Gaussian 16 05-May-2021 Gaussian 16 30-May-2019 EM64W-G16RevC.01 182.95279999999997 0 1 AuxInfo=1/0/N:17,21,27,10,8,11,5,1,4,6,2,3,16,25,15/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2/rA:30nC3C3C3C3C3C3HC3HC3C3HHHN2BCHHHCHHHNHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s8;s10;s8;s10;s11;s3s11;s2;s16;s17;s17;s17;s16;s21;s21;s21;s6;s25;s25;s27;s27;s27;/rC:-3.9802,.9953,-.1569;-2.6709,.5799,-.1955;-1.6418,1.5629,-.0396;-1.9977,2.9182,.1831;-3.3618,3.2925,.2269;-4.3489,2.3528,.0576;-4.7767,.2663,-.263;-.9495,3.8584,.323;-3.619,4.3363,.3817;.3475,3.4353,.2326;.5974,2.066,-.003;-1.1875,4.9036,.4934;1.1762,4.126,.3323;1.6224,1.7126,-.0846;-.3446,1.1639,-.1373;-2.3715,-.9649,-.3088;-1.331,-1.6776,.6243;-.4157,-1.8054,.0298;-1.0481,-1.1094,1.5122;-1.6584,-2.6831,.9105;-3.2231,-1.8273,-1.3148;-4.1219,-2.1555,-.7699;-3.5724,-1.2835,-2.1963;-2.7127,-2.7426,-1.628;-5.6956,2.7048,.1666;-5.8831,3.5655,.6547;-6.7968,2.2019,-.6673;-7.0976,1.2367,-.3168;-7.6251,2.8766,-.6092;-6.469,2.1262,-1.6831; NProcShared=10 Mem=30GB Chk=Quinoline_Me_6NHMe_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=10,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=10,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 Quinoline_Me_6NHMe_DZ Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 3 3 4 4 5 5 6 8 8 10 10 11 11 16 16 17 17 17 21 21 21 25 25 27 27 27 2 6 7 3 16 4 15 5 8 6 9 25 10 12 11 13 14 15 17 21 18 19 20 22 23 24 26 27 28 29 30 1.3741 1.4229 1.085 1.4316 1.5776 1.4189 1.3607 1.4152 1.415 1.3734 1.0861 1.3963 1.3673 1.0854 1.4118 1.0833 1.0873 1.3111 1.5688 1.5751 1.0989 1.0915 1.0955 1.1012 1.0931 1.0938 1.0071 1.47 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 10 8 8 11 10 10 14 3 2 2 17 16 16 16 18 18 19 16 16 16 22 22 23 6 6 26 25 25 25 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 10 10 10 11 11 11 15 16 16 16 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 27 27 27 27 27 27 6 7 7 3 16 16 4 15 15 5 8 8 6 9 9 5 25 25 10 12 12 11 13 13 14 15 15 11 17 21 21 18 19 20 19 20 20 22 23 24 23 24 24 26 27 27 28 29 30 29 30 30 122.6543 119.5751 117.7445 118.3095 118.6121 122.9388 119.5146 118.4337 122.0391 119.9553 117.6696 122.3577 120.5259 119.1349 120.3332 119.0223 120.1484 120.7363 119.3815 119.5343 121.0828 118.6214 121.4841 119.8937 119.6461 123.8699 116.4838 118.4122 121.8702 118.644 119.3235 106.4672 114.7887 111.9686 106.5441 106.4736 110.0454 106.7597 114.5496 112.8728 106.6525 105.853 109.5487 115.6506 126.2951 115.3339 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 2 2 7 7 1 1 16 16 1 1 3 3 2 2 15 15 2 4 3 3 8 8 3 3 5 5 4 4 9 9 1 1 5 5 4 4 12 12 8 8 13 13 10 14 2 2 2 21 21 21 2 2 2 17 17 17 6 6 6 26 26 26 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 11 11 16 16 16 16 16 16 16 16 16 16 16 16 25 25 25 25 25 25 2 2 2 2 6 6 6 6 3 3 3 3 16 16 16 16 4 4 4 4 15 15 5 5 5 5 8 8 8 8 6 6 6 6 25 25 25 25 10 10 10 10 11 11 11 11 15 15 17 17 17 17 17 17 21 21 21 21 21 21 27 27 27 27 27 27 3 16 3 16 5 25 5 25 4 15 4 15 17 21 17 21 5 8 5 8 11 11 6 9 6 9 10 12 10 12 1 25 1 25 26 27 26 27 11 13 11 13 14 15 14 15 3 3 18 19 20 18 19 20 22 23 24 22 23 24 28 29 30 28 29 30 -1.2946 174.5377 -179.3938 -3.5614 0.3484 -176.1707 178.4805 1.9614 1.6393 -177.0977 -174.0008 7.2622 -132.0907 43.2456 43.5369 -141.1267 -1.0806 -179.5994 177.6092 -0.9096 179.5696 0.8662 0.1222 -178.991 178.5692 -0.5439 0.3562 179.9373 -178.1245 1.4566 0.2618 176.7597 179.3642 -4.1378 157.3288 -42.3455 -19.1298 141.1959 0.1912 179.868 -179.3832 0.2936 179.5881 -0.2538 -0.094 -179.9359 -0.2749 179.8787 -101.4081 16.2103 142.6096 83.2864 -159.0952 -32.6959 -87.4914 30.3211 156.6165 87.9662 -154.2213 -27.9259 80.3071 -159.6929 -39.6929 -119.3133 0.6867 120.6867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 22 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00219 0.00400 0.00474 0.00593 0.01005 0.01599 0.01735 0.01749 0.01918 0.01936 0.01983 0.02073 0.02132 0.02142 0.02171 0.02186 0.02257 0.02332 0.02447 0.02559 0.05405 0.06249 0.07116 0.07185 0.07348 0.07854 0.14334 0.14739 0.15160 0.15783 0.15925 0.15993 0.16000 0.16002 0.16006 0.16018 0.16025 0.16103 0.16194 0.16830 0.17079 0.22046 0.23011 0.23361 0.23526 0.23655 0.24379 0.24686 0.25136 0.25363 0.25783 0.26094 0.26313 0.28998 0.33113 0.33528 0.33882 0.34205 0.34370 0.34463 0.34668 0.35130 0.35279 0.35343 0.35526 0.35602 0.36779 0.37209 0.37440 0.38728 0.39750 0.41581 0.42222 0.42689 0.43636 0.46669 0.47861 0.48846 0.49831 0.50026 0.52361 0.57681 0.62567 -5.08747742e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 2.60816 2.69310 2.05213 2.70396 2.97834 2.68958 2.57725 2.66747 2.68207 2.61398 2.05567 2.61429 2.58610 2.05379 2.67391 2.04980 2.05754 2.48094 2.97407 2.98703 2.07607 2.06575 2.07015 2.07950 2.06643 2.07127 1.90441 2.73543 2.06919 2.06189 2.07831 2.14598 2.07126 2.06582 2.06698 2.05992 2.15462 2.08096 2.07091 2.13089 2.09747 2.05072 2.13498 2.11022 2.07661 2.09634 2.06386 2.10959 2.10956 2.08528 2.08407 2.11383 2.07052 2.11965 2.09300 2.08683 2.16236 2.03400 2.06650 2.12639 2.08662 2.06837 1.85547 1.99041 1.97029 1.84451 1.87427 1.91955 1.88234 2.01349 1.93838 1.88038 1.83698 1.90297 1.99434 2.13014 2.00426 1.93653 1.89387 1.97696 1.87380 1.88803 1.89148 -0.04638 3.03541 3.11228 -0.08912 0.03978 -3.08193 -3.11883 0.04265 0.02053 -3.09034 -3.05778 0.11454 -2.39094 0.68508 0.68762 -2.51956 0.01047 -3.12445 3.12024 -0.01468 3.12609 0.01614 -0.01737 3.13089 3.11722 -0.01771 0.00398 -3.14144 -3.13078 0.00698 -0.00664 3.11506 3.12821 -0.03327 -2.84482 -0.30239 0.31719 2.85961 0.00449 3.14084 -3.13321 0.00314 3.13453 -0.00326 -0.00190 -3.13969 -0.00704 3.13825 -1.59087 0.43434 2.64180 1.61564 -2.64233 -0.43487 -1.77928 0.32308 2.49951 1.29892 -2.88191 -0.70548 1.20004 -3.02852 -0.92737 -2.54383 -0.48920 1.61195 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 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 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00001 0.00000 -0.00005 0.00005 -0.00004 0.00005 -0.00001 0.00008 0.00004 -0.00012 0.00006 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 -0.00001 -0.00005 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00004 0.00004 0.00002 0.00009 -0.00001 0.00005 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 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00060 0.00052 0.00051 0.00054 0.00046 0.00044 -0.00089 -0.00072 -0.00083 -0.00083 -0.00066 -0.00077 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00002 -0.00004 0.00000 0.00003 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00003 0.00001 0.00000 0.00003 0.00002 0.00013 0.00013 0.00010 0.00011 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00004 0.00002 0.00004 -0.00002 0.00008 -0.00005 0.00006 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00003 0.00000 -0.00001 0.00003 0.00009 0.00007 0.00009 0.00009 0.00006 0.00008 0.00005 0.00004 0.00006 0.00005 0.00004 0.00006 -0.00001 0.00000 -0.00001 0.00010 0.00011 0.00011 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00006 0.00002 -0.00004 -0.00005 0.00008 -0.00005 0.00007 -0.00002 0.00005 0.00004 -0.00010 0.00007 -0.00004 -0.00002 0.00003 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00007 -0.00002 -0.00007 0.00000 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00007 0.00007 0.00015 0.00022 0.00009 0.00016 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00004 0.00001 0.00004 -0.00002 0.00010 -0.00005 0.00007 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00001 -0.00003 0.00000 -0.00001 0.00003 0.00070 0.00059 0.00060 0.00063 0.00052 0.00053 -0.00084 -0.00068 -0.00077 -0.00078 -0.00062 -0.00071 -0.00002 -0.00002 -0.00002 0.00010 0.00011 0.00010 2.60815 2.69311 2.05213 2.70396 2.97834 2.68958 2.57725 2.66747 2.68206 2.61398 2.05567 2.61429 2.58610 2.05379 2.67391 2.04980 2.05754 2.48095 2.97408 2.98702 2.07607 2.06576 2.07014 2.07949 2.06643 2.07128 1.90441 2.73543 2.06919 2.06189 2.07831 2.14597 2.07127 2.06582 2.06699 2.05992 2.15461 2.08096 2.07090 2.13089 2.09747 2.05071 2.13499 2.11022 2.07661 2.09633 2.06386 2.10959 2.10956 2.08528 2.08408 2.11382 2.07053 2.11964 2.09300 2.08683 2.16235 2.03399 2.06650 2.12631 2.08668 2.06838 1.85543 1.99037 1.97037 1.84446 1.87434 1.91953 1.88239 2.01353 1.93827 1.88045 1.83694 1.90295 1.99437 2.13016 2.00428 1.93652 1.89388 1.97695 1.87381 1.88803 1.89148 -0.04639 3.03534 3.11226 -0.08920 0.03978 -3.08195 -3.11882 0.04263 0.02054 -3.09033 -3.05771 0.11460 -2.39078 0.68530 0.68771 -2.51940 0.01047 -3.12446 3.12024 -0.01468 3.12609 0.01614 -0.01738 3.13088 3.11722 -0.01771 0.00398 -3.14143 -3.13079 0.00698 -0.00663 3.11510 3.12822 -0.03323 -2.84484 -0.30229 0.31714 2.85968 0.00448 3.14084 -3.13322 0.00313 3.13450 -0.00325 -0.00194 -3.13969 -0.00705 3.13828 -1.59018 0.43494 2.64240 1.61626 -2.64181 -0.43435 -1.78012 0.32240 2.49874 1.29814 -2.88253 -0.70619 1.20001 -3.02854 -0.92739 -2.54373 -0.48910 1.61205 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.001448 0.000303 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.867368e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 3 3 4 4 5 5 6 8 8 10 10 11 11 16 16 17 17 17 21 21 21 25 25 27 27 27 2 6 7 3 16 4 15 5 8 6 9 25 10 12 11 13 14 15 17 21 18 19 20 22 23 24 26 27 28 29 30 1.3802 1.4251 1.0859 1.4309 1.5761 1.4233 1.3638 1.4116 1.4193 1.3833 1.0878 1.3834 1.3685 1.0868 1.415 1.0847 1.0888 1.3129 1.5738 1.5807 1.0986 1.0932 1.0955 1.1004 1.0935 1.0961 1.0078 1.4475 1.095 1.0911 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 10 8 8 11 10 10 14 3 2 2 17 16 16 16 18 18 19 16 16 16 22 22 23 6 6 26 25 25 25 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 10 10 10 11 11 11 15 16 16 16 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 27 27 27 27 27 27 6 7 7 3 16 16 4 15 15 5 8 8 6 9 9 5 25 25 10 12 12 11 13 13 14 15 15 11 17 21 21 18 19 20 19 20 20 22 23 24 23 24 24 26 27 27 28 29 30 29 30 30 122.9558 118.6746 118.3626 118.4292 118.0248 123.4507 119.2304 118.6544 122.0907 120.1763 117.4975 122.3251 120.9066 118.981 120.1113 118.2506 120.8706 120.8689 119.4776 119.4086 121.1135 118.6321 121.4469 119.9203 119.5664 123.8939 116.5394 118.4019 121.8331 119.5545 118.5088 106.3107 114.0422 112.8891 105.6827 107.3878 109.982 107.85 115.3647 111.0607 107.7378 105.2511 109.0322 114.2672 122.0482 114.8358 110.9548 108.511 113.2713 107.361 108.176 108.3735 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 16 16 1 1 3 3 2 2 15 15 2 4 3 3 8 8 3 3 5 5 4 4 9 9 1 1 5 5 4 4 12 12 8 8 13 13 10 14 2 2 2 21 21 21 2 2 2 17 17 17 6 6 6 26 26 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 11 11 16 16 16 16 16 16 16 16 16 16 16 16 25 25 25 25 25 2 2 2 2 6 6 6 6 3 3 3 3 16 16 16 16 4 4 4 4 15 15 5 5 5 5 8 8 8 8 6 6 6 6 25 25 25 25 10 10 10 10 11 11 11 11 15 15 17 17 17 17 17 17 21 21 21 21 21 21 27 27 27 27 27 3 16 3 16 5 25 5 25 4 15 4 15 17 21 17 21 5 8 5 8 11 11 6 9 6 9 10 12 10 12 1 25 1 25 26 27 26 27 11 13 11 13 14 15 14 15 3 3 18 19 20 18 19 20 22 23 24 22 23 24 28 29 30 28 29 -2.6573 173.9159 178.3204 -5.1063 2.279 -176.5813 -178.6959 2.4438 1.1765 -177.0632 -175.1978 6.5625 -136.9905 39.2521 39.3975 -144.3599 0.5997 -179.0179 178.7763 -0.8413 179.1116 0.9248 -0.995 179.3869 178.6036 -1.0145 0.2281 -179.9911 -179.3807 0.4001 -0.3804 178.4799 179.2334 -1.9063 -162.9961 -17.3258 18.1736 163.8438 0.2573 179.9568 -179.5197 0.1798 179.5952 -0.1867 -0.109 -179.8909 -0.4035 179.8085 -91.1504 24.8861 151.364 92.5691 -151.3944 -24.9165 -101.945 18.5113 143.2115 74.4224 -165.1213 -40.4211 68.757 -173.5216 -53.1345 -145.7508 -28.0293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 7 No pseudopotential on this center. 16 5 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 7 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.95279999999997 AuxInfo=1/0/N:17,21,27,10,8,11,5,1,4,6,2,3,16,25,15/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2/rA:30nC3C3C3C3C3C3HC3HC3C3HHHN2BCHHHCHHHNHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s8;s10;s8;s10;s11;s3s11;s2;s16;s17;s17;s17;s16;s21;s21;s21;s6;s25;s25;s27;s27;s27;/rC:-3.9802,.9953,-.1569;-2.6709,.5799,-.1955;-1.6418,1.5629,-.0397;-1.9977,2.9182,.1831;-3.3618,3.2926,.2269;-4.3489,2.3528,.0576;-4.7767,.2663,-.263;-.9495,3.8584,.323;-3.619,4.3363,.3817;.3475,3.4353,.2326;.5974,2.066,-.003;-1.1875,4.9036,.4934;1.1762,4.126,.3323;1.6224,1.7126,-.0846;-.3446,1.1639,-.1373;-2.3715,-.9649,-.3088;-1.331,-1.6776,.6243;-.4157,-1.8054,.0298;-1.0481,-1.1094,1.5122;-1.6585,-2.6831,.9105;-3.2231,-1.8273,-1.3148;-4.1219,-2.1555,-.7699;-3.5724,-1.2835,-2.1963;-2.7126,-2.7426,-1.6279;-5.6956,2.7048,.1666;-5.8831,3.5655,.6547;-6.7968,2.2019,-.6673;-7.0976,1.2367,-.3168;-7.6251,2.8766,-.6092;-6.469,2.1262,-1.6831; 0.000000 1.374111 0.000000 2.409060 1.431624 0.000000 2.782601 2.462539 1.418858 0.000000 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1S 2S 3PX 3PY 3PZ 8 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 9 H 1S 2S 3PX 3PY 3PZ 10 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 11 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 12 H 1S 2S 3PX 3PY 3PZ 13 H 1S 2S 3PX 3PY 3PZ 14 H 1S 2S 3PX 3PY 3PZ 15 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 16 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 17 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 18 H 1S 2S 3PX 3PY 3PZ 19 H 1S 2S 3PX 3PY 3PZ 20 H 1S 2S 3PX 3PY 3PZ 21 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 22 H 1S 2S 3PX 3PY 3PZ 23 H 1S 2S 3PX 3PY 3PZ 24 H 1S 2S 3PX 3PY 3PZ 25 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 26 H 1S 2S 3PX 3PY 3PZ 27 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 28 H 1S 2S 3PX 3PY 3PZ 29 H 1S 2S 3PX 3PY 3PZ 30 H 1S 2S 3PX 3PY 3PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 H 1S|2S|3PX|3PY|3PZ|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|9 H 1S|2S|3PX|3PY|3PZ|10 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|11 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 H 1S|2S|3PX|3PY|3PZ|13 H 1S|2S|3PX|3PY|3PZ|14 H 1S|2S|3PX|3PY|3PZ|15 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|22 H 1S|2S|3PX|3PY|3PZ|23 H 1S|2S|3PX|3PY|3PZ|24 H 1S|2S|3PX|3PY|3PZ|25 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|26 H 1S|2S|3PX|3PY|3PZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ 1.99656 0.67611 0.76241 0.72193 0.57814 0.50332 0.24990 0.23788 0.45096 0.00282 0.00435 0.00413 0.01003 0.01329 1.99701 0.67671 0.74477 0.78465 0.53442 0.54741 0.12521 0.14205 0.38354 0.00255 0.00681 0.00303 0.00813 0.01111 1.99660 0.68126 0.72115 0.74845 0.58383 0.41121 0.09270 0.21220 0.40101 0.00393 0.00910 0.00572 0.01899 0.02044 1.99659 0.68165 0.76109 0.75369 0.56731 0.43994 0.14298 0.11060 0.39859 0.00311 0.00830 0.00511 0.01271 0.01235 1.99647 0.66894 0.74490 0.72553 0.61919 0.48531 0.23035 0.26253 0.47108 0.00293 0.00582 0.00263 0.01106 0.01033 1.99653 0.68739 0.70902 0.76877 0.56490 0.37526 0.03522 0.13447 0.36193 0.00423 0.01633 0.00653 0.01743 0.01573 0.53124 0.34501 0.00500 0.00456 0.00301 1.99652 0.68317 0.76908 0.73824 0.54844 0.48598 0.18740 0.26485 0.41163 0.00269 0.00692 0.00253 0.01215 0.01114 0.52998 0.34081 0.00194 0.00720 0.00320 1.99657 0.67700 0.75872 0.74332 0.56908 0.51461 0.22902 0.20548 0.43434 0.00282 0.00449 0.00400 0.01043 0.01198 1.99631 0.68642 0.74347 0.73962 0.55590 0.43352 0.19982 0.17345 0.38620 0.00382 0.00476 0.00803 0.02196 0.01620 0.53140 0.32109 0.00205 0.00736 0.00259 0.53114 0.32053 0.00528 0.00409 0.00271 0.53662 0.32250 0.00672 0.00217 0.00233 1.99771 0.79917 0.78595 0.96277 0.66339 0.88124 0.25788 0.56239 0.47991 0.00446 0.00728 0.00652 0.00809 0.01282 1.99624 0.55914 0.37462 0.63030 0.37796 0.33579 0.09575 0.13188 0.10549 0.00812 0.00799 0.01143 0.01370 0.01095 1.99661 0.64438 0.71801 0.70455 0.70611 0.62435 0.38117 0.34097 0.35719 0.00416 0.00539 0.00417 0.00622 0.00196 0.51038 0.33064 0.00618 0.00270 0.00377 0.52026 0.34442 0.00294 0.00347 0.00562 0.52220 0.35956 0.00301 0.00643 0.00250 1.99661 0.64262 0.70505 0.71288 0.70799 0.63887 0.37270 0.37570 0.35168 0.00114 0.00723 0.00627 0.00107 0.00606 0.51350 0.34077 0.00467 0.00386 0.00396 0.52215 0.34845 0.00345 0.00384 0.00458 0.51692 0.34069 0.00398 0.00484 0.00333 1.99690 0.74657 0.77434 0.78176 0.99485 0.82961 0.34390 0.38158 0.70423 0.00354 0.00673 0.00287 0.01236 0.00662 0.51580 0.17515 0.00391 0.01238 0.00804 1.99624 0.65474 0.67236 0.70540 0.71570 0.56093 0.25135 0.30238 0.32239 0.01161 0.00583 0.01039 0.00670 0.01168 0.52962 0.31634 0.00197 0.00527 0.00354 0.52976 0.31646 0.00555 0.00306 0.00233 0.52822 0.33185 0.00184 0.00240 0.00652 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 C C C C C C H C H C C H H H N B C H H H C H H H N H C H H H -0.211836 0.032599 0.093395 0.105966 -0.237074 0.306236 0.111191 -0.120746 0.116876 -0.161856 0.030514 0.135516 0.136235 0.129658 -0.429586 0.340639 -0.495229 0.146320 0.123292 0.106294 -0.525875 0.133242 0.117534 0.130248 -0.585867 0.284723 -0.227696 0.143253 0.142845 0.129188 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 49 50 51 52 53 54 55 56 57 58 O O O O O V V V V V -0.371948 -0.359842 -0.325708 -0.306746 -0.262924 0.013870 0.060870 0.068466 0.127969 0.170799 1.237198 1.308982 1.830024 1.212311 1.441301 1.326305 1.237697 1.400160 1.312194 1.011316 5.964690987890D+02 -2.7569 2.6784 -0.4671 3.8720 -58.8334 -71.4850 -92.6608 -10.1578 4.3791 -0.0529 15.4930 2.8414 -18.3344 -10.1578 4.3791 -0.0529 485.9230 -289.3383 20.1364 171.6325 -38.7329 -20.6280 240.0133 -136.6910 10.5086 13.1765 -4633.2527 -2606.9692 -249.6035 390.3084 3.5006 677.4309 -50.1249 -179.5163 -90.5351 -1141.6168 -1107.6209 -589.5560 -112.0690 -39.9130 345.7763 Gaussian 16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.95279999999997 AuxInfo=1/0/N:17,21,27,10,8,11,5,1,4,6,2,3,16,25,15/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2/rA:30nC3C3C3C3C3C3HC3HC3C3HHHN2BCHHHCHHHNHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s8;s10;s8;s10;s11;s3s11;s2;s16;s17;s17;s17;s16;s21;s21;s21;s6;s25;s25;s27;s27;s27;/rC:-3.9895,1.0801,-.233;-2.6848,.6302,-.2171;-1.6376,1.5843,-.016;-1.9733,2.9527,.1851;-3.3257,3.357,.1979;-4.3429,2.4416,-.0037;-4.7856,.3638,-.4128;-.905,3.8707,.3596;-3.5605,4.4062,.3632;.3855,3.4168,.3242;.6133,2.0372,.1076;-1.126,4.9233,.5156;1.226,4.0902,.4531;1.6342,1.6606,.07;-.344,1.1545,-.0599;-2.4349,-.9211,-.3396;-1.3768,-1.6649,.557;-.4328,-1.652,-.0049;-1.1637,-1.1624,1.5041;-1.6349,-2.7138,.7395;-3.3255,-1.7789,-1.3243;-4.0794,-2.3085,-.7226;-3.8536,-1.2098,-2.0944;-2.7344,-2.567,-1.8047;-5.669,2.833,.04;-5.8116,3.8253,-.0635;-6.7316,2.0072,-.4932;-6.8673,1.1047,.1118;-7.6643,2.5718,-.4494;-6.5614,1.6993,-1.5352; Quinoline_Me_6NHMe_DZ 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 R30 R31 1 1 1 2 2 3 3 4 4 5 5 6 8 8 10 10 11 11 16 16 17 17 17 21 21 21 25 25 27 27 27 2 6 7 3 16 4 15 5 8 6 9 25 10 12 11 13 14 15 17 21 18 19 20 22 23 24 26 27 28 29 30 1.3802 1.4251 1.0859 1.4309 1.5761 1.4233 1.3638 1.4116 1.4193 1.3833 1.0878 1.3834 1.3685 1.0868 1.415 1.0847 1.0888 1.3129 1.5738 1.5807 1.0986 1.0932 1.0955 1.1004 1.0935 1.0961 1.0078 1.4475 1.095 1.0911 1.0998 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 10 8 8 11 10 10 14 3 2 2 17 16 16 16 18 18 19 16 16 16 22 22 23 6 6 26 25 25 25 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 10 10 10 11 11 11 15 16 16 16 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 27 27 27 27 27 27 6 7 7 3 16 16 4 15 15 5 8 8 6 9 9 5 25 25 10 12 12 11 13 13 14 15 15 11 17 21 21 18 19 20 19 20 20 22 23 24 23 24 24 26 27 27 28 29 30 29 30 30 122.9558 118.6746 118.3626 118.4292 118.0248 123.4507 119.2304 118.6544 122.0907 120.1763 117.4975 122.3251 120.9066 118.981 120.1113 118.2506 120.8706 120.8689 119.4776 119.4086 121.1135 118.6321 121.4469 119.9203 119.5664 123.8939 116.5394 118.4019 121.8331 119.5545 118.5088 106.3107 114.0422 112.8891 105.6827 107.3878 109.982 107.85 115.3647 111.0607 107.7378 105.2511 109.0322 114.2672 122.0482 114.8358 110.9548 108.511 113.2713 107.361 108.176 108.3735 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 2 2 7 7 1 1 16 16 1 1 3 3 2 2 15 15 2 4 3 3 8 8 3 3 5 5 4 4 9 9 1 1 5 5 4 4 12 12 8 8 13 13 10 14 2 2 2 21 21 21 2 2 2 17 17 17 6 6 6 26 26 26 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 11 11 16 16 16 16 16 16 16 16 16 16 16 16 25 25 25 25 25 25 2 2 2 2 6 6 6 6 3 3 3 3 16 16 16 16 4 4 4 4 15 15 5 5 5 5 8 8 8 8 6 6 6 6 25 25 25 25 10 10 10 10 11 11 11 11 15 15 17 17 17 17 17 17 21 21 21 21 21 21 27 27 27 27 27 27 3 16 3 16 5 25 5 25 4 15 4 15 17 21 17 21 5 8 5 8 11 11 6 9 6 9 10 12 10 12 1 25 1 25 26 27 26 27 11 13 11 13 14 15 14 15 3 3 18 19 20 18 19 20 22 23 24 22 23 24 28 29 30 28 29 30 -2.6573 173.9159 178.3204 -5.1063 2.279 -176.5813 -178.6959 2.4438 1.1765 -177.0632 -175.1978 6.5625 -136.9905 39.2521 39.3975 -144.3599 0.5997 -179.0179 178.7763 -0.8413 179.1116 0.9248 -0.995 179.3869 178.6036 -1.0145 0.2281 -179.9911 -179.3807 0.4001 -0.3804 178.4799 179.2334 -1.9063 -162.9961 -17.3258 18.1736 163.8438 0.2573 179.9568 -179.5197 0.1798 179.5952 -0.1867 -0.109 -179.8909 -0.4035 179.8085 -91.1504 24.8861 151.364 92.5691 -151.3944 -24.9165 -101.945 18.5113 143.2115 74.4224 -165.1213 -40.4211 68.757 -173.5216 -53.1345 -145.7508 -28.0293 92.3578 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00021 0.00216 0.00251 0.00406 0.00477 0.00787 0.01218 0.01385 0.01550 0.01618 0.01759 0.01783 0.02093 0.02211 0.02373 0.02433 0.02590 0.02825 0.02871 0.03150 0.03801 0.03946 0.04158 0.05267 0.05326 0.06315 0.06424 0.09871 0.10611 0.10777 0.11069 0.11120 0.11197 0.11667 0.11896 0.12269 0.12370 0.12790 0.13350 0.13534 0.14672 0.16262 0.16914 0.17908 0.18123 0.18861 0.19628 0.20064 0.20679 0.21279 0.21829 0.23474 0.24778 0.26079 0.26588 0.27628 0.29764 0.31292 0.32581 0.33409 0.33939 0.34099 0.34282 0.34352 0.34815 0.35022 0.35250 0.35638 0.35996 0.36370 0.36840 0.36926 0.38907 0.39753 0.39808 0.41779 0.43816 0.44941 0.47774 0.48345 0.50283 0.53043 0.54508 0.58827 Angle between quadratic step and forces= 83.68 degrees. 1 2 0.00071617 0.00000084 0.00000082 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 2.60816 2.69310 2.05213 2.70396 2.97834 2.68958 2.57725 2.66747 2.68207 2.61398 2.05567 2.61429 2.58610 2.05379 2.67391 2.04980 2.05754 2.48094 2.97407 2.98703 2.07607 2.06575 2.07015 2.07950 2.06643 2.07127 1.90441 2.73543 2.06919 2.06189 2.07831 2.14598 2.07126 2.06582 2.06698 2.05992 2.15462 2.08096 2.07091 2.13089 2.09747 2.05072 2.13498 2.11022 2.07661 2.09634 2.06386 2.10959 2.10956 2.08528 2.08407 2.11383 2.07052 2.11965 2.09300 2.08683 2.16236 2.03400 2.06650 2.12639 2.08662 2.06837 1.85547 1.99041 1.97029 1.84451 1.87427 1.91955 1.88234 2.01349 1.93838 1.88038 1.83698 1.90297 1.99434 2.13014 2.00426 1.93653 1.89387 1.97696 1.87380 1.88803 1.89148 -0.04638 3.03541 3.11228 -0.08912 0.03978 -3.08193 -3.11883 0.04265 0.02053 -3.09034 -3.05778 0.11454 -2.39094 0.68508 0.68762 -2.51956 0.01047 -3.12445 3.12024 -0.01468 3.12609 0.01614 -0.01737 3.13089 3.11722 -0.01771 0.00398 -3.14144 -3.13078 0.00698 -0.00664 3.11506 3.12821 -0.03327 -2.84482 -0.30239 0.31719 2.85961 0.00449 3.14084 -3.13321 0.00314 3.13453 -0.00326 -0.00190 -3.13969 -0.00704 3.13825 -1.59087 0.43434 2.64180 1.61564 -2.64233 -0.43487 -1.77928 0.32308 2.49951 1.29892 -2.88191 -0.70548 1.20004 -3.02852 -0.92737 -2.54383 -0.48920 1.61195 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 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 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00004 0.00001 0.00001 -0.00001 0.00005 0.00000 -0.00005 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00007 -0.00008 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00009 -0.00010 0.00018 -0.00014 -0.00001 0.00010 -0.00004 0.00008 0.00000 -0.00039 -0.00012 0.00044 -0.00018 0.00008 0.00016 0.00007 0.00008 0.00007 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00010 -0.00004 0.00008 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 -0.00012 -0.00012 0.00023 0.00000 0.00036 0.00014 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00003 0.00001 0.00001 -0.00019 0.00020 -0.00020 0.00020 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00054 0.00040 0.00048 0.00078 0.00064 0.00071 0.00273 0.00213 0.00262 0.00250 0.00190 0.00239 -0.00017 -0.00016 -0.00017 0.00022 0.00024 0.00022 -0.00002 0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00004 0.00001 0.00001 -0.00001 0.00005 0.00000 -0.00005 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00007 -0.00008 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00009 -0.00010 0.00018 -0.00014 -0.00001 0.00010 -0.00004 0.00008 0.00000 -0.00039 -0.00012 0.00044 -0.00018 0.00008 0.00016 0.00007 0.00008 0.00007 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00010 -0.00004 0.00008 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 -0.00012 -0.00012 0.00023 0.00000 0.00036 0.00014 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00002 0.00003 0.00001 0.00001 -0.00019 0.00020 -0.00020 0.00020 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00054 0.00040 0.00048 0.00078 0.00064 0.00071 0.00273 0.00213 0.00262 0.00250 0.00190 0.00239 -0.00017 -0.00016 -0.00017 0.00022 0.00024 0.00022 2.60814 2.69311 2.05213 2.70396 2.97837 2.68958 2.57725 2.66747 2.68206 2.61398 2.05567 2.61426 2.58610 2.05379 2.67391 2.04980 2.05754 2.48095 2.97404 2.98699 2.07608 2.06576 2.07014 2.07954 2.06644 2.07122 1.90440 2.73541 2.06919 2.06189 2.07831 2.14596 2.07127 2.06583 2.06700 2.05999 2.15454 2.08096 2.07090 2.13090 2.09746 2.05071 2.13499 2.11022 2.07661 2.09633 2.06387 2.10958 2.10956 2.08528 2.08408 2.11382 2.07053 2.11964 2.09300 2.08684 2.16235 2.03399 2.06650 2.12630 2.08652 2.06855 1.85534 1.99040 1.97038 1.84447 1.87435 1.91955 1.88195 2.01338 1.93881 1.88020 1.83706 1.90313 1.99441 2.13023 2.00433 1.93653 1.89388 1.97696 1.87381 1.88802 1.89146 -0.04640 3.03551 3.11224 -0.08904 0.03977 -3.08193 -3.11881 0.04267 0.02055 -3.09032 -3.05790 0.11442 -2.39071 0.68508 0.68798 -2.51942 0.01047 -3.12446 3.12024 -0.01469 3.12609 0.01615 -0.01739 3.13088 3.11720 -0.01770 0.00399 -3.14143 -3.13079 0.00698 -0.00661 3.11509 3.12822 -0.03326 -2.84501 -0.30219 0.31699 2.85981 0.00448 3.14084 -3.13322 0.00314 3.13451 -0.00325 -0.00192 -3.13969 -0.00705 3.13827 -1.59033 0.43475 2.64228 1.61641 -2.64169 -0.43416 -1.77655 0.32521 2.50213 1.30141 -2.88001 -0.70309 1.19986 -3.02868 -0.92755 -2.54361 -0.48896 1.61217 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.004505 0.000716 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.653989e-08 0.000000 1.380178 0.000000 2.415088 1.430876 0.000000 2.783211 2.462123 1.423266 0.000000 2.410509 2.831708 2.457220 1.411566 0.000000 1.425128 2.464928 2.837895 2.431408 1.383258 0.000000 1.085940 2.126618 3.399543 3.868962 3.385832 2.163477 0.000000 4.201457 3.741802 2.430101 1.419288 2.479807 3.740736 5.287126 0.000000 3.406228 3.919467 3.435832 2.159592 1.087815 2.146284 4.294694 2.708977 0.000000 4.991085 4.181499 2.750764 2.408054 3.713800 4.839022 6.050132 1.368503 4.068403 0.000000 4.713557 3.600358 2.299334 2.744956 4.155201 4.973902 5.676176 2.393895 4.806134 1.414974 0.000000 4.850738 4.625742 3.419554 2.170345 2.718914 4.095930 5.919750 1.086817 2.493469 2.142677 3.394358 0.000000 6.060756 5.264556 3.834061 3.406083 4.617402 5.825731 7.125684 2.144358 4.797813 1.084709 2.170226 2.496008 0.000000 5.661716 4.449536 3.273852 3.833677 5.243545 6.028367 6.567259 3.378790 5.883041 2.169801 1.088804 4.296843 2.493281 0.000000 3.650344 2.403949 1.363824 2.438883 3.715893 4.201272 4.525187 2.805078 4.593359 2.407825 1.312858 3.891876 3.368477 2.046088 0.000000 2.536333 1.576068 2.649069 3.936357 4.402823 3.880824 2.679882 5.078491 5.490145 5.216607 4.271217 6.049959 6.256569 4.836468 2.959474 0.000000 3.871111 2.752719 3.309585 4.670776 5.398770 5.096589 4.083631 5.559143 6.454837 5.383580 4.226976 6.593091 6.317153 4.512438 3.065293 1.573811 0.000000 4.490769 3.213290 3.453337 4.859319 5.787981 5.660974 4.814228 5.554871 6.827974 5.144984 3.836299 6.632260 5.994590 3.905369 2.808493 2.157543 1.098610 0.000000 4.003909 2.913666 3.174799 4.396477 5.177371 5.036762 4.372831 5.168039 6.168940 4.976031 3.917276 6.165569 5.865600 4.225458 2.913081 2.252483 1.093150 1.746762 0.000000 4.569834 3.633069 4.363919 5.703550 6.325062 5.870516 4.552564 6.635658 7.385391 6.468213 5.293838 7.657275 7.386534 5.501853 4.155569 2.240111 1.095476 1.768139 1.792621 0.000000 3.131424 2.727657 3.983938 5.147296 5.356738 4.537764 2.748366 6.372761 6.415499 6.594261 5.668071 7.289875 7.636896 6.194643 4.369549 1.580668 2.711106 3.181989 3.612989 2.826935 0.000000 3.424984 3.291851 4.649249 5.739310 5.789079 4.811370 2.781284 7.030663 6.821703 7.335537 6.449472 7.909136 8.394851 7.002003 5.136619 2.185357 3.058773 3.774143 3.843608 2.877112 1.100422 0.000000 2.954134 2.876787 4.127637 5.104685 5.137010 4.235875 2.484377 6.366117 6.137193 6.724947 5.945167 7.201825 7.770622 6.560534 4.695362 2.274898 3.656758 4.032861 4.493018 3.900717 1.093510 1.771977 0.000000 4.165015 3.570042 4.651445 5.916584 6.281277 5.560306 3.838520 7.033857 7.349070 7.076161 6.005220 8.004732 8.068562 6.361805 4.754796 2.223752 2.869592 3.061689 3.922796 2.775451 1.096070 1.745522 1.782929 0.000000 2.442962 3.718099 4.220790 3.700520 2.406436 1.383423 2.661346 4.886171 2.650510 6.089263 6.332923 5.023375 7.020890 7.396847 5.584214 4.969621 6.238768 6.894664 6.197166 6.894240 5.350051 5.435392 4.918875 6.416824 0.000000 3.299202 4.473166 4.737815 3.944104 2.543155 2.018773 3.627227 4.925016 2.363684 6.222680 6.671319 4.847243 7.061545 7.755291 6.085062 5.831510 7.084842 7.677016 6.995515 7.800574 6.259138 6.407637 5.771453 7.304973 1.007769 0.000000 2.906291 4.283597 5.133788 4.898535 3.728296 2.476777 2.548424 6.176488 4.067492 7.301276 7.369528 6.398735 8.279998 8.391962 6.458836 5.201940 6.577371 7.300968 6.710969 7.055763 5.160110 5.070693 4.603858 6.214627 1.447527 2.082392 0.000000 2.898475 4.222128 5.253175 5.231758 4.198010 2.858867 2.271068 6.577255 4.679490 7.615348 7.538471 6.906980 8.633127 8.519768 6.525718 4.894219 6.165602 7.001151 6.293540 6.507886 4.787656 4.485338 4.393880 5.851110 2.104276 2.923450 1.094969 0.000000 3.971902 5.349671 6.122419 5.738897 4.456370 3.353710 3.628169 6.930304 4.567955 8.130908 8.313522 7.014945 9.064076 9.357486 7.466384 6.289547 7.648211 8.386478 7.747089 8.105797 6.206331 6.061577 5.614899 7.249006 2.070923 2.269905 1.091105 1.761379 0.000000 2.948546 4.231844 5.154145 5.057776 4.027616 2.796134 2.489361 6.348209 4.465042 7.393696 7.368143 6.644023 8.385326 8.351455 6.413218 5.032262 6.524997 7.150769 6.823611 6.994270 4.755320 4.783594 4.013393 5.737619 2.136077 2.692159 1.099796 1.777584 1.776672 0.000000 0.7277140 0.5373391 0.3205227 1 -600.508349712 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) 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=1686357304. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.32D-14 1.08D-09 XBig12= 1.28D+02 5.35D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.32D-14 1.08D-09 XBig12= 1.03D+01 5.53D-01. 90 vectors produced by pass 2 Test12= 1.32D-14 1.08D-09 XBig12= 1.96D-01 9.19D-02. 90 vectors produced by pass 3 Test12= 1.32D-14 1.08D-09 XBig12= 2.49D-03 4.98D-03. 90 vectors produced by pass 4 Test12= 1.32D-14 1.08D-09 XBig12= 1.66D-05 3.55D-04. 90 vectors produced by pass 5 Test12= 1.32D-14 1.08D-09 XBig12= 6.77D-08 2.25D-05. 77 vectors produced by pass 6 Test12= 1.32D-14 1.08D-09 XBig12= 3.09D-10 1.55D-06. 20 vectors produced by pass 7 Test12= 1.32D-14 1.08D-09 XBig12= 1.23D-12 7.66D-08. 3 vectors produced by pass 8 Test12= 1.32D-14 1.08D-09 XBig12= 4.72D-15 4.75D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 640 with 93 vectors. Isotropic polarizability for W= 0.000000 178.90 Bohr**3. 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-0.00038 -0.00053 0.00041 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 5 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 6 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 7 H 1S 2S 3PX 3PY 3PZ 8 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 9 H 1S 2S 3PX 3PY 3PZ 10 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 11 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 12 H 1S 2S 3PX 3PY 3PZ 13 H 1S 2S 3PX 3PY 3PZ 14 H 1S 2S 3PX 3PY 3PZ 15 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 16 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 17 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 18 H 1S 2S 3PX 3PY 3PZ 19 H 1S 2S 3PX 3PY 3PZ 20 H 1S 2S 3PX 3PY 3PZ 21 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 22 H 1S 2S 3PX 3PY 3PZ 23 H 1S 2S 3PX 3PY 3PZ 24 H 1S 2S 3PX 3PY 3PZ 25 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 26 H 1S 2S 3PX 3PY 3PZ 27 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 28 H 1S 2S 3PX 3PY 3PZ 29 H 1S 2S 3PX 3PY 3PZ 30 H 1S 2S 3PX 3PY 3PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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1S|2S|3PX|3PY|3PZ|15 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 H 1S|2S|3PX|3PY|3PZ|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|22 H 1S|2S|3PX|3PY|3PZ|23 H 1S|2S|3PX|3PY|3PZ|24 H 1S|2S|3PX|3PY|3PZ|25 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|26 H 1S|2S|3PX|3PY|3PZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ 1.99656 0.67611 0.76241 0.72193 0.57814 0.50332 0.24990 0.23788 0.45096 0.00282 0.00435 0.00413 0.01003 0.01329 1.99701 0.67671 0.74477 0.78465 0.53442 0.54741 0.12521 0.14205 0.38354 0.00255 0.00681 0.00303 0.00813 0.01111 1.99660 0.68126 0.72115 0.74845 0.58383 0.41121 0.09270 0.21220 0.40101 0.00393 0.00910 0.00572 0.01899 0.02044 1.99659 0.68165 0.76109 0.75369 0.56731 0.43994 0.14298 0.11060 0.39859 0.00311 0.00830 0.00511 0.01271 0.01235 1.99647 0.66894 0.74490 0.72553 0.61919 0.48531 0.23035 0.26253 0.47108 0.00293 0.00582 0.00263 0.01106 0.01033 1.99653 0.68739 0.70902 0.76877 0.56490 0.37526 0.03522 0.13447 0.36193 0.00423 0.01633 0.00653 0.01743 0.01573 0.53124 0.34501 0.00500 0.00456 0.00301 1.99652 0.68317 0.76908 0.73824 0.54844 0.48598 0.18740 0.26485 0.41163 0.00269 0.00692 0.00253 0.01215 0.01114 0.52998 0.34081 0.00194 0.00720 0.00320 1.99657 0.67699 0.75872 0.74332 0.56908 0.51461 0.22902 0.20548 0.43434 0.00282 0.00449 0.00400 0.01043 0.01198 1.99631 0.68642 0.74347 0.73962 0.55590 0.43352 0.19982 0.17345 0.38620 0.00382 0.00476 0.00803 0.02196 0.01620 0.53140 0.32109 0.00205 0.00736 0.00259 0.53114 0.32053 0.00528 0.00409 0.00271 0.53662 0.32250 0.00672 0.00217 0.00233 1.99771 0.79917 0.78595 0.96277 0.66339 0.88124 0.25788 0.56239 0.47991 0.00446 0.00728 0.00652 0.00809 0.01282 1.99624 0.55914 0.37462 0.63030 0.37796 0.33579 0.09575 0.13188 0.10549 0.00812 0.00799 0.01143 0.01370 0.01095 1.99661 0.64438 0.71801 0.70455 0.70611 0.62435 0.38117 0.34097 0.35719 0.00416 0.00539 0.00417 0.00622 0.00196 0.51038 0.33064 0.00618 0.00270 0.00377 0.52026 0.34442 0.00294 0.00347 0.00562 0.52220 0.35956 0.00301 0.00643 0.00250 1.99661 0.64262 0.70505 0.71288 0.70799 0.63887 0.37270 0.37570 0.35168 0.00114 0.00723 0.00627 0.00107 0.00606 0.51350 0.34077 0.00467 0.00386 0.00396 0.52215 0.34845 0.00345 0.00384 0.00458 0.51692 0.34069 0.00398 0.00484 0.00333 1.99690 0.74657 0.77434 0.78176 0.99485 0.82961 0.34390 0.38158 0.70423 0.00354 0.00673 0.00287 0.01236 0.00662 0.51580 0.17515 0.00391 0.01238 0.00804 1.99624 0.65474 0.67236 0.70540 0.71570 0.56093 0.25135 0.30238 0.32239 0.01161 0.00583 0.01039 0.00670 0.01168 0.52962 0.31634 0.00197 0.00527 0.00354 0.52976 0.31646 0.00555 0.00306 0.00233 0.52822 0.33185 0.00184 0.00240 0.00652 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 C C C C C C H C H C C H H H N B C H H H C H H H N H C H H H -0.211837 0.032599 0.093395 0.105967 -0.237074 0.306236 0.111191 -0.120746 0.116876 -0.161856 0.030514 0.135516 0.136235 0.129657 -0.429587 0.340639 -0.495229 0.146320 0.123292 0.106294 -0.525875 0.133242 0.117534 0.130248 -0.585867 0.284723 -0.227696 0.143253 0.142845 0.129188 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 8 10 11 15 16 17 21 25 27 C C C C C C C C C N B C C N C -0.100646 0.032599 0.093395 0.105967 -0.120197 0.306236 0.014770 -0.025621 0.160172 -0.429587 0.340639 -0.119323 -0.144850 -0.301144 0.187590 0.00000 254.250 9.693 197.723 15.497 17.271 84.722 233.920 3.604 189.544 8.299 15.610 93.724 -7.3242 -0.0009 -0.0005 0.0003 4.6785 10.6869 46.4629 54.4451 66.9659 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 46.2174 54.4369 66.9258 89.8213 123.4168 128.8945 181.6339 190.1757 218.0597 225.9475 273.9157 294.2631 320.9325 345.7601 372.1382 413.1028 451.2703 457.9511 464.5320 542.4925 557.8570 598.8591 625.2114 647.4392 673.3699 694.7680 773.9542 811.5768 815.1914 827.5984 848.6368 875.5782 899.3031 911.5171 934.7226 946.1051 974.0405 1010.0157 1015.1424 1073.1488 1107.4994 1152.5720 1156.1695 1159.2587 1177.5833 1200.5704 1233.3818 1281.8750 1294.3534 1326.8921 1344.0307 1353.7097 1383.3932 1424.8902 1437.0211 1462.3237 1464.5102 1468.2741 1484.1927 1487.1312 1492.3795 1503.4644 1506.3996 1534.8365 1555.6120 1576.5914 1652.6078 1689.2136 1699.8527 3022.2525 3036.7586 3052.7981 3102.4546 3109.5582 3125.3574 3150.4011 3157.1937 3166.6968 3181.3868 3191.0589 3207.4680 3218.9119 3238.9186 3680.3278 2.5541 1.0740 3.1744 3.8235 3.1614 2.8422 2.9338 2.1083 1.3049 1.4100 2.5497 2.5603 3.5511 3.1415 2.1273 2.4518 3.0908 3.3975 3.3125 3.7175 4.3990 3.4826 4.5690 4.1891 2.6868 1.3048 4.0073 1.3992 2.8802 3.7252 1.4300 1.7502 3.2588 1.6418 1.9840 3.0933 1.3936 3.5642 1.3398 2.3894 1.8606 2.5908 2.0677 1.4264 1.4876 1.8678 2.0739 2.0706 1.5061 2.4540 1.4551 1.4998 2.0917 3.0296 3.2350 1.1262 1.9473 1.1157 1.4022 1.1708 1.0769 1.0914 1.6443 1.1107 3.5846 2.5311 6.9032 5.5016 6.4923 1.0468 1.0436 1.0385 1.0940 1.0901 1.0959 1.1026 1.1014 1.0998 1.0898 1.0912 1.0898 1.0893 1.0971 1.0768 0.0032 0.0019 0.0084 0.0182 0.0284 0.0278 0.0570 0.0449 0.0366 0.0424 0.1127 0.1306 0.2155 0.2213 0.1736 0.2465 0.3708 0.4198 0.4212 0.6446 0.8066 0.7359 1.0523 1.0346 0.7178 0.3711 1.4143 0.5430 1.1277 1.5033 0.6068 0.7905 1.5528 0.8037 1.0213 1.6314 0.7790 2.1422 0.8135 1.6213 1.3446 2.0278 1.6284 1.1294 1.2154 1.5862 1.8588 2.0047 1.4866 2.5456 1.5486 1.6193 2.3586 3.6241 3.9359 1.4190 2.4608 1.4171 1.8198 1.5255 1.4132 1.4536 2.1985 1.5415 5.1108 3.7068 11.1081 9.2493 11.0528 5.6335 5.6700 5.7026 6.2041 6.2101 6.3067 6.4478 6.4684 6.4982 6.4988 6.5468 6.6060 6.6500 6.7813 8.5931 0.5535 0.9469 1.7479 5.3607 0.1177 0.8215 3.1224 1.4241 1.4466 0.5993 6.1492 10.6633 1.9597 30.6904 18.7633 98.3727 32.5067 14.1855 14.2631 3.9689 10.3859 9.6008 4.8707 17.6709 2.8626 8.2145 6.9622 12.2125 4.7665 7.0656 3.3400 54.1689 5.1490 32.5137 13.1144 17.3259 0.3036 10.0420 1.1411 1.8112 3.3577 70.1197 23.4943 24.4414 49.6208 45.5994 30.4154 87.7967 27.5739 101.9859 82.6237 73.8798 42.3670 0.5486 75.1440 14.9653 85.6461 3.9040 9.6297 13.1207 10.4171 11.1904 20.5147 45.4369 150.9965 5.3352 52.1277 226.8195 112.6918 102.5743 3.5388 5.7367 42.5720 17.5249 35.5683 29.4323 33.8856 25.4242 40.7413 21.2717 14.2022 13.9676 28.8032 32.9333 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 -0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 -0.05 0.00 0.01 -0.02 0.01 -0.01 -0.05 0.00 -0.02 -0.02 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EM64W-G16RevC.01 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.95279999999997 AuxInfo=1/0/N:17,21,27,10,8,11,5,1,4,6,2,3,16,25,15/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2/rA:30nC3C3C3C3C3C3HC3HC3C3HHHN2BCHHHCHHHNHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s8;s10;s8;s10;s11;s3s11;s2;s16;s17;s17;s17;s16;s21;s21;s21;s6;s25;s25;s27;s27;s27;/rC:-3.9895,1.0801,-.233;-2.6848,.6302,-.2171;-1.6376,1.5843,-.016;-1.9733,2.9527,.1851;-3.3257,3.357,.1979;-4.3429,2.4416,-.0037;-4.7856,.3638,-.4128;-.905,3.8707,.3596;-3.5605,4.4062,.3632;.3855,3.4168,.3242;.6133,2.0372,.1076;-1.126,4.9233,.5156;1.226,4.0902,.4531;1.6342,1.6606,.07;-.344,1.1545,-.0599;-2.4349,-.9211,-.3396;-1.3768,-1.6649,.557;-.4328,-1.652,-.0049;-1.1637,-1.1624,1.5041;-1.6349,-2.7138,.7395;-3.3255,-1.7789,-1.3243;-4.0794,-2.3085,-.7226;-3.8536,-1.2098,-2.0944;-2.7344,-2.567,-1.8047;-5.669,2.833,.04;-5.8116,3.8253,-.0635;-6.7316,2.0072,-.4932;-6.8673,1.1047,.1118;-7.6643,2.5718,-.4494;-6.5614,1.6993,-1.5352; NProcShared=10 Mem=30GB OldChk=Quinoline_Me_6NHMe_DZ.chk Chk=Quinoline_Me_6NHMe.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=4,10=3,18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/6=300,8=4,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=4,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 Quinoline_Me_6NHMe Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Quinoline_Me_6NHMe.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 11 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00144 0.00216 0.00349 0.00411 0.00786 0.01146 0.01366 0.01550 0.01627 0.01754 0.01783 0.02092 0.02210 0.02365 0.02416 0.02589 0.02825 0.02865 0.03149 0.03606 0.03802 0.04224 0.05206 0.05280 0.06321 0.06424 0.09913 0.10605 0.10715 0.10990 0.11070 0.11199 0.11621 0.11892 0.12258 0.12369 0.12756 0.13393 0.13536 0.14625 0.16333 0.16883 0.17583 0.18138 0.18560 0.19487 0.19957 0.20680 0.20783 0.21366 0.23136 0.24744 0.25807 0.26318 0.27404 0.28702 0.31066 0.32612 0.33410 0.33961 0.34084 0.34274 0.34370 0.34833 0.35046 0.35308 0.35661 0.35952 0.36469 0.36846 0.37040 0.38190 0.39449 0.39761 0.41697 0.44256 0.44676 0.47204 0.48397 0.50331 0.53339 0.55192 0.62755 -4.48813918e-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 R26 R27 R28 R29 R30 R31 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 2.60346 2.68997 2.04951 2.69849 2.97890 2.68486 2.57455 2.66461 2.67900 2.60905 2.05317 2.61460 2.58139 2.05141 2.67140 2.04755 2.05487 2.47522 2.96581 2.97886 2.07657 2.06262 2.07023 2.08062 2.06508 2.06768 1.90237 2.73734 2.06624 2.05977 2.07547 2.14415 2.07260 2.06632 2.06825 2.06680 2.14657 2.08116 2.07014 2.13138 2.09729 2.04965 2.13621 2.10930 2.07673 2.09714 2.06530 2.10732 2.11035 2.08523 2.08495 2.11300 2.07194 2.11957 2.09166 2.08821 2.16038 2.03459 2.06768 2.12636 2.07823 2.07580 1.85656 2.00198 1.95680 1.85790 1.85979 1.92125 1.86628 2.00297 1.96270 1.86764 1.84377 1.91045 1.99549 2.13059 2.00447 1.93703 1.89274 1.97187 1.87451 1.89212 1.89267 -0.04697 3.03649 3.11132 -0.08840 0.03978 -3.07982 -3.11846 0.04513 0.02115 -3.08705 -3.05949 0.11549 -2.32108 0.73935 0.75961 -2.46314 0.01047 -3.12300 3.11745 -0.01602 3.12301 0.01582 -0.01796 3.13037 3.11510 -0.01976 0.00585 -3.14055 -3.12743 0.00935 -0.00607 3.11349 3.12871 -0.03492 -2.86459 -0.31890 0.29957 2.84526 0.00368 3.14019 -3.13302 0.00349 3.13460 -0.00423 -0.00200 -3.14082 -0.00551 3.13877 -1.75595 0.29289 2.50082 1.46669 -2.76765 -0.55972 -1.58564 0.48253 2.68144 1.47716 -2.73785 -0.53894 1.20113 -3.02697 -0.92834 -2.53917 -0.48408 1.61456 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00002 -0.00009 0.00011 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00003 -0.00004 0.00006 -0.00010 0.00005 -0.00007 0.00011 -0.00004 0.00018 0.00007 -0.00022 0.00011 -0.00005 -0.00007 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00003 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00003 -0.00042 -0.00033 -0.00045 -0.00036 0.00002 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00008 -0.00002 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00109 0.00098 0.00090 0.00099 0.00089 0.00080 -0.00152 -0.00122 -0.00145 -0.00143 -0.00113 -0.00136 0.00003 0.00003 0.00002 -0.00004 -0.00004 -0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00004 0.00004 -0.00001 -0.00016 0.00007 0.00008 -0.00003 -0.00005 0.00007 -0.00013 0.00004 0.00006 0.00000 -0.00003 0.00004 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00018 -0.00002 -0.00015 0.00001 0.00004 -0.00001 0.00001 0.00005 0.00004 0.00019 0.00017 -0.00011 -0.00015 -0.00024 -0.00029 -0.00002 -0.00004 -0.00001 -0.00003 0.00003 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00002 0.00000 0.00003 0.00001 0.00000 0.00006 0.00003 0.00009 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00006 -0.00017 0.00005 -0.00001 -0.00013 0.00010 0.00000 -0.00006 0.00008 -0.00005 -0.00011 0.00004 -0.00005 -0.00005 -0.00005 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 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 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00012 0.00012 -0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00007 -0.00005 -0.00010 -0.00003 0.00013 -0.00011 0.00006 0.00003 0.00005 0.00011 -0.00015 0.00011 -0.00009 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00020 -0.00003 -0.00018 0.00002 0.00003 0.00001 0.00002 0.00003 0.00003 0.00020 0.00020 -0.00053 -0.00048 -0.00069 -0.00064 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00103 0.00081 0.00095 0.00098 0.00076 0.00090 -0.00152 -0.00128 -0.00137 -0.00148 -0.00124 -0.00132 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 2.60346 2.68997 2.04951 2.69850 2.97889 2.68486 2.57455 2.66461 2.67899 2.60904 2.05317 2.61460 2.58138 2.05141 2.67140 2.04755 2.05487 2.47522 2.96580 2.97887 2.07657 2.06263 2.07022 2.08061 2.06508 2.06769 1.90237 2.73735 2.06624 2.05977 2.07547 2.14417 2.07258 2.06632 2.06825 2.06668 2.14669 2.08114 2.07017 2.13137 2.09730 2.04966 2.13619 2.10930 2.07673 2.09714 2.06529 2.10732 2.11036 2.08522 2.08495 2.11300 2.07194 2.11957 2.09166 2.08821 2.16038 2.03459 2.06768 2.12634 2.07830 2.07575 1.85645 2.00195 1.95693 1.85779 1.85985 1.92129 1.86633 2.00308 1.96255 1.86775 1.84369 1.91041 1.99549 2.13059 2.00447 1.93703 1.89274 1.97187 1.87451 1.89212 1.89267 -0.04702 3.03630 3.11129 -0.08858 0.03980 -3.07979 -3.11845 0.04515 0.02119 -3.08702 -3.05929 0.11569 -2.32160 0.73887 0.75892 -2.46379 0.01046 -3.12302 3.11745 -0.01604 3.12303 0.01583 -0.01797 3.13035 3.11509 -0.01976 0.00586 -3.14054 -3.12743 0.00935 -0.00606 3.11348 3.12872 -0.03492 -2.86460 -0.31892 0.29957 2.84525 0.00368 3.14019 -3.13302 0.00349 3.13459 -0.00424 -0.00201 -3.14083 -0.00551 3.13878 -1.75492 0.29370 2.50177 1.46767 -2.76690 -0.55883 -1.58717 0.48124 2.68007 1.47569 -2.73909 -0.54026 1.20110 -3.02700 -0.92836 -2.53920 -0.48411 1.61453 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.004026 0.000604 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.146335e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 3 3 4 4 5 5 6 8 8 10 10 11 11 16 16 17 17 17 21 21 21 25 25 27 27 27 2 6 7 3 16 4 15 5 8 6 9 25 10 12 11 13 14 15 17 21 18 19 20 22 23 24 26 27 28 29 30 1.3777 1.4235 1.0846 1.428 1.5764 1.4208 1.3624 1.41 1.4177 1.3806 1.0865 1.3836 1.366 1.0856 1.4136 1.0835 1.0874 1.3098 1.5694 1.5763 1.0989 1.0915 1.0955 1.101 1.0928 1.0942 1.0067 1.4485 1.0934 1.09 1.0983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 10 8 8 11 10 10 14 3 2 2 17 16 16 16 18 18 19 16 16 16 22 22 23 6 6 26 25 25 25 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 10 10 10 11 11 11 15 16 16 16 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 27 27 27 27 27 27 6 7 7 3 16 16 4 15 15 5 8 8 6 9 9 5 25 25 10 12 12 11 13 13 14 15 15 11 17 21 21 18 19 20 19 20 20 22 23 24 23 24 24 26 27 27 28 29 30 29 30 30 122.8507 118.7513 118.3913 118.502 118.4192 122.9896 119.2416 118.6105 122.119 120.1661 117.4363 122.3958 120.854 118.9879 120.157 118.3331 120.7406 120.914 119.4746 119.4588 121.066 118.7136 121.4425 119.8432 119.6458 123.7804 116.5736 118.4695 121.8314 119.0738 118.9347 106.373 114.7052 112.1161 106.4496 106.5579 110.0798 106.9302 114.7618 112.4547 107.0079 105.6404 109.4605 114.3334 122.0741 114.8477 110.9839 108.4461 112.9797 107.4012 108.4104 108.4421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 16 16 1 1 3 3 2 2 15 15 2 4 3 3 8 8 3 3 5 5 4 4 9 9 1 1 5 5 4 4 12 12 8 8 13 13 10 14 2 2 2 21 21 21 2 2 2 17 17 17 6 6 6 26 26 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 11 11 16 16 16 16 16 16 16 16 16 16 16 16 25 25 25 25 25 2 2 2 2 6 6 6 6 3 3 3 3 16 16 16 16 4 4 4 4 15 15 5 5 5 5 8 8 8 8 6 6 6 6 25 25 25 25 10 10 10 10 11 11 11 11 15 15 17 17 17 17 17 17 21 21 21 21 21 21 27 27 27 27 27 3 16 3 16 5 25 5 25 4 15 4 15 17 21 17 21 5 8 5 8 11 11 6 9 6 9 10 12 10 12 1 25 1 25 26 27 26 27 11 13 11 13 14 15 14 15 3 3 18 19 20 18 19 20 22 23 24 22 23 24 28 29 30 28 29 -2.6913 173.9783 178.2654 -5.065 2.279 -176.4606 -178.6744 2.5859 1.2121 -176.8751 -175.2957 6.6172 -132.9879 42.3619 43.5226 -141.1276 0.5997 -178.9349 178.6169 -0.9177 178.9355 0.9062 -1.029 179.3569 178.4818 -1.1323 0.3352 -179.9405 -179.1883 0.536 -0.3478 178.3896 179.2619 -2.0008 -164.1291 -18.2719 17.164 163.0211 0.2107 179.9197 -179.509 0.2 179.5993 -0.2422 -0.1144 -179.9559 -0.3156 179.8384 -100.6087 16.7812 143.2863 84.0352 -158.5749 -32.0698 -90.8508 27.6467 153.635 84.6352 -156.8673 -30.879 68.8194 -173.4327 -53.1897 -145.4835 -27.7357 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 7 No pseudopotential on this center. 16 5 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 7 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No 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0.00207 -0.00937 0.04106 0.00265 -0.00059 -0.00537 0.00410 0.00462 -0.03394 -0.09100 0.00401 -0.01639 0.07617 0.00214 0.00043 -0.00519 0.01063 0.00872 -0.02228 -0.06156 0.00228 -0.02078 0.08516 0.06797 0.21582 -0.16670 -0.05001 0.06015 -0.00206 -0.00044 -0.00607 0.00691 0.00485 0.07107 1.06738 -0.55672 -0.51499 0.03133 0.00034 0.00071 -0.00003 -0.00057 -0.00050 0.00202 0.00315 -0.00138 -0.00019 -0.00143 -0.00070 -0.00137 -0.00003 0.00035 0.00030 -0.00156 -0.00023 0.00057 0.00021 -0.00023 -0.00116 -0.00234 0.00027 0.00039 0.00017 -0.00255 -0.00497 0.00355 0.00173 -0.00019 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 H 1S 2S 3S 4S 5PX 5PY 5PZ 8 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 11 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 16 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 17 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 22 H 1S 2S 3S 4S 5PX 5PY 5PZ 23 H 1S 2S 3S 4S 5PX 5PY 5PZ 24 H 1S 2S 3S 4S 5PX 5PY 5PZ 25 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 27 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 28 H 1S 2S 3S 4S 5PX 5PY 5PZ 29 H 1S 2S 3S 4S 5PX 5PY 5PZ 30 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|11 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10439 0.88468 0.23936 0.22337 0.17638 0.75224 0.53132 0.51249 0.44439 0.45206 0.25004 0.20232 0.38973 -0.53376 0.01849 0.03817 -0.03519 0.00406 0.00719 0.00698 0.01616 0.02234 1.10447 0.88467 0.23251 0.24095 0.15874 0.75889 0.52853 0.56071 0.41066 0.45828 0.14407 0.19781 0.36193 -0.30044 -0.10378 -0.08726 -0.05648 0.00367 0.01172 0.00573 0.01526 0.01888 1.10446 0.88478 0.22241 0.23229 0.17570 0.75859 0.51154 0.53243 0.45427 0.40929 0.06550 0.22159 0.35346 0.63171 0.23314 0.60157 0.16360 0.00573 0.01511 0.00977 0.03278 0.03448 1.10439 0.88480 0.23564 0.23375 0.16854 0.75903 0.53625 0.53454 0.44107 0.38211 0.18364 0.18649 0.35426 -0.89498 -0.12983 -0.24117 -0.09305 0.00461 0.01439 0.00889 0.02354 0.02247 1.10429 0.88476 0.23216 0.22535 0.18983 0.74533 0.52282 0.50948 0.47359 0.43328 0.16947 0.25119 0.39675 0.37566 -0.12891 0.25412 0.04361 0.00417 0.01009 0.00428 0.01862 0.01674 1.10451 0.88477 0.21765 0.24055 0.16845 0.76371 0.50502 0.54502 0.43768 0.35296 0.03215 0.15296 0.32234 0.41328 -0.00729 0.46181 -0.02679 0.00623 0.02611 0.01138 0.02987 0.02686 0.27373 0.48483 0.05716 -0.09380 0.01006 0.00914 0.00650 1.10444 0.88464 0.24280 0.22918 0.16465 0.75928 0.53847 0.52007 0.42175 0.45074 0.15063 0.24245 0.34972 -0.64374 -0.04770 0.06965 0.04123 0.00377 0.01193 0.00412 0.02085 0.01872 0.27110 0.49631 0.05776 -0.04212 0.00463 0.01401 0.00693 1.10438 0.88467 0.23921 0.23148 0.17148 0.75291 0.52922 0.52613 0.43848 0.46741 0.21536 0.20482 0.37155 0.46757 0.12865 -0.00158 0.00670 0.00396 0.00752 0.00678 0.01728 0.02045 1.10449 0.88466 0.23313 0.23202 0.16759 0.76132 0.52069 0.51869 0.42655 0.44828 0.20800 0.12458 0.33582 -0.22187 -0.01615 0.08718 0.03027 0.00538 0.00793 0.01322 0.03661 0.02388 0.27173 0.49365 0.02966 -0.04418 0.00459 0.01426 0.00564 0.27154 0.49296 0.02191 -0.04365 0.01037 0.00833 0.00593 0.27408 0.49563 0.02996 -0.06184 0.01274 0.00485 0.00511 1.09562 0.89552 0.24601 0.31341 0.20874 0.88777 0.56365 0.67991 0.49083 0.78332 0.22344 0.43229 0.43346 -0.14087 -0.10037 -0.12812 -0.06219 0.00377 0.00637 0.00508 0.00772 0.01278 1.13285 0.85392 0.11196 0.20495 0.13400 0.66584 0.24441 0.42766 0.29311 0.35637 0.07043 0.04399 0.04404 -0.00581 -0.04731 0.00059 0.04312 0.02054 0.01635 0.02776 0.02776 0.02492 1.10421 0.88492 0.21839 0.21644 0.21660 0.72532 0.52037 0.51016 0.51454 0.50886 0.36640 0.35331 0.35355 0.19776 -0.00619 0.01790 0.00063 0.00504 0.00838 0.00676 0.00681 0.00415 0.26267 0.47800 0.04079 0.02601 0.01163 0.00571 0.00752 0.26978 0.47788 0.05708 -0.00963 0.00615 0.00732 0.01050 0.26825 0.48443 0.06517 0.01859 0.00652 0.01175 0.00565 1.10421 0.88494 0.21487 0.21886 0.21724 0.72387 0.51165 0.51545 0.51558 0.51988 0.37457 0.37576 0.34335 0.18491 -0.00546 0.00812 -0.00668 0.00367 0.00836 0.00814 0.00406 0.00640 0.26286 0.48386 0.04716 0.01194 0.01067 0.00676 0.00743 0.26963 0.47623 0.06190 0.00522 0.00631 0.00745 0.00997 0.26800 0.47905 0.05355 0.01564 0.00737 0.01057 0.00606 1.09522 0.89608 0.23859 0.24450 0.32364 0.83212 0.56102 0.57008 0.70722 0.68097 0.29678 0.34534 0.62027 -0.16961 -0.06395 -0.07659 0.01424 0.00308 0.00578 0.00227 0.01110 0.00619 0.27323 0.40864 0.00141 -0.01323 0.00735 0.01993 0.01520 1.10434 0.88500 0.20293 0.21533 0.21863 0.73336 0.49167 0.51481 0.52017 0.49879 0.25968 0.29312 0.31289 0.10913 0.04279 0.01984 0.00752 0.01696 0.00883 0.01410 0.00987 0.01610 0.27315 0.48367 0.05843 -0.00657 0.00408 0.01051 0.00695 0.27242 0.48448 0.03607 -0.00950 0.01047 0.00619 0.00506 0.27233 0.48102 0.05322 -0.01080 0.00376 0.00502 0.01234 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 C C C C C C H C H C C H H H N B C H H H C H H H N H C H H H 0.292818 0.450478 -1.654175 1.280633 -0.736676 -0.669216 0.252370 0.462357 0.191371 -0.794442 0.067758 0.224650 0.232612 0.239467 0.141883 0.308550 -0.734315 0.167679 0.180926 0.139649 -0.731748 0.169327 0.163299 0.159765 -0.144357 0.287473 -0.495841 0.169777 0.194810 0.183120 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 49 50 51 52 53 54 55 56 57 58 O O O O O V V V V V -0.381086 -0.368564 -0.336230 -0.315483 -0.271885 0.002462 0.037472 0.044937 0.046161 0.047198 1.247480 1.313955 1.841544 1.215634 1.447264 1.297574 0.147508 0.451804 0.648158 0.282955 5.980053168737D+02 -2.8528 2.6604 -0.4282 3.9243 -59.9365 -73.2058 -95.3093 -9.7583 4.2611 0.1049 16.2140 2.9447 -19.1587 -9.7583 4.2611 0.1049 494.9851 -294.3345 20.4557 177.2912 -42.4064 -20.0030 246.2959 -140.3175 12.4681 12.8214 -4706.0308 -2652.7781 -275.8378 414.1460 5.8925 694.9692 -44.6901 -171.8431 -94.6333 -1174.4686 -1140.0912 -611.3797 -111.2858 -44.4777 354.5805 Gaussian 16 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.95279999999997 AuxInfo=1/0/N:17,21,27,10,8,11,5,1,4,6,2,3,16,25,15/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2/rA:30nC3C3C3C3C3C3HC3HC3C3HHHN2BCHHHCHHHNHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s8;s10;s8;s10;s11;s3s11;s2;s16;s17;s17;s17;s16;s21;s21;s21;s6;s25;s25;s27;s27;s27;/rC:-3.9878,1.0738,-.2211;-2.6833,.6307,-.2162;-1.6399,1.5862,-.0226;-1.9778,2.9507,.1838;-3.3299,3.3498,.2089;-4.3428,2.4322,.0137;-4.7819,.3561,-.3963;-.9113,3.8699,.3488;-3.5669,4.3965,.3786;.3776,3.4204,.2975;.6083,2.0435,.0753;-1.1321,4.9206,.5095;1.2168,4.0951,.4182;1.6284,1.6703,.0251;-.3469,1.1611,-.0817;-2.4164,-.9175,-.3449;-1.4137,-1.6662,.6023;-.4835,-1.7926,.031;-1.1478,-1.1194,1.5088;-1.7619,-2.6728,.8587;-3.258,-1.7564,-1.3807;-4.1468,-2.1266,-.8466;-3.6165,-1.1907,-2.2442;-2.7274,-2.6494,-1.7246;-5.6708,2.8163,.0709;-5.8194,3.8086,-.0114;-6.7333,1.9946,-.4715;-6.8627,1.0828,.1179;-7.6663,2.5551,-.4139;-6.5631,1.7098,-1.5184; Quinoline_Me_6NHMe 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 R30 R31 1 1 1 2 2 3 3 4 4 5 5 6 8 8 10 10 11 11 16 16 17 17 17 21 21 21 25 25 27 27 27 2 6 7 3 16 4 15 5 8 6 9 25 10 12 11 13 14 15 17 21 18 19 20 22 23 24 26 27 28 29 30 1.3777 1.4235 1.0846 1.428 1.5764 1.4208 1.3624 1.41 1.4177 1.3806 1.0865 1.3836 1.366 1.0856 1.4136 1.0835 1.0874 1.3098 1.5694 1.5763 1.0989 1.0915 1.0955 1.101 1.0928 1.0942 1.0067 1.4485 1.0934 1.09 1.0983 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 10 8 8 11 10 10 14 3 2 2 17 16 16 16 18 18 19 16 16 16 22 22 23 6 6 26 25 25 25 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 10 10 10 11 11 11 15 16 16 16 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 27 27 27 27 27 27 6 7 7 3 16 16 4 15 15 5 8 8 6 9 9 5 25 25 10 12 12 11 13 13 14 15 15 11 17 21 21 18 19 20 19 20 20 22 23 24 23 24 24 26 27 27 28 29 30 29 30 30 122.8507 118.7513 118.3913 118.502 118.4192 122.9896 119.2416 118.6105 122.119 120.1661 117.4363 122.3958 120.854 118.9879 120.157 118.3331 120.7406 120.914 119.4746 119.4588 121.066 118.7136 121.4425 119.8432 119.6458 123.7804 116.5736 118.4695 121.8314 119.0738 118.9347 106.373 114.7052 112.1161 106.4496 106.5579 110.0798 106.9302 114.7618 112.4547 107.0079 105.6404 109.4605 114.3334 122.0741 114.8477 110.9839 108.4461 112.9797 107.4012 108.4104 108.4421 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 2 2 7 7 1 1 16 16 1 1 3 3 2 2 15 15 2 4 3 3 8 8 3 3 5 5 4 4 9 9 1 1 5 5 4 4 12 12 8 8 13 13 10 14 2 2 2 21 21 21 2 2 2 17 17 17 6 6 6 26 26 26 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 11 11 16 16 16 16 16 16 16 16 16 16 16 16 25 25 25 25 25 25 2 2 2 2 6 6 6 6 3 3 3 3 16 16 16 16 4 4 4 4 15 15 5 5 5 5 8 8 8 8 6 6 6 6 25 25 25 25 10 10 10 10 11 11 11 11 15 15 17 17 17 17 17 17 21 21 21 21 21 21 27 27 27 27 27 27 3 16 3 16 5 25 5 25 4 15 4 15 17 21 17 21 5 8 5 8 11 11 6 9 6 9 10 12 10 12 1 25 1 25 26 27 26 27 11 13 11 13 14 15 14 15 3 3 18 19 20 18 19 20 22 23 24 22 23 24 28 29 30 28 29 30 -2.6913 173.9783 178.2654 -5.065 2.279 -176.4606 -178.6744 2.5859 1.2121 -176.8751 -175.2957 6.6172 -132.9879 42.3619 43.5226 -141.1276 0.5997 -178.9349 178.6169 -0.9177 178.9355 0.9062 -1.029 179.3569 178.4818 -1.1323 0.3352 -179.9405 -179.1883 0.536 -0.3478 178.3896 179.2619 -2.0008 -164.1291 -18.2719 17.164 163.0211 0.2107 179.9197 -179.509 0.2 179.5993 -0.2422 -0.1144 -179.9559 -0.3156 179.8384 -100.6087 16.7812 143.2863 84.0352 -158.5749 -32.0698 -90.8508 27.6467 153.635 84.6352 -156.8673 -30.879 68.8194 -173.4327 -53.1897 -145.4835 -27.7357 92.5074 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00026 0.00169 0.00225 0.00288 0.00392 0.00765 0.01190 0.01348 0.01518 0.01572 0.01714 0.01754 0.02079 0.02197 0.02320 0.02403 0.02567 0.02752 0.02817 0.03110 0.03751 0.03841 0.03949 0.05178 0.05200 0.06193 0.06289 0.09594 0.10246 0.10635 0.10787 0.10903 0.10912 0.11472 0.11691 0.12061 0.12251 0.12530 0.13115 0.13274 0.14315 0.15784 0.16712 0.17366 0.17931 0.18370 0.19361 0.19836 0.20416 0.20539 0.21153 0.22996 0.24259 0.25333 0.25687 0.26843 0.27826 0.30647 0.32200 0.32731 0.33242 0.33556 0.33648 0.33905 0.34298 0.34575 0.34796 0.35171 0.35433 0.35857 0.36268 0.36346 0.37287 0.38607 0.38862 0.40962 0.42992 0.43540 0.46151 0.47897 0.49362 0.52000 0.53475 0.57917 Angle between quadratic step and forces= 80.44 degrees. 1 2 0.00084330 0.00000074 0.00000066 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 2.60346 2.68997 2.04951 2.69849 2.97890 2.68486 2.57455 2.66461 2.67900 2.60905 2.05317 2.61460 2.58139 2.05141 2.67140 2.04755 2.05487 2.47522 2.96581 2.97886 2.07657 2.06262 2.07023 2.08062 2.06508 2.06768 1.90237 2.73734 2.06624 2.05977 2.07547 2.14415 2.07260 2.06632 2.06825 2.06680 2.14657 2.08116 2.07014 2.13138 2.09729 2.04965 2.13621 2.10930 2.07673 2.09714 2.06530 2.10732 2.11035 2.08523 2.08495 2.11300 2.07194 2.11957 2.09166 2.08821 2.16038 2.03459 2.06768 2.12636 2.07823 2.07580 1.85656 2.00198 1.95680 1.85790 1.85979 1.92125 1.86628 2.00297 1.96270 1.86764 1.84377 1.91045 1.99549 2.13059 2.00447 1.93703 1.89274 1.97187 1.87451 1.89212 1.89267 -0.04697 3.03649 3.11132 -0.08840 0.03978 -3.07982 -3.11846 0.04513 0.02115 -3.08705 -3.05949 0.11549 -2.32108 0.73935 0.75961 -2.46314 0.01047 -3.12300 3.11745 -0.01602 3.12301 0.01582 -0.01796 3.13037 3.11510 -0.01976 0.00585 -3.14055 -3.12743 0.00935 -0.00607 3.11349 3.12871 -0.03492 -2.86459 -0.31890 0.29957 2.84526 0.00368 3.14019 -3.13302 0.00349 3.13460 -0.00423 -0.00200 -3.14082 -0.00551 3.13877 -1.75595 0.29289 2.50082 1.46669 -2.76765 -0.55972 -1.58564 0.48253 2.68144 1.47716 -2.73785 -0.53894 1.20113 -3.02697 -0.92834 -2.53917 -0.48408 1.61456 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 -0.00001 -0.00017 0.00017 -0.00002 0.00004 -0.00002 0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00010 -0.00010 -0.00007 -0.00004 0.00012 -0.00011 0.00007 0.00002 0.00007 0.00016 -0.00022 0.00015 -0.00012 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00023 -0.00004 -0.00022 0.00003 0.00004 0.00002 0.00002 0.00003 0.00003 0.00024 0.00024 -0.00077 -0.00075 -0.00097 -0.00095 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00005 0.00004 0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00114 0.00094 0.00103 0.00110 0.00090 0.00100 -0.00211 -0.00177 -0.00189 -0.00208 -0.00174 -0.00187 -0.00003 -0.00004 -0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 -0.00001 -0.00017 0.00017 -0.00002 0.00004 -0.00002 0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00010 -0.00010 -0.00007 -0.00004 0.00012 -0.00011 0.00007 0.00002 0.00007 0.00016 -0.00022 0.00015 -0.00012 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00023 -0.00004 -0.00022 0.00003 0.00004 0.00002 0.00002 0.00003 0.00003 0.00024 0.00024 -0.00077 -0.00075 -0.00097 -0.00095 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00005 0.00004 0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00114 0.00094 0.00103 0.00110 0.00090 0.00100 -0.00211 -0.00177 -0.00189 -0.00208 -0.00174 -0.00187 -0.00003 -0.00004 -0.00003 -0.00002 -0.00002 -0.00002 2.60348 2.68997 2.04951 2.69851 2.97888 2.68487 2.57455 2.66462 2.67900 2.60905 2.05317 2.61460 2.58139 2.05141 2.67140 2.04756 2.05488 2.47523 2.96582 2.97889 2.07657 2.06263 2.07022 2.08061 2.06508 2.06770 1.90237 2.73734 2.06625 2.05977 2.07547 2.14417 2.07258 2.06632 2.06824 2.06663 2.14674 2.08114 2.07018 2.13136 2.09731 2.04966 2.13618 2.10931 2.07672 2.09713 2.06528 2.10733 2.11036 2.08522 2.08495 2.11300 2.07193 2.11958 2.09167 2.08821 2.16039 2.03459 2.06769 2.12637 2.07833 2.07570 1.85649 2.00194 1.95691 1.85779 1.85986 1.92127 1.86636 2.00313 1.96248 1.86779 1.84366 1.91040 1.99550 2.13059 2.00447 1.93703 1.89274 1.97187 1.87450 1.89211 1.89267 -0.04702 3.03626 3.11128 -0.08862 0.03981 -3.07978 -3.11844 0.04516 0.02119 -3.08702 -3.05925 0.11573 -2.32185 0.73860 0.75864 -2.46409 0.01047 -3.12302 3.11745 -0.01603 3.12302 0.01583 -0.01798 3.13035 3.11509 -0.01976 0.00586 -3.14055 -3.12743 0.00935 -0.00607 3.11348 3.12871 -0.03492 -2.86456 -0.31886 0.29961 2.84531 0.00368 3.14019 -3.13302 0.00349 3.13459 -0.00423 -0.00200 -3.14083 -0.00551 3.13878 -1.75482 0.29382 2.50185 1.46780 -2.76675 -0.55872 -1.58776 0.48075 2.67954 1.47508 -2.73959 -0.54081 1.20109 -3.02701 -0.92837 -2.53919 -0.48410 1.61454 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.005753 0.000843 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.967752e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 3 3 4 4 5 5 6 8 8 10 10 11 11 16 16 17 17 17 21 21 21 25 25 27 27 27 2 6 7 3 16 4 15 5 8 6 9 25 10 12 11 13 14 15 17 21 18 19 20 22 23 24 26 27 28 29 30 1.3777 1.4235 1.0846 1.428 1.5764 1.4208 1.3624 1.41 1.4177 1.3806 1.0865 1.3836 1.366 1.0856 1.4136 1.0835 1.0874 1.3098 1.5694 1.5763 1.0989 1.0915 1.0955 1.101 1.0928 1.0942 1.0067 1.4485 1.0934 1.09 1.0983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 10 8 8 11 10 10 14 3 2 2 17 16 16 16 18 18 19 16 16 16 22 22 23 6 6 26 25 25 25 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 10 10 10 11 11 11 15 16 16 16 17 17 17 17 17 17 21 21 21 21 21 21 25 25 25 27 27 27 27 27 27 6 7 7 3 16 16 4 15 15 5 8 8 6 9 9 5 25 25 10 12 12 11 13 13 14 15 15 11 17 21 21 18 19 20 19 20 20 22 23 24 23 24 24 26 27 27 28 29 30 29 30 30 122.8507 118.7513 118.3913 118.502 118.4192 122.9896 119.2416 118.6105 122.119 120.1661 117.4363 122.3958 120.854 118.9879 120.157 118.3331 120.7406 120.914 119.4746 119.4588 121.066 118.7136 121.4425 119.8432 119.6458 123.7804 116.5736 118.4695 121.8314 119.0738 118.9347 106.373 114.7052 112.1161 106.4496 106.5579 110.0798 106.9302 114.7618 112.4547 107.0079 105.6404 109.4605 114.3334 122.0741 114.8477 110.9839 108.4461 112.9797 107.4012 108.4104 108.4421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 16 16 1 1 3 3 2 2 15 15 2 4 3 3 8 8 3 3 5 5 4 4 9 9 1 1 5 5 4 4 12 12 8 8 13 13 10 14 2 2 2 21 21 21 2 2 2 17 17 17 6 6 6 26 26 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 10 10 10 10 11 11 16 16 16 16 16 16 16 16 16 16 16 16 25 25 25 25 25 2 2 2 2 6 6 6 6 3 3 3 3 16 16 16 16 4 4 4 4 15 15 5 5 5 5 8 8 8 8 6 6 6 6 25 25 25 25 10 10 10 10 11 11 11 11 15 15 17 17 17 17 17 17 21 21 21 21 21 21 27 27 27 27 27 3 16 3 16 5 25 5 25 4 15 4 15 17 21 17 21 5 8 5 8 11 11 6 9 6 9 10 12 10 12 1 25 1 25 26 27 26 27 11 13 11 13 14 15 14 15 3 3 18 19 20 18 19 20 22 23 24 22 23 24 28 29 30 28 29 -2.6913 173.9783 178.2654 -5.065 2.279 -176.4606 -178.6744 2.5859 1.2121 -176.8751 -175.2957 6.6172 -132.9879 42.3619 43.5226 -141.1276 0.5997 -178.9349 178.6169 -0.9177 178.9355 0.9062 -1.029 179.3569 178.4818 -1.1323 0.3352 -179.9405 -179.1883 0.536 -0.3478 178.3896 179.2619 -2.0008 -164.1291 -18.2719 17.164 163.0211 0.2107 179.9197 -179.509 0.2 179.5993 -0.2422 -0.1144 -179.9559 -0.3156 179.8384 -100.6087 16.7812 143.2863 84.0352 -158.5749 -32.0698 -90.8508 27.6467 153.635 84.6352 -156.8673 -30.879 68.8194 -173.4327 -53.1897 -145.4835 -27.7357 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0.000000 1.377692 0.000000 2.411373 1.427978 0.000000 2.779705 2.457605 1.420765 0.000000 2.407889 2.827043 2.453612 1.410050 0.000000 1.423472 2.460066 2.832475 2.427190 1.380648 0.000000 1.084554 2.124081 3.394808 3.864058 3.381789 2.161177 0.000000 4.196231 3.735228 2.425788 1.417664 2.477897 3.735661 5.280492 0.000000 3.402496 3.913474 3.431044 2.157219 1.086490 2.143321 4.289640 2.707465 0.000000 4.983210 4.173173 2.745375 2.404467 3.709267 4.831126 6.040798 1.366011 4.064285 0.000000 4.706645 3.593842 2.296321 2.742724 4.151375 4.966750 5.667767 2.391622 4.802153 1.413644 0.000000 4.846306 4.619074 3.414575 2.168391 2.718112 4.092305 5.914013 1.085559 2.493990 2.138888 3.390461 0.000000 6.051844 5.255008 3.827472 3.401464 4.612141 5.817079 7.115273 2.141067 4.793323 1.083519 2.167221 2.491406 0.000000 5.653178 4.441841 3.269726 3.830030 5.238285 6.019660 6.557154 3.375397 5.877766 2.168297 1.087393 4.291803 2.490704 0.000000 3.644672 2.399672 1.362395 2.435770 3.711287 4.194346 4.518432 2.800339 4.587835 2.402728 1.309830 3.885884 3.362040 2.042643 0.000000 2.539709 1.576367 2.641089 3.928705 4.399022 3.880738 2.687071 5.066216 5.485046 5.199670 4.253585 6.038465 6.237675 4.816020 2.944962 0.000000 3.848588 2.749137 3.319529 4.669944 5.383930 5.071739 4.053581 5.564634 6.437537 5.401347 4.257657 6.593425 6.336020 4.551839 3.098247 1.569437 0.000000 4.534272 3.282159 3.571522 4.975351 5.880259 5.722117 4.824435 5.687515 6.923288 5.290292 3.988642 6.761352 6.140454 4.056041 2.958923 2.154753 1.098875 0.000000 3.983541 2.897698 3.147600 4.360050 5.140565 5.005721 4.360400 5.127882 6.128165 4.940022 3.891353 6.122137 5.828506 4.206047 2.893372 2.255307 1.091493 1.754470 0.000000 4.489726 3.594110 4.350846 5.667879 6.257184 5.782348 4.457534 6.617426 7.311816 6.482164 5.336118 7.627414 7.407414 5.572293 4.193395 2.226638 1.095520 1.758932 1.792371 0.000000 3.144444 2.717500 3.954216 5.122818 5.348432 4.545929 2.784641 6.336763 6.406940 6.544725 5.613177 7.257755 7.582884 6.131535 4.321349 1.576347 2.709591 3.113180 3.634263 2.844784 0.000000 3.264851 3.184676 4.555050 5.616502 5.636726 4.643378 2.601957 6.917841 6.662450 7.249037 6.391466 7.784001 8.311288 6.966308 5.082677 2.169776 3.127510 3.781722 3.944172 2.982327 1.101016 0.000000 3.059212 2.881171 4.068639 5.072623 5.168773 4.330223 2.676868 6.297020 6.172383 6.608744 5.804258 7.148657 7.641273 6.390964 4.571445 2.263206 3.630564 3.918462 4.492721 3.906903 1.092795 1.763607 0.000000 4.208493 3.610595 4.692501 5.963584 6.331814 5.608340 3.875389 7.078070 7.400841 7.111394 6.032385 8.052373 8.101606 6.379186 4.783906 2.235990 2.847320 2.975128 3.910379 2.757962 1.094170 1.749003 1.785532 0.000000 2.440085 3.712701 4.215465 3.697170 2.404847 1.383588 2.657246 4.882653 2.649144 6.082711 6.326470 5.021947 7.013883 7.388757 5.577392 4.970476 6.204678 6.939089 6.165643 6.784576 5.370176 5.253290 5.063206 6.462314 0.000000 3.298152 4.469438 4.733704 3.941136 2.541015 2.018805 3.625472 4.921761 2.360467 6.216893 6.666263 4.845531 7.055167 7.748823 6.079758 5.833359 7.054089 7.736049 6.958487 7.696029 6.277368 6.222689 5.901800 7.362149 1.006691 0.000000 2.906567 4.281058 5.129428 4.894711 3.725902 2.478122 2.549170 6.171352 4.064196 7.293082 7.362085 6.395071 8.270868 8.382705 6.452376 5.208850 6.546172 7.324924 6.694500 6.947573 5.193715 4.880078 4.796163 6.259744 1.448540 2.082599 0.000000 2.894806 4.216996 5.248892 5.230281 4.198616 2.860325 2.263208 6.575809 4.680941 7.610448 7.532639 6.908125 8.628007 8.511911 6.519358 4.897435 6.122326 6.997757 6.280474 6.377402 4.827051 4.313499 4.613632 5.867233 2.104324 2.921513 1.093409 0.000000 3.970257 5.345344 6.116382 5.733534 4.452411 3.353157 3.627114 6.923979 4.563361 8.121579 8.304869 7.010313 9.053951 9.347089 7.458453 6.294912 7.612324 8.407904 7.725953 7.988306 6.241604 5.873071 5.812260 7.293704 2.070143 2.268080 1.089985 1.759674 0.000000 2.952910 4.232359 5.146964 5.046070 4.015857 2.792672 2.502879 6.332188 4.449129 7.375489 7.353975 6.627073 8.364669 8.335798 6.403702 5.047290 6.512381 7.185296 6.818666 6.921656 4.791384 4.583417 4.197862 5.810122 2.132303 2.688726 1.098290 1.777727 1.775308 0.000000 0.7272874 0.5384145 0.3223322 1 -600.639030619 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.16D-14 1.08D-09 XBig12= 1.37D+02 5.60D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.16D-14 1.08D-09 XBig12= 1.34D+01 5.47D-01. 90 vectors produced by pass 2 Test12= 2.16D-14 1.08D-09 XBig12= 4.01D-01 1.32D-01. 90 vectors produced by pass 3 Test12= 2.16D-14 1.08D-09 XBig12= 4.77D-03 8.50D-03. 90 vectors produced by pass 4 Test12= 2.16D-14 1.08D-09 XBig12= 4.81D-05 6.67D-04. 90 vectors produced by pass 5 Test12= 2.16D-14 1.08D-09 XBig12= 3.58D-07 4.30D-05. 89 vectors produced by pass 6 Test12= 2.16D-14 1.08D-09 XBig12= 2.20D-09 3.22D-06. 40 vectors produced by pass 7 Test12= 2.16D-14 1.08D-09 XBig12= 1.11D-11 2.17D-07. 4 vectors produced by pass 8 Test12= 2.16D-14 1.08D-09 XBig12= 6.52D-14 2.29D-08. 2 vectors produced by pass 9 Test12= 2.16D-14 1.08D-09 XBig12= 4.08D-16 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 675 with 93 vectors. Isotropic polarizability for W= 0.000000 204.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 49 50 51 52 53 54 55 56 57 58 O O O O O V V V V V -0.381086 -0.368564 -0.336230 -0.315483 -0.271885 0.002462 0.037472 0.044937 0.046161 0.047198 1.247480 1.313954 1.841544 1.215634 1.447264 1.297574 0.147508 0.451805 0.648158 0.282954 5.980053170366D+02 PT7693S 2021-05-05T23:20:26.000 -10.31497 -10.30286 -10.30235 -10.29339 -10.29185 -10.28382 -10.27426 -10.24719 -10.23902 -6.84250 -1.04993 -1.04229 -0.94352 -0.90858 -0.85048 -0.84823 -0.80198 -0.78389 -0.76589 -0.74098 -0.71276 -0.70023 -0.62887 -0.61926 -0.60684 -0.56672 -0.55689 -0.53703 -0.53531 -0.51076 -0.50726 -0.50365 -0.50264 -0.49178 -0.48359 -0.48114 -0.46386 -0.46048 -0.45649 -0.44545 -0.43793 -0.39857 -0.38753 -0.38109 -0.36856 -0.33623 -0.31548 -0.27189 0.00246 0.03747 0.04494 0.04616 0.04720 0.05321 0.05935 0.06165 0.06527 0.07352 0.07941 0.08166 0.08509 0.09247 0.09794 0.10129 0.10464 0.11149 0.11429 0.11687 0.12621 0.12927 0.13367 0.13730 0.15096 0.15316 0.15361 0.15832 0.16136 0.16366 0.16457 0.16978 0.17431 0.17725 0.18004 0.18215 0.18437 0.18889 0.19083 0.20078 0.20189 0.20371 0.20756 0.21140 0.21550 0.21774 0.21952 0.22418 0.22635 0.22945 0.23427 0.23912 0.24175 0.24415 0.24997 0.25298 0.25469 0.26221 0.26676 0.26868 0.27117 0.27628 0.28290 0.28554 0.28683 0.29630 0.30028 0.30566 0.31318 0.31857 0.32354 0.32459 0.32583 0.33103 0.34057 0.34394 0.34593 0.35220 0.35342 0.35494 0.36505 0.36738 0.37047 0.37518 0.37814 0.38141 0.38609 0.39314 0.39603 0.39733 0.40500 0.40644 0.40938 0.41422 0.41988 0.42177 0.42518 0.43796 0.44929 0.45549 0.46473 0.46696 0.47988 0.49647 0.51319 0.53588 0.54191 0.56319 0.57042 0.57583 0.58601 0.59646 0.59965 0.62212 0.62505 0.63485 0.64780 0.65016 0.65462 0.66073 0.66619 0.67367 0.67485 0.68290 0.69392 0.70006 0.70530 0.71265 0.71856 0.72108 0.73601 0.74078 0.74636 0.75114 0.75894 0.76962 0.77414 0.78236 0.79045 0.79428 0.80186 0.80773 0.81370 0.82206 0.82725 0.83661 0.84066 0.84929 0.85619 0.86580 0.86891 0.88008 0.89084 0.89945 0.90805 0.92654 0.92923 0.94141 0.95737 0.95825 0.97887 0.98729 0.99152 1.00030 1.01506 1.01701 1.02257 1.02629 1.04235 1.04495 1.05362 1.06353 1.08213 1.09087 1.10097 1.12951 1.13543 1.14406 1.14772 1.15225 1.16434 1.17320 1.18432 1.19502 1.21083 1.21870 1.23518 1.23809 1.26626 1.29491 1.30760 1.33288 1.37798 1.38544 1.39497 1.40227 1.42788 1.44437 1.46440 1.47172 1.52463 1.53457 1.55341 1.55653 1.57473 1.58333 1.58784 1.59821 1.61558 1.61982 1.63531 1.64089 1.65212 1.65800 1.66671 1.67284 1.68112 1.68528 1.70930 1.72780 1.73176 1.74115 1.75086 1.76733 1.78078 1.78635 1.79068 1.79804 1.80666 1.82555 1.82955 1.83395 1.85253 1.86157 1.88045 1.88457 1.89750 1.90869 1.94178 1.94510 1.95326 1.97556 1.98782 1.99819 2.00225 2.00874 2.03009 2.04076 2.04177 2.07040 2.07831 2.10846 2.11304 2.12034 2.14691 2.15517 2.16960 2.17533 2.19359 2.21512 2.22406 2.24461 2.24845 2.26801 2.28328 2.29254 2.30739 2.34653 2.35719 2.36373 2.39008 2.42141 2.44660 2.45142 2.47741 2.50918 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37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|11 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10439 0.88468 0.23936 0.22337 0.17638 0.75224 0.53132 0.51249 0.44439 0.45206 0.25004 0.20232 0.38973 -0.53376 0.01849 0.03817 -0.03519 0.00406 0.00719 0.00698 0.01616 0.02234 1.10447 0.88467 0.23251 0.24095 0.15874 0.75889 0.52853 0.56071 0.41066 0.45828 0.14407 0.19781 0.36193 -0.30044 -0.10378 -0.08726 -0.05648 0.00367 0.01172 0.00573 0.01526 0.01888 1.10446 0.88478 0.22241 0.23229 0.17570 0.75859 0.51154 0.53243 0.45427 0.40929 0.06550 0.22159 0.35346 0.63171 0.23314 0.60157 0.16360 0.00573 0.01511 0.00977 0.03278 0.03448 1.10439 0.88480 0.23564 0.23375 0.16854 0.75903 0.53625 0.53454 0.44107 0.38211 0.18364 0.18649 0.35426 -0.89498 -0.12983 -0.24117 -0.09305 0.00461 0.01439 0.00889 0.02354 0.02247 1.10429 0.88476 0.23216 0.22535 0.18983 0.74533 0.52282 0.50948 0.47359 0.43328 0.16947 0.25119 0.39675 0.37566 -0.12891 0.25412 0.04361 0.00417 0.01009 0.00428 0.01862 0.01674 1.10451 0.88477 0.21765 0.24055 0.16845 0.76371 0.50502 0.54502 0.43768 0.35296 0.03215 0.15296 0.32234 0.41328 -0.00729 0.46181 -0.02679 0.00623 0.02611 0.01138 0.02987 0.02686 0.27373 0.48483 0.05716 -0.09380 0.01006 0.00914 0.00650 1.10444 0.88464 0.24280 0.22918 0.16465 0.75928 0.53847 0.52007 0.42175 0.45074 0.15063 0.24245 0.34972 -0.64374 -0.04770 0.06965 0.04123 0.00377 0.01193 0.00412 0.02085 0.01872 0.27110 0.49631 0.05776 -0.04212 0.00463 0.01401 0.00693 1.10438 0.88467 0.23921 0.23148 0.17148 0.75291 0.52922 0.52613 0.43848 0.46741 0.21536 0.20482 0.37155 0.46757 0.12865 -0.00158 0.00670 0.00396 0.00752 0.00678 0.01728 0.02045 1.10449 0.88466 0.23313 0.23202 0.16759 0.76132 0.52069 0.51869 0.42655 0.44828 0.20800 0.12458 0.33582 -0.22187 -0.01615 0.08718 0.03027 0.00538 0.00793 0.01322 0.03661 0.02388 0.27173 0.49365 0.02966 -0.04418 0.00459 0.01426 0.00564 0.27154 0.49296 0.02191 -0.04365 0.01037 0.00833 0.00593 0.27408 0.49563 0.02996 -0.06184 0.01274 0.00485 0.00511 1.09562 0.89552 0.24601 0.31341 0.20874 0.88777 0.56365 0.67991 0.49083 0.78332 0.22344 0.43229 0.43346 -0.14087 -0.10037 -0.12812 -0.06219 0.00377 0.00637 0.00508 0.00772 0.01278 1.13285 0.85392 0.11196 0.20495 0.13400 0.66584 0.24441 0.42766 0.29311 0.35637 0.07043 0.04399 0.04404 -0.00581 -0.04731 0.00059 0.04312 0.02054 0.01635 0.02776 0.02776 0.02492 1.10421 0.88492 0.21839 0.21644 0.21660 0.72532 0.52037 0.51016 0.51454 0.50886 0.36640 0.35331 0.35355 0.19776 -0.00619 0.01790 0.00063 0.00504 0.00838 0.00676 0.00681 0.00415 0.26267 0.47800 0.04079 0.02601 0.01163 0.00571 0.00752 0.26978 0.47788 0.05708 -0.00963 0.00615 0.00732 0.01050 0.26825 0.48443 0.06517 0.01859 0.00652 0.01175 0.00565 1.10421 0.88494 0.21487 0.21886 0.21724 0.72387 0.51165 0.51545 0.51558 0.51988 0.37457 0.37576 0.34335 0.18491 -0.00546 0.00812 -0.00668 0.00367 0.00836 0.00814 0.00406 0.00640 0.26286 0.48386 0.04716 0.01194 0.01067 0.00676 0.00743 0.26963 0.47623 0.06190 0.00522 0.00631 0.00745 0.00997 0.26800 0.47905 0.05355 0.01564 0.00737 0.01057 0.00606 1.09522 0.89608 0.23859 0.24450 0.32364 0.83212 0.56102 0.57008 0.70722 0.68097 0.29678 0.34534 0.62027 -0.16961 -0.06395 -0.07659 0.01424 0.00308 0.00578 0.00227 0.01110 0.00619 0.27323 0.40864 0.00141 -0.01323 0.00735 0.01993 0.01520 1.10434 0.88500 0.20293 0.21533 0.21863 0.73336 0.49167 0.51481 0.52017 0.49879 0.25968 0.29312 0.31289 0.10913 0.04279 0.01984 0.00752 0.01696 0.00883 0.01410 0.00987 0.01610 0.27315 0.48367 0.05843 -0.00657 0.00408 0.01051 0.00695 0.27242 0.48448 0.03607 -0.00950 0.01047 0.00619 0.00506 0.27233 0.48102 0.05322 -0.01080 0.00376 0.00502 0.01234 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 C C C C C C H C H C C H H H N B C H H H C H H H N H C H H H 0.292818 0.450478 -1.654175 1.280633 -0.736676 -0.669215 0.252370 0.462357 0.191371 -0.794442 0.067758 0.224650 0.232612 0.239467 0.141883 0.308550 -0.734315 0.167679 0.180926 0.139649 -0.731748 0.169327 0.163299 0.159765 -0.144357 0.287473 -0.495841 0.169777 0.194810 0.183120 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 8 10 11 15 16 17 21 25 27 C C C C C C C C C N B C C N C 0.545188 0.450478 -1.654175 1.280633 -0.545306 -0.669215 0.687007 -0.561830 0.307225 0.141883 0.308550 -0.246062 -0.239357 0.143116 0.051867 0.00000 276.633 9.773 216.495 13.675 15.553 119.820 247.784 4.249 202.187 5.940 12.808 126.728 -10.5241 -5.9556 -0.0004 0.0005 0.0006 3.4409 28.8665 64.7444 79.6533 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.0417 64.7250 79.6475 88.9602 122.1583 125.4557 155.8436 180.4326 195.1811 221.2353 268.7857 291.6819 318.5801 343.1347 368.0274 413.0999 450.2628 453.5854 462.6626 541.2293 555.4369 596.1668 623.9212 645.1134 670.5055 684.5577 771.3132 807.0853 810.6430 822.3845 846.4970 874.3760 895.9775 902.9022 921.7143 940.3439 970.6900 1007.2170 1012.1921 1063.1934 1097.2230 1148.1631 1149.0404 1151.6385 1167.3159 1192.2065 1220.8897 1269.6831 1283.2841 1310.6517 1324.5864 1335.5543 1371.2750 1411.0945 1421.8928 1440.8322 1448.9394 1450.1570 1469.6198 1474.0303 1476.0136 1491.8165 1494.1471 1522.0658 1540.5451 1565.7863 1639.9807 1671.5414 1682.3589 3006.7125 3010.8507 3023.6459 3083.4561 3083.6140 3087.4948 3125.6078 3133.2373 3144.2476 3160.5528 3169.5136 3184.2432 3196.4834 3214.0822 3663.6997 2.4442 3.1450 1.3943 2.2570 3.5928 2.7969 1.0530 3.1584 3.4523 1.3468 2.4008 2.5310 3.5120 3.0723 2.1104 2.3711 3.1077 3.3933 3.2353 3.7321 4.5345 3.3783 4.4499 3.9347 2.5767 1.3519 4.1944 1.3379 2.8952 4.0427 1.4322 1.7827 3.0662 1.7796 1.9585 3.1256 1.3923 3.5672 1.3405 2.4280 1.9038 2.2049 1.7316 1.8807 1.4905 1.8358 2.1369 2.0741 1.5356 2.3698 1.4469 1.5274 2.1062 3.8465 2.6224 1.0680 1.1237 2.2101 1.0899 1.4993 1.0778 1.6123 1.1004 1.1146 3.4888 2.3587 6.8528 5.4107 6.5591 1.0473 1.0464 1.0404 1.0930 1.0867 1.0925 1.1029 1.1000 1.0994 1.0898 1.0912 1.0898 1.0893 1.0974 1.0767 0.0011 0.0078 0.0052 0.0105 0.0316 0.0259 0.0151 0.0606 0.0775 0.0388 0.1022 0.1269 0.2100 0.2131 0.1684 0.2384 0.3712 0.4113 0.4080 0.6441 0.8242 0.7074 1.0206 0.9648 0.6825 0.3733 1.4702 0.5134 1.1210 1.6109 0.6046 0.8030 1.4502 0.8548 0.9803 1.6284 0.7730 2.1322 0.8092 1.6171 1.3504 1.7126 1.3470 1.4696 1.1967 1.5374 1.8766 1.9700 1.4900 2.3985 1.4957 1.6052 2.3335 4.5126 3.1238 1.3063 1.3900 2.7383 1.3869 1.9193 1.3834 2.1141 1.4474 1.5214 4.8784 3.4072 10.8592 8.9072 10.9378 5.5784 5.5889 5.6041 6.1225 6.0878 6.1358 6.3480 6.3627 6.4037 6.4142 6.4586 6.5104 6.5577 6.6791 8.5149 0.5280 2.4303 1.5946 4.9662 0.3193 1.1525 0.5103 4.1068 1.7207 0.6834 3.9378 8.2220 2.3951 28.0071 17.8106 102.8159 26.8357 17.7191 17.0926 5.9997 9.1417 8.3276 6.0303 18.8936 2.5277 8.5446 10.7968 23.0441 4.7640 13.3960 4.9486 55.8938 4.6949 29.9370 12.2380 14.7874 0.1243 8.9497 0.8373 1.3724 3.1697 29.7448 44.6435 41.7396 43.4981 46.6559 31.8519 100.2683 15.4235 106.4577 95.3695 93.6880 57.0790 1.2387 65.9116 3.8713 18.9225 96.4368 5.7596 16.7584 11.1414 18.4036 14.7517 41.8487 160.3597 7.1261 53.3431 254.5088 98.3611 104.2921 3.0930 7.3985 37.7016 22.0317 32.7466 30.4079 33.3125 25.7269 31.2557 20.7860 13.5964 13.1211 24.9371 35.6199 -0.02 0.00 0.03 -0.02 0.00 0.03 -0.02 -0.01 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.02 0.00 0.05 0.01 -0.01 -0.05 0.00 0.01 -0.03 0.00 -0.02 -0.05 -0.01 -0.03 -0.03 0.02 0.00 -0.06 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0.636 1.847 2.178 10 0.648 1.809 1.949 11 0.673 1.731 1.604 12 0.687 1.689 1.464 13 0.705 1.638 1.317 14 0.722 1.589 1.198 15 0.741 1.538 1.088 16 0.777 1.442 0.916 17 0.809 1.360 0.795 18 0.812 1.353 0.785 19 0.820 1.333 0.758 20 0.896 1.159 0.563 21 0.911 1.128 0.533 22 0.954 1.040 0.456 0.141512e-94 -94.849206 -218.398368 0.301884e+20 19.479841 44.853991 0.112732e+06 5.052047 11.632769 0.100000e+01 0.000000 0.000000 0.109620e+09 8.039889 18.512528 0.244289e+07 6.387905 14.708694 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8528 2.6604 -0.4282 3.9243 -59.9365 -73.2058 -95.3093 -9.7583 4.2611 0.1049 16.2140 2.9447 -19.1587 -9.7583 4.2611 0.1049 494.9851 -294.3345 20.4557 177.2912 -42.4064 -20.0030 246.2959 -140.3175 12.4681 12.8214 -4706.0309 -2652.7781 -275.8378 414.1460 5.8925 694.9692 -44.6901 -171.8431 -94.6333 -1174.4686 -1140.0912 -611.3797 -111.2858 -44.4777 354.5805 Gaussian 16 05-May-2021 Gaussian 16 30-May-2019 EM64W-G16RevC.01 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.95279999999997 AuxInfo=1/0/N:17,21,27,10,8,11,5,1,4,6,2,3,16,25,15/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2/rA:30nC3C3C3C3C3C3HC3HC3C3HHHN2BCHHHCHHHNHCHHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s8;s10;s8;s10;s11;s3s11;s2;s16;s17;s17;s17;s16;s21;s21;s21;s6;s25;s25;s27;s27;s27;/rC:-3.9878,1.0738,-.2211;-2.6833,.6307,-.2162;-1.6399,1.5862,-.0226;-1.9778,2.9507,.1838;-3.3299,3.3498,.2089;-4.3428,2.4322,.0137;-4.7819,.3561,-.3963;-.9113,3.8699,.3488;-3.5669,4.3965,.3786;.3776,3.4204,.2975;.6083,2.0435,.0753;-1.1321,4.9206,.5095;1.2168,4.0951,.4182;1.6284,1.6703,.0251;-.3469,1.1611,-.0817;-2.4164,-.9175,-.3449;-1.4137,-1.6662,.6023;-.4835,-1.7926,.031;-1.1478,-1.1194,1.5088;-1.7619,-2.6728,.8587;-3.258,-1.7564,-1.3807;-4.1468,-2.1266,-.8466;-3.6165,-1.1907,-2.2442;-2.7274,-2.6494,-1.7246;-5.6708,2.8163,.0709;-5.8194,3.8086,-.0114;-6.7333,1.9946,-.4715;-6.8627,1.0828,.1179;-7.6663,2.5551,-.4139;-6.5631,1.7098,-1.5184; NProcShared=10 Mem=30GB OldChk=Quinoline_Me_6NHMe.chk Chk=Quinoline_Me_6NHMe_NBO.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,29=2,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/28=1,40=1,73=1,96=20/1,7 99/5=1,9=1/99 Quinoline_Me_6NHMe_NBO Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Quinoline_Me_6NHMe_NBO.chk" Charge = 0 Multiplicity = 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 7 No pseudopotential on this center. 16 5 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on 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0.00463 0.01401 0.00693 1.10438 0.88467 0.23921 0.23148 0.17148 0.75291 0.52922 0.52613 0.43848 0.46741 0.21536 0.20482 0.37155 0.46757 0.12865 -0.00158 0.00670 0.00396 0.00752 0.00678 0.01728 0.02045 1.10449 0.88466 0.23313 0.23202 0.16759 0.76132 0.52069 0.51869 0.42655 0.44828 0.20800 0.12458 0.33582 -0.22187 -0.01615 0.08718 0.03027 0.00538 0.00793 0.01322 0.03661 0.02388 0.27173 0.49365 0.02966 -0.04418 0.00459 0.01426 0.00564 0.27154 0.49296 0.02191 -0.04365 0.01037 0.00833 0.00593 0.27408 0.49563 0.02996 -0.06184 0.01274 0.00485 0.00511 1.09562 0.89552 0.24601 0.31341 0.20874 0.88777 0.56365 0.67991 0.49083 0.78332 0.22344 0.43229 0.43346 -0.14087 -0.10037 -0.12812 -0.06219 0.00377 0.00637 0.00508 0.00772 0.01278 1.13285 0.85392 0.11196 0.20495 0.13400 0.66584 0.24441 0.42766 0.29311 0.35637 0.07043 0.04399 0.04404 -0.00581 -0.04731 0.00059 0.04312 0.02054 0.01635 0.02776 0.02776 0.02492 1.10421 0.88492 0.21839 0.21644 0.21660 0.72532 0.52037 0.51016 0.51454 0.50886 0.36640 0.35331 0.35355 0.19776 -0.00619 0.01790 0.00063 0.00504 0.00838 0.00676 0.00681 0.00415 0.26267 0.47800 0.04079 0.02601 0.01163 0.00571 0.00752 0.26978 0.47788 0.05708 -0.00963 0.00615 0.00732 0.01050 0.26825 0.48443 0.06517 0.01859 0.00652 0.01175 0.00565 1.10421 0.88494 0.21487 0.21886 0.21724 0.72387 0.51165 0.51545 0.51558 0.51988 0.37457 0.37576 0.34335 0.18491 -0.00546 0.00812 -0.00668 0.00367 0.00836 0.00814 0.00406 0.00640 0.26286 0.48386 0.04716 0.01194 0.01067 0.00676 0.00743 0.26963 0.47623 0.06190 0.00522 0.00631 0.00745 0.00997 0.26800 0.47905 0.05355 0.01564 0.00737 0.01057 0.00606 1.09522 0.89608 0.23859 0.24450 0.32364 0.83212 0.56102 0.57008 0.70722 0.68097 0.29678 0.34534 0.62027 -0.16961 -0.06395 -0.07659 0.01424 0.00308 0.00578 0.00227 0.01110 0.00619 0.27323 0.40864 0.00141 -0.01323 0.00735 0.01993 0.01520 1.10434 0.88500 0.20293 0.21533 0.21863 0.73336 0.49167 0.51481 0.52017 0.49879 0.25968 0.29312 0.31289 0.10913 0.04279 0.01984 0.00752 0.01696 0.00883 0.01410 0.00987 0.01610 0.27315 0.48367 0.05843 -0.00657 0.00408 0.01051 0.00695 0.27242 0.48448 0.03607 -0.00950 0.01047 0.00619 0.00506 0.27233 0.48102 0.05322 -0.01080 0.00376 0.00502 0.01234 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 C C C C C C H C H C C H H H N B C H H H C H H H N H C H H H 0.292818 0.450477 -1.654175 1.280633 -0.736676 -0.669216 0.252370 0.462357 0.191371 -0.794442 0.067758 0.224650 0.232612 0.239467 0.141883 0.308550 -0.734315 0.167679 0.180926 0.139649 -0.731748 0.169327 0.163299 0.159765 -0.144357 0.287473 -0.495841 0.169777 0.194810 0.183120 0.00000 alpha 49 50 51 52 53 54 55 56 57 58 O O O O O V V V V V -0.381086 -0.368564 -0.336230 -0.315483 -0.271885 0.002462 0.037472 0.044937 0.046161 0.047198 1.247480 1.313955 1.841544 1.215634 1.447264 1.297574 0.147508 0.451804 0.648158 0.282954 5.980053167961D+02 -2.8528 2.6604 -0.4282 3.9243 -59.9365 -73.2058 -95.3093 -9.7583 4.2611 0.1049 16.2140 2.9447 -19.1587 -9.7583 4.2611 0.1049 494.9851 -294.3345 20.4557 177.2912 -42.4064 -20.0030 246.2959 -140.3175 12.4681 12.8214 -4706.0308 -2652.7781 -275.8378 414.1460 5.8925 694.9692 -44.6901 -171.8431 -94.6333 -1174.4686 -1140.0912 -611.3797 -111.2858 -44.4777 354.5805