Gaussian 16 GINC-MILES GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 12-Nov-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 24 24 (6D, 7F) 6-31G(d,p) RB3LYP 6-31G(d,p) FOpt #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) NoSymm Int=UltraFine Freq=NoRaman SCF=XQC Test 238.15699999999987 -1 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;7;8;9;2;3;4;5;6;1;17;18;19;20;21;22;23;24/rA:24nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1719,.1589,.1398;-1.7813,.0272,-.7251;-.0129,-2.2944,-.516;-4.3372,-.0886,-.9733;-3.2901,1.5296,.6011;-3.2234,-.945,1.0805;1.4507,-.7102,.5686;-.6633,-.1004,.0862;4.7664,.2706,.4896;.0869,1.0945,.4454;1.0922,.4506,1.3833;.891,1.6697,-.7503;2.4303,-.4419,-.4855;1.8435,.6429,-1.4351;.1834,-1.2199,.0314;3.7357,-.0438,.0594;-.5478,1.8423,.9261;1.9496,1.0749,1.6473;.6128,.0877,2.3011;1.4943,2.5122,-.3894;.2033,2.0701,-1.5046;2.5629,-1.3661,-1.0622;1.2463,.1242,-2.1985;2.6321,1.1705,-1.9851; g16 Output=mol.log NProcShared=48 Mem=64Gb Chk=mol #N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight) 1/7=10,18=20,19=15,26=6,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3 4//1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3 4/5=5,16=3,69=1/1 5/5=2,6=8,8=3,13=1,38=5,53=1/2,8 7/30=1/1,2,3,16 1/7=10,18=20,19=15,26=6/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 NEW-compound opt 6-31G** 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 1 1 1 1 2 3 7 7 7 8 8 9 10 10 10 11 11 12 12 12 13 13 13 14 14 2 4 5 6 8 15 11 13 15 10 15 16 11 12 17 18 19 14 20 21 14 16 22 23 24 1.6429 1.6304 1.4511 1.4513 1.3872 1.2218 1.4628 1.4638 1.4678 1.4559 1.4047 1.1603 1.5182 1.5515 1.0923 1.093 1.0972 1.559 1.0973 1.0965 1.5566 1.4695 1.0974 1.0993 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 4 4 5 1 11 11 13 2 2 10 8 8 8 11 11 12 7 7 7 10 10 18 10 10 10 14 14 20 7 7 7 14 14 16 12 12 12 13 13 23 3 3 7 1 1 1 1 1 1 2 7 7 7 8 8 8 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 4 5 6 5 6 6 8 13 15 15 10 15 15 11 12 17 12 17 17 10 18 19 18 19 19 14 20 21 20 21 21 14 16 22 16 22 22 13 23 24 23 24 24 7 8 8 103.4966 108.1815 108.0772 107.5907 107.5599 120.635 112.4355 114.8112 105.5336 112.2035 118.9522 122.43 110.6788 98.3682 112.4078 111.7801 106.8675 113.7818 112.7369 98.9041 113.3002 108.0892 115.2402 111.5749 109.2462 114.2671 108.4292 109.9076 108.3155 108.7554 106.9014 108.3468 112.155 107.7537 111.8574 108.1726 108.4014 114.9205 106.4926 110.0451 107.4343 111.7247 105.6264 127.4519 128.4282 103.2616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A47 A48 9 9 16 16 13 13 18 18 -1 -2 179.9994 estimate D2E/DX2|estimate D2E/DX2 179.9959 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 4 5 6 1 1 13 13 13 15 15 15 11 11 11 15 15 15 11 11 13 13 2 2 2 15 15 15 2 2 10 10 8 8 8 12 12 12 17 17 17 8 8 8 11 11 11 17 17 17 10 10 10 20 20 20 21 21 21 7 7 7 16 16 16 22 22 22 1 1 1 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 2 2 2 8 8 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 10 10 10 10 10 10 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 8 8 8 10 15 10 18 19 10 18 19 14 16 22 14 16 22 3 8 3 8 11 12 17 11 12 17 3 7 3 7 7 18 19 7 18 19 7 18 19 14 20 21 14 20 21 14 20 21 13 23 24 13 23 24 13 23 24 12 23 24 12 23 24 12 23 24 -166.0473 80.0015 -52.1734 -93.951 119.9892 80.7323 -41.7755 -162.9894 -43.3655 -165.8734 72.9127 -59.4632 64.4913 -176.2833 61.025 -175.0205 -55.7951 -166.9831 22.9849 67.2936 -102.7384 175.9222 -71.8749 56.074 -34.3233 77.8797 -154.1714 -13.1303 156.767 -161.6509 8.2463 45.5112 166.6082 -68.0616 -71.0543 50.0427 175.3728 163.8485 -75.0545 50.2757 -54.3867 -175.2885 68.1862 52.4422 -68.4595 175.0152 178.1711 57.2693 -59.2559 -31.3131 87.5101 -158.4694 89.6516 -151.5251 -37.5046 -154.5112 -35.688 78.3325 31.0978 -87.1977 157.3951 -93.0346 148.6698 33.2626 147.6477 29.3522 -86.055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 24 1.00e+00 60 F Berny optimization. local minimum Step number 17 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00342 0.00740 0.00944 0.01051 0.01487 0.01729 0.02360 0.02460 0.03261 0.03548 0.03988 0.04745 0.04869 0.05063 0.05206 0.05728 0.05932 0.07171 0.07294 0.07535 0.07971 0.08104 0.08136 0.08515 0.08656 0.09016 0.09321 0.09630 0.11660 0.14645 0.15440 0.16338 0.18307 0.18538 0.19338 0.20367 0.22363 0.23911 0.25067 0.25366 0.26050 0.26298 0.26836 0.27844 0.28459 0.30294 0.32628 0.33643 0.33839 0.33980 0.34015 0.34044 0.34075 0.34361 0.34561 0.34772 0.35376 0.36004 0.39988 0.45434 0.49368 0.60394 0.84979 0.94619 0.95343 1.27714 -1.20438981e-10 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 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 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 3.31188 2.78409 2.79137 2.78720 2.62436 2.29466 2.82051 2.83398 2.74583 2.79903 2.61172 2.19353 2.88629 2.91011 2.05881 2.06049 2.06389 2.92644 2.07036 2.06720 2.95498 2.78094 2.06854 2.06785 2.06531 1.71172 1.81515 1.82722 2.02333 2.02411 2.00633 1.93853 1.91088 1.81395 1.83468 2.08495 2.04417 1.92170 1.67952 1.96715 1.91630 1.90763 2.00262 1.97204 1.77542 1.93716 1.89653 1.99035 1.95609 1.90377 1.95254 1.87779 1.92931 1.93721 1.89923 1.86595 1.95990 1.90533 1.86589 1.96829 1.89806 1.86091 1.99273 1.90146 1.93400 1.85162 1.92114 1.85596 2.18392 2.23499 1.86300 3.15187 3.12114 3.10023 1.01676 -1.09492 -1.77332 2.11652 1.29909 -0.82469 -2.91806 -0.65377 -2.77755 1.41227 -1.01199 1.18424 -3.09229 0.92723 3.12347 -1.15307 -2.94589 0.24628 1.32972 -1.76130 -3.10249 -1.11353 1.10154 -0.66170 1.32726 -2.74086 -0.34904 2.74002 -2.80801 0.28106 0.76955 2.85607 -1.25334 -1.26767 0.81886 2.99263 2.77977 -1.41689 0.75688 -0.88947 -3.02153 1.23006 0.95595 -1.17611 3.07547 -3.07454 1.07659 -0.95501 -0.62573 1.44035 -2.80678 1.47194 -2.74516 -0.70911 -2.76252 -0.69644 1.33962 0.64932 -1.44493 2.83718 -1.51223 2.67670 0.67562 2.71068 0.61643 -1.38465 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 3.31189 2.78410 2.79136 2.78719 2.62436 2.29466 2.82050 2.83398 2.74582 2.79902 2.61173 2.19353 2.88629 2.91011 2.05881 2.06050 2.06389 2.92644 2.07036 2.06720 2.95497 2.78094 2.06854 2.06785 2.06531 1.71172 1.81515 1.82722 2.02333 2.02411 2.00634 1.93853 1.91088 1.81396 1.83468 2.08495 2.04417 1.92170 1.67952 1.96715 1.91630 1.90763 2.00262 1.97204 1.77542 1.93716 1.89654 1.99035 1.95609 1.90376 1.95254 1.87779 1.92931 1.93721 1.89923 1.86596 1.95990 1.90532 1.86588 1.96829 1.89806 1.86091 1.99274 1.90146 1.93399 1.85162 1.92114 1.85597 2.18393 2.23499 1.86300 3.15187 3.12114 3.10024 1.01677 -1.09491 -1.77332 2.11653 1.29910 -0.82468 -2.91805 -0.65376 -2.77754 1.41228 -1.01200 1.18424 -3.09229 0.92724 3.12347 -1.15306 -2.94590 0.24627 1.32971 -1.76131 -3.10248 -1.11352 1.10154 -0.66171 1.32725 -2.74087 -0.34904 2.74002 -2.80799 0.28107 0.76955 2.85607 -1.25334 -1.26767 0.81885 2.99263 2.77978 -1.41689 0.75689 -0.88948 -3.02154 1.23004 0.95594 -1.17612 3.07546 -3.07455 1.07657 -0.95503 -0.62572 1.44037 -2.80677 1.47195 -2.74515 -0.70909 -2.76250 -0.69642 1.33963 0.64931 -1.44494 2.83716 -1.51224 2.67668 0.67561 2.71067 0.61641 -1.38467 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000033 0.000010 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -8.429201e-11 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 1 1 1 1 2 3 7 7 7 8 8 9 10 10 10 11 11 12 12 12 13 13 13 14 14 2 4 5 6 8 15 11 13 15 10 15 16 11 12 17 18 19 14 20 21 14 16 22 23 24 1.7526 1.4733 1.4771 1.4749 1.3888 1.2143 1.4926 1.4997 1.453 1.4812 1.3821 1.1608 1.5274 1.54 1.0895 1.0904 1.0922 1.5486 1.0956 1.0939 1.5637 1.4716 1.0946 1.0943 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 5 1 11 11 13 2 2 10 8 8 8 11 11 12 7 7 7 10 10 18 10 10 10 14 14 20 7 7 7 14 14 16 12 12 12 13 13 23 3 3 7 1 1 1 1 1 1 2 7 7 7 8 8 8 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 4 5 6 5 6 6 8 13 15 15 10 15 15 11 12 17 12 17 17 10 18 19 18 19 19 14 20 21 20 21 21 14 16 22 16 22 22 13 23 24 23 24 24 7 8 8 98.0746 104.0007 104.6922 115.9281 115.9729 114.9545 111.0697 109.4854 103.9319 105.1193 119.4588 117.1224 110.1056 96.2296 112.7091 109.7959 109.2991 114.7417 112.9899 101.7241 110.9912 108.6634 114.0384 112.0759 109.0777 111.8721 107.5893 110.5414 110.9942 108.8181 106.9113 112.2939 109.1672 106.9073 112.7747 108.7507 106.6222 114.1752 108.9458 110.8098 106.09 110.073 106.3389 125.1295 128.0556 106.7419 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A47 9 16 13 18 -1 180.5886 -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 4 5 6 1 1 13 13 13 15 15 15 11 11 11 15 15 15 11 11 13 13 2 2 2 15 15 15 2 2 10 10 8 8 8 12 12 12 17 17 17 8 8 8 11 11 11 17 17 17 10 10 10 20 20 20 21 21 21 7 7 7 16 16 16 22 22 1 1 1 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 2 2 2 8 8 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 10 10 10 10 10 10 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 8 8 8 10 15 10 18 19 10 18 19 14 16 22 14 16 22 3 8 3 8 11 12 17 11 12 17 3 7 3 7 7 18 19 7 18 19 7 18 19 14 20 21 14 20 21 14 20 21 13 23 24 13 23 24 13 23 24 12 23 24 12 23 24 12 23 177.6303 58.2559 -62.7342 -101.6035 121.2676 74.4324 -47.251 -167.1923 -37.4581 -159.1416 80.9171 -57.983 67.852 -177.1753 53.1265 178.9615 -66.0658 -168.7871 14.1106 76.1873 -100.915 -177.7597 -63.8007 63.1134 -37.9127 76.0463 -157.0397 -19.9983 156.9919 -160.8869 16.1033 44.0921 163.6409 -71.8109 -72.6319 46.9169 171.4651 159.2692 -81.182 43.3662 -50.9629 -173.121 70.477 54.7717 -67.3863 176.2117 -176.1579 61.684 -54.7179 -35.8518 82.526 -160.8167 84.3359 -157.2863 -40.6291 -158.2807 -39.9029 76.7544 37.2036 -82.7884 162.5583 -86.6446 153.3634 38.7102 155.3107 35.3187 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.15699999999987 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4.451176 2.977772 3.569255 2.167011 2.142668 1.094258 2.637647 3.381447 3.919241 3.991386 4.513976 3.056787 2.364735 2.307519 0.000000 6.216192 4.527699 4.431962 6.735028 6.409204 6.886119 3.462025 4.023532 3.419693 3.485246 3.805906 2.189797 2.193799 1.092916 3.843704 2.648320 4.352429 3.729544 4.891042 2.435140 2.621830 2.642257 1.750641 0.000000 1.3190419 0.2875254 0.2743626 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.144679330 -0.025530767 -0.078633629 0.027063850 -0.009574983 -0.022223018 0.002496359 0.014692479 0.013856093 0.076383186 0.012483099 0.045734130 0.019492815 0.025484134 0.022175351 0.019535258 -0.011836761 0.028539860 -0.000952636 -0.041816831 0.021008664 0.006471960 -0.013435715 0.013658196 0.000707209 0.001109092 -0.000845825 0.011906943 0.022432351 -0.000823648 -0.008584780 0.001092195 0.003074393 0.002821440 0.005935902 -0.000123916 -0.011798212 0.006336186 -0.013566374 -0.008376369 0.004725519 -0.012886115 0.006427137 0.015258199 -0.027217762 -0.001688709 -0.004671269 0.005572736 -0.002011350 -0.001364621 -0.003317507 -0.000872200 -0.001577858 -0.003002480 0.002416035 0.002515296 -0.000350793 -0.004122715 0.000631969 0.002366324 0.001939007 -0.000565625 0.000279421 0.002787296 0.000957127 0.002748614 0.004095427 -0.002459954 0.002331310 -0.001457622 -0.000819164 0.001645975 0.144679330 0.025173084 4 -1210.17400474 PT17201.900S 2021-11-12T06:32:41.000 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 S O O O O O N N N C C C C C C C H H H H H H H H 1.169908 -0.418360 -0.525402 -0.720121 -0.565797 -0.568668 -0.491183 -0.209196 -0.518483 0.049368 -0.081130 -0.182719 0.016611 -0.226211 0.729742 0.370944 0.139609 0.148629 0.147327 0.130644 0.131901 0.192659 0.141400 0.138528 -1.00000 -19.12328 -14.41633 -14.36544 -14.35064 -10.32264 -10.27551 -10.24479 -10.23757 -10.22756 -10.20809 -10.19844 -8.13357 -6.09983 -6.09740 -6.09734 -1.13536 -1.08608 -1.04147 -0.97718 -0.97536 -0.97325 -0.91895 -0.86499 -0.80651 -0.76883 -0.70378 -0.65670 -0.62612 -0.60609 -0.54973 -0.53861 -0.52756 -0.49788 -0.49378 -0.47003 -0.46344 -0.44992 -0.44658 -0.43589 -0.42381 -0.42238 -0.41698 -0.40105 -0.38419 -0.37964 -0.36424 -0.35400 -0.34297 -0.34138 -0.33523 -0.33212 -0.33058 -0.33012 -0.29375 -0.28581 -0.27464 -0.26700 -0.25290 -0.24441 -0.00814 0.01989 0.02682 0.05563 0.08351 0.09780 0.11092 0.12169 0.12602 0.13685 0.14442 0.14902 0.15995 0.16637 0.18044 0.19216 0.19784 0.20705 0.20966 0.21740 0.23500 0.24479 0.26789 0.27561 0.28864 0.32012 0.33487 0.36221 0.37586 0.39027 0.41983 0.42389 0.48195 0.51067 0.52568 0.53509 0.54927 0.55930 0.58946 0.59723 0.59977 0.61792 0.62099 0.63171 0.63805 0.65214 0.65924 0.66265 0.67239 0.68003 0.70254 0.71448 0.74203 0.76136 0.78573 0.78855 0.80060 0.80645 0.81439 0.81686 0.82346 0.83358 0.83915 0.85905 0.87632 0.89080 0.90279 0.90682 0.92814 0.93105 0.93490 0.94449 0.97186 0.99273 0.99849 1.00625 1.03416 1.03786 1.03968 1.04884 1.05766 1.06493 1.07148 1.09956 1.10868 1.14914 1.17256 1.17868 1.20160 1.22198 1.22739 1.23410 1.25896 1.30362 1.32655 1.36053 1.36971 1.39888 1.45002 1.45750 1.47112 1.49572 1.50326 1.53217 1.53605 1.55743 1.58203 1.59406 1.61698 1.65527 1.68126 1.71941 1.73265 1.74026 1.74376 1.75133 1.76692 1.78150 1.80438 1.80687 1.80941 1.81401 1.82243 1.83123 1.83590 1.83783 1.84663 1.85851 1.87026 1.87847 1.89196 1.91237 1.92540 1.93755 1.95756 1.96371 1.97458 1.98073 1.99832 2.01645 2.03584 2.04780 2.06885 2.10014 2.11060 2.11727 2.12548 2.13684 2.14322 2.17139 2.20371 2.22448 2.23186 2.24423 2.26520 2.30025 2.31269 2.32158 2.32740 2.36086 2.37267 2.38228 2.40033 2.43364 2.46327 2.46822 2.49715 2.51331 2.53980 2.54836 2.58516 2.59403 2.62288 2.65763 2.68313 2.70081 2.70263 2.74057 2.75989 2.76697 2.79054 2.79511 2.82086 2.82379 2.82882 2.85684 2.87238 2.88637 2.91452 2.95485 2.97955 2.99097 3.02910 3.12959 3.18170 3.20901 3.28163 3.29137 3.32176 3.41635 3.41829 3.47390 3.49383 3.51910 3.69228 3.79838 3.92355 3.99266 4.07085 4.11101 4.16222 4.19542 4.24610 4.37782 4.44930 4.59704 4.66102 4.75327 4.79389 4.86723 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 S O O O O O N N N C C C C C C C H H H H H H H H 1.202223 -0.478825 -0.541808 -0.589747 -0.601957 -0.594182 -0.485740 -0.192890 -0.525435 0.035377 -0.081770 -0.176216 -0.003394 -0.222834 0.718015 0.369699 0.139188 0.141678 0.147168 0.131584 0.132400 0.190623 0.145409 0.141437 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 12.8406 4.5077 -1.1924 13.6609 -179.1122 -110.5305 -101.1013 -1.1749 -8.7076 -0.2748 -48.8642 19.7175 29.1467 -1.1749 -8.7076 -0.2748 112.5076 13.7339 2.9571 44.3095 -23.1710 -20.4180 46.7848 -1.6313 -2.5108 1.5298 -5513.0527 -704.8641 -466.4562 -101.5574 -202.0565 -22.4847 -5.3279 -12.1277 4.4337 -834.7362 -817.0191 -191.6941 8.0514 10.1690 -0.8395 0 -1210.1740047 8.359E-9 3.426E-6 -36.3293495,14.6594897,21.6698598,-0.8735192,-6.4738808,-0.2043226 C01 [X(C7H8N3O5S1)] 4.4445117 1.8320699 -0.495218 -0.000001135 -0.000007498 0.000008274 0.000002848 -0.000004906 -0.000000653 0.000004938 -0.000001042 0.000001121 -0.000001420 -0.000009825 0.000000976 -0.000001550 -0.000008502 0.000000175 0.000003949 -0.000006633 0.000001955 0.000000189 0.000003854 -0.000000102 0.000000940 0.000000449 0.000002040 0.000000450 0.000009425 -0.000002596 -0.000003978 -0.000002451 -0.000001378 0.000001981 0.000000051 -0.000000720 -0.000003175 0.000001943 -0.000000548 0.000001891 0.000003906 -0.000001194 -0.000001743 0.000001803 -0.000001839 0.000006305 -0.000001238 0.000001381 0.000000784 0.000006794 -0.000001279 -0.000002621 -0.000001258 -0.000000189 -0.000000538 0.000004330 -0.000001460 0.000001877 0.000001635 0.000000024 -0.000004963 0.000001948 -0.000001668 -0.000004855 -0.000001351 -0.000000693 0.000002952 0.000004067 -0.000000392 -0.000000493 0.000000681 0.000000071 -0.000002634 0.000003818 -0.000001305 238.15699999999987 AuxInfo=1/0/N:10;11;12;13;14;15;16;7;8;9;2;3;4;5;6;1;17;18;19;20;21;22;23;24/rA:24nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2399,.0777,.0593;-1.6922,.0123,-.7604;-.0254,-2.2222,-.4646;-4.0993,.2026,-1.1307;-3.1413,1.2786,.9138;-3.3304,-1.2003,.7901;1.451,-.7631,.679;-.6469,-.057,.1512;4.7027,.3376,.451;.1364,1.1627,.4555;1.12,.4934,1.4133;.9023,1.6981,-.7685;2.3641,-.4466,-.4678;1.7372,.59,-1.4566;.1925,-1.1516,.0653;3.6689,-.015,.0584;-.5091,1.911,.9141;2.0182,1.0797,1.6089;.6519,.2296,2.3642;1.544,2.517,-.4253;.2085,2.1226,-1.5;2.5377,-1.3845,-1.0047;1.0861,.0172,-2.1239;2.5165,1.0259,-2.0869; Gaussian 16 GINC-MILES GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 RB3LYP 6-31G(d,p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check Test GenChk RB3LYP/6-31G(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 0 238.15699999999987 AuxInfo=1/0/N:10;11;12;13;14;15;16;7;8;9;2;3;4;5;6;1;17;18;19;20;21;22;23;24/rA:24nS0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.2399,.0777,.0593;-1.6922,.0123,-.7604;-.0254,-2.2222,-.4646;-4.0993,.2026,-1.1307;-3.1413,1.2786,.9138;-3.3304,-1.2003,.7901;1.451,-.7631,.679;-.6469,-.057,.1512;4.7027,.3376,.451;.1364,1.1627,.4555;1.12,.4934,1.4133;.9023,1.6981,-.7685;2.3641,-.4466,-.4678;1.7372,.59,-1.4566;.1925,-1.1516,.0653;3.6689,-.015,.0584;-.5091,1.911,.9141;2.0182,1.0797,1.6089;.6519,.2296,2.3642;1.544,2.517,-.4253;.2085,2.1226,-1.5;2.5377,-1.3845,-1.0047;1.0861,.0172,-2.1239;2.5165,1.0259,-2.0869; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 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 1 1 1 1 2 3 7 7 7 8 8 9 10 10 10 11 11 12 12 12 13 13 13 14 14 2 4 5 6 8 15 11 13 15 10 15 16 11 12 17 18 19 14 20 21 14 16 22 23 24 1.7526 1.4733 1.4771 1.4749 1.3888 1.2143 1.4926 1.4997 1.453 1.4812 1.3821 1.1608 1.5274 1.54 1.0895 1.0904 1.0922 1.5486 1.0956 1.0939 1.5637 1.4716 1.0946 1.0943 1.0929 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 4 4 5 1 11 11 13 2 2 10 8 8 8 11 11 12 7 7 7 10 10 18 10 10 10 14 14 20 7 7 7 14 14 16 12 12 12 13 13 23 3 3 7 1 1 1 1 1 1 2 7 7 7 8 8 8 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 4 5 6 5 6 6 8 13 15 15 10 15 15 11 12 17 12 17 17 10 18 19 18 19 19 14 20 21 20 21 21 14 16 22 16 22 22 13 23 24 23 24 24 7 8 8 98.0746 104.0007 104.6922 115.9281 115.9729 114.9545 111.0697 109.4854 103.9319 105.1193 119.4588 117.1224 110.1056 96.2296 112.7091 109.7959 109.2991 114.7417 112.9899 101.7241 110.9912 108.6634 114.0384 112.0759 109.0777 111.8721 107.5893 110.5414 110.9942 108.8181 106.9113 112.2939 109.1672 106.9073 112.7747 108.7507 106.6222 114.1752 108.9458 110.8098 106.09 110.073 106.3389 125.1295 128.0556 106.7419 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A47 A48 9 9 16 16 13 13 18 18 -1 -2 180.5886 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.8281 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 4 5 6 1 1 13 13 13 15 15 15 11 11 11 15 15 15 11 11 13 13 2 2 2 15 15 15 2 2 10 10 8 8 8 12 12 12 17 17 17 8 8 8 11 11 11 17 17 17 10 10 10 20 20 20 21 21 21 7 7 7 16 16 16 22 22 22 1 1 1 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 2 2 2 8 8 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 10 10 10 10 10 10 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 8 8 8 10 15 10 18 19 10 18 19 14 16 22 14 16 22 3 8 3 8 11 12 17 11 12 17 3 7 3 7 7 18 19 7 18 19 7 18 19 14 20 21 14 20 21 14 20 21 13 23 24 13 23 24 13 23 24 12 23 24 12 23 24 12 23 24 177.6303 58.2559 -62.7342 -101.6035 121.2676 74.4324 -47.251 -167.1923 -37.4581 -159.1416 80.9171 -57.983 67.852 -177.1753 53.1265 178.9615 -66.0658 -168.7871 14.1106 76.1873 -100.915 -177.7597 -63.8007 63.1134 -37.9127 76.0463 -157.0397 -19.9983 156.9919 -160.8869 16.1033 44.0921 163.6409 -71.8109 -72.6319 46.9169 171.4651 159.2692 -81.182 43.3662 -50.9629 -173.121 70.477 54.7717 -67.3863 176.2117 -176.1579 61.684 -54.7179 -35.8518 82.526 -160.8167 84.3359 -157.2863 -40.6291 -158.2807 -39.9029 76.7544 37.2036 -82.7884 162.5583 -86.6446 153.3634 38.7102 155.3107 35.3187 -79.3346 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00299 0.00676 0.00919 0.01013 0.01339 0.01503 0.02210 0.02428 0.03061 0.03243 0.03919 0.04024 0.04429 0.04500 0.04709 0.04951 0.05681 0.06055 0.06567 0.07045 0.07246 0.07326 0.07530 0.08075 0.08354 0.08719 0.09337 0.09748 0.10270 0.11885 0.13074 0.15000 0.15706 0.18881 0.19853 0.20783 0.21023 0.21421 0.22195 0.23014 0.23910 0.24084 0.24576 0.25662 0.26647 0.26970 0.27641 0.28460 0.30820 0.32596 0.33411 0.33695 0.34151 0.34321 0.34369 0.34773 0.35025 0.35158 0.36090 0.40840 0.48488 0.54405 0.56026 0.58829 0.84821 1.26787 Angle between quadratic step and forces= 67.59 degrees. 1 2 0.00001138 0.00000000 0.00000000 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 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 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 3.31188 2.78409 2.79137 2.78720 2.62436 2.29466 2.82051 2.83398 2.74583 2.79903 2.61172 2.19353 2.88629 2.91011 2.05881 2.06049 2.06389 2.92644 2.07036 2.06720 2.95498 2.78094 2.06854 2.06785 2.06531 1.71172 1.81515 1.82722 2.02333 2.02411 2.00633 1.93853 1.91088 1.81395 1.83468 2.08495 2.04417 1.92170 1.67952 1.96715 1.91630 1.90763 2.00262 1.97204 1.77542 1.93716 1.89653 1.99035 1.95609 1.90377 1.95254 1.87779 1.92931 1.93721 1.89923 1.86595 1.95990 1.90533 1.86589 1.96829 1.89806 1.86091 1.99273 1.90146 1.93400 1.85162 1.92114 1.85596 2.18392 2.23499 1.86300 3.15187 3.12114 3.10023 1.01676 -1.09492 -1.77332 2.11652 1.29909 -0.82469 -2.91806 -0.65377 -2.77755 1.41227 -1.01199 1.18424 -3.09229 0.92723 3.12347 -1.15307 -2.94589 0.24628 1.32972 -1.76130 -3.10249 -1.11353 1.10154 -0.66170 1.32726 -2.74086 -0.34904 2.74002 -2.80801 0.28106 0.76955 2.85607 -1.25334 -1.26767 0.81886 2.99263 2.77977 -1.41689 0.75688 -0.88947 -3.02153 1.23006 0.95595 -1.17611 3.07547 -3.07454 1.07659 -0.95501 -0.62573 1.44035 -2.80678 1.47194 -2.74516 -0.70911 -2.76252 -0.69644 1.33962 0.64932 -1.44493 2.83718 -1.51223 2.67670 0.67562 2.71068 0.61643 -1.38465 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 3.31190 2.78410 2.79136 2.78719 2.62436 2.29466 2.82050 2.83398 2.74582 2.79902 2.61173 2.19353 2.88629 2.91012 2.05881 2.06050 2.06389 2.92644 2.07036 2.06720 2.95498 2.78094 2.06854 2.06785 2.06531 1.71172 1.81515 1.82722 2.02333 2.02411 2.00634 1.93853 1.91088 1.81396 1.83468 2.08494 2.04417 1.92170 1.67953 1.96715 1.91630 1.90762 2.00262 1.97204 1.77542 1.93716 1.89654 1.99034 1.95610 1.90376 1.95254 1.87779 1.92931 1.93721 1.89923 1.86596 1.95989 1.90532 1.86588 1.96830 1.89806 1.86091 1.99274 1.90146 1.93399 1.85162 1.92114 1.85597 2.18393 2.23499 1.86300 3.15187 3.12114 3.10024 1.01676 -1.09491 -1.77332 2.11654 1.29911 -0.82467 -2.91804 -0.65376 -2.77753 1.41228 -1.01200 1.18424 -3.09229 0.92724 3.12348 -1.15306 -2.94590 0.24626 1.32970 -1.76131 -3.10247 -1.11351 1.10155 -0.66171 1.32725 -2.74087 -0.34905 2.74001 -2.80799 0.28107 0.76955 2.85607 -1.25334 -1.26767 0.81885 2.99262 2.77978 -1.41689 0.75689 -0.88948 -3.02154 1.23004 0.95594 -1.17612 3.07546 -3.07455 1.07657 -0.95503 -0.62572 1.44036 -2.80677 1.47195 -2.74515 -0.70910 -2.76251 -0.69642 1.33963 0.64931 -1.44494 2.83716 -1.51225 2.67669 0.67561 2.71067 0.61641 -1.38467 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000042 0.000011 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.283914e-10 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 1 1 1 1 2 3 7 7 7 8 8 9 10 10 10 11 11 12 12 12 13 13 13 14 14 2 4 5 6 8 15 11 13 15 10 15 16 11 12 17 18 19 14 20 21 14 16 22 23 24 1.7526 1.4733 1.4771 1.4749 1.3888 1.2143 1.4926 1.4997 1.453 1.4812 1.3821 1.1608 1.5274 1.54 1.0895 1.0904 1.0922 1.5486 1.0956 1.0939 1.5637 1.4716 1.0946 1.0943 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 4 4 5 1 11 11 13 2 2 10 8 8 8 11 11 12 7 7 7 10 10 18 10 10 10 14 14 20 7 7 7 14 14 16 12 12 12 13 13 23 3 3 7 1 1 1 1 1 1 2 7 7 7 8 8 8 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 4 5 6 5 6 6 8 13 15 15 10 15 15 11 12 17 12 17 17 10 18 19 18 19 19 14 20 21 20 21 21 14 16 22 16 22 22 13 23 24 23 24 24 7 8 8 98.0746 104.0007 104.6922 115.9281 115.9729 114.9545 111.0697 109.4854 103.9319 105.1193 119.4588 117.1224 110.1056 96.2296 112.7091 109.7959 109.2991 114.7417 112.9899 101.7241 110.9912 108.6634 114.0384 112.0759 109.0777 111.8721 107.5893 110.5414 110.9942 108.8181 106.9113 112.2939 109.1672 106.9073 112.7747 108.7507 106.6222 114.1752 108.9458 110.8098 106.09 110.073 106.3389 125.1295 128.0556 106.7419 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A47 9 16 13 18 -1 180.5886 -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 4 5 6 1 1 13 13 13 15 15 15 11 11 11 15 15 15 11 11 13 13 2 2 2 15 15 15 2 2 10 10 8 8 8 12 12 12 17 17 17 8 8 8 11 11 11 17 17 17 10 10 10 20 20 20 21 21 21 7 7 7 16 16 16 22 22 1 1 1 2 2 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 2 2 2 8 8 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 10 10 10 10 10 10 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 8 8 8 10 15 10 18 19 10 18 19 14 16 22 14 16 22 3 8 3 8 11 12 17 11 12 17 3 7 3 7 7 18 19 7 18 19 7 18 19 14 20 21 14 20 21 14 20 21 13 23 24 13 23 24 13 23 24 12 23 24 12 23 24 12 23 177.6303 58.2559 -62.7342 -101.6035 121.2676 74.4324 -47.251 -167.1923 -37.4581 -159.1416 80.9171 -57.983 67.852 -177.1753 53.1265 178.9615 -66.0658 -168.7871 14.1106 76.1873 -100.915 -177.7597 -63.8007 63.1134 -37.9127 76.0463 -157.0397 -19.9983 156.9919 -160.8869 16.1033 44.0921 163.6409 -71.8109 -72.6319 46.9169 171.4651 159.2692 -81.182 43.3662 -50.9629 -173.121 70.477 54.7717 -67.3863 176.2117 -176.1579 61.684 -54.7179 -35.8518 82.526 -160.8167 84.3359 -157.2863 -40.6291 -158.2807 -39.9029 76.7544 37.2036 -82.7884 162.5583 -86.6446 153.3634 38.7102 155.3107 35.3187 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-31G(d,p) (6D, 7F) 24 24 24 1.00e+00 60 F 0.000000 1.752570 0.000000 3.987122 2.803376 0.000000 1.473279 2.442827 4.787550 0.000000 1.477128 2.550692 4.885100 2.501106 0.000000 1.474920 2.560876 3.679950 2.499845 2.489102 0.000000 4.805767 3.543040 2.369880 5.917255 5.031171 4.802619 0.000000 2.598099 1.388752 2.335289 3.691887 2.930372 2.986006 2.275600 0.000000 7.956543 6.516850 5.453999 8.944085 7.913804 8.186055 3.440571 5.372574 0.000000 3.568425 2.479071 3.511452 4.623772 3.311603 4.208845 2.342430 1.481184 4.640284 0.000000 4.584165 3.586799 3.494700 5.813595 4.361690 4.802361 1.492551 2.240023 3.713018 1.527358 0.000000 4.524295 3.094148 4.039962 5.232991 4.399676 5.361521 2.907543 2.515264 4.216766 1.539965 2.501807 0.000000 5.653096 4.092693 2.976943 6.529689 5.932466 5.880275 1.499677 3.098582 2.632211 2.899127 2.443361 2.612804 0.000000 5.228027 3.546784 3.463963 5.858464 5.467405 5.825254 2.544294 2.947518 3.535083 2.558615 2.937086 1.548603 1.563706 0.000000 3.645886 2.364057 1.214282 4.656639 4.211845 3.597014 1.453030 1.382064 4.765386 2.347634 2.320198 3.052827 2.344581 2.781277 0.000000 6.909405 5.423368 4.335050 7.861713 6.984511 7.136541 2.421538 4.317009 1.160765 3.744743 2.931076 3.357402 1.471608 2.528321 3.657479 0.000000 3.398322 2.794401 4.383816 4.470934 2.707046 4.201730 3.323878 2.115157 5.463841 1.089473 2.216449 2.206580 3.965258 3.522956 3.254530 4.679475 0.000000 5.572540 4.529967 4.402084 6.760135 5.209937 5.871681 2.140696 3.243448 3.016260 2.208734 1.090367 2.698077 2.600344 3.116981 3.270269 2.515348 2.749780 0.000000 4.525615 3.912168 3.804180 5.898225 4.194297 4.514475 2.112776 2.581856 4.481206 2.186212 1.092163 3.468860 3.377688 3.988195 2.720890 3.805074 2.505521 1.777690 0.000000 5.391812 4.106048 4.992480 6.140180 5.027868 6.249482 3.462326 3.429084 3.936384 2.142781 2.766864 1.095590 3.075300 2.194129 3.940348 3.340681 2.525292 2.535481 3.716144 0.000000 4.301680 2.934785 4.472524 4.730720 4.214208 5.367457 3.823475 2.865115 5.214474 2.179526 3.460092 1.093914 3.508947 2.165108 3.629130 4.355698 2.527383 3.745348 4.325688 1.759039 0.000000 6.054034 4.461342 2.750047 6.825358 6.559271 6.139252 2.098107 3.638766 3.126094 3.793037 3.373975 3.497533 1.094623 2.178029 2.588320 2.070128 4.881166 3.629521 4.184636 4.067618 4.239164 0.000000 4.846054 3.094864 3.000539 5.282914 5.356212 5.429461 2.932247 2.860943 4.451176 2.977772 3.569255 2.167011 2.142668 1.094258 2.637647 3.381447 3.919241 3.991386 4.513976 3.056787 2.364735 2.307519 0.000000 6.216192 4.527699 4.431962 6.735028 6.409204 6.886119 3.462025 4.023532 3.419693 3.485246 3.805906 2.189797 2.193799 1.092916 3.843704 2.648320 4.352429 3.729544 4.891042 2.435140 2.621830 2.642257 1.750641 0.000000 1.3190419 0.2875254 0.2743626 1 -1210.17400474 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=872362201. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.88D-14 1.33D-09 XBig12= 1.03D+02 2.28D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.88D-14 1.33D-09 XBig12= 2.52D+01 8.80D-01. 72 vectors produced by pass 2 Test12= 1.88D-14 1.33D-09 XBig12= 6.80D-01 8.95D-02. 72 vectors produced by pass 3 Test12= 1.88D-14 1.33D-09 XBig12= 3.43D-03 8.12D-03. 72 vectors produced by pass 4 Test12= 1.88D-14 1.33D-09 XBig12= 1.08D-05 4.11D-04. 60 vectors produced by pass 5 Test12= 1.88D-14 1.33D-09 XBig12= 1.36D-08 1.27D-05. 21 vectors produced by pass 6 Test12= 1.88D-14 1.33D-09 XBig12= 1.24D-11 3.26D-07. 4 vectors produced by pass 7 Test12= 1.88D-14 1.33D-09 XBig12= 1.19D-14 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 6.94D-15 Solved reduced A of dimension 445 with 75 vectors. Isotropic polarizability for W= 0.000000 146.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT7173S 2021-11-12T06:35:13.000 -19.12328 -14.41633 -14.36544 -14.35064 -10.32264 -10.27551 -10.24479 -10.23757 -10.22756 -10.20809 -10.19844 -8.13357 -6.09983 -6.09740 -6.09734 -1.13536 -1.08608 -1.04147 -0.97718 -0.97536 -0.97325 -0.91895 -0.86499 -0.80651 -0.76883 -0.70378 -0.65670 -0.62612 -0.60609 -0.54973 -0.53861 -0.52756 -0.49788 -0.49378 -0.47003 -0.46344 -0.44992 -0.44658 -0.43589 -0.42381 -0.42238 -0.41698 -0.40105 -0.38419 -0.37964 -0.36424 -0.35400 -0.34297 -0.34138 -0.33523 -0.33212 -0.33058 -0.33012 -0.29375 -0.28581 -0.27464 -0.26700 -0.25290 -0.24441 -0.00814 0.01989 0.02682 0.05563 0.08351 0.09780 0.11092 0.12169 0.12602 0.13685 0.14442 0.14902 0.15995 0.16637 0.18044 0.19216 0.19784 0.20705 0.20966 0.21740 0.23500 0.24479 0.26789 0.27561 0.28864 0.32012 0.33487 0.36221 0.37586 0.39027 0.41983 0.42389 0.48195 0.51067 0.52568 0.53509 0.54927 0.55930 0.58946 0.59723 0.59977 0.61792 0.62099 0.63171 0.63805 0.65214 0.65924 0.66265 0.67239 0.68003 0.70254 0.71448 0.74203 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2.75989 2.76697 2.79054 2.79511 2.82086 2.82379 2.82882 2.85684 2.87238 2.88637 2.91452 2.95485 2.97955 2.99097 3.02910 3.12959 3.18170 3.20901 3.28163 3.29137 3.32176 3.41635 3.41829 3.47390 3.49383 3.51910 3.69228 3.79838 3.92355 3.99266 4.07085 4.11101 4.16222 4.19542 4.24610 4.37782 4.44930 4.59704 4.66102 4.75327 4.79389 4.86722 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 S O O O O O N N N C C C C C C C H H H H H H H H 1.202223 -0.478825 -0.541809 -0.589747 -0.601957 -0.594182 -0.485740 -0.192888 -0.525435 0.035377 -0.081770 -0.176217 -0.003395 -0.222833 0.718015 0.369699 0.139188 0.141678 0.147167 0.131584 0.132400 0.190623 0.145408 0.141437 -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 S O O O O O N N N C C C C C C C 1.202223 -0.478825 -0.541809 -0.589747 -0.601957 -0.594182 -0.485740 -0.192888 -0.525435 0.174565 0.207075 0.087768 0.187228 0.064012 0.718015 0.369699 -1.00000 179.616 4.511 136.054 9.552 7.301 123.214 194.766 8.182 172.905 18.143 13.060 153.799 -5.6068 -0.0024 -0.0018 -0.0014 4.7776 12.9170 46.1130 50.9591 58.0962 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.9893 50.1091 58.0653 96.6363 125.1345 153.6275 172.4023 226.8693 250.0953 285.3995 292.1830 374.5072 408.8887 421.5441 442.7561 494.5753 514.9077 531.5076 546.8213 558.6340 611.2556 638.4521 652.8165 691.7260 732.1668 778.8865 792.8457 827.3451 853.6145 880.4338 925.2570 949.6233 1003.5299 1023.4849 1030.6138 1048.7405 1056.7198 1082.9630 1091.7093 1168.9080 1199.2342 1227.4609 1236.5935 1246.9016 1253.7912 1274.7304 1309.1603 1332.9089 1344.7644 1368.8964 1371.6671 1385.4402 1400.8116 1491.2958 1501.6728 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