Gaussian 16 GINC-DEPAZ12 APULGAR Optimization piperalin CONF7 water EM64L-G16RevC.01 28-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 43 43 87 87 610 (5D, 7F) 6-311+G(d,p) 123 123 C1[X(C16H22Cl2NO2)] C1[X(C16H22Cl2NO2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 309.08269999999976 1 1 AuxInfo=1/0/N:12,9,10,13,7,18,20,8,11,14,17,6,16,21,19,15,2,1,5,4,3/CRV:6.3,7.3,11.3,13.3,14.3,15.3,16.3,19.4,20.1/rA:43nClClOO1N4CCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s5;s6;s11;s3s13;s3s4;s15;s16;s16;s1s17;s18;s2s19s20;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;s20;s5;/rC:3.8106,1.9863,-1.6158;4.428,-.1565,.5891;-1.9481,1.5382,.7589;-1.2656,3.1872,-.5884;-2.5693,-1.1448,-.1781;-2.539,-2.5366,.4065;-1.1152,-3.0741,.3533;-1.9974,-1.104,-1.5616;-.524,-3.0538,-1.0462;-.5867,-1.6452,-1.6101;-3.9414,-.518,-.164;-3.0682,-2.5345,1.827;-4.1193,.573,.878;-3.3448,1.8418,.5947;-1.031,2.219,.0938;.3226,1.6347,.2693;1.3229,2.04,-.6057;.601,.6823,1.2466;2.5878,1.4877,-.5146;1.8687,.1401,1.3445;2.8626,.5355,.4625;-3.1893,-3.13,-.2414;-1.1381,-4.0904,.7493;-.4884,-2.4862,1.0332;-2.0364,-.0657,-1.8875;-2.6707,-1.6863,-2.192;-1.0802,-3.738,-1.6931;.5075,-3.407,-1.0203;.0812,-.9832,-1.0512;-.2596,-1.6178,-2.6504;-4.1187,-.1084,-1.1576;-4.6657,-1.3159,-.0167;-2.4765,-1.8793,2.4684;-4.1143,-2.2417,1.8973;-2.9904,-3.546,2.224;-5.1785,.8364,.8699;-3.9021,.2067,1.8834;-3.6179,2.6305,1.2967;-3.5397,2.1959,-.4187;1.1178,2.7763,-1.3709;-.1566,.3548,1.9444;2.0864,-.5947,2.1069;-1.9545,-.574,.4086; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6516459/Gau-3968640.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6516459/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 piperalin CONF7 water 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 35 35 16 16 14 12 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 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 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 3 0 0 2 0 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 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 18 19 20 20 19 21 14 15 15 6 8 11 43 7 12 22 9 23 24 10 25 26 10 27 28 29 30 13 31 32 33 34 35 14 36 37 38 39 16 17 18 19 40 20 41 21 21 42 1.7195 1.7162 1.4387 1.3217 1.2074 1.5099 1.4976 1.5085 1.0236 1.5228 1.5159 1.093 1.5194 1.0909 1.0958 1.5117 1.089 1.0908 1.5186 1.0936 1.0906 1.0939 1.0908 1.5191 1.0892 1.0876 1.0912 1.0886 1.0894 1.5133 1.0916 1.0919 1.0906 1.091 1.4847 1.3895 1.3927 1.3832 1.0816 1.3822 1.0808 1.3917 1.3864 1.081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 14 6 6 6 8 8 11 5 5 5 7 7 12 6 6 6 9 9 23 5 5 5 10 10 25 7 7 7 10 10 27 8 8 8 9 9 29 5 5 5 13 13 31 6 6 6 33 33 34 11 11 11 14 14 36 3 3 3 13 13 38 3 3 4 15 15 17 16 16 19 16 16 20 1 1 17 18 18 21 2 2 19 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 8 11 43 11 43 43 7 12 22 12 22 22 9 23 24 23 24 24 10 25 26 25 26 26 10 27 28 27 28 28 9 29 30 29 30 30 13 31 32 31 32 32 33 34 35 34 35 35 14 36 37 36 37 37 13 38 39 38 39 39 4 16 16 17 18 18 19 40 40 20 41 41 17 21 21 21 42 42 19 20 20 120.4964 112.0284 113.4322 106.2635 110.1601 106.5515 108.0137 109.3073 110.7628 105.0104 111.0738 110.1198 110.3957 113.0311 107.2506 108.8886 110.7928 109.9826 106.6554 112.1033 106.7838 106.4775 111.4165 111.4925 108.2955 109.7776 109.7888 109.9863 109.8559 110.3852 107.0069 111.0204 109.6788 107.5437 110.2655 111.4073 106.7964 114.2869 107.2077 107.5863 109.6685 110.8519 106.9184 111.2454 113.3506 108.3763 108.7559 107.7363 107.1486 114.445 106.3747 111.5561 107.0309 110.6014 106.3064 107.3686 108.7963 110.3611 110.9582 110.7681 108.5713 124.2304 111.7385 124.024 117.8445 122.3005 119.8321 120.0276 120.5082 119.4582 120.0865 121.3419 118.5707 119.4999 120.5031 119.997 120.0349 120.0848 119.8801 120.5133 119.4706 120.0161 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 15 15 15 14 14 8 8 8 11 11 11 43 43 43 6 6 6 11 11 11 43 43 43 6 6 6 8 8 8 43 43 43 5 5 5 12 12 12 22 22 22 5 5 5 7 7 7 22 22 22 6 6 6 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 5 5 5 31 31 31 32 32 32 11 11 11 36 36 36 37 37 37 3 3 4 4 15 15 18 18 15 15 17 17 16 16 40 40 16 16 41 41 1 1 17 17 18 18 42 42 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 14 14 14 15 15 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 13 38 39 4 16 7 12 22 7 12 22 7 12 22 10 25 26 10 25 26 10 25 26 13 31 32 13 31 32 13 31 32 9 23 24 9 23 24 9 23 24 33 34 35 33 34 35 33 34 35 10 27 28 10 27 28 10 27 28 9 29 30 9 29 30 9 29 30 8 29 30 8 29 30 8 29 30 14 36 37 14 36 37 14 36 37 3 38 39 3 38 39 3 38 39 17 18 17 18 19 40 19 40 20 41 20 41 1 21 1 21 21 42 21 42 2 20 2 20 2 19 2 19 152.5397 -87.3051 31.718 6.5109 -172.5493 54.8479 177.5506 -63.2709 -179.6623 -56.9596 62.219 -61.1384 61.5643 -179.2571 -56.2294 -178.5147 65.9454 176.5042 54.2189 -61.3211 59.5823 -62.7031 -178.243 106.3368 -131.9068 -17.2146 -127.1808 -5.4244 109.2678 -11.1727 110.5837 -134.7241 -55.6163 -178.0219 66.926 -178.1331 59.4612 -55.5909 59.2567 -63.149 -178.201 -59.4056 63.5237 -177.6716 62.265 -174.8057 -56.001 -175.2845 -52.3552 66.4495 55.9031 -64.9593 177.5488 176.3081 55.4457 -62.0461 -66.027 173.1106 55.6187 55.6923 -66.4152 177.8041 175.3012 53.1937 -62.587 -63.578 174.3145 58.5338 -54.5665 67.1988 -174.4015 66.2554 -171.9793 -53.5796 -175.9732 -54.2078 64.1918 69.6153 -172.4219 -56.9081 -50.7796 67.1831 -177.3031 -168.6094 -50.6466 64.8672 -69.0631 172.1653 51.5013 173.3479 54.5764 -66.0876 57.9527 -60.8188 178.5172 165.0956 -13.1608 -13.9668 167.7768 -177.6096 1.4864 0.6914 179.7875 178.1263 -2.2309 -0.0964 179.5464 179.3157 -0.6467 0.2102 -179.7523 -0.5422 179.6318 179.8051 -0.0209 0.1405 -179.9544 -179.8974 0.0076 -179.5062 0.5877 0.3202 -179.5859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 631 A 610 A 966 631 2074.8480564870 43 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= 610 RedAO= T EigKep= 1.96D-06 NBF= 610 NBsUse= 608 1.00D-06 EigRej= 9.78D-07 NBFU= 608 Berny optimization. local minimum Step number 23 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00267 0.00543 0.00584 0.00653 0.00783 0.00848 0.01070 0.01559 0.01923 0.02021 0.02075 0.02202 0.02238 0.02252 0.02267 0.02276 0.02283 0.02303 0.02346 0.03464 0.03595 0.03918 0.03969 0.04298 0.04447 0.04576 0.04772 0.04872 0.04916 0.04958 0.05016 0.05048 0.05432 0.05518 0.05611 0.05815 0.05890 0.05970 0.06223 0.06680 0.07020 0.07924 0.08157 0.08259 0.08354 0.08430 0.08541 0.08791 0.09079 0.10511 0.11338 0.11917 0.12446 0.13264 0.14048 0.14578 0.15409 0.15752 0.15988 0.15989 0.16014 0.16018 0.16065 0.17427 0.19806 0.20599 0.22070 0.22440 0.23102 0.24481 0.24800 0.24960 0.25002 0.25620 0.25792 0.26287 0.27438 0.28353 0.29016 0.29851 0.30361 0.30670 0.31000 0.31457 0.31896 0.32737 0.33604 0.33849 0.34222 0.34385 0.34430 0.34536 0.34591 0.34639 0.34670 0.34697 0.34712 0.34720 0.34745 0.34807 0.34821 0.34882 0.34891 0.34981 0.35067 0.35357 0.35795 0.35868 0.35909 0.36313 0.39475 0.43279 0.43719 0.44072 0.47235 0.47774 0.47789 0.48189 0.52929 0.60919 1.00276 1.83877 -3.83773508e-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 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 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2.06273 2.88765 2.07107 2.06524 2.06655 2.06565 2.88640 2.05795 2.05602 2.06671 2.06021 2.06328 2.86903 2.06656 2.06348 2.06072 2.06002 2.81273 2.63585 2.64331 2.62461 2.04458 2.62085 2.04337 2.64585 2.63379 2.04503 2.08721 1.96229 1.98484 1.85746 1.92527 1.85638 1.86916 1.90569 1.93044 1.82632 1.94330 1.92192 1.93264 1.97100 1.87040 1.89536 1.93576 1.91757 1.87027 1.96021 1.85185 1.85063 1.94648 1.94611 1.90349 1.91532 1.91249 1.92067 1.91586 1.92494 1.87415 1.94158 1.91295 1.87450 1.91770 1.94468 1.87056 1.98073 1.86397 1.87327 1.91582 1.94344 1.88233 1.93218 1.97126 1.88854 1.90151 1.88768 1.88017 1.98838 1.86661 1.94049 1.87513 1.91771 1.86984 1.86330 1.88098 1.89993 1.95241 1.95278 1.91183 2.16236 1.94663 2.17356 2.05680 2.12983 2.09482 2.09386 2.09575 2.09323 2.09454 2.10284 2.08573 2.06841 2.12172 2.09300 2.09499 2.10146 2.08663 2.11919 2.06910 2.09488 2.61508 -1.56799 0.50418 0.11220 -2.99258 0.93997 3.08423 -1.11709 -3.13942 -0.99516 1.08671 -1.08579 1.05847 3.14034 -0.95111 -3.08200 1.17852 3.09651 0.96562 -1.05705 1.07530 -1.05560 -3.07826 1.81930 -2.35046 -0.33559 -2.24073 -0.12730 1.88756 -0.22754 1.88589 -2.38244 -0.97758 -3.11440 1.15381 -3.11414 1.03222 -0.98275 1.01840 -1.11842 -3.13340 -1.03007 1.10759 -3.09583 1.09215 -3.05337 -0.97361 -3.04652 -0.90886 1.17091 0.99662 -1.10825 3.11794 3.09644 0.99156 -1.06543 -1.12225 3.05606 0.99906 0.95378 -1.17053 3.08613 3.02997 0.90566 -1.12087 -1.12059 3.03828 1.01175 -0.96041 1.16114 -3.05158 1.14242 -3.01922 -0.94875 -3.07917 -0.95762 1.11285 1.19564 -3.01846 -0.98269 -0.88841 1.18068 -3.06674 -2.97154 -0.90245 1.13332 -1.17496 3.05456 0.90191 3.04401 0.99034 -1.16231 1.01547 -1.03819 3.09234 2.80087 -0.27748 -0.30362 2.90122 -3.05838 0.05521 0.02129 3.13487 3.07045 -0.05789 -0.00655 -3.13489 3.11419 -0.01606 0.00056 -3.12969 -0.01336 -3.13864 3.11511 -0.01017 0.00239 -3.13372 3.13229 -0.00383 -3.11769 0.01858 0.00772 -3.13919 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000007 0.001448 0.000306 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.853283e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 18 19 20 20 19 21 14 15 15 6 8 11 43 7 12 22 9 23 24 10 25 26 10 27 28 29 30 13 31 32 33 34 35 14 36 37 38 39 16 17 18 19 40 20 41 21 21 42 1.7524 1.7491 1.4617 1.3396 1.2173 1.5287 1.5156 1.5258 1.0247 1.5307 1.5236 1.093 1.5284 1.0927 1.0969 1.5204 1.0903 1.0915 1.5281 1.096 1.0929 1.0936 1.0931 1.5274 1.089 1.088 1.0937 1.0902 1.0918 1.5183 1.0936 1.0919 1.0905 1.0901 1.4884 1.3948 1.3988 1.3889 1.0819 1.3869 1.0813 1.4001 1.3937 1.0822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 14 6 6 6 8 8 11 5 5 5 7 7 12 6 6 6 9 9 23 5 5 5 10 10 25 7 7 7 10 10 27 8 8 8 9 9 29 5 5 5 13 13 31 6 6 6 33 33 34 11 11 11 14 14 36 3 3 3 13 13 38 3 3 4 15 15 17 16 16 19 16 16 20 1 1 17 18 18 21 2 2 19 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 8 11 43 11 43 43 7 12 22 12 22 22 9 23 24 23 24 24 10 25 26 25 26 26 10 27 28 27 28 28 9 29 30 29 30 30 13 31 32 31 32 32 33 34 35 34 35 35 14 36 37 36 37 37 13 38 39 38 39 39 4 16 16 17 18 18 19 40 40 20 41 41 17 21 21 21 42 42 19 20 20 119.5913 112.4311 113.7255 106.4217 110.3109 106.3627 107.0934 109.1871 110.6069 104.6409 111.3428 110.1177 110.7325 112.9295 107.1644 108.5973 110.9115 109.8682 107.1595 112.3122 106.1017 106.0336 111.5252 111.5037 109.0624 109.7384 109.5779 110.0461 109.7726 110.2909 107.3805 111.2453 109.6053 107.4003 109.8743 111.4238 107.1734 113.4876 106.7992 107.331 109.7665 111.3517 107.849 110.7059 112.9449 108.2054 108.9493 108.1566 107.7254 113.9249 106.9474 111.1834 107.4348 109.8779 107.1361 106.7622 107.7696 108.8605 111.863 111.8837 109.5405 123.894 111.5345 124.5354 117.8455 122.0322 120.0229 119.9702 120.0769 119.9335 120.0092 120.4845 119.502 118.5116 121.5648 119.9203 120.0339 120.4039 119.5557 121.4204 118.5513 120.0276 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 15 15 15 14 14 8 8 8 11 11 11 43 43 43 6 6 6 11 11 11 43 43 43 6 6 6 8 8 8 43 43 43 5 5 5 12 12 12 22 22 22 5 5 5 7 7 7 22 22 22 6 6 6 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 5 5 5 31 31 31 32 32 32 11 11 11 36 36 36 37 37 37 3 3 4 4 15 15 18 18 15 15 17 17 16 16 40 40 16 16 41 41 1 1 17 17 18 18 42 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 14 14 14 15 15 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 13 38 39 4 16 7 12 22 7 12 22 7 12 22 10 25 26 10 25 26 10 25 26 13 31 32 13 31 32 13 31 32 9 23 24 9 23 24 9 23 24 33 34 35 33 34 35 33 34 35 10 27 28 10 27 28 10 27 28 9 29 30 9 29 30 9 29 30 8 29 30 8 29 30 8 29 30 14 36 37 14 36 37 14 36 37 3 38 39 3 38 39 3 38 39 17 18 17 18 19 40 19 40 20 41 20 41 1 21 1 21 21 42 21 42 2 20 2 20 2 19 2 149.8012 -89.8724 28.8545 6.4267 -171.4717 53.8555 176.7123 -64.0044 -179.8723 -57.0155 62.2678 -62.2104 60.6465 179.9298 -54.491 -176.5818 67.5279 177.416 55.3252 -60.5651 61.6102 -60.4806 -176.3709 104.237 -134.6738 -19.2309 -128.3827 -7.2935 108.1494 -13.0358 108.0533 -136.5038 -56.0142 -178.4444 66.1052 -178.4305 59.1393 -56.3111 58.3467 -64.0835 -179.5338 -59.0191 63.4604 -177.3786 62.575 -174.9455 -55.7845 -174.5541 -52.0747 67.0864 57.1064 -63.4953 178.648 177.4154 56.8136 -61.0431 -64.2968 175.1015 57.2448 54.6465 -67.0671 176.8232 173.6018 51.8881 -64.2216 -64.2071 174.0793 57.9696 -55.0295 66.5275 -174.8455 65.4542 -172.9888 -54.3618 -176.4242 -54.8672 63.7598 68.5173 -172.937 -56.2936 -50.8904 67.6554 -175.7013 -170.2432 -51.6974 64.9459 -67.3145 175.0213 51.6854 174.4185 56.7544 -66.5816 58.1906 -59.4736 177.1905 160.501 -15.8728 -17.3814 166.2448 -175.2295 3.1653 1.22 179.6149 175.9184 -3.3194 -0.3782 -179.6161 178.4312 -0.9187 0.0341 -179.3159 -0.7623 -179.8281 178.4831 -0.5827 0.1377 -179.55 179.4673 -0.2204 -178.6336 1.063 0.4402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0556876524 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.08269999999976 AuxInfo=1/0/N:12,9,10,13,7,18,20,8,11,14,17,6,16,21,19,15,2,1,5,4,3/CRV:6.3,7.3,11.3,13.3,14.3,15.3,16.3,19.4,20.1/rA:43nClClOO1N4CCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s5;s6;s11;s3s13;s3s4;s15;s16;s16;s1s17;s18;s2s19s20;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;s20;s5;/rC:3.8106,1.9863,-1.6158;4.428,-.1565,.5891;-1.9481,1.5382,.7589;-1.2656,3.1872,-.5884;-2.5693,-1.1448,-.1781;-2.539,-2.5366,.4065;-1.1152,-3.0742,.3533;-1.9974,-1.104,-1.5616;-.524,-3.0538,-1.0462;-.5867,-1.6452,-1.6101;-3.9414,-.518,-.164;-3.0682,-2.5345,1.827;-4.1193,.573,.878;-3.3448,1.8418,.5947;-1.031,2.219,.0938;.3226,1.6347,.2693;1.3229,2.04,-.6057;.601,.6823,1.2466;2.5878,1.4877,-.5146;1.8687,.1401,1.3446;2.8626,.5355,.4625;-3.1893,-3.13,-.2414;-1.1381,-4.0904,.7493;-.4884,-2.4862,1.0332;-2.0364,-.0657,-1.8875;-2.6707,-1.6863,-2.192;-1.0802,-3.738,-1.6931;.5075,-3.407,-1.0203;.0812,-.9832,-1.0512;-.2596,-1.6178,-2.6504;-4.1187,-.1084,-1.1576;-4.6657,-1.3159,-.0167;-2.4765,-1.8793,2.4684;-4.1143,-2.2417,1.8973;-2.9904,-3.546,2.224;-5.1785,.8364,.8699;-3.9021,.2067,1.8834;-3.6179,2.6305,1.2967;-3.5397,2.1959,-.4187;1.1178,2.7763,-1.3709;-.1566,.3548,1.9444;2.0864,-.5947,2.1069;-1.9545,-.574,.4085; 0.000000 3.135917 0.000000 6.245215 6.599667 0.000000 5.316619 6.707041 2.236073 0.000000 7.250807 7.108308 2.908986 4.542488 0.000000 8.053828 7.364654 4.132513 5.947581 1.509921 0.000000 7.331397 6.268660 4.704468 6.333586 2.473714 1.522803 0.000000 6.579203 6.841721 3.516849 4.460652 1.497605 2.493779 2.885570 0.000000 6.671988 5.965821 5.135450 6.301586 2.929399 2.537343 1.519444 2.497628 0.000000 5.702991 5.674533 4.195136 4.985673 2.496338 2.944934 2.485220 1.511680 1.518584 0.000000 8.274816 8.410993 3.008788 4.590011 1.508526 2.523305 3.845631 2.464893 4.345947 3.823008 0.000000 8.922363 7.961199 4.356912 6.466966 2.490113 1.515907 2.505392 3.830861 3.872732 4.331543 2.965333 0.000000 8.432055 8.583221 2.379049 4.138561 2.543266 3.519810 4.754047 3.642245 5.457276 4.856886 1.519050 3.414962 0.000000 7.490483 8.025591 1.438737 2.744563 3.180919 4.455950 5.403336 3.891372 5.883576 4.962558 2.549526 4.554952 1.513284 0.000000 5.139894 5.974047 1.321664 1.207424 3.708808 4.998777 5.300176 3.836220 5.418394 4.246462 4.003460 5.454353 3.586306 2.397238 0.000000 3.980462 4.490574 2.324816 2.380851 4.035884 5.060338 4.924144 4.029236 4.942555 3.887972 4.796121 5.595133 4.607318 3.687588 1.484726 0.000000 2.685549 3.986711 3.579518 2.831401 5.047219 6.073195 5.746141 4.671433 5.436091 4.270297 5.869439 6.791558 5.828386 4.823617 2.462138 1.389459 0.000000 4.493940 3.972659 2.732822 3.622993 3.926672 4.574594 4.225427 4.222365 4.525581 3.871493 4.905473 4.914020 4.735894 4.164000 2.520683 1.392687 2.407370 0.000000 1.719459 2.703326 4.711517 4.212196 5.799883 6.582357 5.939352 5.369980 5.530871 4.592626 6.839254 7.324701 6.910886 6.045777 3.741742 2.401545 1.383219 2.774510 0.000000 3.992871 2.684941 4.106754 4.779630 4.864692 5.241455 4.496429 4.993996 4.652067 4.236299 6.038689 5.635529 6.021678 5.535215 3.780779 2.404206 2.776829 1.382235 2.406147 0.000000 2.706069 1.716248 4.922973 5.017764 5.721778 6.214330 5.372529 5.513957 5.160187 4.576922 6.913450 6.816194 6.994274 6.344714 4.257939 2.774367 2.403149 2.398146 1.391736 1.386416 0.000000 8.778634 8.219218 4.932862 6.612721 2.080730 1.093023 2.158408 2.695945 2.785255 3.294167 2.719214 2.155819 3.978628 5.043991 5.777731 5.941038 6.871738 5.577999 7.400834 6.228350 7.110293 0.000000 8.185968 6.817885 5.686632 7.400678 3.403723 2.120003 1.090946 3.872639 2.162349 3.442409 4.631960 2.703232 5.536348 6.331277 6.344294 5.927951 6.743453 5.103984 6.826063 5.224247 6.122629 2.472153 0.000000 6.745529 5.458612 4.289699 5.951563 2.756205 2.144815 1.095837 3.304596 2.155826 2.775634 4.150910 2.699530 4.750297 5.204104 4.828616 4.268785 5.143232 3.357316 5.258379 3.542661 4.548113 3.055155 1.753943 0.000000 6.202574 6.923176 3.095717 3.586528 2.090600 3.408896 3.862751 1.088997 3.453115 2.161783 2.608437 4.577933 3.520510 3.392866 3.186857 3.620455 4.166675 4.163874 5.067594 5.073273 5.466567 3.664550 4.894744 4.097038 0.000000 7.471828 7.776083 4.430302 5.319554 2.087942 2.737237 3.290051 1.090846 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4.292518 3.664609 5.290052 7.003520 7.087885 4.676958 6.341599 5.722233 7.552193 6.082808 6.620856 6.778448 4.954410 2.467104 0.000000 6.469955 6.304143 2.040070 3.842012 1.024745 2.067064 2.668367 2.054795 3.250494 2.702122 2.072988 2.677677 2.486203 2.743307 2.848399 3.071234 4.166120 2.927499 4.925641 3.943115 4.831809 2.924210 3.654549 2.506634 2.342483 2.925826 3.919414 4.067236 2.583516 3.688075 2.695599 2.853284 2.493278 3.110320 3.650697 3.547217 2.552234 3.652549 3.244831 4.711298 2.571674 4.370436 0.000000 C16H22Cl2NO2(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.08269999999976 AuxInfo=1/0/N:12,9,10,13,7,18,20,8,11,14,17,6,16,21,19,15,2,1,5,4,3/CRV:6.3,7.3,11.3,13.3,14.3,15.3,16.3,19.4,20.1/rA:43nClClOO1N4CCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s5;s6;s11;s3s13;s3s4;s15;s16;s16;s1s17;s18;s2s19s20;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;s20;s5;/rC:-4.3068,.8133,1.223;-4.1574,-1.5662,-.9551;1.5508,1.7993,-.7803;.3429,3.3303,.3564;2.542,-.5368,.5037;2.8665,-1.9511,.0228;1.571,-2.7612,-.0682;1.7513,-.5328,1.7967;.7962,-2.7951,1.2489;.4852,-1.3692,1.7016;3.7663,.3651,.6289;3.5894,-1.909,-1.3177;3.8901,1.3839,-.5024;2.8197,2.4605,-.4814;.4136,2.2872,-.2671;-.7337,1.3712,-.5124;-1.8654,1.5152,.2901;-.6728,.3427,-1.4585;-2.9216,.6217,.167;-1.7347,-.5391,-1.5937;-2.8563,-.411,-.7763;3.515,-2.365,.7992;1.8434,-3.7703,-.3865;.944,-2.3307,-.8585;1.5253,.5123,2.0098;2.4267,-.9152,2.5643;1.3937,-3.3048,2.0134;-.1289,-3.3636,1.1248;-.2123,-.9007,1.0016;.0109,-1.3574,2.6864;3.6796,.883,1.583;4.6407,-.2804,.6781;2.9765,-1.4075,-2.072;4.5588,-1.4132,-1.2625;3.7597,-2.9363,-1.6459;4.8567,1.8805,-.3799;3.9025,.8917,-1.4771;2.9895,3.217,-1.2482;2.7456,2.9407,.4945;-1.9109,2.3066,1.0265;.2034,.2204,-2.0802;-1.6933,-1.3388,-2.3216;1.9333,-.1213,-.2082; 0.3875706 0.1706021 0.1412569 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= 626 626 626 626 626 MxSgAt= 43 MxSgA2= 43. 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= 610 RedAO= T EigKep= 1.08D-06 NBF= 610 NBsUse= 609 1.00D-06 EigRej= 5.48D-07 NBFU= 609 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= 627 627 627 627 627 MxSgAt= 43 MxSgA2= 43. 1 6.64574787e+00 -1.68539513e+00 -1.07295842e-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 42 43 17 17 8 8 7 6 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 0.009328989 0.006746093 -0.012028276 0.013983879 -0.008480229 0.003561905 -0.001790105 -0.010746461 0.007078426 -0.004993486 0.014413477 -0.010853856 0.001301840 0.003980446 0.002382419 -0.001501307 -0.005906236 0.002238802 0.002266019 -0.003014730 0.002923014 0.000934801 0.002779341 -0.008170378 0.002807642 -0.003082754 -0.001240236 0.003599454 0.002134261 -0.002572500 -0.007697558 0.000993626 -0.002421231 -0.002259988 -0.000967429 0.004199780 -0.003298057 0.000087947 0.003050831 -0.010383898 0.003731630 -0.000695147 0.010717201 -0.005600527 0.003302725 -0.001766438 0.000895850 -0.000499075 -0.000608678 0.003287526 -0.003742674 -0.002389197 -0.002883011 0.004481417 -0.005669256 -0.000603596 0.003503141 -0.001224524 -0.002964635 0.004108899 -0.005751941 0.001386332 0.000819725 0.000048756 0.000125975 -0.000442364 -0.000193255 -0.001168973 0.000461959 0.000149735 0.001207715 0.000327361 -0.000071589 0.001279061 0.000593150 -0.000534363 -0.000917526 0.000018500 -0.001313788 -0.000700834 -0.000876691 0.001637714 -0.000558256 0.000010083 0.000095197 0.000652239 0.001092363 0.000417696 0.000006112 -0.001549782 0.000679312 0.000376475 -0.000052387 0.000228144 -0.000322951 0.000074360 0.001170387 0.001458655 0.000279525 -0.001043823 0.000754963 -0.000227609 0.000423758 -0.001792572 0.000302314 -0.001592580 0.000526928 -0.000121574 0.001601764 -0.000250104 0.000036775 0.001332160 0.000753626 0.000872852 0.002610816 0.000166978 -0.000738228 -0.000942976 0.000305605 0.000148167 -0.001814589 0.000586355 -0.000920435 0.000654215 -0.000783909 0.000383576 0.000851918 0.002107518 0.000900374 0.014413477 0.003836275 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1748.77328825091 -1748.77330513538 -0.000016884471 -1748.77330518472 -0.000000049336 -1748.77330533914 -0.000000154424 -1748.77330534973 -0.000000010593 -1748.77330535158 -0.000000001846 -1748.77330535164 -0.000000000059 -1748.77330535187 -0.000000000234 -1748.77330535167 0.000000000204 -1748.77330535172 -0.000000000055 -1748.77330535 10 1.742855003996e+03 -8.256686179114e+03 2.681369135043e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414769118 LenY= 1414370326 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) PT213374.400S 2024-10-28T23:28:48.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl Cl O O N C 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 0.514054 0.518389 -0.041485 -0.363442 0.228590 -0.148681 -0.169571 -0.262780 -0.623883 -0.283801 -0.340489 -0.632870 -0.415831 -0.132371 -0.410172 0.502571 -0.234854 -0.280827 -0.536510 -0.616004 0.186910 0.223841 0.182776 0.188299 0.219738 0.231346 0.171240 0.174071 0.196471 0.184705 0.215057 0.229955 0.194952 0.182853 0.180573 0.204748 0.206837 0.209473 0.201994 0.188335 0.181359 0.193104 0.381331 1.00000 -101.57331 -101.57162 -19.18660 -19.13269 -14.41731 -10.32774 -10.26629 -10.26327 -10.23491 -10.22655 -10.22145 -10.21655 -10.21375 -10.20899 -10.20377 -10.20238 -10.18413 -10.17002 -10.16961 -10.16483 -10.16442 -9.48793 -9.48622 -7.25262 -7.25095 -7.24288 -7.24218 -7.24107 -7.24052 -1.12770 -1.04223 -0.99928 -0.93234 -0.87503 -0.86336 -0.82643 -0.80156 -0.79500 -0.77561 -0.76087 -0.72204 -0.70737 -0.66301 -0.65600 -0.63731 -0.62777 -0.62542 -0.59311 -0.57737 -0.55410 -0.52133 -0.51716 -0.51152 -0.50037 -0.49474 -0.48794 -0.48703 -0.47134 -0.46665 -0.45999 -0.45390 -0.44344 -0.43572 -0.42871 -0.42691 -0.41589 -0.40802 -0.39674 -0.39257 -0.38886 -0.38822 -0.38538 -0.38006 -0.37184 -0.36375 -0.35779 -0.35210 -0.35037 -0.34383 -0.32984 -0.32920 -0.32592 -0.32391 -0.32226 -0.30778 -0.27775 -0.26739 -0.07427 -0.04190 -0.02089 0.00052 0.01121 0.01327 0.01363 0.01701 0.02277 0.03022 0.03337 0.03537 0.03740 0.03930 0.05021 0.05337 0.05558 0.05729 0.06086 0.06367 0.06519 0.07458 0.07681 0.07923 0.08220 0.08549 0.08682 0.09113 0.09479 0.09657 0.10186 0.10470 0.10635 0.10977 0.11241 0.11752 0.12111 0.12492 0.12732 0.12810 0.13236 0.13413 0.13784 0.14345 0.14680 0.14755 0.15207 0.15429 0.15564 0.15744 0.16206 0.16376 0.16663 0.17118 0.17283 0.17464 0.17714 0.18078 0.18334 0.18462 0.18900 0.19018 0.19336 0.19648 0.19944 0.20185 0.20472 0.20604 0.20992 0.21140 0.21540 0.21719 0.22049 0.22378 0.22719 0.22937 0.23093 0.23300 0.23731 0.23872 0.24233 0.24519 0.24786 0.24941 0.25107 0.25169 0.25745 0.25775 0.26162 0.26450 0.26696 0.26957 0.27336 0.27853 0.28002 0.28315 0.28568 0.28635 0.28905 0.29356 0.30056 0.30348 0.30519 0.31127 0.31274 0.31718 0.31906 0.32345 0.32580 0.32817 0.33398 0.33818 0.34043 0.34305 0.35092 0.36104 0.36840 0.37160 0.38148 0.38582 0.38799 0.39178 0.40205 0.40790 0.42423 0.42988 0.43285 0.43830 0.44289 0.45048 0.45252 0.45448 0.46438 0.46715 0.48140 0.49444 0.49513 0.49741 0.50371 0.50756 0.51463 0.52345 0.52620 0.53591 0.53676 0.54876 0.55854 0.56603 0.57435 0.57604 0.58772 0.59007 0.60092 0.60192 0.60808 0.61258 0.61569 0.62043 0.62581 0.63369 0.63846 0.64049 0.64169 0.64796 0.65512 0.65553 0.66050 0.66461 0.67061 0.67719 0.67899 0.68938 0.68995 0.69662 0.69952 0.70453 0.70970 0.71270 0.71845 0.72193 0.72313 0.72890 0.73207 0.74058 0.74648 0.74984 0.75381 0.76309 0.76940 0.77496 0.78235 0.78404 0.79203 0.79582 0.80410 0.81171 0.81726 0.82942 0.83432 0.84600 0.84766 0.85522 0.85619 0.86325 0.86958 0.87986 0.88142 0.88866 0.90211 0.90567 0.90976 0.91466 0.92415 0.92833 0.93625 0.94156 0.95150 0.95620 0.95816 0.96325 0.97210 0.98265 0.98446 0.99747 1.00716 1.02233 1.03577 1.04609 1.06131 1.07688 1.07960 1.09241 1.10472 1.10920 1.12044 1.13340 1.14734 1.15292 1.16568 1.17350 1.18933 1.19557 1.19922 1.21028 1.21954 1.23781 1.24793 1.25251 1.25411 1.26389 1.27925 1.28307 1.29135 1.30881 1.31496 1.32029 1.34287 1.34870 1.37120 1.39651 1.39984 1.42412 1.44605 1.45023 1.45636 1.46665 1.48860 1.49501 1.49973 1.51016 1.52957 1.53440 1.54644 1.55206 1.55416 1.55593 1.56779 1.58027 1.58589 1.58911 1.59487 1.60135 1.60791 1.61513 1.62326 1.63032 1.63193 1.63738 1.64089 1.64652 1.65305 1.66139 1.66606 1.66806 1.67562 1.68746 1.69519 1.69741 1.70282 1.71537 1.72072 1.72411 1.73480 1.74458 1.74809 1.76035 1.76682 1.77163 1.78179 1.78365 1.79666 1.81179 1.81626 1.82388 1.84110 1.84846 1.85574 1.85972 1.87824 1.88321 1.89033 1.90061 1.90628 1.91516 1.92252 1.93488 1.93668 1.95033 1.96398 1.96997 1.97434 1.98039 1.99354 2.00477 2.03099 2.03773 2.03920 2.05021 2.06858 2.07931 2.09526 2.11025 2.13067 2.13892 2.15642 2.17362 2.17933 2.17986 2.19341 2.20867 2.21590 2.22293 2.25783 2.25916 2.26431 2.26743 2.27969 2.29179 2.29992 2.30722 2.31132 2.31342 2.31635 2.32658 2.34330 2.35628 2.39310 2.40115 2.41172 2.42473 2.42942 2.43786 2.45854 2.49338 2.49998 2.50511 2.50671 2.51629 2.52143 2.52825 2.54531 2.55762 2.56191 2.56763 2.57203 2.58305 2.59386 2.60484 2.62213 2.62390 2.63481 2.64972 2.65598 2.67765 2.69060 2.70067 2.71036 2.72006 2.72697 2.72912 2.74159 2.75169 2.75461 2.76159 2.77952 2.78618 2.79586 2.80231 2.80886 2.81339 2.82972 2.83335 2.83851 2.84272 2.84839 2.85568 2.86645 2.86837 2.88445 2.89048 2.91848 2.92458 2.92994 2.94470 2.94892 2.96689 2.96994 2.98169 2.99189 3.03218 3.04162 3.05538 3.08597 3.10415 3.11756 3.12308 3.14552 3.15827 3.16719 3.17806 3.20262 3.22623 3.23938 3.24472 3.28763 3.30023 3.31717 3.35992 3.37653 3.38442 3.41534 3.43975 3.45602 3.54353 3.55747 3.58227 3.60426 3.63171 3.67761 3.70918 3.77430 3.79054 3.80359 3.81444 3.81653 3.82893 3.83644 3.86010 3.86925 3.88636 3.89831 4.04480 4.07183 4.08771 4.09459 4.13324 4.15858 4.16051 4.18462 4.28945 4.30256 4.35044 4.35964 4.72581 4.73635 4.75816 4.82242 5.08535 5.12497 5.20901 5.41446 5.65582 5.90023 9.76597 9.79798 23.52533 23.81423 23.85173 23.85704 23.88087 23.89853 23.90695 23.92330 23.93555 23.94992 23.96808 23.99677 24.00327 24.00849 24.07093 24.14911 25.83475 25.90815 26.10053 26.19543 26.59477 26.80521 35.51641 49.90804 50.02852 215.75906 215.79413 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl Cl O O N C 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 0.517633 0.506292 -0.057912 -0.343652 0.198825 -0.150397 -0.150121 -0.295921 -0.671769 -0.177631 -0.315962 -0.637355 -0.402207 -0.128090 -0.379401 0.320567 -0.011468 -0.570129 -0.177227 -1.068044 0.451868 0.220834 0.182268 0.186266 0.222215 0.229445 0.170167 0.172131 0.189159 0.183532 0.214768 0.227837 0.195021 0.184231 0.180761 0.205885 0.206601 0.212824 0.202926 0.191692 0.185502 0.199492 0.378548 1.00000 6.39591391e+00 -1.84309692e+00 -1.03099496e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 16.2568 -4.6847 -0.0262 16.9183 -100.1710 -138.0946 -127.6670 -0.8026 3.8176 -2.5625 21.8066 -16.1171 -5.6895 -0.8026 3.8176 -2.5625 238.0598 -64.3943 9.3731 46.5620 14.8051 10.9474 21.5406 -4.9247 -12.2540 -8.6955 -6087.8221 -2738.6021 -1025.6492 93.5881 -1.5464 17.8246 -37.7641 8.0875 6.7935 -1368.7708 -1231.9647 -591.0448 -2.8777 -22.5685 8.9268 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1748.7733054 3.035E-9 1.058E-5 14.642858,-9.7967875,-4.8460705,7.2301226,-0.3371823,2.2088811 C01 [X(C16H22Cl2N1O2)] -5.7451166 -3.2368144 0.9063636 -0.000004794 0.000010258 0.000007849 -0.000003635 0.000009725 0.000006929 0.000042492 -0.000005884 0.000001179 -0.000004907 -0.000003765 -0.000002169 0.000027659 -0.000030773 0.000005337 -0.000004819 0.000020717 -0.000008122 0.000010136 -0.000004125 -0.000004285 0.000002801 0.000001722 0.000004499 0.000005592 -0.000004302 0.000004049 0.000007590 0.000010339 -0.000006330 -0.000035794 0.000010445 0.000013013 0.000002976 -0.000002405 -0.000005440 0.000014732 0.000002248 -0.000037301 -0.000053766 -0.000012921 -0.000005396 -0.000005798 0.000000680 0.000029843 -0.000001798 -0.000000963 -0.000008432 -0.000008658 0.000006945 0.000003238 -0.000006105 0.000001208 0.000000637 -0.000001006 -0.000001987 0.000015134 -0.000002381 0.000008771 0.000004079 -0.000007420 0.000016886 -0.000002039 0.000003621 0.000000477 -0.000004370 0.000008984 0.000002193 -0.000003139 -0.000002939 -0.000002857 -0.000000883 0.000002116 -0.000006951 -0.000005769 0.000004029 -0.000001065 -0.000001008 0.000008134 0.000005818 -0.000000912 0.000004715 0.000005307 -0.000000098 -0.000007516 -0.000000082 -0.000001647 0.000004446 -0.000001623 0.000000552 0.000005360 -0.000008225 -0.000000517 0.000005306 -0.000006724 0.000000242 -0.000002718 -0.000005300 -0.000003378 -0.000001428 -0.000002691 -0.000005738 0.000004578 -0.000002366 -0.000004394 -0.000005804 -0.000008830 0.000006094 -0.000004067 -0.000008959 -0.000001040 -0.000006625 -0.000005261 -0.000003360 0.000003626 -0.000002804 0.000001819 -0.000001689 0.000003793 0.000004127 -0.000004831 0.000002683 -0.000001009 0.000001388 0.000005436 0.000003411 0.000008217 0.000005210 0.000004746 309.08269999999976 AuxInfo=1/0/N:12,9,10,13,7,18,20,8,11,14,17,6,16,21,19,15,2,1,5,4,3/CRV:6.3,7.3,11.3,13.3,14.3,15.3,16.3,19.4,20.1/rA:43nClClOO1N4CCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s5;s6;s11;s3s13;s3s4;s15;s16;s16;s1s17;s18;s2s19s20;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;s20;s5;/rC:3.6734,1.709,-1.827;4.321,-.45,.4855;-2.0031,1.5074,.8251;-1.3173,3.1708,-.538;-2.5493,-1.0923,-.1906;-2.4791,-2.4976,.407;-1.0275,-2.9824,.3834;-1.9246,-1.0184,-1.5695;-.4119,-2.9509,-1.0152;-.4948,-1.535,-1.5838;-3.9573,-.5051,-.2149;-3.044,-2.5074,1.822;-4.1953,.5509,.8628;-3.4163,1.8363,.6479;-1.074,2.1953,.1482;.2759,1.5871,.3018;1.2496,1.9156,-.6413;.5599,.6552,1.3056;2.493,1.2983,-.5987;1.8074,.0516,1.3588;2.7734,.361,.403;-3.0914,-3.1116,-.2583;-1.0195,-3.9964,.7902;-.4383,-2.3559,1.0642;-1.9746,.029,-1.8684;-2.5694,-1.6072,-2.2245;-.9511,-3.6453,-1.6696;.6287,-3.2824,-.9741;.1439,-.8633,-1.0034;-.1446,-1.4991,-2.6187;-4.0972,-.0635,-1.2005;-4.6558,-1.3337,-.1186;-2.4891,-1.8182,2.4647;-4.103,-2.2506,1.8586;-2.9321,-3.5151,2.227;-5.2589,.8033,.8324;-3.9874,.1527,1.8581;-3.6761,2.5966,1.3852;-3.5619,2.2367,-.3555;1.0288,2.6317,-1.4218;-.1914,.3904,2.0368;2.0331,-.6723,2.1309;-1.9826,-.491,.4156; Gaussian 16 GINC-DEPAZ12 APULGAR Optimization piperalin CONF7 water EM64L-G16RevC.01 123 C1[X(C16H22Cl2NO2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.08269999999976 AuxInfo=1/0/N:12,9,10,13,7,18,20,8,11,14,17,6,16,21,19,15,2,1,5,4,3/CRV:6.3,7.3,11.3,13.3,14.3,15.3,16.3,19.4,20.1/rA:43nClClOO1N4CCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s5;s6;s11;s3s13;s3s4;s15;s16;s16;s1s17;s18;s2s19s20;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;s20;s5;/rC:3.6734,1.709,-1.827;4.321,-.45,.4855;-2.0031,1.5074,.8251;-1.3173,3.1708,-.538;-2.5493,-1.0923,-.1906;-2.4791,-2.4976,.407;-1.0275,-2.9824,.3834;-1.9246,-1.0184,-1.5695;-.4119,-2.9509,-1.0152;-.4948,-1.535,-1.5838;-3.9573,-.5051,-.2149;-3.044,-2.5074,1.822;-4.1953,.5509,.8628;-3.4163,1.8363,.6479;-1.074,2.1953,.1482;.2759,1.5871,.3018;1.2496,1.9156,-.6413;.5599,.6552,1.3056;2.493,1.2983,-.5987;1.8074,.0516,1.3588;2.7734,.361,.403;-3.0914,-3.1116,-.2583;-1.0195,-3.9964,.7903;-.4383,-2.3559,1.0642;-1.9746,.029,-1.8684;-2.5694,-1.6072,-2.2245;-.9511,-3.6453,-1.6696;.6287,-3.2824,-.9741;.1439,-.8633,-1.0034;-.1446,-1.4991,-2.6187;-4.0972,-.0635,-1.2005;-4.6558,-1.3337,-.1186;-2.4891,-1.8182,2.4647;-4.103,-2.2506,1.8586;-2.9321,-3.5151,2.227;-5.2589,.8033,.8324;-3.9874,.1527,1.8581;-3.6761,2.5966,1.3852;-3.5619,2.2367,-.3555;1.0288,2.6317,-1.4218;-.1914,.3904,2.0368;2.0331,-.6723,2.1309;-1.9826,-.491,.4156; Optimization piperalin CONF7 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 35 16 16 14 12 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 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 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 3 0 0 2 0 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 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 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 R42 R43 R44 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 18 19 20 20 19 21 14 15 15 6 8 11 43 7 12 22 9 23 24 10 25 26 10 27 28 29 30 13 31 32 33 34 35 14 36 37 38 39 16 17 18 19 40 20 41 21 21 42 1.7524 1.7491 1.4617 1.3396 1.2173 1.5287 1.5156 1.5258 1.0247 1.5307 1.5236 1.093 1.5284 1.0927 1.0969 1.5204 1.0903 1.0915 1.5281 1.096 1.0929 1.0936 1.0931 1.5274 1.089 1.088 1.0937 1.0902 1.0918 1.5183 1.0936 1.0919 1.0905 1.0901 1.4884 1.3948 1.3988 1.3889 1.0819 1.3869 1.0813 1.4001 1.3937 1.0822 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 14 6 6 6 8 8 11 5 5 5 7 7 12 6 6 6 9 9 23 5 5 5 10 10 25 7 7 7 10 10 27 8 8 8 9 9 29 5 5 5 13 13 31 6 6 6 33 33 34 11 11 11 14 14 36 3 3 3 13 13 38 3 3 4 15 15 17 16 16 19 16 16 20 1 1 17 18 18 21 2 2 19 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 15 8 11 43 11 43 43 7 12 22 12 22 22 9 23 24 23 24 24 10 25 26 25 26 26 10 27 28 27 28 28 9 29 30 29 30 30 13 31 32 31 32 32 33 34 35 34 35 35 14 36 37 36 37 37 13 38 39 38 39 39 4 16 16 17 18 18 19 40 40 20 41 41 17 21 21 21 42 42 19 20 20 119.5913 112.4311 113.7255 106.4217 110.3109 106.3627 107.0934 109.1871 110.6069 104.6409 111.3428 110.1177 110.7325 112.9295 107.1644 108.5973 110.9115 109.8682 107.1595 112.3122 106.1017 106.0336 111.5252 111.5037 109.0624 109.7384 109.5779 110.0461 109.7726 110.2909 107.3805 111.2453 109.6053 107.4003 109.8743 111.4238 107.1734 113.4876 106.7992 107.331 109.7665 111.3517 107.849 110.7059 112.9449 108.2054 108.9493 108.1566 107.7254 113.9249 106.9474 111.1834 107.4348 109.8779 107.1361 106.7622 107.7696 108.8605 111.863 111.8837 109.5405 123.894 111.5345 124.5354 117.8455 122.0322 120.0229 119.9702 120.0769 119.9335 120.0092 120.4845 119.502 118.5116 121.5648 119.9203 120.0339 120.4039 119.5557 121.4204 118.5513 120.0276 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 15 15 15 14 14 8 8 8 11 11 11 43 43 43 6 6 6 11 11 11 43 43 43 6 6 6 8 8 8 43 43 43 5 5 5 12 12 12 22 22 22 5 5 5 7 7 7 22 22 22 6 6 6 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 5 5 5 31 31 31 32 32 32 11 11 11 36 36 36 37 37 37 3 3 4 4 15 15 18 18 15 15 17 17 16 16 40 40 16 16 41 41 1 1 17 17 18 18 42 42 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 14 14 14 15 15 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 13 38 39 4 16 7 12 22 7 12 22 7 12 22 10 25 26 10 25 26 10 25 26 13 31 32 13 31 32 13 31 32 9 23 24 9 23 24 9 23 24 33 34 35 33 34 35 33 34 35 10 27 28 10 27 28 10 27 28 9 29 30 9 29 30 9 29 30 8 29 30 8 29 30 8 29 30 14 36 37 14 36 37 14 36 37 3 38 39 3 38 39 3 38 39 17 18 17 18 19 40 19 40 20 41 20 41 1 21 1 21 21 42 21 42 2 20 2 20 2 19 2 19 149.8012 -89.8724 28.8545 6.4267 -171.4717 53.8555 176.7123 -64.0044 -179.8723 -57.0155 62.2678 -62.2104 60.6465 179.9298 -54.491 -176.5818 67.5279 177.416 55.3252 -60.5651 61.6102 -60.4806 -176.3709 104.237 -134.6738 -19.2309 -128.3827 -7.2935 108.1494 -13.0358 108.0533 -136.5038 -56.0142 -178.4444 66.1052 -178.4305 59.1393 -56.3111 58.3467 -64.0835 -179.5338 -59.0191 63.4604 -177.3786 62.575 -174.9455 -55.7845 -174.5541 -52.0747 67.0864 57.1064 -63.4953 178.648 177.4154 56.8136 -61.0431 -64.2968 175.1015 57.2448 54.6465 -67.0671 176.8232 173.6018 51.8881 -64.2216 -64.2071 174.0793 57.9696 -55.0295 66.5275 -174.8455 65.4542 -172.9888 -54.3618 -176.4242 -54.8672 63.7598 68.5173 -172.937 -56.2936 -50.8904 67.6554 -175.7013 -170.2432 -51.6974 64.9459 -67.3145 175.0213 51.6854 174.4185 56.7544 -66.5816 58.1906 -59.4736 177.1905 160.501 -15.8728 -17.3814 166.2448 -175.2295 3.1653 1.22 179.6149 175.9184 -3.3194 -0.3782 -179.6161 178.4312 -0.9187 0.0341 -179.3159 -0.7623 -179.8281 178.4831 -0.5827 0.1377 -179.55 179.4673 -0.2204 -178.6336 1.063 0.4402 -179.8633 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00222 0.00261 0.00313 0.00483 0.00494 0.00520 0.00634 0.00792 0.01024 0.01443 0.01635 0.01694 0.01774 0.01834 0.01998 0.02221 0.02479 0.02633 0.02875 0.03098 0.03561 0.03680 0.03716 0.03735 0.03794 0.03805 0.03880 0.03959 0.03988 0.04295 0.04330 0.04374 0.04528 0.04577 0.04723 0.04990 0.05080 0.05339 0.05615 0.05682 0.06290 0.06814 0.06870 0.07036 0.07190 0.07356 0.07608 0.07978 0.08390 0.09294 0.09479 0.09917 0.10473 0.11374 0.11484 0.11808 0.12352 0.12364 0.13318 0.13722 0.14235 0.14619 0.14740 0.15564 0.17210 0.17543 0.18288 0.19030 0.19191 0.19695 0.20079 0.21358 0.21804 0.22003 0.22886 0.23385 0.23794 0.24103 0.25475 0.25904 0.26824 0.27012 0.27368 0.27611 0.28179 0.28831 0.29647 0.29993 0.31354 0.31896 0.32568 0.32592 0.32895 0.33123 0.33446 0.33497 0.33518 0.33644 0.33711 0.33790 0.33874 0.33882 0.34137 0.34168 0.34315 0.34545 0.34648 0.34968 0.35046 0.35901 0.36239 0.36506 0.36991 0.40123 0.42585 0.42733 0.45009 0.46438 0.46509 0.47426 0.50778 0.79274 1.43151 Angle between quadratic step and forces= 72.66 degrees. 1 2 0.00053691 0.00000015 0.00000006 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 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 3.31151 3.30538 2.76230 2.53155 2.30031 2.88882 2.86405 2.88332 1.93649 2.89251 2.87917 2.06544 2.88833 2.06482 2.07282 2.87306 2.06043 2.06272 2.88765 2.07107 2.06525 2.06656 2.06565 2.88644 2.05796 2.05602 2.06671 2.06021 2.06328 2.86908 2.06656 2.06347 2.06072 2.06001 2.81275 2.63586 2.64332 2.62460 2.04458 2.62086 2.04337 2.64586 2.63379 2.04502 2.08726 1.96229 1.98489 1.85741 1.92529 1.85638 1.86913 1.90568 1.93045 1.82633 1.94330 1.92192 1.93265 1.97099 1.87037 1.89538 1.93577 1.91756 1.87029 1.96022 1.85182 1.85064 1.94648 1.94611 1.90350 1.91530 1.91249 1.92067 1.91589 1.92494 1.87414 1.94160 1.91297 1.87449 1.91767 1.94471 1.87053 1.98073 1.86400 1.87328 1.91579 1.94345 1.88232 1.93218 1.97126 1.88854 1.90152 1.88769 1.88016 1.98837 1.86658 1.94052 1.87509 1.91773 1.86988 1.86335 1.88093 1.89997 1.95238 1.95274 1.91184 2.16236 1.94664 2.17355 2.05679 2.12986 2.09480 2.09387 2.09574 2.09323 2.09455 2.10285 2.08570 2.06842 2.12171 2.09300 2.09499 2.10144 2.08664 2.11919 2.06911 2.09488 2.61452 -1.56857 0.50361 0.11217 -2.99275 0.93996 3.08421 -1.11709 -3.13936 -0.99511 1.08678 -1.08578 1.05848 3.14037 -0.95105 -3.08193 1.17858 3.09649 0.96561 -1.05706 1.07530 -1.05558 -3.07825 1.81928 -2.35050 -0.33564 -2.24070 -0.12730 1.88756 -0.22752 1.88589 -2.38244 -0.97763 -3.11444 1.15375 -3.11420 1.03218 -0.98281 1.01834 -1.11847 -3.13346 -1.03008 1.10759 -3.09584 1.09214 -3.05337 -0.97362 -3.04654 -0.90887 1.17088 0.99670 -1.10820 3.11800 3.09648 0.99159 -1.06540 -1.12219 3.05610 0.99911 0.95376 -1.17054 3.08615 3.02992 0.90562 -1.12088 -1.12062 3.03826 1.01176 -0.96045 1.16112 -3.05163 1.14239 -3.01922 -0.94879 -3.07918 -0.95761 1.11282 1.19585 -3.01832 -0.98251 -0.88821 1.18081 -3.06657 -2.97130 -0.90229 1.13352 -1.17486 3.05470 0.90208 3.04418 0.99055 -1.16207 1.01562 -1.03801 3.09256 2.80127 -0.27703 -0.30336 2.90152 -3.05833 0.05524 0.02129 3.13487 3.07036 -0.05794 -0.00660 -3.13489 3.11421 -0.01603 0.00059 -3.12965 -0.01330 -3.13859 3.11512 -0.01017 0.00240 -3.13374 3.13230 -0.00385 -3.11774 0.01855 0.00768 -3.13921 -0.00000 -0.00000 0.00004 -0.00002 -0.00000 -0.00003 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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0.00003 -0.00001 -0.00000 0.00000 0.00000 -0.00002 0.00002 0.00003 -0.00004 -0.00002 0.00002 -0.00002 -0.00003 0.00006 -0.00000 -0.00000 -0.00000 -0.00002 0.00004 0.00000 0.00001 -0.00006 0.00000 0.00001 -0.00004 -0.00004 0.00004 0.00003 -0.00005 0.00006 -0.00004 -0.00006 -0.00003 0.00007 0.00001 0.00005 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00010 0.00005 -0.00005 0.00005 -0.00005 -0.00011 -0.00004 -0.00002 -0.00011 0.00004 0.00011 0.00001 -0.00001 0.00005 -0.00004 0.00002 -0.00004 0.00002 -0.00002 0.00003 -0.00001 -0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00002 0.00002 0.00046 0.00047 0.00041 0.00017 0.00027 0.00003 0.00004 0.00001 -0.00004 -0.00003 -0.00006 -0.00004 -0.00002 -0.00005 -0.00014 -0.00016 -0.00016 -0.00003 -0.00006 -0.00005 -0.00006 -0.00008 -0.00008 0.00012 0.00015 0.00015 0.00006 0.00008 0.00009 0.00009 0.00012 0.00012 0.00012 0.00010 0.00012 0.00011 0.00010 0.00012 0.00013 0.00011 0.00014 0.00007 0.00005 0.00007 0.00010 0.00008 0.00010 0.00009 0.00007 0.00009 -0.00014 -0.00010 -0.00011 -0.00010 -0.00005 -0.00007 -0.00012 -0.00007 -0.00009 0.00008 0.00009 0.00003 0.00014 0.00015 0.00009 0.00011 0.00012 0.00005 0.00003 -0.00003 0.00004 0.00002 -0.00004 0.00003 -0.00000 -0.00006 0.00000 -0.00034 -0.00019 -0.00031 -0.00029 -0.00014 -0.00026 -0.00040 -0.00025 -0.00037 -0.00034 -0.00031 -0.00043 -0.00049 -0.00047 -0.00059 -0.00036 -0.00034 -0.00046 0.00017 0.00004 0.00027 0.00013 -0.00018 -0.00013 -0.00005 -0.00000 0.00022 0.00016 0.00008 0.00003 0.00002 -0.00001 -0.00003 -0.00006 -0.00005 -0.00007 0.00001 -0.00001 0.00001 0.00002 0.00004 0.00005 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00020 -0.00005 0.00001 -0.00014 -0.00001 0.00014 0.00003 0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00011 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00010 0.00001 0.00002 -0.00001 -0.00001 -0.00003 -0.00002 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0.00008 0.00009 0.00009 0.00012 0.00012 0.00012 0.00010 0.00012 0.00011 0.00010 0.00012 0.00013 0.00011 0.00014 0.00007 0.00005 0.00007 0.00010 0.00008 0.00010 0.00009 0.00007 0.00009 -0.00014 -0.00010 -0.00011 -0.00010 -0.00005 -0.00007 -0.00012 -0.00007 -0.00009 0.00008 0.00009 0.00003 0.00014 0.00015 0.00009 0.00011 0.00012 0.00005 0.00003 -0.00003 0.00004 0.00002 -0.00004 0.00003 -0.00000 -0.00006 0.00000 -0.00034 -0.00019 -0.00031 -0.00029 -0.00014 -0.00026 -0.00040 -0.00025 -0.00037 -0.00034 -0.00031 -0.00043 -0.00049 -0.00047 -0.00059 -0.00036 -0.00034 -0.00046 0.00017 0.00004 0.00027 0.00013 -0.00018 -0.00013 -0.00005 -0.00000 0.00022 0.00016 0.00008 0.00003 0.00002 -0.00001 -0.00003 -0.00006 -0.00005 -0.00007 0.00001 -0.00001 0.00001 0.00002 0.00004 0.00005 -0.00001 -0.00002 0.00001 0.00000 3.31151 3.30538 2.76250 2.53150 2.30032 2.88868 2.86404 2.88346 1.93652 2.89255 2.87916 2.06544 2.88831 2.06481 2.07280 2.87305 2.06042 2.06273 2.88767 2.07106 2.06524 2.06655 2.06565 2.88634 2.05794 2.05601 2.06670 2.06021 2.06328 2.86898 2.06657 2.06348 2.06071 2.06000 2.81271 2.63584 2.64331 2.62460 2.04458 2.62084 2.04337 2.64582 2.63378 2.04502 2.08715 1.96229 1.98481 1.85746 1.92528 1.85640 1.86914 1.90570 1.93044 1.82633 1.94330 1.92192 1.93263 1.97101 1.87041 1.89534 1.93575 1.91758 1.87027 1.96019 1.85189 1.85063 1.94648 1.94611 1.90347 1.91534 1.91250 1.92067 1.91583 1.92494 1.87415 1.94156 1.91293 1.87453 1.91770 1.94467 1.87059 1.98070 1.86394 1.87325 1.91586 1.94346 1.88236 1.93218 1.97126 1.88855 1.90151 1.88768 1.88018 1.98846 1.86664 1.94047 1.87514 1.91768 1.86977 1.86331 1.88092 1.89987 1.95241 1.95285 1.91185 2.16235 1.94669 2.17352 2.05681 2.12982 2.09482 2.09385 2.09577 2.09323 2.09455 2.10283 2.08573 2.06840 2.12172 2.09301 2.09497 2.10148 2.08662 2.11919 2.06909 2.09489 2.61499 -1.56810 0.50402 0.11234 -2.99248 0.93998 3.08425 -1.11707 -3.13941 -0.99514 1.08672 -1.08581 1.05846 3.14032 -0.95119 -3.08209 1.17843 3.09646 0.96555 -1.05712 1.07525 -1.05566 -3.07833 1.81940 -2.35035 -0.33549 -2.24064 -0.12721 1.88765 -0.22743 1.88600 -2.38232 -0.97752 -3.11434 1.15388 -3.11409 1.03227 -0.98270 1.01847 -1.11835 -3.13332 -1.03001 1.10764 -3.09577 1.09224 -3.05330 -0.97352 -3.04646 -0.90881 1.17097 0.99655 -1.10830 3.11788 3.09638 0.99153 -1.06547 -1.12231 3.05602 0.99902 0.95384 -1.17045 3.08617 3.03006 0.90577 -1.12079 -1.12052 3.03838 1.01181 -0.96042 1.16109 -3.05159 1.14241 -3.01926 -0.94876 -3.07918 -0.95767 1.11282 1.19551 -3.01851 -0.98282 -0.88850 1.18067 -3.06683 -2.97171 -0.90254 1.13315 -1.17520 3.05439 0.90165 3.04368 0.99008 -1.16265 1.01525 -1.03835 3.09210 2.80144 -0.27700 -0.30310 2.90165 -3.05852 0.05511 0.02124 3.13487 3.07058 -0.05777 -0.00652 -3.13487 3.11423 -0.01605 0.00056 -3.12971 -0.01335 -3.13866 3.11513 -0.01018 0.00241 -3.13372 3.13233 -0.00380 -3.11775 0.01854 0.00769 -3.13921 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000007 0.001981 0.000537 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.282614e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 631 A 610 A 610 966 631 87 87 2083.7352749228 43 43 43 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 -0.0576645752 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.229281 0.000000 6.268735 6.628790 0.000000 5.357764 6.778483 2.257238 0.000000 7.017593 6.933273 2.843996 4.451082 0.000000 7.780714 7.102141 4.054789 5.862863 1.528699 0.000000 6.999495 5.918583 4.615766 6.228521 2.493564 1.530653 0.000000 6.232358 6.599499 3.481347 4.356820 1.515590 2.530227 2.911323 0.000000 6.250012 5.559377 5.078926 6.206662 2.950107 2.549892 1.528437 2.515990 0.000000 5.287331 5.352651 4.163427 4.890247 2.521533 2.971156 2.499741 1.520359 1.528078 0.000000 8.107356 8.308095 2.991789 4.537204 1.525788 2.557717 3.883183 2.496082 4.380991 3.863173 0.000000 8.730223 7.762909 4.265663 6.386908 2.509527 1.523589 2.522248 3.869394 3.895500 4.363930 2.998690 0.000000 8.395943 8.583145 2.392045 4.136259 2.553191 3.527871 4.769551 3.678907 5.486671 4.902072 1.527440 3.405622 0.000000 7.510374 8.069646 1.461745 2.755583 3.167206 4.440548 5.384786 3.910386 5.891508 4.988131 2.553249 4.514879 1.518252 0.000000 5.164815 6.018005 1.339636 1.217271 3.619280 4.905515 5.183184 3.741847 5.317408 4.153304 3.967065 5.366328 3.599594 2.421837 0.000000 4.011233 4.532816 2.339637 2.398234 3.924667 4.928048 4.752433 3.890027 4.775046 3.727851 4.750196 5.486119 4.623782 3.716738 1.488442 0.000000 2.706164 4.037200 3.591263 2.859242 4.866429 5.871854 5.497770 4.421019 5.155888 3.979661 5.757955 6.638227 5.811314 4.841429 2.469922 1.394838 0.000000 4.540643 4.004970 2.743362 3.640144 3.867702 4.470240 4.074588 4.152036 4.397093 3.775946 4.905455 4.822550 4.776848 4.199712 2.525992 1.398786 2.419629 0.000000 1.752376 2.751950 4.720807 4.246016 5.595177 6.335773 5.628700 5.081794 5.164027 4.233745 6.708695 7.141533 6.886757 6.063316 3.753096 2.410409 1.388879 2.788658 0.000000 4.047005 2.707819 4.113902 4.805306 4.763344 5.077217 4.265288 4.862827 4.424443 4.059046 6.001537 5.504466 6.043757 5.565750 3.789855 2.412591 2.790349 1.386898 2.419897 0.000000 2.756785 1.749134 4.930283 5.051169 5.549393 5.980056 5.062192 5.278724 4.808988 4.268893 6.814350 6.639605 6.986417 6.367836 4.269854 2.784118 2.414386 2.408516 1.400127 1.393739 0.000000 8.453492 7.910841 4.867602 6.534073 2.091934 1.092986 2.165262 2.731700 2.789058 3.314417 2.746933 2.166788 3.986115 5.040654 5.691935 5.807775 6.653129 5.474184 7.123815 6.051359 6.847855 0.000000 7.837420 6.418034 5.591157 7.295338 3.425844 2.126956 1.092657 3.905933 2.173060 3.459830 4.672338 2.716704 5.546952 6.307556 6.225122 5.752606 6.492342 4.939417 6.503903 4.969992 5.789986 2.485009 0.000000 6.464386 5.159283 4.175025 5.820972 2.761785 2.148708 1.096888 3.306699 2.163063 2.772934 4.176749 2.717916 4.754419 5.159060 4.685712 4.079020 4.899328 3.181399 4.970970 3.305399 4.258412 3.059291 1.761894 0.000000 5.892667 6.738263 3.072663 3.474583 2.098205 3.437368 3.877599 1.090334 3.471266 2.171814 2.636398 4.603864 3.558508 3.417105 3.093589 3.493112 3.931965 4.109673 4.814822 4.971728 5.273790 3.701750 4.917772 4.080162 0.000000 7.080031 7.494011 4.395617 5.219290 2.098177 2.779542 3.327108 1.091546 2.814733 2.172467 2.679490 4.172490 4.102703 4.563506 4.724879 4.968006 5.431496 5.231824 6.059094 5.894674 6.270812 2.530158 4.147206 3.989683 1.776993 0.000000 7.076666 6.530647 5.820733 6.919116 3.355553 2.822138 2.158674 2.803335 1.095964 2.160840 4.584200 4.226846 5.877559 6.441749 6.118156 5.724523 6.068317 5.443259 6.119459 5.517873 5.849658 2.618688 2.485677 3.065792 3.819402 2.660994 0.000000 5.908633 4.877114 5.753804 6.754363 3.938316 3.490285 2.162326 3.464087 1.092881 2.165106 5.414980 4.680567 6.429546 6.722675 5.844977 5.046280 5.245574 4.550454 4.959787 4.236394 4.446477 3.792211 2.517782 2.480244 4.306101 3.820698 1.763833 0.000000 4.444336 4.453742 3.684215 4.315734 2.822483 3.397142 2.790335 2.150153 2.160352 1.093577 4.191703 4.566070 4.930615 4.763383 3.487710 2.779483 3.012640 2.794702 3.217837 3.030532 3.223577 4.009670 3.793079 2.615709 2.456056 3.066951 3.063087 2.467434 0.000000 5.049368 5.538837 4.934893 5.245273 3.441462 3.949907 3.462941 2.121395 2.179473 1.093096 4.615548 5.398407 5.721101 5.700868 4.708294 4.269805 4.185046 4.531834 4.343186 4.694187 4.594138 4.105486 4.315423 3.792637 2.499387 2.458937 2.481410 2.546185 1.759738 0.000000 7.994799 8.594094 3.309993 4.315940 2.115297 3.335743 4.522401 2.401740 4.685466 3.910249 1.089025 4.027052 2.155028 2.736658 4.007620 4.909720 5.728724 5.337188 6.756329 6.436427 7.068059 3.345208 5.376209 4.875629 2.227178 2.401265 4.790419 5.722554 4.320395 4.437974 0.000000 9.030612 9.040368 3.999915 5.622454 2.121511 2.523602 4.016787 3.108680 4.629266 4.416046 1.088000 2.782241 2.174155 3.488934 5.035311 5.747100 6.760558 5.760837 7.633033 6.773043 7.637896 2.372243 4.597650 4.497873 3.479605 2.977053 4.633987 5.696941 4.903187 5.160277 1.759562 0.000000 8.296723 7.222592 3.739545 5.939626 2.753397 2.166958 2.797037 4.151256 4.208056 4.521946 3.325726 1.093656 3.330140 4.185162 4.845254 4.890704 6.129131 4.093581 6.627037 4.814405 6.057511 3.074185 3.115768 2.540875 4.738387 4.694642 4.774500 4.867194 4.457836 5.607065 4.370237 3.406285 0.000000 9.472809 8.722997 4.427234 6.549449 2.820459 2.192029 3.488617 4.244478 4.730094 5.038030 2.714336 1.090215 2.974664 4.317386 5.645015 6.027101 7.228914 5.521946 7.882883 6.362556 7.498293 2.499199 3.700941 3.751255 4.859752 4.408850 4.932311 5.610486 5.305844 6.023260 3.760565 2.248477 1.777363 0.000000 9.346616 8.064471 5.296635 7.413110 3.444046 2.133750 2.703773 4.654241 4.145135 4.938020 4.009264 1.091842 4.470899 5.600463 6.354731 6.326955 7.430142 5.516792 7.783659 5.994847 7.134782 2.522881 2.440075 2.985818 5.499963 4.856704 4.373155 4.793792 5.189399 5.942647 5.001891 3.637453 1.769860 1.762243 0.000000 9.363660 9.667709 3.331025 4.797788 3.461460 4.336338 5.695428 4.495010 6.403250 5.831173 2.121979 4.104309 1.093578 2.120363 4.463078 5.615077 6.765307 5.839829 7.898398 7.125591 8.055916 4.605889 6.404029 5.768196 4.322092 4.731692 6.678893 7.390569 5.944572 6.585376 2.496698 2.415612 4.148322 3.422830 5.099752 0.000000 8.642277 8.442496 2.615241 4.688175 2.795544 3.377030 4.556805 4.168273 5.538281 5.185859 2.175038 2.822631 1.091941 2.150537 3.947593 4.759673 6.064697 4.608166 7.024467 5.817097 6.918737 3.992191 5.211891 4.418039 4.237087 4.666411 6.007358 6.413223 5.127164 6.126725 3.068154 2.561925 2.549014 2.406115 3.834410 1.758388 0.000000 8.069766 8.604870 2.073357 3.097148 4.166584 5.323513 6.256472 4.986566 6.869626 6.000472 3.501399 5.161431 2.174240 1.090485 2.909008 4.220265 5.369637 4.660311 6.609023 6.045330 6.896264 5.968774 7.132945 5.925611 4.480343 5.650365 7.464498 7.658998 5.680545 6.728862 3.733524 4.320713 4.697275 4.888914 6.214075 2.454897 2.508551 0.000000 7.402218 8.370458 2.086928 2.438018 3.483430 4.915957 5.848713 3.840531 6.104799 5.014089 2.773683 5.245503 2.174212 1.090113 2.538719 3.947420 4.830643 4.716868 6.131993 6.045009 6.650504 5.369788 6.828446 5.732671 3.111603 4.387875 6.568172 6.957303 4.874652 5.545803 2.508238 3.741720 5.054331 5.032963 6.336300 2.519005 3.069795 1.781211 0.000000 2.830055 4.896161 3.937649 2.564407 5.309086 6.477597 6.245354 4.697584 5.779767 4.439408 6.013130 7.315733 6.069597 4.967481 2.660273 2.151471 1.081947 3.400681 2.144590 3.872265 3.395453 7.163458 7.281505 5.762645 3.999211 5.617747 6.586505 5.944502 3.629423 4.457931 5.795628 7.052480 6.876156 7.805962 8.172251 6.925277 6.485736 5.478763 4.729437 0.000000 5.621759 4.845042 2.449088 3.953145 3.566389 4.028690 3.848201 4.241899 4.530771 4.111928 4.478196 4.071976 4.175489 3.797275 2.757339 2.158804 3.402173 1.081305 3.869866 2.137693 3.385319 5.093310 4.635104 2.923883 4.308173 5.272912 5.531855 4.819529 3.305621 5.024562 5.093263 5.248701 3.215643 4.723042 4.775063 5.224933 3.807578 4.175438 4.526733 4.298097 0.000000 4.901669 2.826891 4.769382 5.754770 5.153978 5.163632 4.213912 5.429134 4.589947 4.575279 6.435500 5.407388 6.472726 6.179636 4.669858 3.396802 3.872495 2.147966 3.397831 1.082180 2.145133 6.157819 4.707991 3.174869 5.704994 6.405128 5.673379 4.292518 3.664609 5.290052 7.003520 7.087885 4.676958 6.341599 5.722233 7.552193 6.082808 6.620856 6.778448 4.954410 2.467104 0.000000 6.469955 6.304143 2.040070 3.842012 1.024745 2.067064 2.668367 2.054795 3.250494 2.702122 2.072988 2.677677 2.486203 2.743307 2.848399 3.071234 4.166120 2.927499 4.925641 3.943115 4.831809 2.924210 3.654549 2.506634 2.342483 2.925826 3.919414 4.067236 2.583516 3.688075 2.695599 2.853284 2.493278 3.110320 3.650697 3.547217 2.552234 3.652549 3.244831 4.711298 2.571674 4.370436 0.000000 C16H22Cl2NO2(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.08269999999976 AuxInfo=1/0/N:12,9,10,13,7,18,20,8,11,14,17,6,16,21,19,15,2,1,5,4,3/CRV:6.3,7.3,11.3,13.3,14.3,15.3,16.3,19.4,20.1/rA:43nClClOO1N4CCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s5;s6;s11;s3s13;s3s4;s15;s16;s16;s1s17;s18;s2s19s20;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;s20;s5;/rC:-4.3068,.8133,1.223;-4.1574,-1.5662,-.9551;1.5508,1.7993,-.7803;.3429,3.3303,.3564;2.542,-.5368,.5037;2.8665,-1.9511,.0228;1.571,-2.7612,-.0682;1.7513,-.5328,1.7967;.7962,-2.7951,1.2489;.4852,-1.3692,1.7016;3.7663,.3651,.6289;3.5894,-1.909,-1.3177;3.8901,1.3839,-.5024;2.8197,2.4605,-.4814;.4136,2.2872,-.2671;-.7337,1.3712,-.5124;-1.8654,1.5152,.2901;-.6728,.3427,-1.4585;-2.9216,.6217,.167;-1.7347,-.5391,-1.5937;-2.8563,-.411,-.7763;3.515,-2.365,.7992;1.8434,-3.7703,-.3865;.944,-2.3307,-.8585;1.5253,.5123,2.0098;2.4267,-.9152,2.5643;1.3937,-3.3048,2.0134;-.1289,-3.3636,1.1248;-.2123,-.9007,1.0016;.0109,-1.3574,2.6864;3.6796,.883,1.583;4.6407,-.2804,.6781;2.9765,-1.4075,-2.072;4.5588,-1.4132,-1.2625;3.7597,-2.9363,-1.6459;4.8567,1.8805,-.3799;3.9025,.8917,-1.4771;2.9895,3.217,-1.2482;2.7456,2.9407,.4945;-1.9109,2.3066,1.0265;.2034,.2204,-2.0802;-1.6933,-1.3388,-2.3216;1.9333,-.1213,-.2082; 0.3875706 0.1706021 0.1412569 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= 610 RedAO= T EigKep= 1.08D-06 NBF= 610 NBsUse= 609 1.00D-06 EigRej= 5.48D-07 NBFU= 609 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= 627 627 627 627 627 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1748.77330535167 -1748.77330535 1 1.742855004118e+03 -8.256686176891e+03 2.681369132698e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414769118 LenY= 1414370326 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= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 13291 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= 830000000 NMat= 129 IRICut= 322 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.54D-14 1.00D-09 XBig12= 2.29D+02 6.78D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.54D-14 1.00D-09 XBig12= 2.81D+01 1.08D+00. 129 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 2.06D-01 3.35D-02. 129 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 1.12D-03 3.14D-03. 129 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 4.05D-06 1.86D-04. 105 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 9.89D-09 8.13D-06. 33 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 1.46D-11 3.10D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 1.98D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 786 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 312.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 353.178 42.063 310.397 -31.127 37.105 274.783 356.989 39.893 322.191 -32.990 43.924 290.146 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT106774.100S Fri Nov 1 05:08:06 2024 -101.57331 -101.57162 -19.18660 -19.13269 -14.41731 -10.32774 -10.26629 -10.26327 -10.23491 -10.22655 -10.22145 -10.21655 -10.21375 -10.20899 -10.20377 -10.20238 -10.18413 -10.17002 -10.16961 -10.16483 -10.16442 -9.48793 -9.48622 -7.25262 -7.25095 -7.24288 -7.24218 -7.24107 -7.24052 -1.12770 -1.04223 -0.99928 -0.93234 -0.87503 -0.86336 -0.82643 -0.80156 -0.79500 -0.77561 -0.76087 -0.72204 -0.70737 -0.66301 -0.65600 -0.63731 -0.62777 -0.62542 -0.59311 -0.57737 -0.55410 -0.52133 -0.51716 -0.51152 -0.50037 -0.49474 -0.48794 -0.48703 -0.47134 -0.46665 -0.45999 -0.45390 -0.44344 -0.43572 -0.42871 -0.42691 -0.41589 -0.40802 -0.39674 -0.39257 -0.38886 -0.38822 -0.38538 -0.38006 -0.37184 -0.36375 -0.35779 -0.35210 -0.35037 -0.34383 -0.32984 -0.32920 -0.32592 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl Cl O O N C 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 0.517633 0.506292 -0.057912 -0.343652 0.198825 -0.150397 -0.150121 -0.295921 -0.671769 -0.177631 -0.315962 -0.637355 -0.402207 -0.128090 -0.379401 0.320567 -0.011468 -0.570129 -0.177227 -1.068044 0.451868 0.220834 0.182268 0.186266 0.222215 0.229445 0.170167 0.172131 0.189159 0.183532 0.214768 0.227837 0.195021 0.184231 0.180761 0.205885 0.206601 0.212824 0.202926 0.191692 0.185502 0.199492 0.378548 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl O O N C C C C C C C C C C C C C C C C 0.517633 0.506292 -0.057912 -0.343652 0.577373 0.070437 0.218412 0.155738 -0.329472 0.195060 0.126643 -0.077343 0.010279 0.287660 -0.379401 0.320567 0.180225 -0.384627 -0.177227 -0.868552 0.451868 1.00000 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Gaussian 16 1-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C16H22Cl2NO2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 0 309.08269999999976 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction piperalin CONF7 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 35 16 16 14 12 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 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 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 3 0 0 2 0 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 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 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 631 A 610 A 610 966 631 87 87 2083.7352749228 43 43 43 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 -0.0576645752 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.229281 0.000000 6.268735 6.628790 0.000000 5.357764 6.778483 2.257238 0.000000 7.017593 6.933273 2.843996 4.451082 0.000000 7.780714 7.102141 4.054789 5.862863 1.528699 0.000000 6.999495 5.918583 4.615766 6.228521 2.493564 1.530653 0.000000 6.232358 6.599499 3.481347 4.356820 1.515590 2.530227 2.911323 0.000000 6.250012 5.559377 5.078926 6.206662 2.950107 2.549892 1.528437 2.515990 0.000000 5.287331 5.352651 4.163427 4.890247 2.521533 2.971156 2.499741 1.520359 1.528078 0.000000 8.107356 8.308095 2.991789 4.537204 1.525788 2.557717 3.883183 2.496082 4.380991 3.863173 0.000000 8.730223 7.762909 4.265663 6.386908 2.509527 1.523589 2.522248 3.869394 3.895500 4.363930 2.998690 0.000000 8.395943 8.583145 2.392045 4.136259 2.553191 3.527871 4.769551 3.678907 5.486671 4.902072 1.527440 3.405622 0.000000 7.510374 8.069646 1.461745 2.755583 3.167206 4.440548 5.384786 3.910386 5.891508 4.988131 2.553249 4.514879 1.518252 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7.494011 4.395617 5.219290 2.098177 2.779542 3.327108 1.091546 2.814733 2.172467 2.679490 4.172490 4.102703 4.563506 4.724879 4.968006 5.431496 5.231824 6.059094 5.894674 6.270812 2.530158 4.147206 3.989683 1.776993 0.000000 7.076666 6.530647 5.820733 6.919116 3.355553 2.822138 2.158674 2.803335 1.095964 2.160840 4.584200 4.226846 5.877559 6.441749 6.118156 5.724523 6.068317 5.443259 6.119459 5.517873 5.849658 2.618688 2.485677 3.065792 3.819402 2.660994 0.000000 5.908633 4.877114 5.753804 6.754363 3.938316 3.490285 2.162326 3.464087 1.092881 2.165106 5.414980 4.680567 6.429546 6.722675 5.844977 5.046280 5.245574 4.550454 4.959787 4.236394 4.446477 3.792211 2.517782 2.480244 4.306101 3.820698 1.763833 0.000000 4.444336 4.453742 3.684215 4.315734 2.822483 3.397142 2.790335 2.150153 2.160352 1.093577 4.191703 4.566070 4.930615 4.763383 3.487710 2.779483 3.012640 2.794702 3.217837 3.030532 3.223577 4.009670 3.793079 2.615709 2.456056 3.066951 3.063087 2.467434 0.000000 5.049368 5.538837 4.934893 5.245273 3.441462 3.949907 3.462941 2.121395 2.179473 1.093096 4.615548 5.398407 5.721101 5.700868 4.708294 4.269805 4.185046 4.531834 4.343186 4.694187 4.594138 4.105486 4.315423 3.792637 2.499387 2.458937 2.481410 2.546185 1.759738 0.000000 7.994799 8.594094 3.309993 4.315940 2.115297 3.335743 4.522401 2.401740 4.685466 3.910249 1.089025 4.027052 2.155028 2.736658 4.007620 4.909720 5.728724 5.337188 6.756329 6.436427 7.068059 3.345208 5.376209 4.875629 2.227178 2.401265 4.790419 5.722554 4.320395 4.437974 0.000000 9.030612 9.040368 3.999915 5.622454 2.121511 2.523602 4.016787 3.108680 4.629266 4.416046 1.088000 2.782241 2.174155 3.488934 5.035311 5.747100 6.760558 5.760837 7.633033 6.773043 7.637896 2.372243 4.597650 4.497873 3.479605 2.977053 4.633987 5.696941 4.903187 5.160277 1.759562 0.000000 8.296723 7.222592 3.739545 5.939626 2.753397 2.166958 2.797037 4.151256 4.208056 4.521946 3.325726 1.093656 3.330140 4.185162 4.845254 4.890704 6.129131 4.093581 6.627037 4.814405 6.057511 3.074185 3.115768 2.540875 4.738387 4.694642 4.774500 4.867194 4.457836 5.607065 4.370237 3.406285 0.000000 9.472809 8.722997 4.427234 6.549449 2.820459 2.192029 3.488617 4.244478 4.730094 5.038030 2.714336 1.090215 2.974664 4.317386 5.645015 6.027101 7.228914 5.521946 7.882883 6.362556 7.498293 2.499199 3.700941 3.751255 4.859752 4.408850 4.932311 5.610486 5.305844 6.023260 3.760565 2.248477 1.777363 0.000000 9.346616 8.064471 5.296635 7.413110 3.444046 2.133750 2.703773 4.654241 4.145135 4.938020 4.009264 1.091842 4.470899 5.600463 6.354731 6.326955 7.430142 5.516792 7.783659 5.994847 7.134782 2.522881 2.440075 2.985818 5.499963 4.856704 4.373155 4.793792 5.189399 5.942647 5.001891 3.637453 1.769860 1.762243 0.000000 9.363660 9.667709 3.331025 4.797788 3.461460 4.336338 5.695428 4.495010 6.403250 5.831173 2.121979 4.104309 1.093578 2.120363 4.463078 5.615077 6.765307 5.839829 7.898398 7.125591 8.055916 4.605889 6.404029 5.768196 4.322092 4.731692 6.678893 7.390569 5.944572 6.585376 2.496698 2.415612 4.148322 3.422830 5.099752 0.000000 8.642277 8.442496 2.615241 4.688175 2.795544 3.377030 4.556805 4.168273 5.538281 5.185859 2.175038 2.822631 1.091941 2.150537 3.947593 4.759673 6.064697 4.608166 7.024467 5.817097 6.918737 3.992191 5.211891 4.418039 4.237087 4.666411 6.007358 6.413223 5.127164 6.126725 3.068154 2.561925 2.549014 2.406115 3.834410 1.758388 0.000000 8.069766 8.604870 2.073357 3.097148 4.166584 5.323513 6.256472 4.986566 6.869626 6.000472 3.501399 5.161431 2.174240 1.090485 2.909008 4.220265 5.369637 4.660311 6.609023 6.045330 6.896264 5.968774 7.132945 5.925611 4.480343 5.650365 7.464498 7.658998 5.680545 6.728862 3.733524 4.320713 4.697275 4.888914 6.214075 2.454897 2.508551 0.000000 7.402218 8.370458 2.086928 2.438018 3.483430 4.915957 5.848713 3.840531 6.104799 5.014089 2.773683 5.245503 2.174212 1.090113 2.538719 3.947420 4.830643 4.716868 6.131993 6.045009 6.650504 5.369788 6.828446 5.732671 3.111603 4.387875 6.568172 6.957303 4.874652 5.545803 2.508238 3.741720 5.054331 5.032963 6.336300 2.519005 3.069795 1.781211 0.000000 2.830055 4.896161 3.937649 2.564407 5.309086 6.477597 6.245354 4.697584 5.779767 4.439408 6.013130 7.315733 6.069597 4.967481 2.660273 2.151471 1.081947 3.400681 2.144590 3.872265 3.395453 7.163458 7.281505 5.762645 3.999211 5.617747 6.586505 5.944502 3.629423 4.457931 5.795628 7.052480 6.876156 7.805962 8.172251 6.925277 6.485736 5.478763 4.729437 0.000000 5.621759 4.845042 2.449088 3.953145 3.566389 4.028690 3.848201 4.241899 4.530771 4.111928 4.478196 4.071976 4.175489 3.797275 2.757339 2.158804 3.402173 1.081305 3.869866 2.137693 3.385319 5.093310 4.635104 2.923883 4.308173 5.272912 5.531855 4.819529 3.305621 5.024562 5.093263 5.248701 3.215643 4.723042 4.775063 5.224933 3.807578 4.175438 4.526733 4.298097 0.000000 4.901669 2.826891 4.769382 5.754770 5.153978 5.163632 4.213912 5.429134 4.589947 4.575279 6.435500 5.407388 6.472726 6.179636 4.669858 3.396802 3.872495 2.147966 3.397831 1.082180 2.145133 6.157819 4.707991 3.174869 5.704994 6.405128 5.673379 4.292518 3.664609 5.290052 7.003520 7.087885 4.676958 6.341599 5.722233 7.552193 6.082808 6.620856 6.778448 4.954410 2.467104 0.000000 6.469955 6.304143 2.040070 3.842012 1.024745 2.067064 2.668367 2.054795 3.250494 2.702122 2.072988 2.677677 2.486203 2.743307 2.848399 3.071234 4.166120 2.927499 4.925641 3.943115 4.831809 2.924210 3.654549 2.506634 2.342483 2.925826 3.919414 4.067236 2.583516 3.688075 2.695599 2.853284 2.493278 3.110320 3.650697 3.547217 2.552234 3.652549 3.244831 4.711298 2.571674 4.370436 0.000000 C16H22Cl2NO2(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.08269999999976 AuxInfo=1/0/N:12,9,10,13,7,18,20,8,11,14,17,6,16,21,19,15,2,1,5,4,3/CRV:6.3,7.3,11.3,13.3,14.3,15.3,16.3,19.4,20.1/rA:43nClClOO1N4CCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s5;s6;s11;s3s13;s3s4;s15;s16;s16;s1s17;s18;s2s19s20;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;s20;s5;/rC:-4.3068,.8133,1.223;-4.1574,-1.5662,-.9551;1.5508,1.7993,-.7803;.3429,3.3303,.3564;2.542,-.5368,.5037;2.8665,-1.9511,.0228;1.571,-2.7612,-.0682;1.7513,-.5328,1.7967;.7962,-2.7951,1.2489;.4852,-1.3692,1.7016;3.7663,.3651,.6289;3.5894,-1.909,-1.3177;3.8901,1.3839,-.5024;2.8197,2.4605,-.4814;.4136,2.2872,-.2671;-.7337,1.3712,-.5124;-1.8654,1.5152,.2901;-.6728,.3427,-1.4585;-2.9216,.6217,.167;-1.7347,-.5391,-1.5937;-2.8563,-.411,-.7763;3.515,-2.365,.7992;1.8434,-3.7703,-.3865;.944,-2.3307,-.8585;1.5253,.5123,2.0098;2.4267,-.9152,2.5643;1.3937,-3.3048,2.0134;-.1289,-3.3636,1.1248;-.2123,-.9007,1.0016;.0109,-1.3574,2.6864;3.6796,.883,1.583;4.6407,-.2804,.6781;2.9765,-1.4075,-2.072;4.5588,-1.4132,-1.2625;3.7597,-2.9363,-1.6459;4.8567,1.8805,-.3799;3.9025,.8917,-1.4771;2.9895,3.217,-1.2482;2.7456,2.9407,.4945;-1.9109,2.3066,1.0265;.2034,.2204,-2.0802;-1.6933,-1.3388,-2.3216;1.9333,-.1213,-.2082; 0.3875706 0.1706021 0.1412569 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= 610 RedAO= T EigKep= 1.08D-06 NBF= 610 NBsUse= 609 1.00D-06 EigRej= 5.48D-07 NBFU= 609 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= 627 627 627 627 627 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1748.77330535174 -1748.77330535 1 1.742855003912e+03 -8.256686176425e+03 2.681369132438e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414769118 LenY= 1414370326 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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0.06367 0.06519 0.07458 0.07681 0.07923 0.08220 0.08549 0.08682 0.09113 0.09479 0.09657 0.10186 0.10470 0.10635 0.10977 0.11241 0.11752 0.12111 0.12492 0.12732 0.12810 0.13236 0.13413 0.13784 0.14345 0.14680 0.14755 0.15207 0.15429 0.15564 0.15744 0.16206 0.16376 0.16663 0.17118 0.17283 0.17464 0.17714 0.18078 0.18334 0.18462 0.18900 0.19018 0.19336 0.19648 0.19944 0.20185 0.20472 0.20604 0.20992 0.21140 0.21540 0.21719 0.22049 0.22378 0.22719 0.22937 0.23093 0.23300 0.23731 0.23872 0.24233 0.24519 0.24786 0.24941 0.25107 0.25169 0.25745 0.25775 0.26162 0.26450 0.26696 0.26957 0.27336 0.27853 0.28002 0.28315 0.28568 0.28635 0.28905 0.29356 0.30056 0.30348 0.30519 0.31127 0.31274 0.31718 0.31906 0.32345 0.32580 0.32817 0.33398 0.33818 0.34043 0.34305 0.35092 0.36104 0.36840 0.37160 0.38148 0.38582 0.38799 0.39178 0.40205 0.40790 0.42423 0.42988 0.43285 0.43830 0.44289 0.45048 0.45252 0.45448 0.46438 0.46715 0.48140 0.49444 0.49513 0.49741 0.50371 0.50756 0.51463 0.52345 0.52620 0.53591 0.53676 0.54876 0.55854 0.56603 0.57435 0.57604 0.58772 0.59007 0.60092 0.60192 0.60808 0.61258 0.61569 0.62043 0.62581 0.63369 0.63846 0.64049 0.64169 0.64796 0.65512 0.65553 0.66050 0.66461 0.67061 0.67719 0.67899 0.68938 0.68995 0.69662 0.69952 0.70453 0.70970 0.71270 0.71845 0.72193 0.72313 0.72890 0.73207 0.74058 0.74648 0.74984 0.75381 0.76309 0.76940 0.77496 0.78235 0.78404 0.79203 0.79582 0.80410 0.81171 0.81726 0.82942 0.83432 0.84600 0.84766 0.85522 0.85619 0.86325 0.86958 0.87986 0.88142 0.88866 0.90211 0.90567 0.90976 0.91466 0.92415 0.92833 0.93625 0.94156 0.95150 0.95620 0.95816 0.96325 0.97210 0.98265 0.98446 0.99747 1.00716 1.02233 1.03577 1.04609 1.06131 1.07688 1.07960 1.09241 1.10472 1.10920 1.12044 1.13340 1.14734 1.15292 1.16568 1.17350 1.18933 1.19557 1.19922 1.21028 1.21954 1.23781 1.24793 1.25251 1.25411 1.26389 1.27925 1.28307 1.29135 1.30881 1.31496 1.32029 1.34287 1.34870 1.37120 1.39651 1.39984 1.42412 1.44605 1.45023 1.45636 1.46665 1.48860 1.49501 1.49973 1.51016 1.52957 1.53440 1.54644 1.55206 1.55416 1.55593 1.56779 1.58027 1.58589 1.58911 1.59487 1.60135 1.60791 1.61513 1.62326 1.63032 1.63193 1.63738 1.64089 1.64652 1.65305 1.66139 1.66606 1.66806 1.67562 1.68746 1.69519 1.69741 1.70282 1.71537 1.72072 1.72411 1.73480 1.74458 1.74809 1.76035 1.76682 1.77163 1.78179 1.78365 1.79666 1.81179 1.81626 1.82388 1.84110 1.84846 1.85574 1.85972 1.87824 1.88321 1.89033 1.90061 1.90628 1.91516 1.92252 1.93488 1.93668 1.95033 1.96398 1.96997 1.97434 1.98039 1.99354 2.00477 2.03099 2.03773 2.03920 2.05021 2.06858 2.07931 2.09526 2.11025 2.13067 2.13892 2.15642 2.17362 2.17933 2.17986 2.19341 2.20867 2.21590 2.22293 2.25783 2.25916 2.26431 2.26743 2.27969 2.29179 2.29992 2.30722 2.31132 2.31342 2.31635 2.32658 2.34330 2.35628 2.39310 2.40115 2.41172 2.42473 2.42942 2.43786 2.45854 2.49338 2.49998 2.50511 2.50671 2.51629 2.52143 2.52825 2.54531 2.55762 2.56191 2.56763 2.57203 2.58305 2.59386 2.60484 2.62213 2.62390 2.63481 2.64972 2.65598 2.67765 2.69060 2.70067 2.71036 2.72006 2.72697 2.72912 2.74159 2.75169 2.75461 2.76159 2.77952 2.78618 2.79586 2.80231 2.80886 2.81339 2.82972 2.83335 2.83851 2.84272 2.84839 2.85568 2.86645 2.86837 2.88445 2.89048 2.91848 2.92458 2.92994 2.94470 2.94892 2.96689 2.96994 2.98169 2.99189 3.03218 3.04162 3.05538 3.08597 3.10415 3.11756 3.12308 3.14552 3.15827 3.16719 3.17806 3.20262 3.22623 3.23938 3.24472 3.28763 3.30023 3.31717 3.35992 3.37653 3.38442 3.41534 3.43975 3.45602 3.54353 3.55747 3.58227 3.60426 3.63171 3.67761 3.70918 3.77430 3.79054 3.80359 3.81444 3.81653 3.82893 3.83644 3.86010 3.86925 3.88636 3.89831 4.04480 4.07183 4.08771 4.09459 4.13324 4.15858 4.16051 4.18462 4.28945 4.30256 4.35044 4.35964 4.72581 4.73635 4.75816 4.82242 5.08535 5.12497 5.20901 5.41446 5.65582 5.90023 9.76597 9.79798 23.52533 23.81423 23.85173 23.85704 23.88087 23.89853 23.90695 23.92330 23.93555 23.94992 23.96808 23.99677 24.00327 24.00849 24.07093 24.14911 25.83475 25.90815 26.10053 26.19543 26.59477 26.80521 35.51641 49.90804 50.02852 215.75906 215.79413 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl Cl O O N C 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 0.517633 0.506292 -0.057912 -0.343652 0.198825 -0.150397 -0.150121 -0.295921 -0.671769 -0.177631 -0.315962 -0.637355 -0.402207 -0.128090 -0.379401 0.320567 -0.011468 -0.570129 -0.177227 -1.068044 0.451868 0.220834 0.182268 0.186266 0.222215 0.229445 0.170167 0.172131 0.189159 0.183532 0.214768 0.227837 0.195021 0.184231 0.180761 0.205885 0.206601 0.212824 0.202926 0.191692 0.185502 0.199492 0.378548 1.00000 16.2568 -4.6847 -0.0262 16.9183 -100.1710 -138.0946 -127.6670 -0.8026 3.8176 -2.5625 21.8066 -16.1171 -5.6895 -0.8026 3.8176 -2.5625 238.0598 -64.3943 9.3731 46.5620 14.8051 10.9474 21.5406 -4.9247 -12.2540 -8.6955 -6087.8221 -2738.6021 -1025.6492 93.5881 -1.5464 17.8246 -37.7640 8.0875 6.7935 -1368.7708 -1231.9647 -591.0448 -2.8777 -22.5685 8.9268 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ12 APULGAR 2024-11-01T00:00:00.000 0 Wavefunction piperalin CONF7 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1748.7733054 RMSD=9.925e-09 Dipole=-5.7451167,-3.2368144,0.9063637 Quadrupole=14.6428576,-9.7967877,-4.8460699,7.230122,-0.3371823,2.208881 PG=C01 [X(C16H22Cl2N1O2)] 0 3.6733975354 1.7089747352 -1.8270286549 0 4.3209859148 -0.4499664001 0.4855148074 0 -2.0031089424 1.5074221801 0.82508271 0 -1.3173076421 3.1707915809 -0.53800221 0 -2.5492826779 -1.0922688931 -0.1906023831 0 -2.479130097 -2.4975659796 0.4070098851 0 -1.0274781198 -2.9823810986 0.3833751147 0 -1.9245947672 -1.0183755791 -1.5694853491 0 -0.4118518281 -2.9508950435 -1.0152428847 0 -0.4947633846 -1.5349674453 -1.5838345521 0 -3.9573473937 -0.5050793159 -0.2149128821 0 -3.0440496684 -2.5073693595 1.8219637552 0 -4.1952538871 0.5508883393 0.8627720424 0 -3.4163234981 1.8362653729 0.6479202506 0 -1.0739556534 2.1952558233 0.1481891118 0 0.275866828 1.587110707 0.3018037563 0 1.2496188002 1.9156100407 -0.6413121425 0 0.5598839446 0.6552193144 1.3055539379 0 2.4930216704 1.2982641966 -0.5986749394 0 1.8073855159 0.0515689827 1.3587609653 0 2.7734320009 0.3610433623 0.4029946302 0 -3.0914239206 -3.1115965362 -0.2583327684 0 -1.0195115157 -3.9964270509 0.7902497668 0 -0.4383042283 -2.3558720403 1.0642012637 0 -1.9745665497 0.0290007096 -1.8683745754 0 -2.5693535246 -1.6071824805 -2.2245165373 0 -0.9510739505 -3.6453379392 -1.6695558855 0 0.6287094437 -3.282446101 -0.9740706354 0 0.1439069268 -0.8632858701 -1.003442585 0 -0.1446254961 -1.4991479288 -2.6187154818 0 -4.0972338545 -0.0634693394 -1.2005025773 0 -4.6557771881 -1.3337297953 -0.1185947475 0 -2.4890533459 -1.8181952659 2.4646937494 0 -4.1029641544 -2.250610845 1.8586190608 0 -2.9321410186 -3.5151229875 2.2269683671 0 -5.2588626196 0.8033341137 0.8324196701 0 -3.9873614349 0.1527256267 1.8580520953 0 -3.6760712109 2.5965684184 1.3852311955 0 -3.56186194 2.2366616207 -0.3554973797 0 1.0288430412 2.6316505987 -1.4217945622 0 -0.1914163733 0.390446621 2.0367614812 0 2.033055298 -0.6723168732 2.130885303 0 -1.9826362253 -0.491033192 0.4156404807 Gaussian 16 1-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C16H22Cl2NO2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.08269999999976 AuxInfo=1/0/N:12,9,10,13,7,18,20,8,11,14,17,6,16,21,19,15,2,1,5,4,3/CRV:6.3,7.3,11.3,13.3,14.3,15.3,16.3,19.4,20.1/rA:43nClClOO1N4CCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s5;s6;s11;s3s13;s3s4;s15;s16;s16;s1s17;s18;s2s19s20;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;s20;s5;/rC:3.6734,1.709,-1.827;4.321,-.45,.4855;-2.0031,1.5074,.8251;-1.3173,3.1708,-.538;-2.5493,-1.0923,-.1906;-2.4791,-2.4976,.407;-1.0275,-2.9824,.3834;-1.9246,-1.0184,-1.5695;-.4119,-2.9509,-1.0152;-.4948,-1.535,-1.5838;-3.9573,-.5051,-.2149;-3.044,-2.5074,1.822;-4.1953,.5509,.8628;-3.4163,1.8363,.6479;-1.074,2.1953,.1482;.2759,1.5871,.3018;1.2496,1.9156,-.6413;.5599,.6552,1.3056;2.493,1.2983,-.5987;1.8074,.0516,1.3588;2.7734,.361,.403;-3.0914,-3.1116,-.2583;-1.0195,-3.9964,.7903;-.4383,-2.3559,1.0642;-1.9746,.029,-1.8684;-2.5694,-1.6072,-2.2245;-.9511,-3.6453,-1.6696;.6287,-3.2824,-.9741;.1439,-.8633,-1.0034;-.1446,-1.4991,-2.6187;-4.0972,-.0635,-1.2005;-4.6558,-1.3337,-.1186;-2.4891,-1.8182,2.4647;-4.103,-2.2506,1.8586;-2.9321,-3.5151,2.227;-5.2589,.8033,.8324;-3.9874,.1527,1.8581;-3.6761,2.5966,1.3852;-3.5619,2.2367,-.3555;1.0288,2.6317,-1.4218;-.1914,.3904,2.0368;2.0331,-.6723,2.1309;-1.9826,-.491,.4156; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 piperalin CONF7 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 35 16 16 14 12 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 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 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 3 0 0 2 0 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 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 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 631 A 610 A 610 966 631 87 87 2083.7352749228 43 43 43 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 -0.0576645752 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.229281 0.000000 6.268735 6.628790 0.000000 5.357764 6.778483 2.257238 0.000000 7.017593 6.933273 2.843996 4.451082 0.000000 7.780714 7.102141 4.054789 5.862863 1.528699 0.000000 6.999495 5.918583 4.615766 6.228521 2.493564 1.530653 0.000000 6.232358 6.599499 3.481347 4.356820 1.515590 2.530227 2.911323 0.000000 6.250012 5.559377 5.078926 6.206662 2.950107 2.549892 1.528437 2.515990 0.000000 5.287331 5.352651 4.163427 4.890247 2.521533 2.971156 2.499741 1.520359 1.528078 0.000000 8.107356 8.308095 2.991789 4.537204 1.525788 2.557717 3.883183 2.496082 4.380991 3.863173 0.000000 8.730223 7.762909 4.265663 6.386908 2.509527 1.523589 2.522248 3.869394 3.895500 4.363930 2.998690 0.000000 8.395943 8.583145 2.392045 4.136259 2.553191 3.527871 4.769551 3.678907 5.486671 4.902072 1.527440 3.405622 0.000000 7.510374 8.069646 1.461745 2.755583 3.167206 4.440548 5.384786 3.910386 5.891508 4.988131 2.553249 4.514879 1.518252 0.000000 5.164815 6.018005 1.339636 1.217271 3.619280 4.905515 5.183184 3.741847 5.317408 4.153304 3.967065 5.366328 3.599594 2.421837 0.000000 4.011233 4.532816 2.339637 2.398234 3.924667 4.928048 4.752433 3.890027 4.775046 3.727851 4.750196 5.486119 4.623782 3.716738 1.488442 0.000000 2.706164 4.037200 3.591263 2.859242 4.866429 5.871854 5.497770 4.421019 5.155888 3.979661 5.757955 6.638227 5.811314 4.841429 2.469922 1.394838 0.000000 4.540643 4.004970 2.743362 3.640144 3.867702 4.470240 4.074588 4.152036 4.397093 3.775946 4.905455 4.822550 4.776848 4.199712 2.525992 1.398786 2.419629 0.000000 1.752376 2.751950 4.720807 4.246016 5.595177 6.335773 5.628700 5.081794 5.164027 4.233745 6.708695 7.141533 6.886757 6.063316 3.753096 2.410409 1.388879 2.788658 0.000000 4.047005 2.707819 4.113902 4.805306 4.763344 5.077217 4.265288 4.862827 4.424443 4.059046 6.001537 5.504466 6.043757 5.565750 3.789855 2.412591 2.790349 1.386898 2.419897 0.000000 2.756785 1.749134 4.930283 5.051169 5.549393 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7.494011 4.395617 5.219290 2.098177 2.779542 3.327108 1.091546 2.814733 2.172467 2.679490 4.172490 4.102703 4.563506 4.724879 4.968006 5.431496 5.231824 6.059094 5.894674 6.270812 2.530158 4.147206 3.989683 1.776993 0.000000 7.076666 6.530647 5.820733 6.919116 3.355553 2.822138 2.158674 2.803335 1.095964 2.160840 4.584200 4.226846 5.877559 6.441749 6.118156 5.724523 6.068317 5.443259 6.119459 5.517873 5.849658 2.618688 2.485677 3.065792 3.819402 2.660994 0.000000 5.908633 4.877114 5.753804 6.754363 3.938316 3.490285 2.162326 3.464087 1.092881 2.165106 5.414980 4.680567 6.429546 6.722675 5.844977 5.046280 5.245574 4.550454 4.959787 4.236394 4.446477 3.792211 2.517782 2.480244 4.306101 3.820698 1.763833 0.000000 4.444336 4.453742 3.684215 4.315734 2.822483 3.397142 2.790335 2.150153 2.160352 1.093577 4.191703 4.566070 4.930615 4.763383 3.487710 2.779483 3.012640 2.794702 3.217837 3.030532 3.223577 4.009670 3.793079 2.615709 2.456056 3.066951 3.063087 2.467434 0.000000 5.049368 5.538837 4.934893 5.245273 3.441462 3.949907 3.462941 2.121395 2.179473 1.093096 4.615548 5.398407 5.721101 5.700868 4.708294 4.269805 4.185046 4.531834 4.343186 4.694187 4.594138 4.105486 4.315423 3.792637 2.499387 2.458937 2.481410 2.546185 1.759738 0.000000 7.994799 8.594094 3.309993 4.315940 2.115297 3.335743 4.522401 2.401740 4.685466 3.910249 1.089025 4.027052 2.155028 2.736658 4.007620 4.909720 5.728724 5.337188 6.756329 6.436427 7.068059 3.345208 5.376209 4.875629 2.227178 2.401265 4.790419 5.722554 4.320395 4.437974 0.000000 9.030612 9.040368 3.999915 5.622454 2.121511 2.523602 4.016787 3.108680 4.629266 4.416046 1.088000 2.782241 2.174155 3.488934 5.035311 5.747100 6.760558 5.760837 7.633033 6.773043 7.637896 2.372243 4.597650 4.497873 3.479605 2.977053 4.633987 5.696941 4.903187 5.160277 1.759562 0.000000 8.296723 7.222592 3.739545 5.939626 2.753397 2.166958 2.797037 4.151256 4.208056 4.521946 3.325726 1.093656 3.330140 4.185162 4.845254 4.890704 6.129131 4.093581 6.627037 4.814405 6.057511 3.074185 3.115768 2.540875 4.738387 4.694642 4.774500 4.867194 4.457836 5.607065 4.370237 3.406285 0.000000 9.472809 8.722997 4.427234 6.549449 2.820459 2.192029 3.488617 4.244478 4.730094 5.038030 2.714336 1.090215 2.974664 4.317386 5.645015 6.027101 7.228914 5.521946 7.882883 6.362556 7.498293 2.499199 3.700941 3.751255 4.859752 4.408850 4.932311 5.610486 5.305844 6.023260 3.760565 2.248477 1.777363 0.000000 9.346616 8.064471 5.296635 7.413110 3.444046 2.133750 2.703773 4.654241 4.145135 4.938020 4.009264 1.091842 4.470899 5.600463 6.354731 6.326955 7.430142 5.516792 7.783659 5.994847 7.134782 2.522881 2.440075 2.985818 5.499963 4.856704 4.373155 4.793792 5.189399 5.942647 5.001891 3.637453 1.769860 1.762243 0.000000 9.363660 9.667709 3.331025 4.797788 3.461460 4.336338 5.695428 4.495010 6.403250 5.831173 2.121979 4.104309 1.093578 2.120363 4.463078 5.615077 6.765307 5.839829 7.898398 7.125591 8.055916 4.605889 6.404029 5.768196 4.322092 4.731692 6.678893 7.390569 5.944572 6.585376 2.496698 2.415612 4.148322 3.422830 5.099752 0.000000 8.642277 8.442496 2.615241 4.688175 2.795544 3.377030 4.556805 4.168273 5.538281 5.185859 2.175038 2.822631 1.091941 2.150537 3.947593 4.759673 6.064697 4.608166 7.024467 5.817097 6.918737 3.992191 5.211891 4.418039 4.237087 4.666411 6.007358 6.413223 5.127164 6.126725 3.068154 2.561925 2.549014 2.406115 3.834410 1.758388 0.000000 8.069766 8.604870 2.073357 3.097148 4.166584 5.323513 6.256472 4.986566 6.869626 6.000472 3.501399 5.161431 2.174240 1.090485 2.909008 4.220265 5.369637 4.660311 6.609023 6.045330 6.896264 5.968774 7.132945 5.925611 4.480343 5.650365 7.464498 7.658998 5.680545 6.728862 3.733524 4.320713 4.697275 4.888914 6.214075 2.454897 2.508551 0.000000 7.402218 8.370458 2.086928 2.438018 3.483430 4.915957 5.848713 3.840531 6.104799 5.014089 2.773683 5.245503 2.174212 1.090113 2.538719 3.947420 4.830643 4.716868 6.131993 6.045009 6.650504 5.369788 6.828446 5.732671 3.111603 4.387875 6.568172 6.957303 4.874652 5.545803 2.508238 3.741720 5.054331 5.032963 6.336300 2.519005 3.069795 1.781211 0.000000 2.830055 4.896161 3.937649 2.564407 5.309086 6.477597 6.245354 4.697584 5.779767 4.439408 6.013130 7.315733 6.069597 4.967481 2.660273 2.151471 1.081947 3.400681 2.144590 3.872265 3.395453 7.163458 7.281505 5.762645 3.999211 5.617747 6.586505 5.944502 3.629423 4.457931 5.795628 7.052480 6.876156 7.805962 8.172251 6.925277 6.485736 5.478763 4.729437 0.000000 5.621759 4.845042 2.449088 3.953145 3.566389 4.028690 3.848201 4.241899 4.530771 4.111928 4.478196 4.071976 4.175489 3.797275 2.757339 2.158804 3.402173 1.081305 3.869866 2.137693 3.385319 5.093310 4.635104 2.923883 4.308173 5.272912 5.531855 4.819529 3.305621 5.024562 5.093263 5.248701 3.215643 4.723042 4.775063 5.224933 3.807578 4.175438 4.526733 4.298097 0.000000 4.901669 2.826891 4.769382 5.754770 5.153978 5.163632 4.213912 5.429134 4.589947 4.575279 6.435500 5.407388 6.472726 6.179636 4.669858 3.396802 3.872495 2.147966 3.397831 1.082180 2.145133 6.157819 4.707991 3.174869 5.704994 6.405128 5.673379 4.292518 3.664609 5.290052 7.003520 7.087885 4.676958 6.341599 5.722233 7.552193 6.082808 6.620856 6.778448 4.954410 2.467104 0.000000 6.469955 6.304143 2.040070 3.842012 1.024745 2.067064 2.668367 2.054795 3.250494 2.702122 2.072988 2.677677 2.486203 2.743307 2.848399 3.071234 4.166120 2.927499 4.925641 3.943115 4.831809 2.924210 3.654549 2.506634 2.342483 2.925826 3.919414 4.067236 2.583516 3.688075 2.695599 2.853284 2.493278 3.110320 3.650697 3.547217 2.552234 3.652549 3.244831 4.711298 2.571674 4.370436 0.000000 C16H22Cl2NO2(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.08269999999976 AuxInfo=1/0/N:12,9,10,13,7,18,20,8,11,14,17,6,16,21,19,15,2,1,5,4,3/CRV:6.3,7.3,11.3,13.3,14.3,15.3,16.3,19.4,20.1/rA:43nClClOO1N4CCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s5;s6;s11;s3s13;s3s4;s15;s16;s16;s1s17;s18;s2s19s20;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;s20;s5;/rC:-4.3068,.8133,1.223;-4.1574,-1.5662,-.9551;1.5508,1.7993,-.7803;.3429,3.3303,.3564;2.542,-.5368,.5037;2.8665,-1.9511,.0228;1.571,-2.7612,-.0682;1.7513,-.5328,1.7967;.7962,-2.7951,1.2489;.4852,-1.3692,1.7016;3.7663,.3651,.6289;3.5894,-1.909,-1.3177;3.8901,1.3839,-.5024;2.8197,2.4605,-.4814;.4136,2.2872,-.2671;-.7337,1.3712,-.5124;-1.8654,1.5152,.2901;-.6728,.3427,-1.4585;-2.9216,.6217,.167;-1.7347,-.5391,-1.5937;-2.8563,-.411,-.7763;3.515,-2.365,.7992;1.8434,-3.7703,-.3865;.944,-2.3307,-.8585;1.5253,.5123,2.0098;2.4267,-.9152,2.5643;1.3937,-3.3048,2.0134;-.1289,-3.3636,1.1248;-.2123,-.9007,1.0016;.0109,-1.3574,2.6864;3.6796,.883,1.583;4.6407,-.2804,.6781;2.9765,-1.4075,-2.072;4.5588,-1.4132,-1.2625;3.7597,-2.9363,-1.6459;4.8567,1.8805,-.3799;3.9025,.8917,-1.4771;2.9895,3.217,-1.2482;2.7456,2.9407,.4945;-1.9109,2.3066,1.0265;.2034,.2204,-2.0802;-1.6933,-1.3388,-2.3216;1.9333,-.1213,-.2082; 0.3875706 0.1706021 0.1412569 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= 610 RedAO= T EigKep= 1.08D-06 NBF= 610 NBsUse= 609 1.00D-06 EigRej= 5.48D-07 NBFU= 609 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= 627 627 627 627 627 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1748.77330535174 -1748.77330535190 -0.000000000160 -1748.77330535 2 1.742855004053e+03 -8.256686176961e+03 2.681369132833e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414769118 LenY= 1414370326 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 4.6076 269.09 0.0490 0.000 86 88 0.36027 86 89 0.17139 87 88 0.53509 87 89 -0.22604 -1748.60397846 2 Singlet-A 4.9027 252.89 0.2310 0.000 85 88 -0.32084 86 88 0.46843 87 88 -0.36509 87 89 -0.17272 3 Singlet-A 5.1105 242.61 0.0821 0.000 85 88 0.60351 86 88 0.21593 87 88 -0.21534 87 89 -0.13301 4 Singlet-A 5.6289 220.26 0.0050 0.000 87 90 0.69022 5 Singlet-A 5.7403 215.99 0.3197 0.000 86 88 0.29976 86 89 -0.15095 87 89 0.57652 87 90 -0.10403 6 Singlet-A 5.9720 207.61 0.0027 0.000 86 90 0.68618 7 Singlet-A 5.9861 207.12 0.0030 0.000 82 88 0.53469 83 88 0.35854 84 88 0.22933 86 90 0.10405 8 Singlet-A 6.0528 204.84 0.3898 0.000 82 88 -0.16596 84 88 0.16671 86 89 0.59542 87 88 -0.11257 87 89 0.20044 9 Singlet-A 6.1602 201.27 0.0443 0.000 82 88 -0.15854 83 88 -0.12395 84 88 0.64091 86 89 -0.18440 10 Singlet-A 6.2150 199.49 0.0325 0.000 81 88 -0.12525 82 88 -0.34248 83 88 0.58103 86 89 -0.11537 PT44462.700S Fri Nov 1 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0.07681 0.07923 0.08220 0.08549 0.08682 0.09113 0.09479 0.09657 0.10186 0.10470 0.10635 0.10977 0.11241 0.11752 0.12111 0.12492 0.12732 0.12810 0.13236 0.13413 0.13784 0.14345 0.14680 0.14755 0.15207 0.15429 0.15564 0.15744 0.16206 0.16376 0.16663 0.17118 0.17283 0.17464 0.17714 0.18078 0.18334 0.18462 0.18900 0.19018 0.19336 0.19648 0.19944 0.20185 0.20472 0.20604 0.20992 0.21140 0.21540 0.21719 0.22049 0.22378 0.22719 0.22937 0.23093 0.23300 0.23731 0.23872 0.24233 0.24519 0.24786 0.24941 0.25107 0.25169 0.25745 0.25775 0.26162 0.26450 0.26696 0.26957 0.27336 0.27853 0.28002 0.28315 0.28568 0.28635 0.28905 0.29356 0.30056 0.30348 0.30519 0.31127 0.31274 0.31718 0.31906 0.32345 0.32580 0.32817 0.33398 0.33818 0.34043 0.34305 0.35092 0.36104 0.36840 0.37160 0.38148 0.38582 0.38799 0.39178 0.40205 0.40790 0.42423 0.42988 0.43285 0.43830 0.44289 0.45048 0.45252 0.45448 0.46438 0.46715 0.48140 0.49444 0.49513 0.49741 0.50371 0.50756 0.51463 0.52345 0.52620 0.53591 0.53676 0.54876 0.55854 0.56603 0.57435 0.57604 0.58772 0.59007 0.60092 0.60192 0.60808 0.61258 0.61569 0.62043 0.62581 0.63369 0.63846 0.64049 0.64169 0.64796 0.65512 0.65553 0.66050 0.66461 0.67061 0.67719 0.67899 0.68938 0.68995 0.69662 0.69952 0.70453 0.70970 0.71270 0.71845 0.72193 0.72313 0.72890 0.73207 0.74058 0.74648 0.74984 0.75381 0.76309 0.76940 0.77496 0.78235 0.78404 0.79203 0.79582 0.80410 0.81171 0.81726 0.82942 0.83432 0.84600 0.84766 0.85522 0.85619 0.86325 0.86958 0.87986 0.88142 0.88866 0.90211 0.90567 0.90976 0.91466 0.92415 0.92833 0.93625 0.94156 0.95150 0.95620 0.95816 0.96325 0.97210 0.98265 0.98446 0.99747 1.00716 1.02233 1.03577 1.04609 1.06131 1.07688 1.07960 1.09241 1.10472 1.10920 1.12044 1.13340 1.14734 1.15292 1.16568 1.17350 1.18933 1.19557 1.19922 1.21028 1.21954 1.23781 1.24793 1.25251 1.25411 1.26389 1.27925 1.28307 1.29135 1.30881 1.31496 1.32029 1.34287 1.34870 1.37120 1.39651 1.39984 1.42412 1.44605 1.45023 1.45636 1.46665 1.48860 1.49501 1.49973 1.51016 1.52957 1.53440 1.54644 1.55206 1.55416 1.55593 1.56779 1.58027 1.58589 1.58911 1.59487 1.60135 1.60791 1.61513 1.62326 1.63032 1.63193 1.63738 1.64089 1.64652 1.65305 1.66139 1.66606 1.66806 1.67562 1.68746 1.69519 1.69741 1.70282 1.71537 1.72072 1.72411 1.73480 1.74458 1.74809 1.76035 1.76682 1.77163 1.78179 1.78365 1.79666 1.81179 1.81626 1.82388 1.84110 1.84846 1.85574 1.85972 1.87824 1.88321 1.89033 1.90061 1.90628 1.91516 1.92252 1.93488 1.93668 1.95033 1.96398 1.96997 1.97434 1.98039 1.99354 2.00477 2.03099 2.03773 2.03920 2.05021 2.06858 2.07931 2.09526 2.11025 2.13067 2.13892 2.15642 2.17362 2.17933 2.17986 2.19341 2.20867 2.21590 2.22293 2.25783 2.25916 2.26431 2.26743 2.27969 2.29179 2.29992 2.30722 2.31132 2.31342 2.31635 2.32658 2.34330 2.35628 2.39310 2.40115 2.41172 2.42473 2.42942 2.43786 2.45854 2.49338 2.49998 2.50511 2.50671 2.51629 2.52143 2.52825 2.54531 2.55762 2.56191 2.56763 2.57203 2.58305 2.59386 2.60484 2.62213 2.62390 2.63481 2.64972 2.65598 2.67765 2.69060 2.70067 2.71036 2.72006 2.72697 2.72912 2.74159 2.75169 2.75461 2.76159 2.77952 2.78618 2.79586 2.80231 2.80886 2.81339 2.82972 2.83335 2.83851 2.84272 2.84839 2.85568 2.86645 2.86837 2.88445 2.89048 2.91848 2.92458 2.92994 2.94470 2.94892 2.96689 2.96994 2.98169 2.99189 3.03218 3.04162 3.05538 3.08597 3.10415 3.11756 3.12308 3.14552 3.15827 3.16719 3.17806 3.20262 3.22623 3.23938 3.24472 3.28763 3.30023 3.31717 3.35992 3.37653 3.38442 3.41534 3.43975 3.45602 3.54353 3.55747 3.58227 3.60426 3.63171 3.67761 3.70918 3.77430 3.79054 3.80359 3.81444 3.81653 3.82893 3.83644 3.86010 3.86925 3.88636 3.89831 4.04480 4.07183 4.08771 4.09459 4.13324 4.15858 4.16051 4.18462 4.28945 4.30256 4.35044 4.35964 4.72581 4.73635 4.75816 4.82242 5.08535 5.12497 5.20901 5.41446 5.65582 5.90023 9.76597 9.79798 23.52533 23.81423 23.85173 23.85704 23.88087 23.89853 23.90695 23.92330 23.93555 23.94992 23.96808 23.99677 24.00327 24.00849 24.07093 24.14911 25.83475 25.90815 26.10053 26.19543 26.59477 26.80521 35.51641 49.90804 50.02852 215.75906 215.79413 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl Cl O O N C 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 0.517633 0.506292 -0.057912 -0.343652 0.198825 -0.150397 -0.150121 -0.295921 -0.671769 -0.177631 -0.315962 -0.637355 -0.402207 -0.128090 -0.379401 0.320567 -0.011468 -0.570129 -0.177227 -1.068044 0.451868 0.220834 0.182268 0.186266 0.222215 0.229445 0.170167 0.172131 0.189159 0.183532 0.214768 0.227837 0.195021 0.184231 0.180761 0.205885 0.206601 0.212824 0.202926 0.191692 0.185502 0.199492 0.378548 1.00000 16.2568 -4.6847 -0.0262 16.9183 -100.1710 -138.0946 -127.6670 -0.8026 3.8176 -2.5625 21.8066 -16.1171 -5.6895 -0.8026 3.8176 -2.5625 238.0598 -64.3943 9.3731 46.5620 14.8052 10.9474 21.5406 -4.9247 -12.2540 -8.6955 -6087.8221 -2738.6021 -1025.6492 93.5880 -1.5464 17.8246 -37.7641 8.0875 6.7935 -1368.7708 -1231.9647 -591.0448 -2.8777 -22.5685 8.9268 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ12 APULGAR 2024-11-01T00:00:00.000 0 Electronic spectrum piperalin CONF7 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1748.7733054 RMSD=1.496e-09 PG=C01 [X(C16H22Cl2N1O2)] 0 3.6733975354 1.7089747352 -1.8270286549 0 4.3209859148 -0.4499664001 0.4855148074 0 -2.0031089424 1.5074221801 0.82508271 0 -1.3173076421 3.1707915809 -0.53800221 0 -2.5492826779 -1.0922688931 -0.1906023831 0 -2.479130097 -2.4975659796 0.4070098851 0 -1.0274781198 -2.9823810986 0.3833751147 0 -1.9245947672 -1.0183755791 -1.5694853491 0 -0.4118518281 -2.9508950435 -1.0152428847 0 -0.4947633846 -1.5349674453 -1.5838345521 0 -3.9573473937 -0.5050793159 -0.2149128821 0 -3.0440496684 -2.5073693595 1.8219637552 0 -4.1952538871 0.5508883393 0.8627720424 0 -3.4163234981 1.8362653729 0.6479202506 0 -1.0739556534 2.1952558233 0.1481891118 0 0.275866828 1.587110707 0.3018037563 0 1.2496188002 1.9156100407 -0.6413121425 0 0.5598839446 0.6552193144 1.3055539379 0 2.4930216704 1.2982641966 -0.5986749394 0 1.8073855159 0.0515689827 1.3587609653 0 2.7734320009 0.3610433623 0.4029946302 0 -3.0914239206 -3.1115965362 -0.2583327684 0 -1.0195115157 -3.9964270509 0.7902497668 0 -0.4383042283 -2.3558720403 1.0642012637 0 -1.9745665497 0.0290007096 -1.8683745754 0 -2.5693535246 -1.6071824805 -2.2245165373 0 -0.9510739505 -3.6453379392 -1.6695558855 0 0.6287094437 -3.282446101 -0.9740706354 0 0.1439069268 -0.8632858701 -1.003442585 0 -0.1446254961 -1.4991479288 -2.6187154818 0 -4.0972338545 -0.0634693394 -1.2005025773 0 -4.6557771881 -1.3337297953 -0.1185947475 0 -2.4890533459 -1.8181952659 2.4646937494 0 -4.1029641544 -2.250610845 1.8586190608 0 -2.9321410186 -3.5151229875 2.2269683671 0 -5.2588626196 0.8033341137 0.8324196701 0 -3.9873614349 0.1527256267 1.8580520953 0 -3.6760712109 2.5965684184 1.3852311955 0 -3.56186194 2.2366616207 -0.3554973797 0 1.0288430412 2.6316505987 -1.4217945622 0 -0.1914163733 0.390446621 2.0367614812 0 2.033055298 -0.6723168732 2.130885303 0 -1.9826362253 -0.491033192 0.4156404807 Gaussian 16 1-Nov-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C16H22Cl2NO2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.08269999999976 AuxInfo=1/0/N:12,9,10,13,7,18,20,8,11,14,17,6,16,21,19,15,2,1,5,4,3/CRV:6.3,7.3,11.3,13.3,14.3,15.3,16.3,19.4,20.1/rA:43nClClOO1N4CCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s5;s6;s11;s3s13;s3s4;s15;s16;s16;s1s17;s18;s2s19s20;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;s20;s5;/rC:3.6734,1.709,-1.827;4.321,-.45,.4855;-2.0031,1.5074,.8251;-1.3173,3.1708,-.538;-2.5493,-1.0923,-.1906;-2.4791,-2.4976,.407;-1.0275,-2.9824,.3834;-1.9246,-1.0184,-1.5695;-.4119,-2.9509,-1.0152;-.4948,-1.535,-1.5838;-3.9573,-.5051,-.2149;-3.044,-2.5074,1.822;-4.1953,.5509,.8628;-3.4163,1.8363,.6479;-1.074,2.1953,.1482;.2759,1.5871,.3018;1.2496,1.9156,-.6413;.5599,.6552,1.3056;2.493,1.2983,-.5987;1.8074,.0516,1.3588;2.7734,.361,.403;-3.0914,-3.1116,-.2583;-1.0195,-3.9964,.7903;-.4383,-2.3559,1.0642;-1.9746,.029,-1.8684;-2.5694,-1.6072,-2.2245;-.9511,-3.6453,-1.6696;.6287,-3.2824,-.9741;.1439,-.8633,-1.0034;-.1446,-1.4991,-2.6187;-4.0972,-.0635,-1.2005;-4.6558,-1.3337,-.1186;-2.4891,-1.8182,2.4647;-4.103,-2.2506,1.8586;-2.9321,-3.5151,2.227;-5.2589,.8033,.8324;-3.9874,.1527,1.8581;-3.6761,2.5966,1.3852;-3.5619,2.2367,-.3555;1.0288,2.6317,-1.4218;-.1914,.3904,2.0368;2.0331,-.6723,2.1309;-1.9826,-.491,.4156; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point piperalin CONF7 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 35 16 16 14 12 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 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 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 3 0 0 2 0 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 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 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 1159 A 1033 A 1033 1494 1159 87 87 2083.7352749228 43 43 43 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 -0.0576645752 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.229281 0.000000 6.268735 6.628790 0.000000 5.357764 6.778483 2.257238 0.000000 7.017593 6.933273 2.843996 4.451082 0.000000 7.780714 7.102141 4.054789 5.862863 1.528699 0.000000 6.999495 5.918583 4.615766 6.228521 2.493564 1.530653 0.000000 6.232358 6.599499 3.481347 4.356820 1.515590 2.530227 2.911323 0.000000 6.250012 5.559377 5.078926 6.206662 2.950107 2.549892 1.528437 2.515990 0.000000 5.287331 5.352651 4.163427 4.890247 2.521533 2.971156 2.499741 1.520359 1.528078 0.000000 8.107356 8.308095 2.991789 4.537204 1.525788 2.557717 3.883183 2.496082 4.380991 3.863173 0.000000 8.730223 7.762909 4.265663 6.386908 2.509527 1.523589 2.522248 3.869394 3.895500 4.363930 2.998690 0.000000 8.395943 8.583145 2.392045 4.136259 2.553191 3.527871 4.769551 3.678907 5.486671 4.902072 1.527440 3.405622 0.000000 7.510374 8.069646 1.461745 2.755583 3.167206 4.440548 5.384786 3.910386 5.891508 4.988131 2.553249 4.514879 1.518252 0.000000 5.164815 6.018005 1.339636 1.217271 3.619280 4.905515 5.183184 3.741847 5.317408 4.153304 3.967065 5.366328 3.599594 2.421837 0.000000 4.011233 4.532816 2.339637 2.398234 3.924667 4.928048 4.752433 3.890027 4.775046 3.727851 4.750196 5.486119 4.623782 3.716738 1.488442 0.000000 2.706164 4.037200 3.591263 2.859242 4.866429 5.871854 5.497770 4.421019 5.155888 3.979661 5.757955 6.638227 5.811314 4.841429 2.469922 1.394838 0.000000 4.540643 4.004970 2.743362 3.640144 3.867702 4.470240 4.074588 4.152036 4.397093 3.775946 4.905455 4.822550 4.776848 4.199712 2.525992 1.398786 2.419629 0.000000 1.752376 2.751950 4.720807 4.246016 5.595177 6.335773 5.628700 5.081794 5.164027 4.233745 6.708695 7.141533 6.886757 6.063316 3.753096 2.410409 1.388879 2.788658 0.000000 4.047005 2.707819 4.113902 4.805306 4.763344 5.077217 4.265288 4.862827 4.424443 4.059046 6.001537 5.504466 6.043757 5.565750 3.789855 2.412591 2.790349 1.386898 2.419897 0.000000 2.756785 1.749134 4.930283 5.051169 5.549393 5.980056 5.062192 5.278724 4.808988 4.268893 6.814350 6.639605 6.986417 6.367836 4.269854 2.784118 2.414386 2.408516 1.400127 1.393739 0.000000 8.453492 7.910841 4.867602 6.534073 2.091934 1.092986 2.165262 2.731700 2.789058 3.314417 2.746933 2.166788 3.986115 5.040654 5.691935 5.807775 6.653129 5.474184 7.123815 6.051359 6.847855 0.000000 7.837420 6.418034 5.591157 7.295338 3.425844 2.126956 1.092657 3.905933 2.173060 3.459830 4.672338 2.716704 5.546952 6.307556 6.225122 5.752606 6.492342 4.939417 6.503903 4.969992 5.789986 2.485009 0.000000 6.464386 5.159283 4.175025 5.820972 2.761785 2.148708 1.096888 3.306699 2.163063 2.772934 4.176749 2.717916 4.754419 5.159060 4.685712 4.079020 4.899328 3.181399 4.970970 3.305399 4.258412 3.059291 1.761894 0.000000 5.892667 6.738263 3.072663 3.474583 2.098205 3.437368 3.877599 1.090334 3.471266 2.171814 2.636398 4.603864 3.558508 3.417105 3.093589 3.493112 3.931965 4.109673 4.814822 4.971728 5.273790 3.701750 4.917772 4.080162 0.000000 7.080031 7.494011 4.395617 5.219290 2.098177 2.779542 3.327108 1.091546 2.814733 2.172467 2.679490 4.172490 4.102703 4.563506 4.724879 4.968006 5.431496 5.231824 6.059094 5.894674 6.270812 2.530158 4.147206 3.989683 1.776993 0.000000 7.076666 6.530647 5.820733 6.919116 3.355553 2.822138 2.158674 2.803335 1.095964 2.160840 4.584200 4.226846 5.877559 6.441749 6.118156 5.724523 6.068317 5.443259 6.119459 5.517873 5.849658 2.618688 2.485677 3.065792 3.819402 2.660994 0.000000 5.908633 4.877114 5.753804 6.754363 3.938316 3.490285 2.162326 3.464087 1.092881 2.165106 5.414980 4.680567 6.429546 6.722675 5.844977 5.046280 5.245574 4.550454 4.959787 4.236394 4.446477 3.792211 2.517782 2.480244 4.306101 3.820698 1.763833 0.000000 4.444336 4.453742 3.684215 4.315734 2.822483 3.397142 2.790335 2.150153 2.160352 1.093577 4.191703 4.566070 4.930615 4.763383 3.487710 2.779483 3.012640 2.794702 3.217837 3.030532 3.223577 4.009670 3.793079 2.615709 2.456056 3.066951 3.063087 2.467434 0.000000 5.049368 5.538837 4.934893 5.245273 3.441462 3.949907 3.462941 2.121395 2.179473 1.093096 4.615548 5.398407 5.721101 5.700868 4.708294 4.269805 4.185046 4.531834 4.343186 4.694187 4.594138 4.105486 4.315423 3.792637 2.499387 2.458937 2.481410 2.546185 1.759738 0.000000 7.994799 8.594094 3.309993 4.315940 2.115297 3.335743 4.522401 2.401740 4.685466 3.910249 1.089025 4.027052 2.155028 2.736658 4.007620 4.909720 5.728724 5.337188 6.756329 6.436427 7.068059 3.345208 5.376209 4.875629 2.227178 2.401265 4.790419 5.722554 4.320395 4.437974 0.000000 9.030612 9.040368 3.999915 5.622454 2.121511 2.523602 4.016787 3.108680 4.629266 4.416046 1.088000 2.782241 2.174155 3.488934 5.035311 5.747100 6.760558 5.760837 7.633033 6.773043 7.637896 2.372243 4.597650 4.497873 3.479605 2.977053 4.633987 5.696941 4.903187 5.160277 1.759562 0.000000 8.296723 7.222592 3.739545 5.939626 2.753397 2.166958 2.797037 4.151256 4.208056 4.521946 3.325726 1.093656 3.330140 4.185162 4.845254 4.890704 6.129131 4.093581 6.627037 4.814405 6.057511 3.074185 3.115768 2.540875 4.738387 4.694642 4.774500 4.867194 4.457836 5.607065 4.370237 3.406285 0.000000 9.472809 8.722997 4.427234 6.549449 2.820459 2.192029 3.488617 4.244478 4.730094 5.038030 2.714336 1.090215 2.974664 4.317386 5.645015 6.027101 7.228914 5.521946 7.882883 6.362556 7.498293 2.499199 3.700941 3.751255 4.859752 4.408850 4.932311 5.610486 5.305844 6.023260 3.760565 2.248477 1.777363 0.000000 9.346616 8.064471 5.296635 7.413110 3.444046 2.133750 2.703773 4.654241 4.145135 4.938020 4.009264 1.091842 4.470899 5.600463 6.354731 6.326955 7.430142 5.516792 7.783659 5.994847 7.134782 2.522881 2.440075 2.985818 5.499963 4.856704 4.373155 4.793792 5.189399 5.942647 5.001891 3.637453 1.769860 1.762243 0.000000 9.363660 9.667709 3.331025 4.797788 3.461460 4.336338 5.695428 4.495010 6.403250 5.831173 2.121979 4.104309 1.093578 2.120363 4.463078 5.615077 6.765307 5.839829 7.898398 7.125591 8.055916 4.605889 6.404029 5.768196 4.322092 4.731692 6.678893 7.390569 5.944572 6.585376 2.496698 2.415612 4.148322 3.422830 5.099752 0.000000 8.642277 8.442496 2.615241 4.688175 2.795544 3.377030 4.556805 4.168273 5.538281 5.185859 2.175038 2.822631 1.091941 2.150537 3.947593 4.759673 6.064697 4.608166 7.024467 5.817097 6.918737 3.992191 5.211891 4.418039 4.237087 4.666411 6.007358 6.413223 5.127164 6.126725 3.068154 2.561925 2.549014 2.406115 3.834410 1.758388 0.000000 8.069766 8.604870 2.073357 3.097148 4.166584 5.323513 6.256472 4.986566 6.869626 6.000472 3.501399 5.161431 2.174240 1.090485 2.909008 4.220265 5.369637 4.660311 6.609023 6.045330 6.896264 5.968774 7.132945 5.925611 4.480343 5.650365 7.464498 7.658998 5.680545 6.728862 3.733524 4.320713 4.697275 4.888914 6.214075 2.454897 2.508551 0.000000 7.402218 8.370458 2.086928 2.438018 3.483430 4.915957 5.848713 3.840531 6.104799 5.014089 2.773683 5.245503 2.174212 1.090113 2.538719 3.947420 4.830643 4.716868 6.131993 6.045009 6.650504 5.369788 6.828446 5.732671 3.111603 4.387875 6.568172 6.957303 4.874652 5.545803 2.508238 3.741720 5.054331 5.032963 6.336300 2.519005 3.069795 1.781211 0.000000 2.830055 4.896161 3.937649 2.564407 5.309086 6.477597 6.245354 4.697584 5.779767 4.439408 6.013130 7.315733 6.069597 4.967481 2.660273 2.151471 1.081947 3.400681 2.144590 3.872265 3.395453 7.163458 7.281505 5.762645 3.999211 5.617747 6.586505 5.944502 3.629423 4.457931 5.795628 7.052480 6.876156 7.805962 8.172251 6.925277 6.485736 5.478763 4.729437 0.000000 5.621759 4.845042 2.449088 3.953145 3.566389 4.028690 3.848201 4.241899 4.530771 4.111928 4.478196 4.071976 4.175489 3.797275 2.757339 2.158804 3.402173 1.081305 3.869866 2.137693 3.385319 5.093310 4.635104 2.923883 4.308173 5.272912 5.531855 4.819529 3.305621 5.024562 5.093263 5.248701 3.215643 4.723042 4.775063 5.224933 3.807578 4.175438 4.526733 4.298097 0.000000 4.901669 2.826891 4.769382 5.754770 5.153978 5.163632 4.213912 5.429134 4.589947 4.575279 6.435500 5.407388 6.472726 6.179636 4.669858 3.396802 3.872495 2.147966 3.397831 1.082180 2.145133 6.157819 4.707991 3.174869 5.704994 6.405128 5.673379 4.292518 3.664609 5.290052 7.003520 7.087885 4.676958 6.341599 5.722233 7.552193 6.082808 6.620856 6.778448 4.954410 2.467104 0.000000 6.469955 6.304143 2.040070 3.842012 1.024745 2.067064 2.668367 2.054795 3.250494 2.702122 2.072988 2.677677 2.486203 2.743307 2.848399 3.071234 4.166120 2.927499 4.925641 3.943115 4.831809 2.924210 3.654549 2.506634 2.342483 2.925826 3.919414 4.067236 2.583516 3.688075 2.695599 2.853284 2.493278 3.110320 3.650697 3.547217 2.552234 3.652549 3.244831 4.711298 2.571674 4.370436 0.000000 C16H22Cl2NO2(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.08269999999976 AuxInfo=1/0/N:12,9,10,13,7,18,20,8,11,14,17,6,16,21,19,15,2,1,5,4,3/CRV:6.3,7.3,11.3,13.3,14.3,15.3,16.3,19.4,20.1/rA:43nClClOO1N4CCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s5;s6;s11;s3s13;s3s4;s15;s16;s16;s1s17;s18;s2s19s20;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;s20;s5;/rC:-4.3068,.8133,1.223;-4.1574,-1.5662,-.9551;1.5508,1.7993,-.7803;.3429,3.3303,.3564;2.542,-.5368,.5037;2.8665,-1.9511,.0228;1.571,-2.7612,-.0682;1.7513,-.5328,1.7967;.7962,-2.7951,1.2489;.4852,-1.3692,1.7016;3.7663,.3651,.6289;3.5894,-1.909,-1.3177;3.8901,1.3839,-.5024;2.8197,2.4605,-.4814;.4136,2.2872,-.2671;-.7337,1.3712,-.5124;-1.8654,1.5152,.2901;-.6728,.3427,-1.4585;-2.9216,.6217,.167;-1.7347,-.5391,-1.5937;-2.8563,-.411,-.7763;3.515,-2.365,.7992;1.8434,-3.7703,-.3865;.944,-2.3307,-.8585;1.5253,.5123,2.0098;2.4267,-.9152,2.5643;1.3937,-3.3048,2.0134;-.1289,-3.3636,1.1248;-.2123,-.9007,1.0016;.0109,-1.3574,2.6864;3.6796,.883,1.583;4.6407,-.2804,.6781;2.9765,-1.4075,-2.072;4.5588,-1.4132,-1.2625;3.7597,-2.9363,-1.6459;4.8567,1.8805,-.3799;3.9025,.8917,-1.4771;2.9895,3.217,-1.2482;2.7456,2.9407,.4945;-1.9109,2.3066,1.0265;.2034,.2204,-2.0802;-1.6933,-1.3388,-2.3216;1.9333,-.1213,-.2082; 0.3875706 0.1706021 0.1412569 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= 1033 RedAO= T EigKep= 1.01D-06 NBF= 1033 NBsUse= 1031 1.00D-06 EigRej= 7.02D-07 NBFU= 1031 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= 1150 1150 1150 1150 1150 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1748.77876699004 -1748.83674447610 -0.057977486055 -1748.83658882695 0.000155649143 -1748.83710738524 -0.000518558283 -1748.83713645649 -0.000029071252 -1748.83713908992 -0.000002633428 -1748.83713941002 -0.000000320104 -1748.83713942092 -0.000000010898 -1748.83713942341 -0.000000002490 -1748.83713942358 -0.000000000171 -1748.83713942339 0.000000000190 -1748.83713942377 -0.000000000373 -1748.83713942 12 1.742628446009e+03 -8.256845809104e+03 2.681691488948e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412870978 LenY= 1411526538 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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8.52718 8.62216 8.65594 8.75899 8.81838 9.36418 9.99117 10.13576 10.52623 10.56826 11.16190 11.20034 11.25575 14.39182 14.44625 14.48233 14.49111 14.58511 14.67741 14.78803 14.94273 15.10030 15.21629 23.91550 24.24006 24.26428 24.36571 24.43766 24.45867 24.51436 24.54476 24.55213 24.56729 24.89979 24.94845 25.10831 25.32510 25.40180 25.76774 25.97118 26.24597 26.92805 27.41602 27.97464 28.60412 35.92572 50.24529 50.48431 216.00737 216.15777 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl Cl O O N C 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 -0.421941 -0.336086 -0.509884 -0.824522 -0.496199 -0.208395 -0.093055 -0.021621 -0.334824 -0.478494 -0.275145 -0.436460 -0.115874 0.130535 0.606205 0.835292 -0.670126 -0.218466 0.551488 -0.585115 0.620970 0.161846 0.145199 0.214894 0.174886 0.195472 0.171279 0.138370 0.377127 0.145531 0.201349 0.186625 0.186007 0.175568 0.169059 0.157591 0.182757 0.170738 0.191506 0.179183 0.177440 0.169046 0.410243 1.00000 16.1646 -4.7177 -0.0678 16.8391 -99.8316 -137.8635 -127.2655 -1.0513 3.9389 -2.8062 21.8219 -16.2100 -5.6120 -1.0513 3.9389 -2.8062 235.3119 -64.2208 9.1051 45.6698 14.4618 10.2650 21.3516 -4.6835 -12.0874 -8.4998 -6071.6937 -2734.2037 -1024.0754 89.1928 2.5191 15.3151 -38.3240 9.2266 5.9079 -1368.1962 -1228.9192 -589.8877 -4.3622 -21.5792 8.9631 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ12 APULGAR 2024-11-01T00:00:00.000 0 Single Point piperalin CONF7water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1748.8371394 RMSD=3.449e-09 Dipole=-5.7052859,-3.2398138,0.9188397 Quadrupole=14.5759721,-9.7463995,-4.8295726,7.4371554,-0.296424,2.3852304 PG=C01 [X(C16H22Cl2N1O2)] 0 3.6733975354 1.7089747352 -1.8270286549 0 4.3209859148 -0.4499664001 0.4855148074 0 -2.0031089424 1.5074221801 0.82508271 0 -1.3173076421 3.1707915809 -0.53800221 0 -2.5492826779 -1.0922688931 -0.1906023831 0 -2.479130097 -2.4975659796 0.4070098851 0 -1.0274781198 -2.9823810986 0.3833751147 0 -1.9245947672 -1.0183755791 -1.5694853491 0 -0.4118518281 -2.9508950435 -1.0152428847 0 -0.4947633846 -1.5349674453 -1.5838345521 0 -3.9573473937 -0.5050793159 -0.2149128821 0 -3.0440496684 -2.5073693595 1.8219637552 0 -4.1952538871 0.5508883393 0.8627720424 0 -3.4163234981 1.8362653729 0.6479202506 0 -1.0739556534 2.1952558233 0.1481891118 0 0.275866828 1.587110707 0.3018037563 0 1.2496188002 1.9156100407 -0.6413121425 0 0.5598839446 0.6552193144 1.3055539379 0 2.4930216704 1.2982641966 -0.5986749394 0 1.8073855159 0.0515689827 1.3587609653 0 2.7734320009 0.3610433623 0.4029946302 0 -3.0914239206 -3.1115965362 -0.2583327684 0 -1.0195115157 -3.9964270509 0.7902497668 0 -0.4383042283 -2.3558720403 1.0642012637 0 -1.9745665497 0.0290007096 -1.8683745754 0 -2.5693535246 -1.6071824805 -2.2245165373 0 -0.9510739505 -3.6453379392 -1.6695558855 0 0.6287094437 -3.282446101 -0.9740706354 0 0.1439069268 -0.8632858701 -1.003442585 0 -0.1446254961 -1.4991479288 -2.6187154818 0 -4.0972338545 -0.0634693394 -1.2005025773 0 -4.6557771881 -1.3337297953 -0.1185947475 0 -2.4890533459 -1.8181952659 2.4646937494 0 -4.1029641544 -2.250610845 1.8586190608 0 -2.9321410186 -3.5151229875 2.2269683671 0 -5.2588626196 0.8033341137 0.8324196701 0 -3.9873614349 0.1527256267 1.8580520953 0 -3.6760712109 2.5965684184 1.3852311955 0 -3.56186194 2.2366616207 -0.3554973797 0 1.0288430412 2.6316505987 -1.4217945622 0 -0.1914163733 0.390446621 2.0367614812 0 2.033055298 -0.6723168732 2.130885303 0 -1.9826362253 -0.491033192 0.4156404807