Gaussian 16 GINC-MILES GMALLOCI NEW-compound opt 6-31G** ES64L-G16RevA.03 12-Nov-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 29 29 (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 234.16829999999987 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;6;7;8;2;3;4;5;1;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7258,-.027,.2587;2.8125,1.2555,.9368;3.0849,-1.254,.9494;-2.8271,2.6815,-.2685;-.8054,2.2192,.4641;-1.3154,-.5096,.2211;-3.1332,-1.558,-.4665;-1.9352,1.8406,.0412;1.0882,-.2079,-.3739;.0405,-.316,.7249;3.7247,.074,-1.2091;-1.9063,-1.7098,-.0195;-2.2022,.4731,-.0851;5.1903,.2349,-.8727;-3.3236,-.1995,-.5103;-1.2187,-2.997,.2094;1.0825,-1.1024,-1.0053;.8914,.657,-1.0154;.2725,-1.1965,1.3379;.0726,.4926,1.4573;3.5623,-.8431,-1.783;3.3698,.9291,-1.7919;5.7865,.295,-1.7883;5.3658,1.1462,-.2921;5.5567,-.6117,-.2831;-4.2618,.2189,-.8463;-.2702,-3.0479,-.3332;-1.0283,-3.1558,1.2753;-1.8416,-3.8267,-.1409; 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 R26 R27 R28 R29 1 1 1 1 4 5 6 6 6 7 7 8 9 9 9 10 10 11 11 11 12 13 14 14 14 15 16 16 16 2 3 9 11 8 8 10 12 13 12 15 13 10 17 18 19 20 14 21 22 16 15 23 24 25 26 27 28 29 1.4533 1.4531 1.7648 1.7783 1.2643 1.2644 1.4594 1.3592 1.3586 1.3146 1.3725 1.399 1.5221 1.0949 1.0947 1.0977 1.0915 1.5123 1.094 1.094 1.4772 1.375 1.0943 1.0947 1.0948 1.0808 1.0939 1.0944 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 9 10 10 12 12 4 4 5 1 1 1 10 10 17 6 6 6 9 9 19 1 1 1 14 14 21 6 6 7 6 6 8 11 11 11 23 23 24 7 7 13 12 12 12 27 27 28 1 1 1 1 1 1 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 3 9 11 9 11 11 12 13 13 15 5 13 13 10 17 18 17 18 18 9 19 20 19 20 20 14 21 22 21 22 22 7 16 16 8 15 15 23 24 25 24 25 25 13 26 26 27 28 29 28 29 29 120.572 108.2435 107.5467 108.2482 107.5459 103.3664 125.602 126.0357 108.3622 104.7512 120.8726 119.562 119.5655 112.7819 107.1741 107.2109 110.7748 110.8191 107.8548 113.5618 106.4242 110.9319 108.3391 114.303 102.3167 111.5188 107.5775 107.5703 110.4719 110.471 109.1249 111.3435 122.6594 125.9971 124.2001 104.3714 131.4285 110.3492 111.2179 111.2143 108.1022 108.1041 107.7252 111.1716 120.8981 127.9302 111.5484 110.9995 110.236 108.9965 107.415 107.4937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 3 11 11 11 2 2 2 3 3 3 9 9 9 12 12 12 13 13 13 10 10 13 13 10 10 12 12 15 15 12 12 4 4 5 5 1 1 1 17 17 17 18 18 18 1 1 1 21 21 21 22 22 22 6 6 6 7 7 7 6 6 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 12 12 15 15 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 15 15 15 15 10 17 18 10 17 18 10 17 18 14 21 22 14 21 22 14 21 22 9 19 20 9 19 20 7 16 7 16 8 15 8 15 6 16 13 26 6 15 6 15 6 19 20 6 19 20 6 19 20 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 7 26 7 26 -66.1315 171.6964 56.1214 66.1352 -56.0369 -171.6119 -179.9977 57.8302 -57.7448 65.6248 -173.0917 -55.6528 -65.6328 55.6507 173.0896 179.9936 -58.723 58.716 90.112 -28.993 -139.5326 -90.0044 150.8907 40.351 179.8814 -0.0198 -0.0194 -179.9206 0.0385 -179.9099 179.9388 -0.0096 0.0394 179.9366 -0.046 -179.9985 -179.9372 -0.0038 0.0313 179.9647 -178.1295 -60.1261 53.219 -58.0064 59.997 173.3422 61.669 179.6724 -66.9825 -179.9989 -60.033 60.0351 60.4166 -179.6175 -59.5493 -60.4241 59.5418 179.6099 -55.2571 66.5085 -174.5005 124.8566 -113.3777 5.6133 0.0345 179.9828 -179.9086 0.0397 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 29 1.00e+00 60 F Berny optimization. local minimum Step number 20 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00125 0.00206 0.00283 0.00532 0.00644 0.00793 0.01349 0.01459 0.01854 0.02015 0.02298 0.04038 0.04135 0.04185 0.04617 0.04945 0.05025 0.05418 0.05658 0.05712 0.05936 0.07269 0.07657 0.07746 0.07939 0.08045 0.08235 0.09324 0.11691 0.11906 0.12124 0.12507 0.13089 0.15858 0.15982 0.15997 0.16000 0.16021 0.16040 0.16129 0.16921 0.21516 0.22044 0.22834 0.24317 0.24621 0.24782 0.24978 0.25332 0.26023 0.26314 0.28379 0.30314 0.30945 0.31814 0.33962 0.34215 0.34236 0.34254 0.34271 0.34284 0.34291 0.34339 0.34353 0.34358 0.34365 0.34941 0.35269 0.36067 0.38168 0.39906 0.44752 0.47024 0.49925 0.51785 0.57134 0.61636 0.77398 0.80409 0.87425 0.94526 -5.81475647e-12 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 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 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 2.79714 2.79793 3.43737 3.43161 2.33951 2.34905 2.77116 2.58000 2.63194 2.52650 2.55951 2.66487 2.89783 2.06407 2.06205 2.05928 2.05597 2.88619 2.06538 2.06537 2.81846 2.61020 2.06465 2.06425 2.06434 2.04065 2.06781 2.06950 2.05984 2.06200 1.88530 1.90162 1.88385 1.90130 1.81367 2.19138 2.25223 1.83955 1.85245 2.15783 2.04431 2.08105 1.91059 1.86844 1.87295 1.95189 1.93537 1.92166 1.94470 1.87272 1.89832 1.92500 1.92443 1.89728 1.92985 1.85349 1.85323 1.95827 1.95813 1.90504 1.95474 2.16545 2.16292 2.19574 1.86166 2.22579 1.89936 1.93883 1.93904 1.89215 1.89205 1.90126 1.91638 2.15018 2.21661 1.95651 1.94816 1.88679 1.88358 1.89546 1.89180 -1.11709 3.04719 0.98461 1.13096 -0.98795 -3.05053 -3.13514 1.02913 -1.03345 1.12886 -3.02576 -0.99937 -1.14309 0.98547 3.01186 3.13537 -1.01925 1.00714 1.75629 -0.35253 -2.40198 -1.39419 2.78018 0.73073 3.13488 0.00611 0.00045 -3.12833 0.00939 -3.13303 -3.13970 0.00106 -0.00179 3.12700 0.00245 3.14004 -3.09709 0.04551 0.04692 -3.09366 -3.07461 -0.99669 1.09887 -1.00687 1.07105 -3.11658 1.14539 -3.05989 -0.96433 -3.14074 -1.05887 1.06058 1.07672 -3.12460 -1.00514 -1.07543 1.00644 3.12589 -1.01559 1.09993 -3.10419 2.14032 -2.02733 0.05173 -0.00221 -3.13961 3.13853 0.00113 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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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-0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 2.79714 2.79793 3.43737 3.43161 2.33951 2.34905 2.77116 2.58000 2.63194 2.52650 2.55951 2.66487 2.89783 2.06407 2.06205 2.05928 2.05597 2.88619 2.06538 2.06537 2.81846 2.61020 2.06465 2.06425 2.06434 2.04065 2.06781 2.06950 2.05984 2.06200 1.88529 1.90162 1.88385 1.90131 1.81367 2.19138 2.25223 1.83955 1.85245 2.15783 2.04431 2.08105 1.91059 1.86844 1.87295 1.95189 1.93537 1.92166 1.94470 1.87272 1.89832 1.92500 1.92443 1.89728 1.92985 1.85349 1.85323 1.95827 1.95813 1.90504 1.95474 2.16545 2.16292 2.19574 1.86166 2.22579 1.89936 1.93883 1.93904 1.89215 1.89205 1.90126 1.91638 2.15018 2.21661 1.95651 1.94816 1.88679 1.88358 1.89546 1.89180 -1.11707 3.04720 0.98462 1.13097 -0.98794 -3.05052 -3.13513 1.02914 -1.03344 1.12887 -3.02576 -0.99936 -1.14309 0.98548 3.01187 3.13538 -1.01925 1.00715 1.75629 -0.35252 -2.40197 -1.39419 2.78018 0.73073 3.13488 0.00611 0.00045 -3.12833 0.00940 -3.13303 -3.13969 0.00106 -0.00179 3.12700 0.00245 3.14004 -3.09710 0.04551 0.04691 -3.09367 -3.07461 -0.99670 1.09886 -1.00687 1.07104 -3.11658 1.14538 -3.05989 -0.96433 -3.14074 -1.05887 1.06058 1.07673 -3.12459 -1.00514 -1.07542 1.00644 3.12590 -1.01559 1.09994 -3.10419 2.14033 -2.02733 0.05173 -0.00221 -3.13961 3.13853 0.00113 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000044 0.000011 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.055884e-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 R26 R27 R28 R29 1 1 1 1 4 5 6 6 6 7 7 8 9 9 9 10 10 11 11 11 12 13 14 14 14 15 16 16 16 2 3 9 11 8 8 10 12 13 12 15 13 10 17 18 19 20 14 21 22 16 15 23 24 25 26 27 28 29 1.4802 1.4806 1.819 1.8159 1.238 1.2431 1.4664 1.3653 1.3928 1.337 1.3544 1.4102 1.5335 1.0923 1.0912 1.0897 1.088 1.5273 1.093 1.0929 1.4915 1.3813 1.0926 1.0924 1.0924 1.0799 1.0942 1.0951 1.09 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 9 10 10 12 12 4 4 5 1 1 1 10 10 17 6 6 6 9 9 19 1 1 1 14 14 21 6 6 7 6 6 8 11 11 11 23 23 24 7 7 13 12 12 12 27 27 28 1 1 1 1 1 1 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 3 9 11 9 11 11 12 13 13 15 5 13 13 10 17 18 17 18 18 9 19 20 19 20 20 14 21 22 21 22 22 7 16 16 8 15 15 23 24 25 24 25 25 13 26 26 27 28 29 28 29 29 118.144 108.0195 108.9547 107.9365 108.9367 103.9156 125.5571 129.0432 105.3982 106.1375 123.6343 117.1301 119.2355 109.4686 107.054 107.3123 111.8352 110.8886 110.1032 111.4228 107.2988 108.7658 110.2944 110.2614 108.7062 110.5721 106.1969 106.1824 112.2008 112.1928 109.1505 111.9981 124.0714 123.9261 125.8064 106.6655 127.5281 108.8251 111.0865 111.099 108.4124 108.4063 108.9341 109.8005 123.1965 127.0026 112.0996 111.6216 108.1048 107.9212 108.6016 108.3919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 3 11 11 11 2 2 2 3 3 3 9 9 9 12 12 12 13 13 13 10 10 13 13 10 10 12 12 15 15 12 12 4 4 5 5 1 1 1 17 17 17 18 18 18 1 1 1 21 21 21 22 22 22 6 6 6 7 7 7 6 6 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 12 12 15 15 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 15 15 15 10 17 18 10 17 18 10 17 18 14 21 22 14 21 22 14 21 22 9 19 20 9 19 20 7 16 7 16 8 15 8 15 6 16 13 26 6 15 6 15 6 19 20 6 19 20 6 19 20 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 7 26 7 -64.0043 174.5911 56.4139 64.7993 -56.6053 -174.7824 -179.6306 58.9648 -59.2123 64.679 -173.3634 -57.2598 -65.4944 56.4632 172.5668 179.6436 -58.3988 57.7048 100.6278 -20.1983 -137.6232 -79.8813 159.2926 41.8677 179.6156 0.35 0.0257 -179.2398 0.5382 -179.5096 -179.8913 0.0608 -0.1028 179.164 0.1405 179.9111 -177.45 2.6078 2.6883 -177.2539 -176.162 -57.1063 62.9604 -57.6892 61.3665 -178.5668 65.6258 -175.3186 -55.2519 -179.9511 -60.6689 60.7667 61.6917 -179.0261 -57.5905 -61.6173 57.6649 179.1004 -58.1892 63.0215 -177.857 122.6315 -116.1577 2.9638 -0.1265 -179.8861 179.8245 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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2.188203 7.005663 6.682643 3.216314 2.684149 4.911887 4.593521 1.781241 0.000000 3.717009 4.200577 4.206935 9.089839 7.184532 7.485022 9.369292 8.090601 5.007004 6.341134 2.145519 8.308753 8.210575 1.092564 9.316704 8.308507 5.060266 5.063174 6.533103 6.562507 2.521504 2.520909 0.000000 2.962602 2.881283 3.589649 8.467217 6.382386 6.942718 9.037453 7.430728 4.561164 5.635446 2.174021 7.920385 7.666925 1.092354 8.902408 7.998022 4.970403 4.640102 5.824520 5.597033 3.093451 2.530432 1.772247 0.000000 2.963676 3.579055 2.891804 9.089319 7.081972 6.927891 8.848388 7.961716 4.566164 5.643126 2.174214 7.649617 7.884150 1.092403 8.975388 7.417063 4.645119 4.976603 5.564416 5.886396 2.530322 3.093536 1.772217 1.777915 0.000000 7.128094 7.457105 7.726410 2.732438 4.120316 3.276136 2.145271 2.901507 5.371953 4.682723 8.067408 3.186960 2.206669 9.534694 1.079864 4.577819 5.451275 5.172733 5.311063 4.958062 7.976832 7.784902 10.164640 9.775630 9.929483 0.000000 4.518174 5.604154 4.092298 6.318222 5.525721 2.866412 3.238898 5.300102 3.447953 3.044734 5.557870 2.156342 4.085947 6.747449 4.221383 1.094240 2.885519 4.315342 2.545753 4.065305 5.108098 6.025216 7.476297 7.324403 6.592827 5.224036 0.000000 5.097539 5.829642 4.601298 6.297006 5.568214 2.888879 3.199808 5.306220 4.160416 3.103757 6.527143 2.151154 4.083510 7.614068 4.190615 1.095130 4.029307 5.021305 2.366986 3.808779 6.316712 6.987505 8.488794 7.995386 7.418407 5.183974 1.770352 0.000000 6.125262 7.045992 5.748554 6.469824 6.206502 3.380597 2.578025 5.663859 4.871055 4.109118 7.253560 2.103098 4.276159 8.484567 3.881465 1.090022 4.424945 5.587321 3.681458 4.977996 6.827667 7.626240 9.222521 9.011892 8.349030 4.717907 1.773823 1.772210 0.000000 0.8173704 0.2665748 0.2174237 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 16 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004263997 0.001431729 -0.019292362 0.001154428 0.023724365 0.019947252 0.006155759 -0.023582201 0.020408573 0.014170720 -0.028764232 0.004968847 -0.022119089 -0.008807451 -0.010540460 0.038265773 -0.002573279 0.012639103 -0.016975424 0.020522371 -0.006028281 0.001866886 0.043459612 0.001733377 -0.020846196 0.003531675 -0.017448058 0.009626398 -0.021699108 0.027927835 0.002581192 0.000154023 -0.018449467 0.012772068 0.001357494 0.003503488 -0.012881073 0.001300936 -0.005677663 0.011319198 0.001189900 0.007914109 -0.025017887 -0.006741480 -0.008946709 0.000780429 -0.011398752 -0.000504155 0.000141264 0.000645102 0.000998609 0.000621877 0.000286578 0.001329464 -0.000923566 -0.001549430 -0.005039614 -0.001392688 0.002784701 -0.010529690 -0.002302084 0.000599775 0.000062626 -0.002225160 -0.000998079 0.000104811 -0.002266703 -0.000244966 0.000205476 -0.000164885 -0.000243263 -0.001178733 -0.000219403 0.000243791 -0.001209131 0.001052738 0.001930728 0.000506437 0.000944427 -0.000401403 0.001985488 0.002218305 -0.000381798 0.000208703 -0.000601300 0.004222661 0.000400125 0.043459612 0.011970838 4 -1175.90305235 PT20427.200S 2021-11-12T06:23:20.000 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 S O O O O N N N C C C C C C C C H H H H H H H H H H H H H 1.103900 -0.564280 -0.565110 -0.434359 -0.437809 -0.495557 -0.508265 0.283476 -0.395668 -0.077664 -0.382288 0.498886 0.549939 -0.342214 0.058465 -0.396854 0.184742 0.187847 0.156258 0.186706 0.173906 0.174175 0.140583 0.137812 0.137618 0.145741 0.157007 0.166160 0.156848 -0.00000 -14.58620 -14.42960 -14.34286 -10.28191 -10.27953 -10.26078 -10.24133 -10.23738 -10.23213 -10.20436 -10.19621 -8.12873 -6.09307 -6.09225 -6.09153 -1.23142 -1.10264 -1.05737 -1.05095 -0.99845 -0.92057 -0.84354 -0.81832 -0.79647 -0.76547 -0.71866 -0.68261 -0.66085 -0.61855 -0.59221 -0.58245 -0.56522 -0.54532 -0.52573 -0.51369 -0.50591 -0.49684 -0.48938 -0.47938 -0.46744 -0.45571 -0.44301 -0.42924 -0.42551 -0.41021 -0.40514 -0.39885 -0.39514 -0.39424 -0.37391 -0.33436 -0.32696 -0.32187 -0.31877 -0.31059 -0.30447 -0.30341 -0.29383 -0.29091 -0.25885 -0.09544 0.00999 0.04033 0.05523 0.06348 0.08135 0.08349 0.09072 0.10180 0.11389 0.12623 0.12858 0.13388 0.14440 0.15162 0.15895 0.16902 0.17333 0.17486 0.18123 0.19252 0.19500 0.20297 0.21677 0.23699 0.24299 0.24795 0.27669 0.29910 0.35717 0.36461 0.37873 0.42062 0.42874 0.43653 0.45688 0.47693 0.48445 0.49834 0.50525 0.51035 0.52163 0.53183 0.53786 0.55251 0.56352 0.57080 0.57900 0.58666 0.61783 0.63110 0.63707 0.64790 0.65864 0.68202 0.68451 0.70443 0.73592 0.74139 0.75866 0.76121 0.76977 0.77801 0.78233 0.79029 0.79513 0.80282 0.81413 0.81770 0.83246 0.83698 0.85332 0.85842 0.86147 0.87071 0.88651 0.89141 0.89898 0.90208 0.91872 0.93284 0.94146 0.94799 0.95776 0.96617 0.97090 0.99396 1.00816 1.01033 1.02224 1.03972 1.04880 1.07130 1.08396 1.12265 1.15344 1.16677 1.17166 1.19149 1.19816 1.21323 1.23112 1.24799 1.27812 1.27964 1.30858 1.32527 1.33415 1.33785 1.34489 1.37328 1.39313 1.40949 1.42654 1.50623 1.51166 1.54183 1.55081 1.57330 1.59987 1.60893 1.63924 1.65389 1.66794 1.67762 1.69998 1.71315 1.73764 1.74723 1.77650 1.78723 1.79856 1.80178 1.80699 1.81302 1.83244 1.84365 1.85228 1.86548 1.87730 1.89458 1.89512 1.91381 1.93548 1.94400 1.96057 1.97946 2.00321 2.02054 2.02458 2.03649 2.03789 2.04923 2.05371 2.05763 2.08314 2.09474 2.10338 2.10500 2.10833 2.11478 2.12755 2.13671 2.14451 2.16635 2.18435 2.20956 2.21455 2.22386 2.25113 2.26232 2.27701 2.31480 2.33490 2.33742 2.34026 2.37234 2.39058 2.42806 2.43252 2.45021 2.46589 2.50327 2.51996 2.54852 2.56040 2.57637 2.59313 2.62222 2.64281 2.64705 2.65701 2.66174 2.67532 2.69072 2.70942 2.71507 2.72584 2.73969 2.79503 2.79597 2.80375 2.82393 2.84245 2.85376 2.86119 2.87721 2.88321 2.90362 2.90994 2.92899 3.03997 3.09516 3.13934 3.18176 3.21077 3.25629 3.26440 3.29550 3.37104 3.37920 3.39677 3.41938 3.44732 3.45054 3.49561 3.51271 3.53086 3.71149 3.87998 3.91367 3.93937 4.01993 4.04048 4.08015 4.20899 4.26263 4.31281 4.33777 4.38328 4.55313 4.56619 4.59917 4.69706 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 S O O O O N N N C C C C C C C C H H H H H H H H H H H H H 1.105040 -0.578734 -0.579167 -0.435617 -0.447968 -0.502217 -0.513567 0.335522 -0.400735 -0.063351 -0.381181 0.485037 0.499813 -0.339187 0.079469 -0.395507 0.187877 0.191048 0.165565 0.179899 0.178125 0.178331 0.142800 0.141188 0.140927 0.148448 0.159333 0.162704 0.156103 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0058 -4.2552 -4.2758 6.3571 -107.1492 -112.2140 -97.5555 6.2394 -20.3010 -2.7434 -1.5096 -6.5744 8.0841 6.2394 -20.3010 -2.7434 -20.9242 -26.2282 1.1997 -18.5345 29.3959 -55.5373 -31.2787 7.6421 3.0600 0.8797 -4410.0573 -1373.0872 -343.6786 -17.3675 -205.4357 67.9461 40.5660 -17.7073 39.6355 -1157.3166 -816.1080 -278.0724 3.3625 -43.2647 -15.6539 0 -1175.9030524 3.804E-9 6.969E-7 -1.1223769,-4.8879222,6.0102991,4.6388501,-15.0932704,-2.0396875 C01 [X(C8H13N3O4S1)] 0.7891542 -1.6741258 -1.6822335 0.000000544 0.000000121 -0.000000859 0.000000009 0.000000125 -0.000000623 0.000000403 0.000000534 -0.000000962 -0.000000172 -0.000000537 0.000001355 -0.000000215 -0.000000158 0.000000578 0.000000130 -0.000000137 0.000000405 0.000000251 -0.000000570 0.000001357 -0.000000827 -0.000000532 0.000000939 -0.000000234 0.000000181 -0.000000499 0.000000434 0.000000183 0.000000013 -0.000000466 0.000000586 -0.000000991 0.000000004 -0.000000387 0.000000885 0.000000422 -0.000000345 0.000001144 -0.000000695 0.000000563 -0.000001727 -0.000000365 -0.000000327 0.000001253 0.000000650 -0.000000210 0.000000642 -0.000000264 -0.000000122 0.000000197 -0.000000338 0.000000098 0.000000014 0.000000604 -0.000000157 0.000000132 0.000000422 -0.000000299 0.000000470 -0.000000577 0.000000542 -0.000001067 -0.000000664 0.000000439 -0.000000908 -0.000000619 0.000000850 -0.000001721 -0.000000097 0.000000690 -0.000001556 0.000000037 0.000000743 -0.000001717 -0.000000279 -0.000000866 0.000001777 0.000000380 -0.000000145 0.000000168 0.000000878 -0.000000413 0.000000478 0.000000644 -0.000000450 0.000000822 234.16829999999987 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;6;7;8;2;3;4;5;1;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7755,-.0998,.2323;2.8791,1.0633,1.142;3.099,-1.4398,.7725;-2.8799,2.5794,-.4317;-.8148,2.2522,.2096;-1.2789,-.5423,.239;-3.1849,-1.5369,-.391;-1.941,1.8375,-.1143;1.0787,-.1538,-.4209;.0956,-.4005,.7299;3.7991,.2067,-1.2359;-1.9406,-1.7232,.0611;-2.1849,.4486,-.1312;5.2753,.29,-.8531;-3.3452,-.1973,-.5109;-1.3526,-3.0626,.3526;1.0461,-.9556,-1.1619;.8842,.8074,-.8994;.3496,-1.3222,1.2529;.1308,.424,1.4388;3.5972,-.6168,-1.9256;3.4329,1.1389,-1.6734;5.8635,.4753,-1.755;5.4537,1.1075,-.1508;5.6184,-.6447,-.4036;-4.2593,.2599,-.8595;-.4377,-3.2439,-.2195;-1.1135,-3.1757,1.4153;-2.0875,-3.8211,.0828; 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 0 0 0 0 0 234.16829999999987 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;6;7;8;2;3;4;5;1;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nS0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7755,-.0998,.2324;2.8791,1.0633,1.142;3.099,-1.4398,.7725;-2.8799,2.5794,-.4317;-.8148,2.2522,.2096;-1.2789,-.5423,.239;-3.1849,-1.5369,-.391;-1.941,1.8375,-.1143;1.0787,-.1538,-.4209;.0956,-.4005,.7299;3.7991,.2067,-1.2359;-1.9406,-1.7232,.0611;-2.1849,.4486,-.1312;5.2753,.29,-.8531;-3.3452,-.1973,-.5109;-1.3526,-3.0626,.3526;1.0461,-.9556,-1.1619;.8842,.8074,-.8994;.3496,-1.3222,1.2529;.1308,.424,1.4388;3.5972,-.6168,-1.9256;3.4329,1.1389,-1.6734;5.8635,.4753,-1.755;5.4537,1.1075,-.1508;5.6184,-.6447,-.4036;-4.2593,.2599,-.8595;-.4377,-3.2439,-.2195;-1.1135,-3.1757,1.4153;-2.0875,-3.8211,.0828; NEW-compound opt 6-31G** Redundant internal coordinates found in file. (old form). Charge = 0 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 R26 R27 R28 R29 1 1 1 1 4 5 6 6 6 7 7 8 9 9 9 10 10 11 11 11 12 13 14 14 14 15 16 16 16 2 3 9 11 8 8 10 12 13 12 15 13 10 17 18 19 20 14 21 22 16 15 23 24 25 26 27 28 29 1.4802 1.4806 1.819 1.8159 1.238 1.2431 1.4664 1.3653 1.3928 1.337 1.3544 1.4102 1.5335 1.0923 1.0912 1.0897 1.088 1.5273 1.093 1.0929 1.4915 1.3813 1.0926 1.0924 1.0924 1.0799 1.0942 1.0951 1.09 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 9 10 10 12 12 4 4 5 1 1 1 10 10 17 6 6 6 9 9 19 1 1 1 14 14 21 6 6 7 6 6 8 11 11 11 23 23 24 7 7 13 12 12 12 27 27 28 1 1 1 1 1 1 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 3 9 11 9 11 11 12 13 13 15 5 13 13 10 17 18 17 18 18 9 19 20 19 20 20 14 21 22 21 22 22 7 16 16 8 15 15 23 24 25 24 25 25 13 26 26 27 28 29 28 29 29 118.144 108.0195 108.9547 107.9365 108.9367 103.9156 125.5571 129.0432 105.3982 106.1375 123.6343 117.1301 119.2355 109.4686 107.054 107.3123 111.8352 110.8886 110.1032 111.4228 107.2988 108.7658 110.2944 110.2614 108.7062 110.5721 106.1969 106.1824 112.2008 112.1928 109.1505 111.9981 124.0714 123.9261 125.8064 106.6655 127.5281 108.8251 111.0865 111.099 108.4124 108.4063 108.9341 109.8005 123.1965 127.0026 112.0996 111.6216 108.1048 107.9212 108.6016 108.3919 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 3 11 11 11 2 2 2 3 3 3 9 9 9 12 12 12 13 13 13 10 10 13 13 10 10 12 12 15 15 12 12 4 4 5 5 1 1 1 17 17 17 18 18 18 1 1 1 21 21 21 22 22 22 6 6 6 7 7 7 6 6 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 13 13 13 13 12 12 15 15 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 15 15 15 15 10 17 18 10 17 18 10 17 18 14 21 22 14 21 22 14 21 22 9 19 20 9 19 20 7 16 7 16 8 15 8 15 6 16 13 26 6 15 6 15 6 19 20 6 19 20 6 19 20 23 24 25 23 24 25 23 24 25 27 28 29 27 28 29 7 26 7 26 -64.0043 174.5911 56.4139 64.7993 -56.6053 -174.7824 -179.6306 58.9648 -59.2123 64.679 -173.3634 -57.2598 -65.4944 56.4632 172.5668 179.6436 -58.3988 57.7048 100.6278 -20.1983 -137.6232 -79.8813 159.2926 41.8677 179.6156 0.35 0.0257 -179.2398 0.5382 -179.5096 -179.8913 0.0608 -0.1028 179.164 0.1405 179.9111 -177.45 2.6078 2.6883 -177.2539 -176.162 -57.1063 62.9604 -57.6892 61.3665 -178.5668 65.6258 -175.3186 -55.2519 -179.9511 -60.6689 60.7667 61.6917 -179.0261 -57.5905 -61.6173 57.6649 179.1004 -58.1892 63.0215 -177.857 122.6315 -116.1577 2.9638 -0.1265 -179.8861 179.8245 0.0649 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00101 0.00130 0.00169 0.00207 0.00220 0.00380 0.00627 0.00997 0.01422 0.01768 0.02370 0.03206 0.03267 0.03657 0.03711 0.04115 0.04436 0.04537 0.04593 0.05123 0.05534 0.05693 0.05738 0.06104 0.06425 0.06761 0.08277 0.08765 0.09179 0.10797 0.11112 0.11948 0.12362 0.12455 0.12837 0.12862 0.13359 0.14133 0.14463 0.14848 0.15622 0.16490 0.16988 0.18009 0.18648 0.19051 0.19356 0.20821 0.21225 0.23590 0.24584 0.25220 0.27755 0.28262 0.30346 0.31508 0.32912 0.33719 0.33929 0.34238 0.34364 0.34458 0.34480 0.34575 0.34693 0.35027 0.35134 0.35365 0.35433 0.36099 0.37521 0.38842 0.40830 0.44324 0.46188 0.53045 0.55228 0.55375 0.55633 0.57161 0.73257 Angle between quadratic step and forces= 73.77 degrees. 1 2 0.00006288 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 R26 R27 R28 R29 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 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 2.79714 2.79793 3.43737 3.43161 2.33951 2.34905 2.77116 2.58000 2.63194 2.52650 2.55951 2.66487 2.89783 2.06407 2.06205 2.05928 2.05597 2.88619 2.06538 2.06537 2.81846 2.61020 2.06465 2.06425 2.06434 2.04065 2.06781 2.06950 2.05984 2.06200 1.88530 1.90162 1.88385 1.90130 1.81367 2.19138 2.25223 1.83955 1.85245 2.15783 2.04431 2.08105 1.91059 1.86844 1.87295 1.95189 1.93537 1.92166 1.94470 1.87272 1.89832 1.92500 1.92443 1.89728 1.92985 1.85349 1.85323 1.95827 1.95813 1.90504 1.95474 2.16545 2.16292 2.19574 1.86166 2.22579 1.89936 1.93883 1.93904 1.89215 1.89205 1.90126 1.91638 2.15018 2.21661 1.95651 1.94816 1.88679 1.88358 1.89546 1.89180 -1.11709 3.04719 0.98461 1.13096 -0.98795 -3.05053 -3.13514 1.02913 -1.03345 1.12886 -3.02576 -0.99937 -1.14309 0.98547 3.01186 3.13537 -1.01925 1.00714 1.75629 -0.35253 -2.40198 -1.39419 2.78018 0.73073 3.13488 0.00611 0.00045 -3.12833 0.00939 -3.13303 -3.13970 0.00106 -0.00179 3.12700 0.00245 3.14004 -3.09709 0.04551 0.04692 -3.09366 -3.07461 -0.99669 1.09887 -1.00687 1.07105 -3.11658 1.14539 -3.05989 -0.96433 -3.14074 -1.05887 1.06058 1.07672 -3.12460 -1.00514 -1.07543 1.00644 3.12589 -1.01559 1.09993 -3.10419 2.14032 -2.02733 0.05173 -0.00221 -3.13961 3.13853 0.00113 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -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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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00009 0.00009 0.00009 0.00008 0.00009 0.00008 0.00009 0.00009 0.00009 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00004 0.00004 0.00004 0.00001 0.00001 0.00001 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 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00009 0.00009 0.00009 0.00008 0.00009 0.00008 0.00009 0.00009 0.00009 0.00005 0.00005 0.00005 0.00005 0.00005 0.00005 0.00004 0.00004 0.00004 0.00001 0.00001 0.00001 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 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 2.79714 2.79793 3.43737 3.43161 2.33951 2.34905 2.77116 2.58000 2.63194 2.52650 2.55951 2.66487 2.89783 2.06407 2.06205 2.05928 2.05597 2.88619 2.06538 2.06537 2.81846 2.61020 2.06465 2.06425 2.06434 2.04065 2.06781 2.06950 2.05984 2.06200 1.88529 1.90162 1.88385 1.90130 1.81367 2.19138 2.25223 1.83955 1.85245 2.15783 2.04431 2.08105 1.91059 1.86844 1.87296 1.95189 1.93537 1.92167 1.94469 1.87271 1.89832 1.92500 1.92443 1.89728 1.92985 1.85349 1.85323 1.95827 1.95813 1.90504 1.95474 2.16545 2.16292 2.19574 1.86166 2.22579 1.89936 1.93883 1.93904 1.89215 1.89205 1.90126 1.91638 2.15018 2.21662 1.95651 1.94816 1.88679 1.88358 1.89546 1.89179 -1.11700 3.04728 0.98469 1.13105 -0.98786 -3.05044 -3.13506 1.02922 -1.03336 1.12891 -3.02572 -0.99933 -1.14305 0.98551 3.01190 3.13542 -1.01921 1.00718 1.75629 -0.35252 -2.40197 -1.39419 2.78019 0.73074 3.13488 0.00610 0.00045 -3.12833 0.00940 -3.13303 -3.13970 0.00106 -0.00179 3.12700 0.00245 3.14004 -3.09710 0.04551 0.04691 -3.09367 -3.07459 -0.99668 1.09888 -1.00686 1.07105 -3.11657 1.14540 -3.05988 -0.96432 -3.14073 -1.05886 1.06059 1.07673 -3.12459 -1.00514 -1.07542 1.00645 3.12590 -1.01559 1.09994 -3.10418 2.14033 -2.02733 0.05173 -0.00221 -3.13961 3.13853 0.00113 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000274 0.000063 0.000015 0.000010 0.000060 0.000040 YES YES NO NO -5.381330e-11 6-31G(d,p) (6D, 7F) 29 29 29 1.00e+00 60 F 0.000000 1.480185 0.000000 1.480603 2.539805 0.000000 6.293009 6.159606 7.304212 0.000000 4.292182 3.990991 5.409848 2.186936 0.000000 4.078458 4.547783 4.500701 3.571848 2.832967 0.000000 6.162793 6.773708 6.391463 4.127788 4.509476 2.240291 0.000000 5.110605 5.040930 6.076920 1.238016 1.243064 2.495309 3.606956 0.000000 1.818976 2.676821 2.675754 4.810504 3.126035 2.478835 4.482429 3.630128 0.000000 2.742172 3.171795 3.178403 4.368406 2.852507 1.466433 3.648232 3.141530 1.533465 0.000000 1.815929 2.689744 2.689768 7.133431 5.250017 5.340673 7.247823 6.071799 2.862695 4.236619 0.000000 4.990582 5.671169 5.097428 4.431450 4.134431 1.365277 1.336964 3.565004 3.436754 2.518509 6.192812 0.000000 5.003781 5.257618 5.683514 2.261319 2.290443 1.392765 2.238265 1.410190 3.331309 2.581328 6.089912 2.193987 0.000000 2.753067 3.212523 3.220424 8.480946 6.486137 6.696515 8.667573 7.417281 4.242111 5.460020 1.527304 7.547048 7.496710 0.000000 6.166432 6.562275 6.687239 2.816585 3.594775 2.225101 1.354435 2.503909 4.425050 3.663387 7.192404 2.151415 1.381258 8.641094 0.000000 5.082699 5.962671 4.756760 5.897403 5.343843 2.523880 2.497552 4.957260 3.869164 3.053887 6.304921 1.491463 3.640755 7.524840 3.595213 0.000000 2.380557 3.569832 2.861979 5.333179 3.954028 2.745755 4.339830 4.221557 1.092261 2.188721 2.989196 3.317456 3.670610 4.419608 4.503632 3.533751 0.000000 2.383417 2.865727 3.570791 4.186553 2.490857 2.792248 4.723542 3.107950 1.091191 2.176110 2.995140 3.912264 3.184016 4.421741 4.364452 4.641912 1.789707 0.000000 2.901828 3.478663 2.793540 5.337587 3.901383 2.070814 3.904007 4.135162 2.167533 1.089722 4.520050 2.612693 3.387500 5.594372 4.245961 2.595602 2.539901 3.074614 0.000000 2.953653 2.837215 3.567652 4.148323 2.397379 2.088208 4.264644 2.949973 2.165807 1.087971 4.545087 3.286228 2.797842 5.633531 4.033645 3.941664 3.082995 2.486303 1.769646 0.000000 2.366301 3.570521 2.864517 7.375633 5.679491 5.335493 7.014196 6.322654 2.970094 4.399934 1.092954 5.986500 6.147122 2.188307 7.097503 5.972695 2.684388 3.231350 4.598645 4.941492 0.000000 2.366093 2.870368 3.569824 6.593017 4.777926 5.355787 7.252544 5.638927 2.963446 4.391211 1.092946 6.330391 5.866313 2.188203 7.005663 6.682643 3.216314 2.684149 4.911887 4.593521 1.781241 0.000000 3.717009 4.200577 4.206935 9.089839 7.184532 7.485022 9.369292 8.090601 5.007004 6.341134 2.145519 8.308753 8.210575 1.092564 9.316704 8.308507 5.060266 5.063174 6.533103 6.562507 2.521504 2.520909 0.000000 2.962602 2.881283 3.589649 8.467217 6.382386 6.942718 9.037453 7.430728 4.561164 5.635446 2.174021 7.920385 7.666925 1.092354 8.902408 7.998022 4.970403 4.640102 5.824520 5.597033 3.093451 2.530432 1.772247 0.000000 2.963676 3.579055 2.891804 9.089319 7.081972 6.927891 8.848388 7.961716 4.566164 5.643126 2.174214 7.649617 7.884150 1.092403 8.975388 7.417063 4.645119 4.976603 5.564416 5.886396 2.530322 3.093536 1.772217 1.777915 0.000000 7.128094 7.457105 7.726410 2.732438 4.120316 3.276136 2.145271 2.901507 5.371953 4.682723 8.067408 3.186960 2.206669 9.534694 1.079864 4.577819 5.451275 5.172733 5.311063 4.958062 7.976832 7.784902 10.164640 9.775630 9.929483 0.000000 4.518174 5.604154 4.092298 6.318222 5.525721 2.866412 3.238898 5.300102 3.447953 3.044734 5.557870 2.156342 4.085947 6.747449 4.221383 1.094240 2.885519 4.315342 2.545753 4.065305 5.108098 6.025216 7.476297 7.324403 6.592827 5.224036 0.000000 5.097539 5.829642 4.601298 6.297006 5.568214 2.888879 3.199808 5.306220 4.160416 3.103757 6.527143 2.151154 4.083510 7.614068 4.190615 1.095130 4.029307 5.021305 2.366986 3.808779 6.316712 6.987505 8.488794 7.995386 7.418407 5.183974 1.770352 0.000000 6.125262 7.045992 5.748554 6.469824 6.206502 3.380597 2.578025 5.663859 4.871055 4.109118 7.253560 2.103098 4.276159 8.484567 3.881465 1.090022 4.424945 5.587321 3.681458 4.977996 6.827667 7.626240 9.222521 9.011892 8.349030 4.717907 1.773823 1.772210 0.000000 0.8173704 0.2665748 0.2174237 1 -1175.90305235 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111 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=1201633047. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.76D-14 1.11D-09 XBig12= 2.14D+02 1.05D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.76D-14 1.11D-09 XBig12= 8.47D+01 4.35D+00. 87 vectors produced by pass 2 Test12= 1.76D-14 1.11D-09 XBig12= 4.97D-01 9.72D-02. 87 vectors produced by pass 3 Test12= 1.76D-14 1.11D-09 XBig12= 1.96D-03 5.80D-03. 87 vectors produced by pass 4 Test12= 1.76D-14 1.11D-09 XBig12= 4.98D-06 2.13D-04. 63 vectors produced by pass 5 Test12= 1.76D-14 1.11D-09 XBig12= 5.80D-09 8.75D-06. 19 vectors produced by pass 6 Test12= 1.76D-14 1.11D-09 XBig12= 5.27D-12 2.51D-07. 3 vectors produced by pass 7 Test12= 1.76D-14 1.11D-09 XBig12= 3.90D-15 9.43D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 520 with 90 vectors. Isotropic polarizability for W= 0.000000 176.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT8032.800S 2021-11-12T06:26:11.000 -14.58620 -14.42960 -14.34286 -10.28191 -10.27953 -10.26078 -10.24133 -10.23738 -10.23213 -10.20436 -10.19621 -8.12873 -6.09307 -6.09225 -6.09154 -1.23142 -1.10264 -1.05737 -1.05095 -0.99845 -0.92057 -0.84354 -0.81832 -0.79647 -0.76547 -0.71866 -0.68261 -0.66085 -0.61855 -0.59221 -0.58245 -0.56522 -0.54532 -0.52573 -0.51369 -0.50591 -0.49684 -0.48938 -0.47938 -0.46744 -0.45571 -0.44301 -0.42924 -0.42551 -0.41021 -0.40514 -0.39885 -0.39514 -0.39424 -0.37391 -0.33436 -0.32696 -0.32187 -0.31877 -0.31059 -0.30447 -0.30341 -0.29383 -0.29091 -0.25885 -0.09544 0.00999 0.04033 0.05523 0.06348 0.08135 0.08349 0.09072 0.10180 0.11389 0.12623 0.12858 0.13388 0.14440 0.15162 0.15895 0.16902 0.17333 0.17486 0.18123 0.19252 0.19500 0.20297 0.21677 0.23699 0.24299 0.24795 0.27669 0.29910 0.35717 0.36461 0.37873 0.42062 0.42874 0.43653 0.45688 0.47693 0.48445 0.49834 0.50525 0.51035 0.52163 0.53183 0.53786 0.55251 0.56352 0.57080 0.57900 0.58666 0.61783 0.63110 0.63707 0.64790 0.65864 0.68202 0.68451 0.70443 0.73592 0.74139 0.75866 0.76121 0.76977 0.77801 0.78233 0.79029 0.79513 0.80282 0.81413 0.81770 0.83246 0.83698 0.85332 0.85842 0.86147 0.87071 0.88651 0.89141 0.89898 0.90208 0.91872 0.93284 0.94146 0.94799 0.95776 0.96617 0.97090 0.99396 1.00816 1.01033 1.02224 1.03972 1.04880 1.07130 1.08396 1.12265 1.15344 1.16677 1.17166 1.19149 1.19816 1.21323 1.23112 1.24799 1.27812 1.27964 1.30858 1.32527 1.33415 1.33785 1.34489 1.37328 1.39313 1.40949 1.42654 1.50623 1.51166 1.54183 1.55081 1.57330 1.59987 1.60893 1.63924 1.65389 1.66794 1.67762 1.69998 1.71315 1.73764 1.74723 1.77650 1.78723 1.79856 1.80178 1.80699 1.81302 1.83244 1.84365 1.85228 1.86548 1.87730 1.89458 1.89512 1.91381 1.93548 1.94400 1.96057 1.97946 2.00321 2.02054 2.02458 2.03649 2.03789 2.04923 2.05371 2.05763 2.08314 2.09474 2.10338 2.10500 2.10833 2.11478 2.12755 2.13671 2.14451 2.16635 2.18435 2.20956 2.21455 2.22386 2.25113 2.26232 2.27701 2.31480 2.33490 2.33742 2.34026 2.37234 2.39058 2.42806 2.43252 2.45021 2.46589 2.50327 2.51996 2.54852 2.56040 2.57637 2.59313 2.62222 2.64281 2.64705 2.65701 2.66174 2.67532 2.69072 2.70942 2.71507 2.72584 2.73969 2.79503 2.79597 2.80375 2.82393 2.84245 2.85376 2.86119 2.87721 2.88321 2.90362 2.90994 2.92899 3.03997 3.09516 3.13934 3.18176 3.21077 3.25629 3.26440 3.29550 3.37104 3.37920 3.39677 3.41938 3.44732 3.45054 3.49561 3.51271 3.53086 3.71149 3.87998 3.91367 3.93937 4.01993 4.04048 4.08015 4.20899 4.26263 4.31281 4.33777 4.38328 4.55313 4.56619 4.59917 4.69706 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 S O O O O N N N C C C C C C C C H H H H H H H H H H H H H 1.105039 -0.578734 -0.579167 -0.435616 -0.447969 -0.502217 -0.513568 0.335523 -0.400734 -0.063351 -0.381182 0.485037 0.499814 -0.339187 0.079468 -0.395507 0.187877 0.191048 0.165565 0.179899 0.178125 0.178332 0.142800 0.141188 0.140927 0.148448 0.159333 0.162704 0.156103 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O O O N N N C C C C C C C C 1.105039 -0.578734 -0.579167 -0.435616 -0.447969 -0.502217 -0.513568 0.335523 -0.021809 0.282113 -0.024725 0.485037 0.499814 0.085729 0.227916 0.082633 0.00000 200.851 4.183 210.056 14.268 -5.073 119.445 233.879 8.660 268.189 27.532 -1.782 146.946 -7.6891 0.0014 0.0017 0.0025 5.8348 8.2726 23.3531 29.5671 49.9647 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.2884 29.2503 49.9568 65.8505 80.4415 107.3669 113.8031 137.5647 140.7975 190.5157 205.0203 229.0872 268.9806 289.2238 297.0155 323.0682 357.7477 364.2097 394.0369 435.0568 466.8389 534.3278 576.2347 608.8791 659.6785 689.0005 706.1786 745.6686 750.9017 775.9465 793.7224 806.3648 832.8958 893.5072 964.9452 982.3524 1005.5535 1030.3648 1046.3926 1062.2702 1071.0485 1074.4108 1106.0503 1181.7586 1210.3873 1219.6352 1248.0702 1281.8541 1287.7338 1303.4546 1320.0645 1324.7274 1392.4823 1407.5248 1408.5238 1415.9755 1428.6583 1459.7258 1463.8446 1467.7377 1486.5591 1491.0409 1493.5705 1507.9754 1510.8097 1511.5600 1553.5354 1582.1667 3057.5085 3068.5019 3086.4899 3098.1742 3117.8897 3129.3601 3142.2652 3147.2138 3158.7747 3167.8045 3168.9870 3192.0686 3282.6454 6.1269 4.6286 6.5283 2.6746 5.1428 4.2993 3.7736 1.4983 2.5569 5.0234 1.1648 6.1130 4.9399 2.7436 4.1562 2.4391 4.1565 2.9444 5.2232 7.2373 7.6557 5.1412 4.6623 4.4446 5.3237 4.6245 4.8906 5.1215 9.9642 1.2695 1.3129 3.1009 10.2448 1.4290 2.8343 1.8227 1.5245 3.4727 1.5289 1.5462 2.9108 1.5817 5.3239 2.0047 1.4893 4.5184 2.7269 1.3874 1.5290 4.6376 1.7092 1.3552 1.8817 2.2378 1.4205 1.2324 2.0879 1.1311 1.7334 1.1354 1.0722 1.3771 1.0358 1.0505 1.5597 6.5417 4.1117 8.4118 1.0394 1.0344 1.0579 1.0583 1.1009 1.0610 1.1067 1.1034 1.1068 1.1081 1.1004 1.1070 1.0984 0.0020 0.0023 0.0096 0.0068 0.0196 0.0292 0.0288 0.0167 0.0299 0.1074 0.0288 0.1890 0.2106 0.1352 0.2160 0.1500 0.3134 0.2301 0.4778 0.8071 0.9830 0.8648 0.9121 0.9708 1.3650 1.2935 1.4370 1.6778 3.3102 0.4504 0.4873 1.1880 4.1873 0.6722 1.5549 1.0364 0.9082 2.1722 0.9863 1.0280 1.9673 1.0758 3.8374 1.6495 1.2855 3.9600 2.5026 1.3432 1.4939 4.6423 1.7548 1.4012 2.1497 2.6121 1.6604 1.4558 2.5108 1.4200 2.1885 1.4411 1.3961 1.8039 1.3614 1.4074 2.0975 8.8062 5.8467 12.4064 5.7250 5.7385 5.9379 5.9850 6.3057 6.1217 6.4382 6.4393 6.5068 6.5517 6.5107 6.6455 6.9738 10.6753 2.0013 2.0637 0.2135 3.1715 2.0746 2.3427 0.5566 1.2968 13.7385 0.1227 18.1100 6.9815 0.5569 10.8942 4.0750 7.9748 1.9272 3.2933 3.9396 35.2124 82.0113 0.2297 7.9491 22.6872 3.7904 52.7358 60.8967 24.7408 6.8511 19.0680 5.7067 44.2177 8.0733 12.5120 12.2403 7.4975 56.4492 4.9526 12.2405 51.4955 7.4150 192.0471 60.9243 9.1572 287.7176 178.6990 28.8562 20.3360 394.8034 32.1221 11.0791 55.0364 238.5633 58.6483 12.4538 143.6974 65.5563 234.3193 30.3840 28.0376 28.3663 10.8933 11.2422 161.0211 230.0825 39.3440 297.5087 9.0932 19.5027 5.8144 2.8296 8.1577 6.1872 1.9577 12.3153 15.6536 0.7125 6.0471 0.0308 0.5032 -0.01 0.07 0.01 -0.02 0.24 -0.22 -0.03 0.17 0.27 0.02 0.01 0.16 0.03 -0.04 0.07 -0.00 -0.04 -0.03 -0.01 0.01 -0.07 0.02 -0.01 0.09 0.01 -0.06 -0.02 0.00 -0.07 -0.03 0.02 -0.22 -0.03 -0.01 -0.02 -0.09 0.00 -0.01 0.02 0.01 -0.11 -0.01 -0.00 0.02 0.00 -0.02 -0.04 -0.16 0.06 -0.09 0.01 -0.04 -0.08 -0.06 -0.01 -0.08 -0.04 0.01 -0.08 -0.01 0.06 -0.37 0.14 0.02 -0.32 -0.24 0.03 -0.30 -0.04 -0.02 0.04 -0.18 0.02 -0.01 0.20 -0.00 0.04 0.03 -0.03 -0.02 -0.17 -0.02 -0.10 -0.16 -0.03 -0.02 -0.19 -0.01 -0.02 -0.00 -0.13 0.01 -0.02 0.11 0.02 0.02 0.17 0.03 -0.03 0.15 -0.08 -0.02 -0.02 -0.05 0.01 -0.08 0.05 0.03 0.12 -0.02 -0.02 -0.01 -0.16 -0.01 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0.03 0.02 -0.00 -0.01 0.02 -0.00 -0.02 0.22 0.01 0.01 -0.00 -0.03 0.05 0.03 0.01 -0.05 0.04 -0.00 0.04 0.04 0.04 -0.00 0.06 0.04 -0.01 0.06 0.00 0.19 -0.34 0.13 -0.15 -0.32 -0.23 -0.03 0.13 -0.01 -0.22 0.41 -0.16 0.15 0.39 0.24 0.01 -0.02 -0.05 0.06 0.04 0.03 0.03 0.04 0.02 0.06 0.02 0.00 -0.02 0.04 -0.08 0.00 0.02 -0.06 -0.14 0.01 -0.07 0.09 -0.02 -0.19 -0.04 -0.03 0.21 0.01 -0.03 -0.04 -0.07 -0.00 0.16 0.02 -0.02 0.01 -0.00 0.13 -0.13 0.04 -0.05 -0.12 0.13 -0.01 0.02 -0.03 -0.02 0.05 0.00 -0.02 0.02 0.08 0.00 0.21 -0.05 -0.00 0.14 -0.02 -0.03 -0.01 -0.01 0.22 -0.23 -0.01 0.19 0.01 0.10 -0.11 -0.26 0.06 -0.14 -0.01 0.21 -0.04 0.03 0.18 -0.03 -0.05 0.20 -0.04 0.28 -0.01 0.03 0.19 0.02 0.02 0.29 -0.07 0.01 0.22 -0.09 -0.04 -0.12 0.10 -0.03 -0.04 -0.07 -0.02 0.07 -0.03 -0.01 -0.09 -0.13 0.00 -0.09 0.00 0.00 -0.06 -0.05 0.01 0.16 -0.02 0.02 0.09 0.01 0.02 0.03 0.07 -0.01 -0.11 -0.01 0.01 0.06 -0.02 -0.09 -0.10 0.03 0.02 -0.03 0.08 0.02 -0.00 0.02 0.01 0.03 0.04 0.01 -0.07 0.04 -0.03 0.15 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