 0.000001939 0.000001126 0.000001803 -0.000001021 0.000000761 -0.000000879 -0.000001938 0.000002189 0.000001042 -0.000001104 0.000001146 0.000001278 0.000001910 -0.000002305 0.000000479 0.000000899 -0.000000309 0.000001610 0.000000006 -0.000000816 0.000001663 0.000000705 -0.000004429 0.000000772 0.000003448 -0.000000213 261.61899999999986 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;4;2;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.769,1.1564,2.5722;-2.278,-.3932,-1.1262;-.9271,2.6448,-.0615;-.1233,.6007,-.6818;.9453,-.3692,-.6723;.8649,-1.513,.1389;2.0358,-.142,-1.5341;-1.2295,.3913,-1.6303;-.3405,-1.7807,1.0162;1.9276,-2.4234,.0807;-3.1411,.2258,-.1422;3.0724,-1.0745,-1.5577;-.0764,1.7733,.0303;3.0185,-2.2088,-.7523;2.0873,1.0879,-2.4083;-.0373,-2.4697,2.3508;-3.989,1.3383,-.7529;-3.9859,-.9071,.4215;1.1049,1.9638,.9795;-.8306,-.1653,-2.478;-1.5701,1.376,-1.9548;-.849,-.8387,1.2111;-1.0506,-2.3807,.4373;1.9004,-3.3137,.6963;-2.518,.6488,.6542;3.9219,-.9121,-2.2122;3.8284,-2.9294,-.778;2.9696,1.0702,-3.0496;1.2046,1.1651,-3.0486;2.1242,2.0085,-1.8169;.7026,-1.9034,2.9215;.3394,-3.4871,2.2202;-.9487,-2.5368,2.9505;-4.6831,1.7259,-.0022;-3.3726,2.1745,-1.0852;-4.5687,.9517,-1.596;-3.3516,-1.6837,.8522;-4.5906,-1.356,-.3711;-4.655,-.5316,1.1997;1.2005,3.0267,1.18;2.0363,1.5425,.6113; Gaussian 16 GINC-HAMILTON09 ALCAMI Optimization propisochlor CONF44 gas EM64L-G16RevC.01 117 C1[X(C15H22ClNO2)] 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 0 261.61899999999986 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;4;2;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.769,1.1564,2.5722;-2.278,-.3932,-1.1262;-.9271,2.6448,-.0615;-.1233,.6007,-.6818;.9453,-.3692,-.6723;.8649,-1.513,.1389;2.0358,-.142,-1.5341;-1.2295,.3913,-1.6303;-.3405,-1.7807,1.0162;1.9276,-2.4234,.0807;-3.1411,.2258,-.1422;3.0724,-1.0745,-1.5577;-.0764,1.7733,.0303;3.0185,-2.2088,-.7523;2.0873,1.0879,-2.4082;-.0373,-2.4697,2.3508;-3.989,1.3383,-.7529;-3.9859,-.9071,.4215;1.1049,1.9638,.9795;-.8306,-.1653,-2.478;-1.5701,1.376,-1.9548;-.849,-.8387,1.211;-1.0506,-2.3807,.4373;1.9004,-3.3137,.6963;-2.518,.6488,.6542;3.9219,-.9121,-2.2122;3.8284,-2.9294,-.778;2.9696,1.0702,-3.0496;1.2046,1.165,-3.0486;2.1242,2.0085,-1.8169;.7026,-1.9034,2.9215;.3394,-3.4871,2.2202;-.9487,-2.5368,2.9505;-4.6831,1.7259,-.0022;-3.3726,2.1745,-1.0852;-4.5687,.9517,-1.596;-3.3516,-1.6837,.8522;-4.5906,-1.356,-.3711;-4.655,-.5316,1.1997;1.2005,3.0267,1.18;2.0363,1.5425,.6113; Optimization propisochlor CONF44 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 35 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 34.9688527 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 3 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 14.2400000 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 (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 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 8 11 13 5 8 13 6 7 9 10 12 15 20 21 16 22 23 14 24 17 18 25 14 26 19 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 1.817 1.4033 1.4478 1.2212 1.4432 1.4721 1.3727 1.4045 1.4083 1.5147 1.4006 1.3946 1.5097 1.0897 1.0913 1.5322 1.0881 1.0952 1.3893 1.0827 1.5263 1.5215 1.0962 1.3921 1.0846 1.5273 1.0844 1.0909 1.0933 1.0948 1.0927 1.0927 1.0931 1.0934 1.0907 1.0938 1.0913 1.0934 1.0929 1.0859 1.0866 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 5 5 8 4 4 6 5 5 9 5 5 12 2 2 2 4 4 20 6 6 6 16 16 22 6 6 14 2 2 2 17 17 18 7 7 14 3 3 4 10 10 12 7 7 7 28 28 29 9 9 9 31 31 32 11 11 11 34 34 35 11 11 11 37 37 38 1 1 1 13 13 40 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 11 8 13 13 6 7 7 9 10 10 12 15 15 4 20 21 20 21 21 16 22 23 22 23 23 14 24 24 17 18 25 18 25 25 14 26 26 4 19 19 12 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 13 40 41 40 41 41 116.7813 117.714 123.0496 118.7793 120.5783 117.4411 121.9482 121.6029 117.5115 120.8614 118.5545 120.8118 120.6327 114.175 105.5134 112.2098 107.3853 107.3261 110.1106 115.2455 108.8205 107.8611 109.0135 110.0228 105.4184 121.353 119.4637 119.1833 111.7721 105.3342 108.6565 112.4915 108.9794 109.4948 120.4151 119.4843 120.1002 123.1469 119.7633 117.0891 120.2081 119.8714 119.9199 110.7853 111.6577 111.9261 108.0472 107.6933 106.5107 110.8465 112.5083 109.9112 108.15 108.0516 107.2047 109.6581 111.5154 110.1929 107.2258 108.5502 109.6091 110.695 110.1293 110.3625 108.387 108.6256 108.5804 110.2648 106.8212 106.4491 107.7568 113.8296 111.511 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 11 8 8 8 8 8 13 13 5 5 5 13 13 13 5 5 8 8 4 4 7 7 4 4 6 6 5 5 5 10 10 10 5 5 9 9 5 5 15 15 5 5 5 12 12 12 6 6 6 22 22 22 23 23 23 6 6 24 24 2 2 2 18 18 18 25 25 25 2 2 2 17 17 17 25 25 25 7 7 26 26 3 3 3 4 4 4 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 8 8 8 11 11 11 5 5 5 5 8 8 8 8 8 8 13 13 13 13 6 6 6 6 7 7 7 7 9 9 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 14 19 19 19 19 19 19 4 20 21 17 18 25 6 7 6 7 2 20 21 2 20 21 3 19 3 19 9 10 9 10 12 15 12 15 16 22 23 16 22 23 14 24 14 24 14 26 14 26 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 12 27 12 27 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 10 27 10 27 1 40 41 1 40 41 73.209 -169.1127 -49.1945 68.5434 -169.0001 -51.7538 -88.2486 89.7206 99.6141 -82.4167 88.9179 -27.682 -146.0475 -98.5993 144.8007 26.4353 173.7502 -6.5769 1.6924 -178.6348 0.6863 178.9118 -177.1896 1.0358 -179.0933 1.2644 -1.1538 179.2039 -145.4418 -22.6729 91.2141 36.3917 159.1605 -86.9524 -0.304 179.7211 177.9353 -2.0396 0.5263 -179.7038 -179.8307 -0.0608 -176.6518 -56.1701 63.1353 3.7133 124.195 -116.4996 55.4142 -65.8245 174.7936 -67.2517 171.5096 52.1277 177.6056 56.3669 -63.015 -0.2902 179.975 179.6848 -0.05 175.4492 -65.9407 56.021 57.1825 175.7926 -62.2457 -64.4426 54.1675 176.1292 58.1561 -61.6846 178.4461 -179.8516 60.3077 -59.5616 -58.5203 -178.3609 61.7698 0.1758 179.9105 -179.5927 0.142 95.7965 -20.4444 -144.6624 -83.8879 159.8711 35.6532 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00123 0.00170 0.00211 0.00254 0.00270 0.00297 0.00799 0.00998 0.01148 0.01460 0.01694 0.01734 0.01919 0.01980 0.02251 0.02356 0.02415 0.02522 0.02753 0.02904 0.03836 0.04023 0.04087 0.04304 0.04404 0.04487 0.04502 0.04600 0.04639 0.04644 0.05197 0.05671 0.05766 0.05821 0.06134 0.06977 0.07472 0.08166 0.09021 0.09700 0.10120 0.11338 0.11571 0.12043 0.12108 0.12115 0.12386 0.12409 0.12521 0.12551 0.12812 0.13720 0.14087 0.14415 0.14449 0.14802 0.14983 0.15379 0.15769 0.16228 0.18504 0.18958 0.19282 0.19371 0.19465 0.19759 0.20162 0.20213 0.21183 0.21522 0.22137 0.23512 0.24404 0.25011 0.25656 0.26653 0.28246 0.28617 0.29740 0.29865 0.30620 0.31046 0.31477 0.32679 0.32838 0.32903 0.33233 0.33286 0.33358 0.33432 0.33509 0.33561 0.33653 0.33821 0.34014 0.34192 0.34287 0.34361 0.34445 0.34583 0.34895 0.35208 0.35343 0.35593 0.35830 0.36293 0.36875 0.40811 0.41912 0.44101 0.45824 0.46830 0.49692 0.50351 0.54322 0.58547 0.79935 Angle between quadratic step and forces= 78.18 degrees. 1 2 0.00059731 0.00000021 0.00000016 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 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 3.43363 2.65177 2.73602 2.30778 2.72722 2.78182 2.59408 2.65419 2.66136 2.86234 2.64669 2.63548 2.85300 2.05921 2.06227 2.89542 2.05624 2.06957 2.62537 2.04603 2.88429 2.87516 2.07142 2.63076 2.04957 2.88627 2.04914 2.06150 2.06600 2.06886 2.06492 2.06499 2.06568 2.06618 2.06117 2.06691 2.06229 2.06625 2.06522 2.05198 2.05330 2.03822 2.05450 2.14762 2.07309 2.10449 2.04973 2.12840 2.12237 2.05096 2.10943 2.06917 2.10856 2.10544 1.99273 1.84156 1.95843 1.87423 1.87319 1.92179 2.01141 1.89928 1.88253 1.90264 1.92026 1.83990 2.11801 2.08504 2.08014 1.95079 1.83843 1.89641 1.96335 1.90205 1.91105 2.10164 2.08539 2.09614 2.14932 2.09026 2.04359 2.09803 2.09215 2.09300 1.93357 1.94880 1.95348 1.88578 1.87960 1.85896 1.93464 1.96364 1.91831 1.88757 1.88586 1.87108 1.91389 1.94631 1.92323 1.87144 1.89456 1.91304 1.93199 1.92212 1.92619 1.89171 1.89587 1.89509 1.92448 1.86438 1.85789 1.88071 1.98670 1.94623 1.27774 -2.95157 -0.85861 1.19631 -2.94961 -0.90328 -1.54023 1.56592 1.73859 -1.43844 1.55191 -0.48314 -2.54901 -1.72088 2.52725 0.46138 3.03251 -0.11479 0.02954 -3.11777 0.01198 3.12260 -3.09254 0.01808 -3.12577 0.02207 -0.02014 3.12770 -2.53844 -0.39572 1.59199 0.63515 2.77788 -1.51761 -0.00531 3.13672 3.10556 -0.03560 0.00919 -3.13642 -3.13864 -0.00106 -3.08316 -0.98035 1.10192 0.06481 2.16761 -2.03330 0.96716 -1.14885 3.05072 -1.17376 2.99341 0.90980 3.09980 0.98379 -1.09982 -0.00506 3.14116 3.13609 -0.00087 3.06217 -1.15088 0.97775 0.99802 3.06816 -1.08639 -1.12474 0.94540 3.07403 1.01501 -1.07660 3.11447 -3.13900 1.05257 -1.03955 -1.02137 -3.11299 1.07809 0.00307 3.14003 -3.13448 0.00248 1.67196 -0.35682 -2.52483 -1.46412 2.79028 0.62227 -0.00001 0.00002 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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 -0.00001 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 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 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 -0.00000 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 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00007 -0.00004 -0.00001 -0.00001 0.00004 0.00001 0.00001 -0.00003 -0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00002 -0.00000 -0.00001 0.00000 0.00004 0.00000 -0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00004 0.00007 -0.00007 -0.00000 -0.00005 0.00003 0.00003 -0.00010 -0.00001 0.00011 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00003 -0.00004 -0.00002 0.00010 0.00007 -0.00004 -0.00001 -0.00002 0.00006 -0.00006 -0.00002 0.00002 -0.00001 0.00005 0.00001 0.00004 -0.00006 -0.00001 -0.00003 -0.00000 0.00001 -0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00004 -0.00007 0.00004 -0.00001 0.00002 0.00001 -0.00000 0.00001 0.00002 -0.00003 -0.00000 -0.00004 -0.00001 -0.00000 -0.00000 0.00002 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00003 0.00005 0.00003 -0.00002 0.00002 -0.00004 -0.00016 -0.00021 -0.00012 -0.00006 -0.00010 -0.00011 -0.00013 0.00012 -0.00010 0.00015 0.00014 0.00018 0.00009 0.00010 0.00015 0.00006 0.00001 -0.00009 0.00003 -0.00006 0.00040 0.00040 0.00013 0.00013 -0.00031 -0.00016 -0.00005 0.00010 -0.00104 -0.00105 -0.00115 -0.00103 -0.00104 -0.00114 -0.00010 -0.00010 -0.00011 -0.00011 -0.00007 -0.00002 -0.00021 -0.00016 0.00111 0.00118 0.00118 0.00126 0.00133 0.00132 -0.00035 -0.00038 -0.00038 -0.00033 -0.00036 -0.00036 -0.00027 -0.00030 -0.00031 -0.00001 0.00000 -0.00001 -0.00000 -0.00002 -0.00005 -0.00001 -0.00002 -0.00005 -0.00002 0.00006 0.00003 0.00006 -0.00020 -0.00019 -0.00021 -0.00016 -0.00016 -0.00017 -0.00024 -0.00023 -0.00025 0.00009 0.00009 0.00004 0.00004 -0.00004 -0.00007 -0.00002 0.00005 0.00002 0.00008 -0.00004 0.00007 -0.00004 -0.00001 -0.00001 0.00004 0.00001 0.00001 -0.00003 -0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00002 -0.00000 -0.00001 0.00000 0.00004 0.00000 -0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00004 0.00007 -0.00007 -0.00000 -0.00005 0.00003 0.00003 -0.00010 -0.00001 0.00011 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00003 -0.00004 -0.00002 0.00010 0.00007 -0.00004 -0.00001 -0.00002 0.00006 -0.00006 -0.00002 0.00002 -0.00001 0.00005 0.00001 0.00004 -0.00006 -0.00001 -0.00003 -0.00000 0.00001 -0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00004 -0.00007 0.00004 -0.00001 0.00002 0.00001 -0.00000 0.00001 0.00002 -0.00003 -0.00000 -0.00004 -0.00001 -0.00000 -0.00000 0.00002 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00003 0.00005 0.00003 -0.00002 0.00002 -0.00004 -0.00016 -0.00021 -0.00012 -0.00006 -0.00010 -0.00011 -0.00013 0.00012 -0.00010 0.00015 0.00014 0.00018 0.00009 0.00010 0.00015 0.00006 0.00001 -0.00009 0.00003 -0.00006 0.00040 0.00040 0.00013 0.00013 -0.00031 -0.00016 -0.00005 0.00010 -0.00104 -0.00105 -0.00115 -0.00103 -0.00104 -0.00114 -0.00010 -0.00010 -0.00011 -0.00011 -0.00007 -0.00002 -0.00021 -0.00016 0.00111 0.00118 0.00118 0.00126 0.00133 0.00132 -0.00035 -0.00038 -0.00038 -0.00033 -0.00036 -0.00036 -0.00027 -0.00030 -0.00031 -0.00001 0.00000 -0.00001 -0.00000 -0.00002 -0.00005 -0.00001 -0.00002 -0.00005 -0.00002 0.00006 0.00003 0.00006 -0.00020 -0.00019 -0.00021 -0.00016 -0.00016 -0.00017 -0.00024 -0.00023 -0.00025 0.00009 0.00009 0.00004 0.00004 -0.00004 -0.00007 -0.00002 0.00005 0.00002 0.00008 3.43359 2.65184 2.73598 2.30777 2.72721 2.78186 2.59409 2.65420 2.66133 2.86234 2.64668 2.63550 2.85300 2.05920 2.06226 2.89540 2.05625 2.06957 2.62539 2.04602 2.88431 2.87518 2.07142 2.63075 2.04957 2.88630 2.04914 2.06149 2.06598 2.06887 2.06494 2.06499 2.06567 2.06618 2.06116 2.06690 2.06228 2.06625 2.06522 2.05198 2.05330 2.03826 2.05457 2.14755 2.07309 2.10444 2.04977 2.12842 2.12227 2.05095 2.10954 2.06915 2.10857 2.10545 1.99274 1.84154 1.95840 1.87418 1.87318 1.92190 2.01148 1.89924 1.88252 1.90262 1.92032 1.83984 2.11799 2.08506 2.08013 1.95084 1.83844 1.89646 1.96329 1.90204 1.91101 2.10164 2.08540 2.09614 2.14930 2.09028 2.04359 2.09804 2.09215 2.09299 1.93356 1.94883 1.95340 1.88582 1.87959 1.85898 1.93464 1.96364 1.91832 1.88759 1.88582 1.87107 1.91386 1.94631 1.92323 1.87144 1.89457 1.91307 1.93196 1.92212 1.92618 1.89172 1.89588 1.89510 1.92445 1.86443 1.85792 1.88069 1.98672 1.94619 1.27758 -2.95179 -0.85872 1.19625 -2.94970 -0.90338 -1.54036 1.56604 1.73849 -1.43829 1.55205 -0.48296 -2.54892 -1.72078 2.52740 0.46144 3.03252 -0.11488 0.02957 -3.11783 0.01238 3.12300 -3.09241 0.01821 -3.12607 0.02191 -0.02018 3.12780 -2.53948 -0.39677 1.59084 0.63412 2.77683 -1.51875 -0.00541 3.13663 3.10545 -0.03570 0.00912 -3.13644 -3.13885 -0.00122 -3.08205 -0.97918 1.10309 0.06606 2.16894 -2.03198 0.96681 -1.14923 3.05034 -1.17409 2.99305 0.90944 3.09953 0.98348 -1.10013 -0.00507 3.14116 3.13608 -0.00088 3.06215 -1.15093 0.97774 0.99800 3.06811 -1.08641 -1.12468 0.94543 3.07410 1.01482 -1.07679 3.11427 -3.13917 1.05241 -1.03972 -1.02161 -3.11322 1.07784 0.00316 3.14012 -3.13444 0.00251 1.67192 -0.35689 -2.52485 -1.46407 2.79030 0.62234 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.002813 0.000597 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.120635e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 577 A 558 A 558 877 577 76 76 1714.9324833887 41 41 41 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 -0.0529881561 0.000000 5.036218 0.000000 3.468145 3.491138 0.000000 3.419622 2.414137 2.282336 0.000000 3.589604 3.255221 3.600399 1.443183 0.000000 3.613222 3.568241 4.531880 2.473424 1.404534 0.000000 4.489100 4.340303 4.325818 2.437101 1.408334 2.459574 0.000000 4.715972 1.403258 2.762409 1.472077 2.495155 3.338088 3.309868 0.000000 3.504108 3.204518 4.592430 2.932868 2.548856 1.514687 3.851758 3.537233 0.000000 4.512742 4.823419 5.818558 3.732690 2.398262 1.400568 2.797202 4.562579 2.536197 0.000000 4.850064 1.447841 3.280247 3.088508 4.163403 4.376144 5.373321 2.428226 3.634783 5.723616 0.000000 5.228649 5.410902 5.662854 3.713005 2.409580 2.818475 1.394634 4.545360 4.332607 2.411309 6.504053 0.000000 2.748948 3.298240 1.221225 1.372730 2.475482 3.420178 3.252210 2.448906 3.697722 4.650944 3.437594 4.532918 0.000000 5.238039 5.611564 6.293008 4.215385 2.772860 2.432392 2.418450 5.057357 3.820176 1.389286 6.651373 1.392140 5.103772 0.000000 5.152446 4.784759 4.125287 2.846909 2.537894 3.840161 1.509741 3.477302 5.084304 4.306932 5.763246 2.523887 3.331396 3.804918 0.000000 3.721254 4.628324 5.724345 4.316407 3.810043 2.573231 4.980764 5.045332 1.532192 3.002675 4.807718 5.185823 4.836266 4.362926 6.310207 0.000000 5.807591 2.462754 3.400081 3.936104 5.222063 5.699648 6.252970 3.046647 5.115670 7.060592 1.526299 7.505605 4.013870 7.854179 6.302815 6.304727 0.000000 5.611781 2.361394 4.712252 4.290715 5.079605 4.896644 6.377298 3.673386 3.795491 6.114278 1.521467 7.332468 4.756219 7.220392 6.990829 4.664188 2.534000 0.000000 1.817000 4.629646 2.382447 2.475216 2.863035 3.585000 3.408672 3.838391 4.014005 4.553312 4.723097 4.420443 1.527348 4.906321 3.634480 4.779251 5.416682 5.871064 0.000000 5.459826 1.993619 3.707457 2.076783 2.540826 3.396921 3.017818 1.089687 3.880601 4.387869 3.308682 4.111828 3.258579 4.687163 3.176395 5.408892 3.900358 4.348962 4.498142 0.000000 5.100367 2.077935 2.368170 2.077215 3.319340 4.319631 3.934921 1.091308 4.505970 5.550929 2.660151 5.264631 2.515900 5.945805 3.696734 5.972993 2.701323 4.085979 4.013931 1.787773 0.000000 2.907101 2.775424 3.709446 2.486287 2.643313 2.131120 4.042684 3.119455 1.088114 3.390954 2.866730 4.806183 2.968833 4.548617 5.043163 2.148935 4.296052 3.235385 3.424290 3.750030 3.930336 0.000000 4.514404 2.810844 5.051648 3.316771 3.043177 2.123968 4.292303 3.462770 1.095170 2.999775 3.391128 4.762914 4.286095 4.242947 5.474923 2.167047 4.886901 3.284427 4.880074 3.668115 4.483800 1.736962 0.000000 4.978064 5.413862 6.638693 4.617071 3.384570 2.150726 3.879796 5.379238 2.733871 1.082713 6.216778 3.386391 5.498137 2.137590 5.389523 2.684130 7.643769 6.365203 5.344687 5.238953 6.408290 3.734994 3.105843 0.000000 3.839349 2.076815 2.650899 2.742612 3.845842 4.047563 5.113778 2.635497 3.282550 5.434201 1.096150 6.254231 2.759578 6.387274 5.548055 4.330918 2.149275 2.151636 3.867878 3.649782 2.869570 2.303934 3.373124 5.935117 0.000000 6.091756 6.315634 6.386602 4.581910 3.394972 3.903045 2.147157 5.345408 5.417068 3.393925 7.447496 1.084584 5.312842 2.151474 2.720962 6.238732 8.353211 8.334796 5.137420 4.818071 5.955116 5.872430 5.822545 4.279394 7.219727 0.000000 6.105577 6.621308 7.362024 5.299721 3.857209 3.410193 3.399282 6.110261 4.681698 2.146294 7.676828 2.149375 6.165786 1.084359 4.671991 4.994445 8.906537 8.160361 5.869463 5.677670 7.004662 5.495992 5.057942 2.457298 7.425070 2.476942 0.000000 6.037790 5.777473 5.156777 3.923401 3.438231 4.611877 2.153669 4.484156 5.967873 4.805233 6.819619 2.614673 4.388446 4.004004 1.090898 7.122965 7.332795 8.021076 4.528743 4.036669 4.679909 6.031537 6.342670 5.864607 6.634013 2.353184 4.679169 0.000000 5.637688 4.272336 3.956853 2.771921 2.840449 4.177041 2.166311 2.921469 5.252403 4.815867 5.311758 3.275300 3.389792 4.466139 1.093280 6.626242 5.681060 6.578523 4.107774 2.497474 2.990005 5.135891 5.459835 5.879430 5.275941 3.521009 5.366980 1.767566 0.000000 4.671952 5.062125 3.577253 2.884735 2.890234 4.220406 2.170778 3.727906 5.334749 4.825095 5.805722 3.235977 2.882749 4.440588 1.094793 6.488143 6.241246 7.130536 2.976747 3.727333 3.750649 5.110330 5.867357 5.890001 5.431907 3.452167 5.326030 1.764818 1.753325 0.000000 3.080346 5.248646 5.677973 4.465029 3.915060 2.814474 4.973106 5.451362 2.175601 3.137008 5.356691 5.134737 4.741743 4.353511 6.266654 1.092710 6.783904 5.405969 4.346075 5.875858 6.300628 2.542990 3.077831 2.894011 4.693233 6.140074 4.950713 7.045227 6.731217 6.306819 0.000000 4.676609 5.255579 6.664071 5.034503 4.295936 2.916365 5.306835 5.685933 2.196269 2.869018 5.610761 5.249987 5.713234 4.200909 6.738590 1.092744 7.131569 5.347854 5.642544 5.871641 6.687803 3.073236 2.516967 2.188452 5.265220 6.253893 4.633975 7.447042 7.081799 7.048817 1.769750 0.000000 4.090680 4.793902 5.993461 4.870275 4.627185 3.498955 5.895284 5.443982 2.164092 4.064707 4.690826 6.215452 5.278864 5.436685 7.146529 1.093112 6.162435 4.275060 5.325260 5.925104 6.305450 2.432974 2.520164 3.715224 4.228922 7.281219 6.072663 8.022842 7.370937 7.268539 1.768946 1.759436 0.000000 6.056213 3.396853 3.867262 4.745510 6.043006 6.425824 7.139955 4.044722 5.673852 7.805486 2.155889 8.391122 4.607061 8.681035 7.213552 6.687566 1.093375 2.756573 5.875493 4.954625 3.691304 4.769673 5.500253 8.320412 2.505796 9.267619 9.732432 8.263233 6.652853 7.050724 7.122265 7.572379 6.390306 0.000000 5.618361 2.791621 2.692550 3.632834 5.028465 5.749141 5.900674 2.840807 5.408670 7.112837 2.177240 7.233142 3.502865 7.756999 5.722096 6.670735 1.090722 3.484648 4.935103 3.725128 2.154722 4.552005 5.334748 7.816600 2.466553 8.000399 8.831702 6.730698 5.081827 5.547789 7.020710 7.533841 6.660277 1.758259 0.000000 6.775435 2.697531 4.299122 4.551919 5.744735 6.213573 6.694639 3.386074 5.671643 7.510274 2.162961 7.905289 4.847688 8.262343 6.706759 6.914929 1.093761 2.804543 6.312428 3.999863 3.049552 4.992084 5.255085 8.080694 3.059518 8.714483 9.286696 7.678061 5.957020 6.779379 7.506404 7.639099 6.778292 1.775583 1.785140 0.000000 5.291819 2.594579 5.044661 4.241864 4.745016 4.279793 6.090538 3.869363 3.017100 5.386260 2.163187 6.888137 4.832518 6.590017 6.920560 3.721224 3.480714 1.091315 5.760262 4.444243 4.518248 2.665583 2.439739 5.501328 2.484849 7.930243 7.467347 7.922491 6.640089 7.123257 4.557041 4.329745 3.302166 3.758847 4.317409 3.797476 0.000000 6.610650 2.616302 5.433551 4.886910 5.631246 5.481577 6.836308 3.991976 4.490966 6.620465 2.157645 7.759477 5.507424 7.666277 7.397128 5.420475 2.786911 1.093414 6.729350 4.471524 4.369764 4.095151 3.772951 6.863359 3.060422 8.720596 8.574432 8.379616 6.863613 7.648458 6.257765 5.963361 5.068658 3.105312 3.802359 2.612733 1.771810 0.000000 5.844049 3.328521 5.057420 5.035749 5.907168 5.705977 7.238242 4.538217 4.495483 6.939886 2.160177 8.222639 5.257746 8.093638 7.816639 5.138516 2.784378 1.092868 6.281098 5.318482 4.806919 3.818374 4.122174 7.139166 2.501538 9.238451 9.034909 8.874572 7.433872 7.842850 5.792314 5.892425 4.563227 2.557732 3.766769 3.166067 1.774024 1.775225 0.000000 2.371181 5.395814 2.492744 3.332375 3.876672 4.669605 4.254958 4.555040 5.051056 5.607244 5.333235 5.274431 2.126848 5.869388 4.173901 5.754437 5.789498 6.553538 1.085859 5.262629 4.497654 4.375305 5.904187 6.397274 4.445047 5.867455 6.798214 4.984729 4.620325 3.297239 5.252271 6.652347 6.221510 6.140596 5.174058 6.730186 6.558728 7.426401 6.851953 0.000000 2.366472 5.037753 3.232496 2.687573 2.548011 3.306189 2.727645 4.124946 4.105686 4.002705 5.395087 3.553437 2.203268 4.110501 3.054017 4.839740 6.181192 6.504058 1.086560 4.547407 4.429339 3.788782 4.995044 4.858835 4.641339 4.189550 5.013977 3.807416 3.772164 2.474108 4.357674 5.546610 5.569836 6.749850 5.703825 6.989025 6.284512 7.299454 7.030047 1.795817 0.000000 C15H22ClNO2 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 0 261.61899999999986 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;4;2;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3715,.5356,2.8796;1.9505,-.0098,-1.556;1.5046,-1.9319,1.3241;.1599,-.8773,-.1888;-1.1232,-.31,-.527;-1.2999,1.0828,-.5692;-2.1627,-1.2032,-.8514;1.1175,-1.1056,-1.2833;-.1595,2.0367,-.2796;-2.5655,1.5638,-.9275;2.9994,.2669,-.5971;-3.4071,-.6793,-1.2006;.4619,-1.352,1.0634;-3.6071,.6979,-1.2364;-1.9392,-2.6958,-.8147;-.5572,3.3334,.433;4.0735,-.8175,-.6045;3.5481,1.6323,-.9838;-.573,-1.1218,2.1628;.5398,-1.2661,-2.1932;1.6855,-2.0041,-1.036;.5882,1.5188,.3177;.335,2.2671,-1.2292;-2.7381,2.632,-.9656;2.5546,.3213,.4032;-4.2196,-1.3536,-1.4485;-4.5776,1.0966,-1.5104;-2.8299,-3.229,-1.1502;-1.1045,-2.9947,-1.4543;-1.7003,-3.0487,.1938;-1.0897,3.1186,1.3627;-1.194,3.9717,-.1843;.337,3.9114,.6806;4.8859,-.535,.0706;3.6801,-1.7726,-.2545;4.4833,-.9361,-1.6116;2.7577,2.3845,-.9665;3.9686,1.5969,-1.9925;4.3349,1.9366,-.289;-.3754,-1.8342,2.9581;-1.6014,-1.1849,1.8178; 0.4179227 0.2731327 0.2655794 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= 558 RedAO= T EigKep= 2.54D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 7.76D-07 NBFU= 555 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= 577 577 577 577 577 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1250.55356663888 -1250.55356664 1 1.245991994929e+03 -6.362811760475e+03 2.151386703674e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414900517 LenY= 1414567011 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= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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. 12667 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= 860000000 NMat= 123 IRICut= 307 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.23% of shell-pairs survive, threshold= 0.20 IRatSp=83. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 3.64D-14 1.00D-09 XBig12= 2.03D+02 6.10D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 3.64D-14 1.00D-09 XBig12= 5.02D+01 1.71D+00. 123 vectors produced by pass 2 Test12= 3.64D-14 1.00D-09 XBig12= 3.86D-01 5.73D-02. 123 vectors produced by pass 3 Test12= 3.64D-14 1.00D-09 XBig12= 1.19D-03 3.12D-03. 123 vectors produced by pass 4 Test12= 3.64D-14 1.00D-09 XBig12= 2.60D-06 1.65D-04. 100 vectors produced by pass 5 Test12= 3.64D-14 1.00D-09 XBig12= 3.39D-09 4.06D-06. 24 vectors produced by pass 6 Test12= 3.64D-14 1.00D-09 XBig12= 3.37D-12 1.47D-07. 3 vectors produced by pass 7 Test12= 3.64D-14 1.00D-09 XBig12= 4.03D-15 6.28D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 742 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.997 -1.182 211.407 14.280 1.869 167.266 317.029 -7.434 324.734 27.404 -0.173 252.845 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT60655.700S 2024-09-12T12:36:43.000 -101.55170 -19.12989 -19.10789 -14.35980 -10.29491 -10.25875 -10.24596 -10.22324 -10.22222 -10.20124 -10.19677 -10.18681 -10.18516 -10.18424 -10.18133 -10.17254 -10.16189 -10.15836 -10.15445 -9.46610 -7.23100 -7.22075 -7.22048 -1.06627 -1.04281 -0.95626 -0.86984 -0.86482 -0.80684 -0.78920 -0.77417 -0.73924 -0.73254 -0.70437 -0.69205 -0.67780 -0.64964 -0.63005 -0.59208 -0.57986 -0.56374 -0.53075 -0.52140 -0.51299 -0.49382 -0.48698 -0.46994 -0.45762 -0.45632 -0.45399 -0.44524 -0.44073 -0.43357 -0.43223 -0.42520 -0.41110 -0.40472 -0.39731 -0.38991 -0.38853 -0.38321 -0.38116 -0.37267 -0.36039 -0.35773 -0.35518 -0.34613 -0.34414 -0.32400 -0.31723 -0.31059 -0.28593 -0.28118 -0.27222 -0.25690 -0.25468 -0.04195 -0.03098 -0.02474 -0.00588 0.00420 0.00915 0.01247 0.02277 0.02480 0.02964 0.03240 0.03911 0.04601 0.04706 0.04738 0.05498 0.06052 0.06151 0.06674 0.06839 0.07310 0.07362 0.08113 0.08420 0.08700 0.08888 0.09456 0.09652 0.10228 0.10410 0.10810 0.11121 0.11721 0.11861 0.12085 0.12419 0.12895 0.12991 0.13455 0.14201 0.14239 0.14423 0.14918 0.15006 0.15362 0.15786 0.16154 0.16512 0.16954 0.17386 0.17699 0.18042 0.18308 0.18510 0.18920 0.19016 0.19255 0.19658 0.19683 0.20016 0.20371 0.20656 0.21137 0.21324 0.21500 0.21795 0.22079 0.22393 0.22699 0.22943 0.23407 0.23750 0.24014 0.24084 0.24420 0.25024 0.25180 0.25524 0.25895 0.25973 0.26557 0.27130 0.27525 0.27623 0.28258 0.28499 0.28771 0.29321 0.29622 0.29887 0.29991 0.30585 0.31026 0.31503 0.31910 0.32555 0.33156 0.33363 0.34178 0.34609 0.35331 0.36324 0.37006 0.37169 0.38131 0.38455 0.38664 0.39268 0.39765 0.40209 0.41318 0.41835 0.42647 0.42918 0.43633 0.44271 0.45246 0.46161 0.46794 0.46930 0.48083 0.48563 0.48865 0.49931 0.50791 0.51652 0.51750 0.52479 0.52631 0.53610 0.53663 0.53676 0.54527 0.55165 0.56159 0.56642 0.57128 0.57778 0.57878 0.58716 0.59905 0.61106 0.61439 0.62096 0.62356 0.63210 0.63350 0.64289 0.65220 0.66153 0.66584 0.66919 0.67047 0.68204 0.69040 0.69615 0.69759 0.70057 0.70529 0.70966 0.71293 0.71419 0.71881 0.72266 0.72406 0.73343 0.73689 0.74211 0.74755 0.75525 0.76117 0.76734 0.77002 0.77287 0.78131 0.78624 0.79177 0.79917 0.81360 0.81931 0.83097 0.83113 0.84226 0.84309 0.86141 0.87517 0.89465 0.89728 0.91770 0.92125 0.93372 0.94075 0.94317 0.95247 0.96042 0.97075 0.98578 0.99936 1.00558 1.00972 1.02383 1.03045 1.03952 1.04769 1.05918 1.06997 1.07862 1.09012 1.09623 1.09901 1.11510 1.13129 1.14671 1.15269 1.15806 1.19015 1.19621 1.21406 1.23261 1.23523 1.24642 1.26281 1.27444 1.28235 1.28431 1.31555 1.32562 1.33629 1.34676 1.36101 1.36308 1.37549 1.40065 1.40170 1.42318 1.43342 1.44798 1.46151 1.47043 1.47622 1.48365 1.49016 1.49935 1.50105 1.51489 1.51861 1.52736 1.53460 1.53976 1.55118 1.55923 1.56403 1.56859 1.56934 1.58117 1.58772 1.59336 1.59608 1.60058 1.60739 1.61889 1.62513 1.63160 1.63625 1.64477 1.65537 1.66466 1.66844 1.66978 1.67754 1.68525 1.69730 1.70215 1.70918 1.71879 1.73145 1.74048 1.74570 1.76183 1.76654 1.77135 1.77946 1.79240 1.79818 1.80951 1.82140 1.82619 1.84056 1.85079 1.85437 1.86557 1.87723 1.88130 1.89066 1.90135 1.90833 1.91558 1.91925 1.92927 1.93888 1.95474 1.97157 1.98780 1.99327 2.00717 2.02875 2.04066 2.04674 2.06915 2.07477 2.08827 2.09739 2.11807 2.12158 2.14074 2.14970 2.16171 2.17512 2.17817 2.19684 2.21129 2.21916 2.24196 2.25816 2.26322 2.27740 2.27869 2.28573 2.30832 2.32682 2.34453 2.35876 2.37388 2.38739 2.39771 2.40533 2.40833 2.41574 2.43908 2.45036 2.46167 2.47169 2.48215 2.49573 2.50461 2.51270 2.51365 2.53081 2.53366 2.54772 2.55527 2.55846 2.56401 2.56928 2.57652 2.59880 2.60305 2.60655 2.61358 2.62299 2.64234 2.64988 2.65985 2.67308 2.67954 2.68491 2.69130 2.69976 2.71008 2.71319 2.72054 2.73025 2.74331 2.74602 2.76442 2.76595 2.77263 2.78914 2.79601 2.82276 2.82975 2.83663 2.85074 2.85905 2.87620 2.88789 2.89033 2.90833 2.91325 2.92877 2.94478 2.98508 2.99019 2.99215 3.00754 3.03002 3.03890 3.04502 3.06429 3.08771 3.10022 3.14645 3.14899 3.17861 3.19137 3.21183 3.22030 3.24793 3.26574 3.27170 3.29642 3.34917 3.38720 3.42234 3.43147 3.44315 3.46546 3.49487 3.56782 3.58620 3.63516 3.69014 3.76658 3.77332 3.78830 3.80764 3.81204 3.82186 3.82525 3.83726 3.84588 3.85904 3.86280 3.87919 3.90134 3.99854 4.01745 4.06842 4.10467 4.12446 4.14748 4.16599 4.19873 4.21466 4.33201 4.34684 4.41480 4.85236 4.86707 5.01126 5.14530 5.21226 5.26122 5.42185 5.73547 5.81271 9.84134 23.61733 23.81043 23.82512 23.86737 23.89615 23.91589 23.93007 23.95651 23.98262 23.99169 23.99368 24.00820 24.07387 24.09312 24.18183 25.99854 26.16520 26.58226 35.60794 49.96687 50.04215 215.84654 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 Cl 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 0.059482 -0.014284 -0.263939 0.227227 -0.057067 0.563045 -0.014427 0.167472 -0.227316 -0.453756 -0.084864 -0.352624 0.079174 -0.253372 -0.410878 -0.776858 -0.511863 -0.518124 -0.621520 0.176951 0.156590 0.155551 0.188988 0.118416 0.171618 0.117665 0.126148 0.150516 0.158891 0.160174 0.159044 0.134696 0.146284 0.140132 0.155912 0.150115 0.141267 0.148544 0.142255 0.237573 0.227159 -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 Cl O O N C C C C C C C C C C C C C C C 0.059482 -0.014284 -0.263939 0.227227 -0.057067 0.563045 -0.014427 0.501013 0.117223 -0.335341 0.086753 -0.234959 0.079174 -0.127223 0.058704 -0.336833 -0.065703 -0.086058 -0.156787 -0.00000 -9.24534252e-01 -1.16391510e-01 -5.64052334e-01 2.25997258e+02 -1.18222373e+00 2.11407053e+02 1.42800533e+01 1.86880658e+00 1.67266431e+02 -6.8359 -4.2784 -0.0011 0.0011 0.0012 3.0993 35.1285 38.8372 57.8796 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.1266 38.8359 57.8772 65.8720 69.3924 79.5317 98.4462 112.5704 126.4814 134.8029 152.8752 178.6560 192.0286 196.6569 218.2417 239.8714 247.6584 262.1394 305.4497 338.0928 339.4838 371.9675 391.2971 414.2494 415.9513 462.9325 472.7052 506.8102 536.0644 548.3613 561.8582 579.3779 620.5485 673.2059 709.4219 761.0912 775.7018 782.7704 795.2165 798.1321 816.1410 900.5255 910.1221 912.6474 926.3464 931.9039 942.4985 956.6952 994.0661 1003.9087 1033.5832 1038.5838 1061.1339 1076.4339 1078.2813 1100.7536 1110.0158 1137.0167 1142.9117 1162.7654 1186.9844 1201.0699 1205.5559 1249.3144 1272.5230 1281.6749 1297.3589 1299.8994 1314.6063 1335.2830 1369.8865 1374.8956 1388.6580 1402.5460 1411.3156 1416.0057 1420.9839 1425.2252 1436.5554 1466.3910 1472.8723 1477.0766 1481.1303 1486.8209 1489.2014 1491.7170 1499.0343 1501.0246 1503.3825 1508.5940 1513.7525 1518.5895 1625.2760 1629.9299 1724.9005 3022.3832 3025.0546 3027.8676 3029.1293 3033.4536 3034.8968 3063.5480 3073.5423 3085.6592 3091.4517 3098.3882 3101.8230 3109.2571 3109.7062 3112.4376 3115.6087 3121.1134 3126.0384 3159.6990 3175.5202 3180.9383 3192.5193 7.2329 4.4719 2.8331 3.4109 4.2020 4.0547 5.6368 3.7165 3.1060 1.2740 2.1069 3.4260 3.9198 3.3325 1.1215 1.6955 1.3809 1.7417 2.9726 2.8284 2.4554 2.7796 2.9950 4.0527 2.9110 2.8342 2.6511 3.2590 3.6419 4.4370 5.2022 3.4967 3.8352 7.1284 4.7193 2.4375 2.0218 2.0177 2.7339 6.3397 1.6348 3.3954 2.4507 1.3480 1.9223 3.0592 1.3406 1.3174 1.3293 1.7174 3.5359 1.7872 1.6379 2.2364 5.5405 1.9535 1.8592 1.6631 1.8280 1.8949 1.3706 1.9582 1.2304 3.6928 1.8056 1.9882 1.4630 1.4548 2.6325 1.6563 1.3163 1.5458 1.3145 1.4852 1.4509 1.2531 1.2700 1.2420 1.3275 1.4630 1.3048 1.0839 1.1110 1.0590 1.1370 1.1004 1.3713 1.1341 1.0751 1.1416 1.4225 1.0504 6.8086 5.2220 10.0809 1.0801 1.0396 1.0390 1.0350 1.0475 1.0617 1.0573 1.0964 1.1005 1.1020 1.1008 1.1013 1.0983 1.0586 1.1013 1.1026 1.1076 1.0895 1.0869 1.0922 1.1125 1.0941 0.0053 0.0040 0.0056 0.0087 0.0119 0.0151 0.0322 0.0277 0.0293 0.0136 0.0290 0.0644 0.0852 0.0759 0.0315 0.0575 0.0499 0.0705 0.1634 0.1905 0.1667 0.2266 0.2702 0.4097 0.2967 0.3579 0.3490 0.4932 0.6166 0.7861 0.9676 0.6916 0.8702 1.9034 1.3994 0.8319 0.7168 0.7284 1.0186 2.3794 0.6416 1.6223 1.1960 0.6615 0.9719 1.5653 0.7016 0.7104 0.7739 1.0198 2.2256 1.1358 1.0866 1.5268 3.7955 1.3946 1.3497 1.2668 1.4069 1.5095 1.1378 1.6643 1.0536 3.3958 1.7227 1.9242 1.4508 1.4484 2.6804 1.7399 1.4554 1.7216 1.4935 1.7213 1.7027 1.4803 1.5109 1.4864 1.6141 1.8535 1.6677 1.3933 1.4360 1.3794 1.4856 1.4427 1.8156 1.5055 1.4316 1.5308 1.9205 1.4272 10.5965 8.1738 17.6717 5.8134 5.6051 5.6121 5.5954 5.6790 5.7614 5.8463 6.1026 6.1736 6.2054 6.2263 6.2431 6.2559 6.0314 6.2857 6.3060 6.3572 6.2730 6.3933 6.4888 6.6322 6.5699 0.7020 0.3736 0.3360 0.4024 0.9101 0.0450 2.3352 0.9756 2.8804 1.3547 0.2216 0.7551 0.5936 0.9596 0.1326 0.6646 0.6608 0.3633 0.5898 1.8351 13.3141 3.8186 3.8052 2.2646 2.6448 13.4001 3.9760 0.3780 0.4536 2.0303 6.5944 11.1764 3.2918 46.3435 4.1771 2.8558 13.5820 12.7322 4.9730 1.7506 26.4034 3.2319 11.0019 0.9209 6.6155 3.7720 0.3088 1.8832 0.6016 1.1495 54.5179 15.7648 0.1104 31.6567 179.3631 16.0262 33.5242 4.1926 26.3919 6.7034 27.8421 27.5505 1.4550 10.2058 5.3134 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Gaussian 16 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C15H22ClNO2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.61899999999986 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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 propisochlor CONF44 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 35 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 34.9688527 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 3 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 14.2400000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 577 A 558 A 558 877 577 76 76 1714.9324833887 41 41 41 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 -0.0529881561 0.000000 5.036218 0.000000 3.468145 3.491138 0.000000 3.419622 2.414137 2.282336 0.000000 3.589604 3.255221 3.600399 1.443183 0.000000 3.613222 3.568241 4.531880 2.473424 1.404534 0.000000 4.489100 4.340303 4.325818 2.437101 1.408334 2.459574 0.000000 4.715972 1.403258 2.762409 1.472077 2.495155 3.338088 3.309868 0.000000 3.504108 3.204518 4.592430 2.932868 2.548856 1.514687 3.851758 3.537233 0.000000 4.512742 4.823419 5.818558 3.732690 2.398262 1.400568 2.797202 4.562579 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5.395087 3.553437 2.203268 4.110501 3.054017 4.839740 6.181192 6.504058 1.086560 4.547407 4.429339 3.788782 4.995044 4.858835 4.641339 4.189550 5.013977 3.807416 3.772164 2.474108 4.357674 5.546610 5.569836 6.749850 5.703825 6.989025 6.284512 7.299454 7.030047 1.795817 0.000000 C15H22ClNO2 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 0 261.61899999999986 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;4;2;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3715,.5356,2.8796;1.9505,-.0098,-1.556;1.5046,-1.9319,1.3241;.1599,-.8773,-.1888;-1.1232,-.31,-.527;-1.2999,1.0828,-.5692;-2.1627,-1.2032,-.8514;1.1175,-1.1056,-1.2833;-.1595,2.0367,-.2796;-2.5655,1.5638,-.9275;2.9994,.2669,-.5971;-3.4071,-.6793,-1.2006;.4619,-1.352,1.0634;-3.6071,.6979,-1.2364;-1.9392,-2.6958,-.8147;-.5572,3.3334,.433;4.0735,-.8175,-.6045;3.5481,1.6323,-.9838;-.573,-1.1218,2.1628;.5398,-1.2661,-2.1932;1.6855,-2.0041,-1.036;.5882,1.5188,.3177;.335,2.2671,-1.2292;-2.7381,2.632,-.9656;2.5546,.3213,.4032;-4.2196,-1.3536,-1.4485;-4.5776,1.0966,-1.5104;-2.8299,-3.229,-1.1502;-1.1045,-2.9947,-1.4543;-1.7003,-3.0487,.1938;-1.0897,3.1186,1.3627;-1.194,3.9717,-.1843;.337,3.9114,.6806;4.8859,-.535,.0706;3.6801,-1.7726,-.2545;4.4833,-.9361,-1.6116;2.7577,2.3845,-.9665;3.9686,1.5969,-1.9925;4.3349,1.9366,-.289;-.3754,-1.8342,2.9581;-1.6014,-1.1849,1.8178; 0.4179227 0.2731327 0.2655794 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= 558 RedAO= T EigKep= 2.54D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 7.76D-07 NBFU= 555 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= 577 577 577 577 577 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1250.55356663898 -1250.55356664 1 1.245991994846e+03 -6.362811760616e+03 2.151386703899e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414900517 LenY= 1414567011 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. PT422.600S 2024-09-12T12:37:38.000 -101.55170 -19.12989 -19.10789 -14.35980 -10.29491 -10.25875 -10.24596 -10.22324 -10.22222 -10.20124 -10.19677 -10.18681 -10.18516 -10.18424 -10.18133 -10.17254 -10.16189 -10.15836 -10.15445 -9.46610 -7.23100 -7.22075 -7.22048 -1.06627 -1.04281 -0.95626 -0.86984 -0.86482 -0.80684 -0.78920 -0.77417 -0.73924 -0.73254 -0.70437 -0.69205 -0.67780 -0.64964 -0.63005 -0.59208 -0.57986 -0.56374 -0.53075 -0.52140 -0.51299 -0.49382 -0.48698 -0.46994 -0.45762 -0.45632 -0.45399 -0.44524 -0.44073 -0.43357 -0.43223 -0.42520 -0.41110 -0.40472 -0.39731 -0.38991 -0.38853 -0.38321 -0.38116 -0.37267 -0.36039 -0.35773 -0.35518 -0.34613 -0.34414 -0.32400 -0.31723 -0.31059 -0.28593 -0.28118 -0.27222 -0.25690 -0.25468 -0.04195 -0.03098 -0.02474 -0.00588 0.00420 0.00915 0.01247 0.02277 0.02480 0.02964 0.03240 0.03911 0.04601 0.04706 0.04738 0.05498 0.06052 0.06151 0.06674 0.06839 0.07310 0.07362 0.08113 0.08420 0.08700 0.08888 0.09456 0.09652 0.10228 0.10410 0.10810 0.11121 0.11721 0.11861 0.12085 0.12419 0.12895 0.12991 0.13455 0.14201 0.14239 0.14423 0.14918 0.15006 0.15362 0.15786 0.16154 0.16512 0.16954 0.17386 0.17699 0.18042 0.18308 0.18510 0.18920 0.19016 0.19255 0.19658 0.19683 0.20016 0.20371 0.20656 0.21137 0.21324 0.21500 0.21795 0.22079 0.22393 0.22699 0.22943 0.23407 0.23750 0.24014 0.24084 0.24420 0.25024 0.25180 0.25524 0.25895 0.25973 0.26557 0.27130 0.27525 0.27623 0.28258 0.28499 0.28771 0.29321 0.29622 0.29887 0.29991 0.30585 0.31026 0.31503 0.31910 0.32555 0.33156 0.33363 0.34178 0.34609 0.35331 0.36324 0.37006 0.37169 0.38131 0.38455 0.38664 0.39268 0.39765 0.40209 0.41318 0.41835 0.42647 0.42918 0.43633 0.44271 0.45246 0.46161 0.46794 0.46930 0.48083 0.48563 0.48865 0.49931 0.50791 0.51652 0.51750 0.52479 0.52631 0.53610 0.53663 0.53676 0.54527 0.55165 0.56159 0.56642 0.57128 0.57778 0.57878 0.58716 0.59905 0.61106 0.61439 0.62096 0.62356 0.63210 0.63350 0.64289 0.65220 0.66153 0.66584 0.66919 0.67047 0.68204 0.69040 0.69615 0.69759 0.70057 0.70529 0.70966 0.71293 0.71419 0.71881 0.72266 0.72406 0.73343 0.73689 0.74211 0.74755 0.75525 0.76117 0.76734 0.77002 0.77287 0.78131 0.78624 0.79177 0.79917 0.81360 0.81931 0.83097 0.83113 0.84226 0.84309 0.86141 0.87517 0.89465 0.89728 0.91770 0.92125 0.93372 0.94075 0.94317 0.95247 0.96042 0.97075 0.98578 0.99936 1.00558 1.00972 1.02383 1.03045 1.03952 1.04769 1.05918 1.06997 1.07862 1.09012 1.09623 1.09901 1.11510 1.13129 1.14671 1.15269 1.15806 1.19015 1.19621 1.21406 1.23261 1.23523 1.24642 1.26281 1.27444 1.28235 1.28431 1.31555 1.32562 1.33629 1.34676 1.36101 1.36308 1.37549 1.40065 1.40170 1.42318 1.43342 1.44798 1.46151 1.47043 1.47622 1.48365 1.49016 1.49935 1.50105 1.51489 1.51861 1.52736 1.53460 1.53976 1.55118 1.55923 1.56403 1.56859 1.56934 1.58117 1.58772 1.59336 1.59608 1.60058 1.60739 1.61889 1.62513 1.63160 1.63625 1.64477 1.65537 1.66466 1.66844 1.66978 1.67754 1.68525 1.69730 1.70215 1.70918 1.71879 1.73145 1.74048 1.74570 1.76183 1.76654 1.77135 1.77946 1.79240 1.79818 1.80951 1.82140 1.82619 1.84056 1.85079 1.85437 1.86557 1.87723 1.88130 1.89066 1.90135 1.90833 1.91558 1.91925 1.92927 1.93888 1.95474 1.97157 1.98780 1.99327 2.00717 2.02875 2.04066 2.04674 2.06915 2.07477 2.08827 2.09739 2.11807 2.12158 2.14074 2.14970 2.16171 2.17512 2.17817 2.19684 2.21129 2.21916 2.24196 2.25816 2.26322 2.27740 2.27869 2.28573 2.30832 2.32682 2.34453 2.35876 2.37388 2.38739 2.39771 2.40533 2.40833 2.41574 2.43908 2.45036 2.46167 2.47169 2.48215 2.49573 2.50461 2.51270 2.51365 2.53081 2.53366 2.54772 2.55527 2.55846 2.56401 2.56928 2.57652 2.59880 2.60305 2.60655 2.61358 2.62299 2.64234 2.64988 2.65985 2.67308 2.67954 2.68491 2.69130 2.69976 2.71008 2.71319 2.72054 2.73025 2.74331 2.74602 2.76442 2.76595 2.77263 2.78914 2.79601 2.82276 2.82975 2.83663 2.85074 2.85905 2.87620 2.88789 2.89033 2.90833 2.91325 2.92877 2.94478 2.98508 2.99019 2.99215 3.00754 3.03002 3.03890 3.04502 3.06429 3.08771 3.10022 3.14645 3.14899 3.17861 3.19137 3.21183 3.22030 3.24793 3.26574 3.27170 3.29642 3.34917 3.38720 3.42234 3.43147 3.44315 3.46546 3.49487 3.56782 3.58620 3.63516 3.69014 3.76658 3.77332 3.78830 3.80764 3.81204 3.82186 3.82525 3.83726 3.84588 3.85904 3.86280 3.87919 3.90134 3.99854 4.01745 4.06842 4.10467 4.12446 4.14748 4.16599 4.19873 4.21466 4.33201 4.34684 4.41480 4.85236 4.86707 5.01126 5.14530 5.21226 5.26122 5.42185 5.73547 5.81271 9.84134 23.61733 23.81043 23.82512 23.86737 23.89615 23.91589 23.93007 23.95651 23.98262 23.99169 23.99368 24.00820 24.07387 24.09312 24.18183 25.99854 26.16520 26.58226 35.60794 49.96687 50.04215 215.84654 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 Cl 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 0.059482 -0.014284 -0.263939 0.227227 -0.057067 0.563045 -0.014427 0.167472 -0.227316 -0.453756 -0.084864 -0.352623 0.079174 -0.253372 -0.410877 -0.776858 -0.511863 -0.518124 -0.621520 0.176951 0.156590 0.155551 0.188988 0.118416 0.171618 0.117665 0.126148 0.150516 0.158891 0.160174 0.159044 0.134696 0.146285 0.140132 0.155912 0.150115 0.141267 0.148544 0.142255 0.237573 0.227159 -0.00000 -2.3499 -0.2958 -1.4337 2.7686 -118.5806 -119.4021 -131.1232 6.4722 0.1834 1.8832 4.4547 3.6332 -8.0879 6.4722 0.1834 1.8832 2.1229 0.5590 10.0454 -15.8609 5.3355 -11.5358 -2.0955 -11.9158 -5.8686 13.2018 -3536.2050 -1960.1670 -1626.3117 19.8724 57.3253 15.1123 14.0938 -30.3515 -10.8967 -926.8594 -901.0914 -570.8141 13.8394 -8.7429 17.0715 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON09 ALCAMI 2024-09-12T00:00:00.000 0 Wavefunction propisochlor CONF44 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1250.5535666 RMSD=4.657e-09 Dipole=0.7959073,-0.4804109,-0.5676291 Quadrupole=4.3638506,-3.3558722,-1.0079784,1.7347319,-4.4423388,-3.7337321 PG=C01 [X(C15H22Cl1N1O2)] 0 0.7689813738 1.1563977753 2.5722038242 0 -2.278026193 -0.3932339402 -1.1261572265 0 -0.9270718648 2.644758359 -0.0614661196 0 -0.1233240755 0.6006978519 -0.6818402366 0 0.9453087572 -0.3692033291 -0.6722843245 0 0.8649169126 -1.5129515907 0.1389457446 0 2.0357523558 -0.1419563996 -1.5340819222 0 -1.2294616176 0.3912814974 -1.6303208683 0 -0.3404831964 -1.7807307519 1.0162043512 0 1.9275869171 -2.4234096198 0.0807284443 0 -3.1411269195 0.2257801028 -0.1422253506 0 3.0724396485 -1.0745491169 -1.557653776 0 -0.0764293932 1.773334039 0.0302785357 0 3.0185404975 -2.2087864054 -0.7522624268 0 2.0873455923 1.0878754277 -2.4082501451 0 -0.0373252182 -2.4696966704 2.350758359 0 -3.989044933 1.338308382 -0.7528834865 0 -3.9858776705 -0.9071042347 0.4215389051 0 1.1048716818 1.9638442716 0.9795025343 0 -0.8305605022 -0.165298984 -2.4779725086 0 -1.5701482324 1.3759544091 -1.954827819 0 -0.8490467409 -0.8387171073 1.2110501375 0 -1.0506167297 -2.3806906502 0.4372771739 0 1.9004272876 -3.3137079203 0.6962759281 0 -2.5180095602 0.6487734293 0.6542333687 0 3.9218612034 -0.9120608996 -2.212178604 0 3.8283852666 -2.9294264871 -0.7780444837 0 2.9696269403 1.0702242007 -3.0495968163 0 1.2046064798 1.1650503518 -3.0486218873 0 2.1242042943 2.0084976892 -1.8169224175 0 0.7026450509 -1.9033632293 2.9214828744 0 0.3393797195 -3.4871157149 2.2202125162 0 -0.9487277584 -2.5368401098 2.9505345573 0 -4.6831317973 1.725942137 -0.002248153 0 -3.3726114524 2.1745192055 -1.0852025641 0 -4.5686578726 0.9517166732 -1.5960377649 0 -3.3515613272 -1.6837065064 0.8522364384 0 -4.5906181177 -1.3559923546 -0.3711410888 0 -4.6550323934 -0.5315901095 1.1997302736 0 1.2004961036 3.0267331353 1.1800332782 0 2.036270325 1.5424847069 0.6113094928 Gaussian 16 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C15H22ClNO2)] 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 0 261.61899999999986 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;4;2;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.769,1.1564,2.5722;-2.278,-.3932,-1.1262;-.9271,2.6448,-.0615;-.1233,.6007,-.6818;.9453,-.3692,-.6723;.8649,-1.513,.1389;2.0358,-.142,-1.5341;-1.2295,.3913,-1.6303;-.3405,-1.7807,1.0162;1.9276,-2.4234,.0807;-3.1411,.2258,-.1422;3.0724,-1.0745,-1.5577;-.0764,1.7733,.0303;3.0185,-2.2088,-.7523;2.0873,1.0879,-2.4082;-.0373,-2.4697,2.3508;-3.989,1.3383,-.7529;-3.9859,-.9071,.4215;1.1049,1.9638,.9795;-.8306,-.1653,-2.478;-1.5701,1.376,-1.9548;-.849,-.8387,1.211;-1.0506,-2.3807,.4373;1.9004,-3.3137,.6963;-2.518,.6488,.6542;3.9219,-.9121,-2.2122;3.8284,-2.9294,-.778;2.9696,1.0702,-3.0496;1.2046,1.165,-3.0486;2.1242,2.0085,-1.8169;.7026,-1.9034,2.9215;.3394,-3.4871,2.2202;-.9487,-2.5368,2.9505;-4.6831,1.7259,-.0022;-3.3726,2.1745,-1.0852;-4.5687,.9517,-1.596;-3.3516,-1.6837,.8522;-4.5906,-1.356,-.3711;-4.655,-.5316,1.1997;1.2005,3.0267,1.18;2.0363,1.5425,.6113; 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 propisochlor CONF44 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 35 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 34.9688527 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 3 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 14.2400000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 577 A 558 A 558 877 577 76 76 1714.9324833887 41 41 41 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 -0.0529881561 0.000000 5.036218 0.000000 3.468145 3.491138 0.000000 3.419622 2.414137 2.282336 0.000000 3.589604 3.255221 3.600399 1.443183 0.000000 3.613222 3.568241 4.531880 2.473424 1.404534 0.000000 4.489100 4.340303 4.325818 2.437101 1.408334 2.459574 0.000000 4.715972 1.403258 2.762409 1.472077 2.495155 3.338088 3.309868 0.000000 3.504108 3.204518 4.592430 2.932868 2.548856 1.514687 3.851758 3.537233 0.000000 4.512742 4.823419 5.818558 3.732690 2.398262 1.400568 2.797202 4.562579 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5.395087 3.553437 2.203268 4.110501 3.054017 4.839740 6.181192 6.504058 1.086560 4.547407 4.429339 3.788782 4.995044 4.858835 4.641339 4.189550 5.013977 3.807416 3.772164 2.474108 4.357674 5.546610 5.569836 6.749850 5.703825 6.989025 6.284512 7.299454 7.030047 1.795817 0.000000 C15H22ClNO2 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 0 261.61899999999986 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;4;2;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3715,.5356,2.8796;1.9505,-.0098,-1.556;1.5046,-1.9319,1.3241;.1599,-.8773,-.1888;-1.1232,-.31,-.527;-1.2999,1.0828,-.5692;-2.1627,-1.2032,-.8514;1.1175,-1.1056,-1.2833;-.1595,2.0367,-.2796;-2.5655,1.5638,-.9275;2.9994,.2669,-.5971;-3.4071,-.6793,-1.2006;.4619,-1.352,1.0634;-3.6071,.6979,-1.2364;-1.9392,-2.6958,-.8147;-.5572,3.3334,.433;4.0735,-.8175,-.6045;3.5481,1.6323,-.9838;-.573,-1.1218,2.1628;.5398,-1.2661,-2.1932;1.6855,-2.0041,-1.036;.5882,1.5188,.3177;.335,2.2671,-1.2292;-2.7381,2.632,-.9656;2.5546,.3213,.4032;-4.2196,-1.3536,-1.4485;-4.5776,1.0966,-1.5104;-2.8299,-3.229,-1.1502;-1.1045,-2.9947,-1.4543;-1.7003,-3.0487,.1938;-1.0897,3.1186,1.3627;-1.194,3.9717,-.1843;.337,3.9114,.6806;4.8859,-.535,.0706;3.6801,-1.7726,-.2545;4.4833,-.9361,-1.6116;2.7577,2.3845,-.9665;3.9686,1.5969,-1.9925;4.3349,1.9366,-.289;-.3754,-1.8342,2.9581;-1.6014,-1.1849,1.8178; 0.4179227 0.2731327 0.2655794 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= 558 RedAO= T EigKep= 2.54D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 7.76D-07 NBFU= 555 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= 577 577 577 577 577 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1250.55356663898 -1250.55356664 1 1.245991994846e+03 -6.362811760616e+03 2.151386703899e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414900517 LenY= 1414567011 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 4.6983 263.89 0.0035 0.000 72 77 0.14587 73 77 0.27040 75 77 0.23488 76 77 0.57512 -1250.38090758 2 Singlet-A 5.1007 243.08 0.0045 0.000 73 79 -0.11793 75 77 0.36827 75 78 0.34338 75 79 0.19510 76 77 -0.14366 76 78 -0.26657 76 79 0.30125 3 Singlet-A 5.1657 240.02 0.0016 0.000 75 77 0.51865 75 78 -0.25382 75 79 -0.14981 76 77 -0.26191 76 78 0.16078 76 79 -0.17538 4 Singlet-A 5.4242 228.57 0.0003 0.000 72 77 0.25419 73 77 0.54589 75 77 -0.19059 76 77 -0.26677 5 Singlet-A 5.5197 224.62 0.0140 0.000 74 77 -0.14687 74 78 -0.21757 75 78 0.26674 75 79 -0.14542 76 78 0.52163 76 79 0.23555 6 Singlet-A 5.6065 221.14 0.0425 0.000 72 77 0.12486 74 77 0.59962 74 78 0.22144 75 78 0.12359 75 79 -0.10304 76 78 0.15112 7 Singlet-A 5.6538 219.29 0.0044 0.000 72 77 -0.11832 72 78 -0.11934 73 78 0.13757 74 77 -0.26751 74 78 0.58615 75 78 0.10184 75 79 -0.10833 8 Singlet-A 5.8629 211.47 0.0471 0.000 73 78 0.18028 74 79 0.47685 75 78 0.18916 75 79 0.12170 76 79 -0.39731 9 Singlet-A 5.8850 210.68 0.0424 0.000 72 77 0.59653 73 77 -0.28569 74 77 -0.13577 10 Singlet-A 5.9748 207.51 0.0909 0.000 73 78 0.32945 74 79 -0.25548 75 79 0.47069 75 80 -0.21042 76 78 0.14052 PT23252.200S 2024-09-12T13:26:20.000 -101.55170 -19.12989 -19.10789 -14.35980 -10.29491 -10.25875 -10.24596 -10.22324 -10.22222 -10.20124 -10.19677 -10.18681 -10.18516 -10.18424 -10.18133 -10.17254 -10.16189 -10.15836 -10.15445 -9.46610 -7.23100 -7.22075 -7.22048 -1.06627 -1.04281 -0.95626 -0.86984 -0.86482 -0.80684 -0.78920 -0.77417 -0.73924 -0.73254 -0.70437 -0.69205 -0.67780 -0.64964 -0.63005 -0.59208 -0.57986 -0.56374 -0.53075 -0.52140 -0.51299 -0.49382 -0.48698 -0.46994 -0.45762 -0.45632 -0.45399 -0.44524 -0.44073 -0.43357 -0.43223 -0.42520 -0.41110 -0.40472 -0.39731 -0.38991 -0.38853 -0.38321 -0.38116 -0.37267 -0.36039 -0.35773 -0.35518 -0.34613 -0.34414 -0.32400 -0.31723 -0.31059 -0.28593 -0.28118 -0.27222 -0.25690 -0.25468 -0.04195 -0.03098 -0.02474 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1.56934 1.58117 1.58772 1.59336 1.59608 1.60058 1.60739 1.61889 1.62513 1.63160 1.63625 1.64477 1.65537 1.66466 1.66844 1.66978 1.67754 1.68525 1.69730 1.70215 1.70918 1.71879 1.73145 1.74048 1.74570 1.76183 1.76654 1.77135 1.77946 1.79240 1.79818 1.80951 1.82140 1.82619 1.84056 1.85079 1.85437 1.86557 1.87723 1.88130 1.89066 1.90135 1.90833 1.91558 1.91925 1.92927 1.93888 1.95474 1.97157 1.98780 1.99327 2.00717 2.02875 2.04066 2.04674 2.06915 2.07477 2.08827 2.09739 2.11807 2.12158 2.14074 2.14970 2.16171 2.17512 2.17817 2.19684 2.21129 2.21916 2.24196 2.25816 2.26322 2.27740 2.27869 2.28573 2.30832 2.32682 2.34453 2.35876 2.37388 2.38739 2.39771 2.40533 2.40833 2.41574 2.43908 2.45036 2.46167 2.47169 2.48215 2.49573 2.50461 2.51270 2.51365 2.53081 2.53366 2.54772 2.55527 2.55846 2.56401 2.56928 2.57652 2.59880 2.60305 2.60655 2.61358 2.62299 2.64234 2.64988 2.65985 2.67308 2.67954 2.68491 2.69130 2.69976 2.71008 2.71319 2.72054 2.73025 2.74331 2.74602 2.76442 2.76595 2.77263 2.78914 2.79601 2.82276 2.82975 2.83663 2.85074 2.85905 2.87620 2.88789 2.89033 2.90833 2.91325 2.92877 2.94478 2.98508 2.99019 2.99215 3.00754 3.03002 3.03890 3.04502 3.06429 3.08771 3.10022 3.14645 3.14899 3.17861 3.19137 3.21183 3.22030 3.24793 3.26574 3.27170 3.29642 3.34917 3.38720 3.42234 3.43147 3.44315 3.46546 3.49487 3.56782 3.58620 3.63516 3.69014 3.76658 3.77332 3.78830 3.80764 3.81204 3.82186 3.82525 3.83726 3.84588 3.85904 3.86280 3.87919 3.90134 3.99854 4.01745 4.06842 4.10467 4.12446 4.14748 4.16599 4.19873 4.21466 4.33201 4.34684 4.41480 4.85236 4.86707 5.01126 5.14530 5.21226 5.26122 5.42185 5.73547 5.81271 9.84134 23.61733 23.81043 23.82512 23.86737 23.89615 23.91589 23.93007 23.95651 23.98262 23.99169 23.99368 24.00820 24.07387 24.09312 24.18183 25.99854 26.16520 26.58226 35.60794 49.96687 50.04215 215.84654 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 Cl 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 0.059482 -0.014284 -0.263939 0.227227 -0.057067 0.563045 -0.014427 0.167472 -0.227316 -0.453756 -0.084864 -0.352623 0.079174 -0.253372 -0.410877 -0.776858 -0.511863 -0.518124 -0.621520 0.176951 0.156590 0.155551 0.188988 0.118416 0.171618 0.117665 0.126148 0.150516 0.158891 0.160174 0.159044 0.134696 0.146285 0.140132 0.155912 0.150115 0.141267 0.148544 0.142255 0.237573 0.227159 -0.00000 -2.3499 -0.2958 -1.4337 2.7686 -118.5806 -119.4021 -131.1232 6.4722 0.1834 1.8832 4.4547 3.6332 -8.0879 6.4722 0.1834 1.8832 2.1229 0.5590 10.0454 -15.8609 5.3355 -11.5358 -2.0955 -11.9158 -5.8686 13.2018 -3536.2050 -1960.1670 -1626.3117 19.8724 57.3253 15.1123 14.0938 -30.3515 -10.8967 -926.8594 -901.0914 -570.8141 13.8394 -8.7429 17.0715 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON09 ALCAMI 2024-09-12T00:00:00.000 0 Electronic spectrum propisochlor CONF44 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1250.5535666 RMSD=4.157e-09 PG=C01 [X(C15H22Cl1N1O2)] 0 0.7689813738 1.1563977753 2.5722038242 0 -2.278026193 -0.3932339402 -1.1261572265 0 -0.9270718648 2.644758359 -0.0614661196 0 -0.1233240755 0.6006978519 -0.6818402366 0 0.9453087572 -0.3692033291 -0.6722843245 0 0.8649169126 -1.5129515907 0.1389457446 0 2.0357523558 -0.1419563996 -1.5340819222 0 -1.2294616176 0.3912814974 -1.6303208683 0 -0.3404831964 -1.7807307519 1.0162043512 0 1.9275869171 -2.4234096198 0.0807284443 0 -3.1411269195 0.2257801028 -0.1422253506 0 3.0724396485 -1.0745491169 -1.557653776 0 -0.0764293932 1.773334039 0.0302785357 0 3.0185404975 -2.2087864054 -0.7522624268 0 2.0873455923 1.0878754277 -2.4082501451 0 -0.0373252182 -2.4696966704 2.350758359 0 -3.989044933 1.338308382 -0.7528834865 0 -3.9858776705 -0.9071042347 0.4215389051 0 1.1048716818 1.9638442716 0.9795025343 0 -0.8305605022 -0.165298984 -2.4779725086 0 -1.5701482324 1.3759544091 -1.954827819 0 -0.8490467409 -0.8387171073 1.2110501375 0 -1.0506167297 -2.3806906502 0.4372771739 0 1.9004272876 -3.3137079203 0.6962759281 0 -2.5180095602 0.6487734293 0.6542333687 0 3.9218612034 -0.9120608996 -2.212178604 0 3.8283852666 -2.9294264871 -0.7780444837 0 2.9696269403 1.0702242007 -3.0495968163 0 1.2046064798 1.1650503518 -3.0486218873 0 2.1242042943 2.0084976892 -1.8169224175 0 0.7026450509 -1.9033632293 2.9214828744 0 0.3393797195 -3.4871157149 2.2202125162 0 -0.9487277584 -2.5368401098 2.9505345573 0 -4.6831317973 1.725942137 -0.002248153 0 -3.3726114524 2.1745192055 -1.0852025641 0 -4.5686578726 0.9517166732 -1.5960377649 0 -3.3515613272 -1.6837065064 0.8522364384 0 -4.5906181177 -1.3559923546 -0.3711410888 0 -4.6550323934 -0.5315901095 1.1997302736 0 1.2004961036 3.0267331353 1.1800332782 0 2.036270325 1.5424847069 0.6113094928 Gaussian 16 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C15H22ClNO2)] 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 0 261.61899999999986 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;4;2;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.769,1.1564,2.5722;-2.278,-.3932,-1.1262;-.9271,2.6448,-.0615;-.1233,.6007,-.6818;.9453,-.3692,-.6723;.8649,-1.513,.1389;2.0358,-.142,-1.5341;-1.2295,.3913,-1.6303;-.3405,-1.7807,1.0162;1.9276,-2.4234,.0807;-3.1411,.2258,-.1422;3.0724,-1.0745,-1.5577;-.0764,1.7733,.0303;3.0185,-2.2088,-.7523;2.0873,1.0879,-2.4082;-.0373,-2.4697,2.3508;-3.989,1.3383,-.7529;-3.9859,-.9071,.4215;1.1049,1.9638,.9795;-.8306,-.1653,-2.478;-1.5701,1.376,-1.9548;-.849,-.8387,1.211;-1.0506,-2.3807,.4373;1.9004,-3.3137,.6963;-2.518,.6488,.6542;3.9219,-.9121,-2.2122;3.8284,-2.9294,-.778;2.9696,1.0702,-3.0496;1.2046,1.165,-3.0486;2.1242,2.0085,-1.8169;.7026,-1.9034,2.9215;.3394,-3.4871,2.2202;-.9487,-2.5368,2.9505;-4.6831,1.7259,-.0022;-3.3726,2.1745,-1.0852;-4.5687,.9517,-1.596;-3.3516,-1.6837,.8522;-4.5906,-1.356,-.3711;-4.655,-.5316,1.1997;1.2005,3.0267,1.18;2.0363,1.5425,.6113; 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 propisochlor CONF44 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 35 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 34.9688527 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 3 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 14.2400000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1061 A 947 A 947 1361 1061 76 76 1714.9324833887 41 41 41 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 -0.0529881561 0.000000 5.036218 0.000000 3.468145 3.491138 0.000000 3.419622 2.414137 2.282336 0.000000 3.589604 3.255221 3.600399 1.443183 0.000000 3.613222 3.568241 4.531880 2.473424 1.404534 0.000000 4.489100 4.340303 4.325818 2.437101 1.408334 2.459574 0.000000 4.715972 1.403258 2.762409 1.472077 2.495155 3.338088 3.309868 0.000000 3.504108 3.204518 4.592430 2.932868 2.548856 1.514687 3.851758 3.537233 0.000000 4.512742 4.823419 5.818558 3.732690 2.398262 1.400568 2.797202 4.562579 2.536197 0.000000 4.850064 1.447841 3.280247 3.088508 4.163403 4.376144 5.373321 2.428226 3.634783 5.723616 0.000000 5.228649 5.410902 5.662854 3.713005 2.409580 2.818475 1.394634 4.545360 4.332607 2.411309 6.504053 0.000000 2.748948 3.298240 1.221225 1.372730 2.475482 3.420178 3.252210 2.448906 3.697722 4.650944 3.437594 4.532918 0.000000 5.238039 5.611564 6.293008 4.215385 2.772860 2.432392 2.418450 5.057357 3.820176 1.389286 6.651373 1.392140 5.103772 0.000000 5.152446 4.784759 4.125287 2.846909 2.537894 3.840161 1.509741 3.477302 5.084304 4.306932 5.763246 2.523887 3.331396 3.804918 0.000000 3.721254 4.628324 5.724345 4.316407 3.810043 2.573231 4.980764 5.045332 1.532192 3.002675 4.807718 5.185823 4.836266 4.362926 6.310207 0.000000 5.807591 2.462754 3.400081 3.936104 5.222063 5.699648 6.252970 3.046647 5.115670 7.060592 1.526299 7.505605 4.013870 7.854179 6.302815 6.304727 0.000000 5.611781 2.361394 4.712252 4.290715 5.079605 4.896644 6.377298 3.673386 3.795491 6.114278 1.521467 7.332468 4.756219 7.220392 6.990829 4.664188 2.534000 0.000000 1.817000 4.629646 2.382447 2.475216 2.863035 3.585000 3.408672 3.838391 4.014005 4.553312 4.723097 4.420443 1.527348 4.906321 3.634480 4.779251 5.416682 5.871064 0.000000 5.459826 1.993619 3.707457 2.076783 2.540826 3.396921 3.017818 1.089687 3.880601 4.387869 3.308682 4.111828 3.258579 4.687163 3.176395 5.408892 3.900358 4.348962 4.498142 0.000000 5.100367 2.077935 2.368170 2.077215 3.319340 4.319631 3.934921 1.091308 4.505970 5.550929 2.660151 5.264631 2.515900 5.945805 3.696734 5.972993 2.701323 4.085979 4.013931 1.787773 0.000000 2.907101 2.775424 3.709446 2.486287 2.643313 2.131120 4.042684 3.119455 1.088114 3.390954 2.866730 4.806183 2.968833 4.548617 5.043163 2.148935 4.296052 3.235385 3.424290 3.750030 3.930336 0.000000 4.514404 2.810844 5.051648 3.316771 3.043177 2.123968 4.292303 3.462770 1.095170 2.999775 3.391128 4.762914 4.286095 4.242947 5.474923 2.167047 4.886901 3.284427 4.880074 3.668115 4.483800 1.736962 0.000000 4.978064 5.413862 6.638693 4.617071 3.384570 2.150726 3.879796 5.379238 2.733871 1.082713 6.216778 3.386391 5.498137 2.137590 5.389523 2.684130 7.643769 6.365203 5.344687 5.238953 6.408290 3.734994 3.105843 0.000000 3.839349 2.076815 2.650899 2.742612 3.845842 4.047563 5.113778 2.635497 3.282550 5.434201 1.096150 6.254231 2.759578 6.387274 5.548055 4.330918 2.149275 2.151636 3.867878 3.649782 2.869570 2.303934 3.373124 5.935117 0.000000 6.091756 6.315634 6.386602 4.581910 3.394972 3.903045 2.147157 5.345408 5.417068 3.393925 7.447496 1.084584 5.312842 2.151474 2.720962 6.238732 8.353211 8.334796 5.137420 4.818071 5.955116 5.872430 5.822545 4.279394 7.219727 0.000000 6.105577 6.621308 7.362024 5.299721 3.857209 3.410193 3.399282 6.110261 4.681698 2.146294 7.676828 2.149375 6.165786 1.084359 4.671991 4.994445 8.906537 8.160361 5.869463 5.677670 7.004662 5.495992 5.057942 2.457298 7.425070 2.476942 0.000000 6.037790 5.777473 5.156777 3.923401 3.438231 4.611877 2.153669 4.484156 5.967873 4.805233 6.819619 2.614673 4.388446 4.004004 1.090898 7.122965 7.332795 8.021076 4.528743 4.036669 4.679909 6.031537 6.342670 5.864607 6.634013 2.353184 4.679169 0.000000 5.637688 4.272336 3.956853 2.771921 2.840449 4.177041 2.166311 2.921469 5.252403 4.815867 5.311758 3.275300 3.389792 4.466139 1.093280 6.626242 5.681060 6.578523 4.107774 2.497474 2.990005 5.135891 5.459835 5.879430 5.275941 3.521009 5.366980 1.767566 0.000000 4.671952 5.062125 3.577253 2.884735 2.890234 4.220406 2.170778 3.727906 5.334749 4.825095 5.805722 3.235977 2.882749 4.440588 1.094793 6.488143 6.241246 7.130536 2.976747 3.727333 3.750649 5.110330 5.867357 5.890001 5.431907 3.452167 5.326030 1.764818 1.753325 0.000000 3.080346 5.248646 5.677973 4.465029 3.915060 2.814474 4.973106 5.451362 2.175601 3.137008 5.356691 5.134737 4.741743 4.353511 6.266654 1.092710 6.783904 5.405969 4.346075 5.875858 6.300628 2.542990 3.077831 2.894011 4.693233 6.140074 4.950713 7.045227 6.731217 6.306819 0.000000 4.676609 5.255579 6.664071 5.034503 4.295936 2.916365 5.306835 5.685933 2.196269 2.869018 5.610761 5.249987 5.713234 4.200909 6.738590 1.092744 7.131569 5.347854 5.642544 5.871641 6.687803 3.073236 2.516967 2.188452 5.265220 6.253893 4.633975 7.447042 7.081799 7.048817 1.769750 0.000000 4.090680 4.793902 5.993461 4.870275 4.627185 3.498955 5.895284 5.443982 2.164092 4.064707 4.690826 6.215452 5.278864 5.436685 7.146529 1.093112 6.162435 4.275060 5.325260 5.925104 6.305450 2.432974 2.520164 3.715224 4.228922 7.281219 6.072663 8.022842 7.370937 7.268539 1.768946 1.759436 0.000000 6.056213 3.396853 3.867262 4.745510 6.043006 6.425824 7.139955 4.044722 5.673852 7.805486 2.155889 8.391122 4.607061 8.681035 7.213552 6.687566 1.093375 2.756573 5.875493 4.954625 3.691304 4.769673 5.500253 8.320412 2.505796 9.267619 9.732432 8.263233 6.652853 7.050724 7.122265 7.572379 6.390306 0.000000 5.618361 2.791621 2.692550 3.632834 5.028465 5.749141 5.900674 2.840807 5.408670 7.112837 2.177240 7.233142 3.502865 7.756999 5.722096 6.670735 1.090722 3.484648 4.935103 3.725128 2.154722 4.552005 5.334748 7.816600 2.466553 8.000399 8.831702 6.730698 5.081827 5.547789 7.020710 7.533841 6.660277 1.758259 0.000000 6.775435 2.697531 4.299122 4.551919 5.744735 6.213573 6.694639 3.386074 5.671643 7.510274 2.162961 7.905289 4.847688 8.262343 6.706759 6.914929 1.093761 2.804543 6.312428 3.999863 3.049552 4.992084 5.255085 8.080694 3.059518 8.714483 9.286696 7.678061 5.957020 6.779379 7.506404 7.639099 6.778292 1.775583 1.785140 0.000000 5.291819 2.594579 5.044661 4.241864 4.745016 4.279793 6.090538 3.869363 3.017100 5.386260 2.163187 6.888137 4.832518 6.590017 6.920560 3.721224 3.480714 1.091315 5.760262 4.444243 4.518248 2.665583 2.439739 5.501328 2.484849 7.930243 7.467347 7.922491 6.640089 7.123257 4.557041 4.329745 3.302166 3.758847 4.317409 3.797476 0.000000 6.610650 2.616302 5.433551 4.886910 5.631246 5.481577 6.836308 3.991976 4.490966 6.620465 2.157645 7.759477 5.507424 7.666277 7.397128 5.420475 2.786911 1.093414 6.729350 4.471524 4.369764 4.095151 3.772951 6.863359 3.060422 8.720596 8.574432 8.379616 6.863613 7.648458 6.257765 5.963361 5.068658 3.105312 3.802359 2.612733 1.771810 0.000000 5.844049 3.328521 5.057420 5.035749 5.907168 5.705977 7.238242 4.538217 4.495483 6.939886 2.160177 8.222639 5.257746 8.093638 7.816639 5.138516 2.784378 1.092868 6.281098 5.318482 4.806919 3.818374 4.122174 7.139166 2.501538 9.238451 9.034909 8.874572 7.433872 7.842850 5.792314 5.892425 4.563227 2.557732 3.766769 3.166067 1.774024 1.775225 0.000000 2.371181 5.395814 2.492744 3.332375 3.876672 4.669605 4.254958 4.555040 5.051056 5.607244 5.333235 5.274431 2.126848 5.869388 4.173901 5.754437 5.789498 6.553538 1.085859 5.262629 4.497654 4.375305 5.904187 6.397274 4.445047 5.867455 6.798214 4.984729 4.620325 3.297239 5.252271 6.652347 6.221510 6.140596 5.174058 6.730186 6.558728 7.426401 6.851953 0.000000 2.366472 5.037753 3.232496 2.687573 2.548011 3.306189 2.727645 4.124946 4.105686 4.002705 5.395087 3.553437 2.203268 4.110501 3.054017 4.839740 6.181192 6.504058 1.086560 4.547407 4.429339 3.788782 4.995044 4.858835 4.641339 4.189550 5.013977 3.807416 3.772164 2.474108 4.357674 5.546610 5.569836 6.749850 5.703825 6.989025 6.284512 7.299454 7.030047 1.795817 0.000000 C15H22ClNO2 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 0 261.61899999999986 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;4;2;3;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3715,.5356,2.8796;1.9505,-.0098,-1.556;1.5046,-1.9319,1.3241;.1599,-.8773,-.1888;-1.1232,-.31,-.527;-1.2999,1.0828,-.5692;-2.1627,-1.2032,-.8514;1.1175,-1.1056,-1.2833;-.1595,2.0367,-.2796;-2.5655,1.5638,-.9275;2.9994,.2669,-.5971;-3.4071,-.6793,-1.2006;.4619,-1.352,1.0634;-3.6071,.6979,-1.2364;-1.9392,-2.6958,-.8147;-.5572,3.3334,.433;4.0735,-.8175,-.6045;3.5481,1.6323,-.9838;-.573,-1.1218,2.1628;.5398,-1.2661,-2.1932;1.6855,-2.0041,-1.036;.5882,1.5188,.3177;.335,2.2671,-1.2292;-2.7381,2.632,-.9656;2.5546,.3213,.4032;-4.2196,-1.3536,-1.4485;-4.5776,1.0966,-1.5104;-2.8299,-3.229,-1.1502;-1.1045,-2.9947,-1.4543;-1.7003,-3.0487,.1938;-1.0897,3.1186,1.3627;-1.194,3.9717,-.1843;.337,3.9114,.6806;4.8859,-.535,.0706;3.6801,-1.7726,-.2545;4.4833,-.9361,-1.6116;2.7577,2.3845,-.9665;3.9686,1.5969,-1.9925;4.3349,1.9366,-.289;-.3754,-1.8342,2.9581;-1.6014,-1.1849,1.8178; 0.4179227 0.2731327 0.2655794 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= 947 RedAO= T EigKep= 1.52D-06 NBF= 947 NBsUse= 943 1.00D-06 EigRej= 7.33D-07 NBFU= 943 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= 1058 1058 1058 1058 1058 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1250.55913674939 -1250.61029023904 -0.051153489652 -1250.61012473031 0.000165508736 -1250.61055504881 -0.000430318505 -1250.61058488695 -0.000029838138 -1250.61059261148 -0.000007724535 -1250.61059321261 -0.000000601122 -1250.61059325288 -0.000000040271 -1250.61059325570 -0.000000002826 -1250.61059325596 -0.000000000256 -1250.61059325616 -0.000000000203 -1250.61059325626 -0.000000000095 -1250.61059326 12 1.245784221856e+03 -6.362910148672e+03 2.151635838328e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413307689 LenY= 1412180907 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. 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2.05224 2.06694 2.07171 2.08064 2.08856 2.09473 2.09851 2.10419 2.11001 2.11721 2.13521 2.14181 2.14749 2.15295 2.16182 2.17470 2.18179 2.19318 2.19724 2.21418 2.21844 2.22171 2.23354 2.24186 2.26012 2.26681 2.27985 2.28737 2.30090 2.31742 2.32493 2.33097 2.33213 2.34065 2.34814 2.37036 2.38270 2.38872 2.40004 2.42245 2.42938 2.45169 2.45802 2.45869 2.46485 2.47909 2.48654 2.50422 2.51738 2.53006 2.54945 2.56510 2.57656 2.60925 2.62215 2.63492 2.64127 2.66478 2.67916 2.70973 2.73021 2.74981 2.75617 2.76299 2.77324 2.79031 2.79269 2.79920 2.81539 2.82111 2.83231 2.83840 2.84354 2.84886 2.86421 2.87400 2.88368 2.89158 2.89431 2.90671 2.91023 2.91329 2.92288 2.93361 2.93686 2.93772 2.95089 2.95653 2.97119 2.97285 2.98250 2.98772 2.99655 3.00058 3.00989 3.02254 3.03336 3.03417 3.04602 3.05977 3.06261 3.07238 3.07602 3.08407 3.09381 3.09760 3.10362 3.11403 3.11941 3.13343 3.13623 3.15300 3.15772 3.16553 3.17566 3.18372 3.19559 3.20131 3.20366 3.21137 3.22563 3.23200 3.23978 3.24838 3.25246 3.26531 3.26769 3.27425 3.28101 3.28683 3.28905 3.30355 3.30955 3.31598 3.32844 3.33109 3.34219 3.34535 3.35600 3.35632 3.36100 3.37737 3.37927 3.39118 3.40486 3.41602 3.42254 3.42351 3.43511 3.44509 3.45159 3.45727 3.47187 3.47543 3.48168 3.48868 3.50333 3.51080 3.52778 3.53764 3.54655 3.55230 3.56830 3.57358 3.58816 3.60891 3.62800 3.63142 3.64808 3.65560 3.66098 3.66552 3.67549 3.68366 3.69165 3.70279 3.71330 3.72296 3.73468 3.73938 3.76068 3.77248 3.80374 3.80453 3.81413 3.83515 3.84407 3.85078 3.85446 3.86820 3.87892 3.89670 3.91892 3.92556 3.92953 3.93663 3.95091 3.95865 3.96467 3.97637 3.98117 3.99574 4.00709 4.02671 4.04480 4.07374 4.10606 4.10883 4.11895 4.13778 4.15252 4.16591 4.17680 4.19271 4.19812 4.20889 4.21673 4.22968 4.26093 4.28124 4.29545 4.30036 4.30797 4.31318 4.31975 4.32382 4.33601 4.34390 4.34540 4.35342 4.35922 4.36761 4.37484 4.37869 4.38614 4.40054 4.40717 4.41016 4.41484 4.43385 4.44541 4.45032 4.46558 4.47194 4.47938 4.48626 4.50285 4.51473 4.51732 4.51936 4.53583 4.54088 4.54496 4.54893 4.55762 4.56489 4.57681 4.58226 4.59001 4.59799 4.61473 4.61705 4.62826 4.64500 4.65429 4.65875 4.66504 4.68145 4.69760 4.69879 4.70662 4.71662 4.72995 4.74545 4.75848 4.76425 4.77827 4.78813 4.81490 4.82410 4.83713 4.85489 4.85860 4.90582 4.94050 4.95703 4.96812 4.99033 5.00181 5.04570 5.11440 5.16411 5.16819 5.20097 5.23013 5.24822 5.26770 5.29532 5.31646 5.33373 5.36361 5.39977 5.41091 5.42180 5.44910 5.46034 5.46734 5.48254 5.51501 5.54630 5.57538 5.60793 5.65679 5.67359 5.68573 5.71369 5.73084 5.74911 5.75654 5.77159 5.77647 5.79167 5.79940 5.80905 5.81524 5.81966 5.82608 5.84250 5.85648 5.87348 5.88811 5.91692 5.93746 5.95130 5.95962 6.01885 6.05206 6.10642 6.12400 6.20141 6.21419 6.33006 6.47627 6.58079 6.71489 6.74035 6.93839 7.10382 7.14520 7.15027 7.18528 7.19193 7.20077 7.20908 7.24678 7.27206 7.27457 7.30163 7.30395 7.31517 7.32946 7.33300 7.35589 7.37354 7.38173 7.40085 7.41971 7.44578 7.45917 7.46397 7.47993 7.49073 7.51095 7.52542 7.53881 7.55016 7.55616 7.58120 7.63698 7.67399 7.67722 7.69862 7.70105 7.74489 7.76687 7.77502 7.79306 7.81418 7.83848 7.85601 7.87550 7.91954 7.93236 7.95903 7.97734 7.98807 7.99877 8.00880 8.06051 8.08748 8.08776 8.11615 8.14782 8.16298 8.18563 8.23888 8.25492 8.28898 8.30339 8.31308 8.33459 8.36514 8.37663 8.40726 8.43953 8.47021 8.50637 8.56389 8.63284 8.66683 8.82656 9.38125 10.09313 10.63203 10.71112 10.93949 11.25229 11.42044 14.44737 14.47039 14.52499 14.54735 14.66139 14.70389 14.85286 14.99028 15.12790 15.14530 24.18025 24.27094 24.28255 24.34488 24.42055 24.42582 24.46299 24.53178 24.54271 24.96419 24.97685 25.17103 25.36586 25.37575 25.76551 26.25660 26.50684 28.15802 36.19559 50.31854 50.48685 216.13733 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 Cl 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 -0.434418 -0.600903 -0.767911 0.352608 -0.024308 0.314061 0.165827 0.540473 -0.210852 -0.414273 0.108591 -0.550765 0.881387 -0.362080 -0.627519 -0.638193 -0.453326 -0.483352 -0.401307 0.158026 0.171430 0.185998 0.180959 0.131524 0.195096 0.128467 0.132900 0.130903 0.177061 0.182902 0.159847 0.153341 0.142638 0.157621 0.162213 0.154890 0.162197 0.150088 0.155011 0.179558 0.253590 -0.00000 -2.2939 -0.2609 -1.4154 2.7081 -118.7235 -119.4415 -130.4046 6.3982 0.0046 1.8307 4.1330 3.4150 -7.5481 6.3982 0.0046 1.8307 3.0664 0.0058 10.5452 -15.2493 4.9845 -10.6745 -1.7695 -11.6319 -5.4166 12.7876 -3545.3894 -1960.5629 -1617.9031 19.1623 53.1999 14.1612 13.3678 -30.5712 -11.0466 -927.7424 -899.1829 -570.6660 13.4737 -8.9654 16.6999 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON09 ALCAMI 2024-09-12T00:00:00.000 0 Single Point propisochlor CONF44 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1250.6105933 RMSD=2.637e-09 Dipole=0.7737519,-0.4810591,-0.5523078 Quadrupole=4.1902395,-3.3162677,-0.8739718,1.860008,-4.214798,-3.505299 PG=C01 [X(C15H22Cl1N1O2)] 0 0.7689813738 1.1563977753 2.5722038242 0 -2.278026193 -0.3932339402 -1.1261572265 0 -0.9270718648 2.644758359 -0.0614661196 0 -0.1233240755 0.6006978519 -0.6818402366 0 0.9453087572 -0.3692033291 -0.6722843245 0 0.8649169126 -1.5129515907 0.1389457446 0 2.0357523558 -0.1419563996 -1.5340819222 0 -1.2294616176 0.3912814974 -1.6303208683 0 -0.3404831964 -1.7807307519 1.0162043512 0 1.9275869171 -2.4234096198 0.0807284443 0 -3.1411269195 0.2257801028 -0.1422253506 0 3.0724396485 -1.0745491169 -1.557653776 0 -0.0764293932 1.773334039 0.0302785357 0 3.0185404975 -2.2087864054 -0.7522624268 0 2.0873455923 1.0878754277 -2.4082501451 0 -0.0373252182 -2.4696966704 2.350758359 0 -3.989044933 1.338308382 -0.7528834865 0 -3.9858776705 -0.9071042347 0.4215389051 0 1.1048716818 1.9638442716 0.9795025343 0 -0.8305605022 -0.165298984 -2.4779725086 0 -1.5701482324 1.3759544091 -1.954827819 0 -0.8490467409 -0.8387171073 1.2110501375 0 -1.0506167297 -2.3806906502 0.4372771739 0 1.9004272876 -3.3137079203 0.6962759281 0 -2.5180095602 0.6487734293 0.6542333687 0 3.9218612034 -0.9120608996 -2.212178604 0 3.8283852666 -2.9294264871 -0.7780444837 0 2.9696269403 1.0702242007 -3.0495968163 0 1.2046064798 1.1650503518 -3.0486218873 0 2.1242042943 2.0084976892 -1.8169224175 0 0.7026450509 -1.9033632293 2.9214828744 0 0.3393797195 -3.4871157149 2.2202125162 0 -0.9487277584 -2.5368401098 2.9505345573 0 -4.6831317973 1.725942137 -0.002248153 0 -3.3726114524 2.1745192055 -1.0852025641 0 -4.5686578726 0.9517166732 -1.5960377649 0 -3.3515613272 -1.6837065064 0.8522364384 0 -4.5906181177 -1.3559923546 -0.3711410888 0 -4.6550323934 -0.5315901095 1.1997302736 0 1.2004961036 3.0267331353 1.1800332782 0 2.036270325 1.5424847069 0.6113094928