Gaussian 16 18-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.99959999999987 AuxInfo=1/0/N:25,26,28,29,11,15,2,4,30,3,7,24,27,5,9,22,23,21,19/E:(1,2,3,4)(5,6)(12,13)(16,17)/CRV:7.3,8.3,10.3,11.3,14.3,15.3,18.4/rA:48nHC3C3C3C3HC3HC3HCHHHCHHHNHB4CCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;;s11;s11;s11;;s15;s15;s15;s9s11s15;;s5s20;s21;s21;s22;s22;s22;s23;s23;s23;s24s27;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;/rC:.4329,.8062,-.4618;1.4755,.5828,-.2463;2.4651,1.5307,-.5077;1.8347,-.6381,.3065;3.8344,1.3439,-.249;2.1478,2.4891,-.9057;3.1783,-.8793,.5799;1.0878,-1.398,.5235;4.1633,.0834,.3196;3.4612,-1.8383,1.0049;6.3597,-.5295,-.4848;6.2021,.2111,-1.2673;7.4167,-.4941,-.1932;6.1506,-1.5376,-.8949;5.7404,-1.1361,1.7453;5.5539,-2.2002,1.4943;6.7858,-1.0634,2.0688;5.1012,-.8703,2.5919;5.5243,-.2147,.6562;6.0466,2.1729,-.3334;4.8945,2.5844,-.4687;4.9125,3.2624,-2.0028;4.7341,3.7083,.764;5.9393,4.4137,-1.9735;5.421,2.2219,-3.013;3.5942,3.8067,-2.5853;5.7654,4.8273,.5209;3.3453,4.3457,.9426;5.0786,3.0314,2.0997;5.6932,5.4513,-.8754;5.978,4.9176,-2.9564;6.9373,3.9814,-1.8088;6.4222,1.8678,-2.7401;4.7561,1.349,-3.0436;5.4826,2.6307,-4.0362;3.7727,4.3296,-3.5402;2.8887,2.9962,-2.7973;3.0876,4.5139,-1.9212;5.6632,5.6183,1.2862;6.7725,4.4035,.6483;2.5868,3.5833,1.1505;3.3391,5.0556,1.7869;3.0119,4.8984,.0581;6.0541,2.5361,2.0458;5.0968,3.7531,2.9348;4.3405,2.2579,2.3452;6.4362,6.2574,-.958;4.7146,5.928,-1.0244; NProcShared=8 Mem=18GB OldChk=E:\Documents\Gaussian\BenzoFLP\Me_cycloMe2\H-\Me_cycloMe2-H-_DZ.chk Chk=Me_cycloMe2-H-.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 Me_cycloMe2-H- Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_cycloMe2-H-.chk" Charge = -1 Multiplicity = 1 Berny optimization. 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-0.99294 1.29089 0.24446 2.27104 -1.72832 -0.00518 3.11834 3.13641 -0.02326 -1.30514 2.64720 1.85429 -0.47656 0.80767 -3.10236 2.88006 -1.02996 -1.30548 1.06768 1.31167 -1.03754 -2.88456 1.04941 -0.81918 3.11480 3.11873 -1.13927 0.98016 -1.07502 0.95016 3.06959 0.86616 2.89134 -1.27242 3.12428 -1.01901 1.08481 1.08194 -3.06135 -0.95753 -0.85711 1.28278 -2.89659 -0.95487 -3.11503 1.14355 -3.00510 1.11793 -0.90667 1.29218 -0.86797 -2.89258 -1.01604 1.07463 -3.11165 1.00510 3.09577 -1.09051 3.01902 -1.17350 0.92341 3.01297 -1.20236 0.91296 0.88522 2.95308 -1.21479 -1.11832 0.94953 3.06486 0.92612 3.08612 -1.17290 -1.29985 0.86015 2.88432 2.97734 -1.14585 0.87832 1.03642 3.11661 -1.07036 -3.11338 -1.03320 1.06302 -1.09055 0.98963 3.08585 0.91594 3.03124 -1.15702 -1.12344 0.99187 3.08679 3.12859 -1.03929 1.05564 1.06574 -3.09463 -1.07150 -3.05336 -0.93055 1.09258 -1.03686 1.08595 3.10908 -1.04493 3.11554 1.09066 3.07316 0.95045 -1.07443 1.05761 -1.06510 -3.08998 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000187 0.000031 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.571948e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 15 15 15 15 20 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 2 3 4 5 6 7 8 9 21 9 10 19 12 13 14 19 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 30 39 40 41 42 43 44 45 46 47 48 1.0864 1.3932 1.3858 1.4039 1.0833 1.3908 1.086 1.4194 1.6454 1.4007 1.0849 1.4302 1.0871 1.0956 1.1077 1.4483 1.108 1.0951 1.0925 1.4422 1.2296 1.6748 1.6744 1.5417 1.5356 1.5401 1.5399 1.5378 1.5359 1.5294 1.1042 1.0989 1.0953 1.0968 1.1026 1.1024 1.0942 1.093 1.5301 1.1042 1.099 1.0942 1.1023 1.0935 1.0947 1.103 1.0965 1.0981 1.0975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 12 12 12 13 13 14 16 16 16 17 17 18 9 9 11 5 5 5 20 20 22 21 21 21 24 24 25 21 21 21 27 27 28 22 22 22 30 30 31 22 22 22 33 33 34 22 22 22 36 36 37 23 23 23 30 30 39 23 23 23 41 41 42 23 23 23 44 44 45 24 24 24 27 27 47 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 3 4 4 5 6 6 7 8 8 9 21 21 9 10 10 7 19 19 13 14 19 14 19 19 17 18 19 18 19 19 11 15 15 20 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 30 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 27 47 48 47 48 48 120.1707 120.5694 119.2528 124.4199 117.4526 118.0851 118.7496 121.0865 120.1636 114.7955 119.9334 124.9352 121.5428 118.6473 119.8099 121.2376 119.9796 118.7748 108.1056 108.9415 109.7812 108.2073 109.8364 111.8785 107.0768 108.2966 114.2628 108.1579 108.7845 110.0649 114.2368 117.1187 111.8413 109.6239 115.7766 110.0938 103.1382 103.3387 113.8149 106.9795 109.5148 118.5115 107.3442 108.213 105.8124 107.8765 116.854 108.9237 108.5957 107.8853 106.3998 114.2807 110.0128 108.2906 109.5933 107.861 106.4815 111.0005 111.0275 111.7921 107.716 107.5356 107.5795 110.5191 111.2186 113.335 106.825 107.176 107.4596 114.2058 110.1123 108.2888 109.5691 107.9269 106.4158 111.1773 110.6785 113.0506 107.3284 107.2617 107.0696 110.9276 111.6257 110.8786 108.5499 107.0228 107.6583 111.8364 109.5287 109.8483 109.5383 110.0142 105.8997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 21 21 3 3 3 9 9 9 4 4 10 10 5 5 7 7 12 12 13 13 14 14 16 16 17 17 18 18 5 5 5 20 20 20 23 23 23 5 5 5 20 20 20 22 22 22 21 21 21 25 25 25 26 26 26 21 21 21 24 24 24 26 26 26 21 21 21 24 24 24 25 25 25 21 21 21 28 28 28 29 29 29 21 21 21 27 27 27 29 29 29 21 21 21 27 27 27 28 28 28 22 22 22 31 31 31 32 32 32 23 23 23 39 39 39 40 40 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 21 21 21 21 21 21 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 5 6 5 6 7 8 7 8 9 21 9 21 9 10 9 10 7 19 7 19 20 22 23 20 22 23 5 19 5 19 11 15 11 15 9 15 9 15 9 15 9 11 9 11 9 11 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 30 39 40 30 39 40 30 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 27 47 48 27 47 48 27 47 48 24 47 48 24 47 48 24 47 179.0835 1.5016 0.0523 -177.5296 -179.4193 0.7371 -0.392 179.7644 0.1659 -173.5041 177.7337 4.0637 0.5167 -179.4829 -179.6382 0.3623 -0.0446 -178.9966 173.2624 -5.6897 -173.0068 -56.8922 73.9612 14.0061 130.1206 -99.026 -0.2965 178.6679 179.7031 -1.3325 -74.777 151.6758 106.2453 -27.302 46.275 -177.7533 165.0145 -59.0138 -74.7997 61.172 75.1526 -59.447 -165.2743 60.126 -46.9364 178.464 178.69 -65.2756 56.1584 -61.5943 54.4401 175.8741 49.6273 165.6617 -72.9043 179.0085 -58.3844 62.1552 61.9909 -175.402 -54.8624 -49.1088 73.4983 -165.9622 -54.7104 -178.4783 65.5204 -172.1798 64.0523 -51.949 74.0365 -49.7314 -165.7327 -58.2148 61.5718 -178.2843 57.5879 177.3745 -62.4816 172.9771 -67.2363 52.9075 172.6294 -68.8913 52.3076 50.7185 169.1978 -69.6033 -64.0758 54.4035 175.6024 53.0626 176.8213 -67.2026 -74.4762 49.2825 165.2586 170.5885 -65.6528 50.3233 59.3845 178.5702 -61.3255 -178.3815 -59.1958 60.9085 -62.482 56.7037 176.808 52.4795 173.6774 -66.2922 -64.3682 56.8297 176.86 179.2551 -59.547 60.4834 61.0625 -177.3095 -61.3928 -174.9447 -53.3167 62.6 -59.4078 62.2203 178.137 -59.8697 178.5078 62.4908 176.08 54.4575 -61.5595 60.5975 -61.0251 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 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 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 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 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 7 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 5 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 6 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 6 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 1 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 1 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 1 No pseudopotential on this center. 48 48 48 1.00e+00 60 F 0.000000 1.087799 0.000000 2.157936 1.395034 0.000000 2.154336 1.387473 2.400763 0.000000 3.450259 2.478623 1.405982 2.869698 0.000000 2.443331 2.126193 1.085179 3.368432 2.141823 0.000000 3.385702 2.391593 2.738480 1.392172 2.461642 3.822900 0.000000 2.501592 2.160140 3.396627 1.087376 3.956994 4.274933 2.154609 0.000000 3.879293 2.791784 2.379713 2.437837 1.421359 3.369132 1.401676 3.419743 0.000000 4.279652 3.372027 3.825010 2.138686 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230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 1 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|7 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|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 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|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 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|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 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|22 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|23 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|24 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|25 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|26 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|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 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|29 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|30 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|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 H 1S|2S|3S|4S|5PX|5PY|5PZ|41 H 1S|2S|3S|4S|5PX|5PY|5PZ|42 H 1S|2S|3S|4S|5PX|5PY|5PZ|43 H 1S|2S|3S|4S|5PX|5PY|5PZ|44 H 1S|2S|3S|4S|5PX|5PY|5PZ|45 H 1S|2S|3S|4S|5PX|5PY|5PZ|46 H 1S|2S|3S|4S|5PX|5PY|5PZ|47 H 1S|2S|3S|4S|5PX|5PY|5PZ|48 H 1S|2S|3S|4S|5PX|5PY|5PZ 0.27355 0.50071 0.05868 -0.04259 0.01301 0.00505 0.00640 1.10438 0.88468 0.22775 0.23049 0.18262 0.74993 0.51211 0.51967 0.45225 0.45531 0.24888 0.19221 0.35832 0.07431 0.08942 0.07133 0.02977 0.00659 0.00657 0.01034 0.02061 0.01545 1.10444 0.88460 0.23838 0.22127 0.17666 0.75425 0.52776 0.50612 0.43831 0.45806 0.18768 0.26507 0.37428 -0.26722 -0.05547 0.08420 0.05851 0.00404 0.01157 0.00623 0.01850 0.01992 1.10438 0.88471 0.23195 0.22515 0.18379 0.75046 0.52175 0.51018 0.45476 0.44162 0.20654 0.23539 0.35443 0.22287 -0.00005 0.06072 0.00141 0.00680 0.01038 0.00711 0.01475 0.02092 1.10464 0.88449 0.23456 0.22170 0.16035 0.76244 0.53883 0.51643 0.40344 0.52787 0.20945 0.22004 0.31064 -0.12487 -0.22488 0.00340 -0.00531 0.00537 0.00909 0.00915 0.02068 0.01225 0.27714 0.47972 0.08203 -0.04505 0.00479 0.01303 0.00729 1.10437 0.88469 0.23792 0.21802 0.18633 0.74931 0.52833 0.49829 0.45950 0.44241 0.17402 0.25019 0.38593 -0.05155 -0.06840 0.02255 0.00757 0.00399 0.01198 0.00613 0.01713 0.01700 0.27347 0.50092 0.05359 -0.03976 0.00892 0.00917 0.00653 1.10455 0.88475 0.20466 0.23101 0.18436 0.75901 0.48886 0.52375 0.45756 0.41571 0.10145 0.19203 0.35650 0.14099 0.54415 -0.12602 0.05660 0.00758 0.01557 0.01032 0.02820 0.03391 0.27442 0.49370 0.07697 -0.00971 0.00541 0.01222 0.00779 1.10439 0.88483 0.21010 0.21995 0.20447 0.74215 0.50154 0.52140 0.49375 0.47505 0.27569 0.34059 0.24691 -0.03780 0.00816 0.00529 -0.02419 0.01121 0.01333 0.02045 0.01886 0.00415 0.27299 0.45587 0.08482 0.14450 0.00448 0.01068 0.00853 0.27380 0.48992 0.06463 -0.03777 0.01192 0.00499 0.00416 0.27184 0.49078 0.10300 -0.00081 0.00422 0.01139 0.00486 1.10437 0.88490 0.22316 0.20629 0.20571 0.73853 0.52496 0.49824 0.49383 0.49078 0.36387 0.27209 0.24439 -0.00821 0.03061 -0.02930 -0.05718 0.01618 0.01298 0.01390 0.02172 0.00451 0.27215 0.48866 0.10058 0.00041 0.00500 0.01192 0.00396 0.27374 0.48509 0.06743 0.00941 0.01218 0.00433 0.00452 0.27358 0.47644 0.05058 -0.00097 0.00771 0.00471 0.00875 1.09534 0.89602 0.24592 0.30808 0.23833 0.84186 0.57601 0.67904 0.56247 0.69286 0.34342 0.53116 0.34015 -0.70359 -0.04519 -0.06781 -0.05352 0.00688 0.00858 0.00765 0.00762 0.00409 0.26726 0.51276 0.38259 -0.11497 0.00646 0.00270 0.00204 1.13195 0.85481 0.16735 0.15846 0.16374 0.58257 0.37399 0.35693 0.36039 0.19344 0.15718 0.11602 0.05559 0.03431 0.37480 0.23260 0.13268 0.02776 0.00925 0.02582 0.01757 0.02424 1.10449 0.88504 0.19202 0.19980 0.22410 0.72514 0.47321 0.48628 0.53385 0.52970 0.24017 0.26575 0.36881 -0.43213 -0.07091 -0.02547 0.03789 0.01152 0.01292 0.01413 0.01152 0.01823 1.10448 0.88504 0.19206 0.20998 0.21445 0.72527 0.47340 0.50526 0.51440 0.53275 0.23530 0.31922 0.33579 -0.28796 -0.08544 0.09064 0.02876 0.01588 0.01027 0.01218 0.01146 0.01882 1.10440 0.88487 0.21269 0.21131 0.20753 0.73959 0.50550 0.50771 0.49609 0.46597 0.31168 0.25173 0.29421 0.07214 0.00550 0.02018 0.02745 0.01382 0.00496 0.01768 0.01187 0.01294 1.10436 0.88485 0.21387 0.21442 0.20993 0.74009 0.50402 0.50667 0.49823 0.47668 0.34297 0.31193 0.31185 0.09336 0.04412 -0.03805 0.02436 0.01711 0.00371 0.00825 0.00726 0.01277 1.10434 0.88480 0.21641 0.21333 0.20986 0.73811 0.51008 0.50274 0.49689 0.47684 0.29509 0.34014 0.34073 0.14462 0.03614 0.03403 0.00488 0.00885 0.00794 0.01240 0.00478 0.01452 1.10440 0.88488 0.21395 0.21110 0.20643 0.73963 0.50816 0.50528 0.49690 0.46610 0.31103 0.28575 0.25981 -0.03598 0.00806 0.05407 -0.03254 0.01244 0.00612 0.01944 0.01235 0.01091 1.10434 0.88480 0.21634 0.21261 0.21101 0.73875 0.51080 0.50210 0.49762 0.46867 0.29638 0.34012 0.33826 0.08198 0.03752 0.04502 0.00682 0.00687 0.00682 0.01493 0.00658 0.01317 1.10435 0.88485 0.21547 0.21334 0.20959 0.74020 0.50825 0.50447 0.49856 0.46978 0.35774 0.31661 0.28413 0.07475 0.04151 -0.03892 0.00270 0.01252 0.00424 0.01453 0.00473 0.01265 1.10434 0.88494 0.21340 0.21106 0.21117 0.73625 0.50506 0.50258 0.51344 0.45320 0.33828 0.31339 0.21665 0.06096 0.01740 -0.01552 0.01503 0.01746 0.00682 0.01298 0.00545 0.01678 0.27456 0.48322 0.11087 -0.00831 0.00454 0.00577 0.01052 0.27495 0.47585 0.09005 0.00460 0.01050 0.00602 0.00462 0.27371 0.47768 0.08549 -0.02869 0.01116 0.00552 0.00557 0.27290 0.47529 0.08334 -0.02036 0.00769 0.00939 0.00480 0.27245 0.48570 0.09907 -0.00568 0.00484 0.00578 0.01089 0.27255 0.48301 0.09693 -0.00514 0.00484 0.00650 0.01021 0.27386 0.47582 0.08570 0.00605 0.00771 0.00959 0.00526 0.27486 0.47683 0.10595 0.00490 0.00636 0.00798 0.00854 0.27442 0.48418 0.11070 -0.00910 0.00468 0.00811 0.00806 0.27478 0.47754 0.09046 -0.01115 0.01071 0.00605 0.00435 0.27331 0.47270 0.07118 -0.00419 0.00812 0.00942 0.00517 0.27244 0.48427 0.09725 -0.01042 0.00455 0.00769 0.00928 0.27483 0.48134 0.10421 -0.00659 0.00543 0.00693 0.01065 0.27301 0.47228 0.07911 -0.00181 0.01077 0.00663 0.00472 0.27257 0.48762 0.10347 -0.01240 0.00487 0.00794 0.00866 0.27283 0.47790 0.08520 0.00906 0.00843 0.00886 0.00492 0.27477 0.49224 0.07360 -0.04700 0.00819 0.00875 0.00466 0.27493 0.48407 0.09643 0.02388 0.01147 0.00581 0.00475 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 H C C C C H C H C H C H H H C H H H N H B C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.185202 -0.442997 -0.017164 -0.450039 0.200251 0.181056 -0.085698 0.187156 -0.615484 0.139211 -0.240271 0.018134 0.188360 0.114711 -0.256339 0.117317 0.143303 0.179202 0.484641 -0.058835 -0.551460 0.193958 -0.062015 -0.379809 -0.492750 -0.597523 -0.248284 -0.541495 -0.436060 -0.341142 0.118827 0.133407 0.169571 0.166960 0.126959 0.131095 0.136012 0.114572 0.118953 0.147258 0.164285 0.134941 0.123203 0.155281 0.127281 0.132801 0.184794 0.098662 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 68 69 70 71 72 73 74 75 76 77 O O O O O V V V V V -0.266389 -0.259433 -0.240597 -0.230035 -0.208375 0.072816 0.079187 0.082072 0.085895 0.092719 1.140579 1.284770 1.172995 1.370673 1.454264 0.118201 0.114600 0.110456 0.120384 0.108995 7.412687160757D+02 -21.7360 -12.2059 1.8279 24.9956 -234.5975 -174.3536 -143.9379 -61.1526 10.0183 3.2403 -50.3011 9.9427 40.3584 -61.1526 10.0183 3.2403 -2276.4600 -991.1311 123.6413 -808.5427 -588.8714 87.9389 -646.9593 -313.2006 50.3108 22.0318 -20254.0544 -7998.9870 -2054.6390 -5592.7438 816.7760 -4796.8726 618.8856 620.8506 622.6349 -5314.8982 -3575.5692 -1674.3244 315.6648 263.9135 -1505.3537 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.99959999999987 AuxInfo=1/0/N:25,26,28,29,11,15,2,4,30,3,7,24,27,5,9,22,23,21,19/E:(1,2,3,4)(5,6)(12,13)(16,17)/CRV:7.3,8.3,10.3,11.3,14.3,15.3,18.4/rA:48nHC3C3C3C3HC3HC3HCHHHCHHHNHB4CCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;;s11;s11;s11;;s15;s15;s15;s9s11s15;;s5s20;s21;s21;s22;s22;s22;s23;s23;s23;s24s27;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;/rC:.4382,.8185,-.4525;1.4789,.5919,-.238;2.4708,1.5312,-.5114;1.8336,-.6225,.3278;3.8375,1.34,-.2536;2.1567,2.486,-.9155;3.1756,-.868,.5978;1.0844,-1.3746,.5568;4.1649,.0842,.3211;3.4524,-1.8225,1.0328;6.3582,-.5215,-.4951;6.1918,.2153,-1.2767;7.4142,-.4792,-.2064;6.1508,-1.5306,-.9021;5.7473,-1.1413,1.7353;5.548,-2.2012,1.481;6.7963,-1.0762,2.0426;5.1243,-.8709,2.591;5.5235,-.2192,.6492;6.0464,2.1727,-.3281;4.8955,2.5813,-.4709;4.9192,3.2584,-2.0026;4.7279,3.7024,.7614;5.9442,4.4095,-1.9702;5.4276,2.221,-3.0142;3.602,3.803,-2.586;5.7549,4.8247,.5224;3.3389,4.3383,.9379;5.069,3.0278,2.0984;5.6914,5.446,-.8744;5.9803,4.9111,-2.9531;6.9412,3.9788,-1.8031;6.4279,1.8665,-2.7437;4.7632,1.3491,-3.0514;5.4871,2.638,-4.0332;3.7894,4.3328,-3.5344;2.9024,2.9919,-2.8091;3.0907,4.5034,-1.9207;5.6378,5.6151,1.2845;6.7616,4.4062,.661;2.5786,3.5775,1.1393;3.3366,5.0383,1.7894;3.0106,4.9004,.0594;6.046,2.5363,2.0503;5.0821,3.754,2.9285;4.3323,2.2541,2.3449;6.4342,6.2511,-.9523;4.7147,5.9219,-1.0298; Me_cycloMe2-H- Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 15 15 15 15 20 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 2 3 4 5 6 7 8 9 21 9 10 19 12 13 14 19 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 30 39 40 41 42 43 44 45 46 47 48 1.0864 1.3932 1.3858 1.4039 1.0833 1.3908 1.086 1.4194 1.6454 1.4007 1.0849 1.4302 1.0871 1.0956 1.1077 1.4483 1.108 1.0951 1.0925 1.4422 1.2296 1.6748 1.6744 1.5417 1.5356 1.5401 1.5399 1.5378 1.5359 1.5294 1.1042 1.0989 1.0953 1.0968 1.1026 1.1024 1.0942 1.093 1.5301 1.1042 1.099 1.0942 1.1023 1.0935 1.0947 1.103 1.0965 1.0981 1.0975 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 12 12 12 13 13 14 16 16 16 17 17 18 9 9 11 5 5 5 20 20 22 21 21 21 24 24 25 21 21 21 27 27 28 22 22 22 30 30 31 22 22 22 33 33 34 22 22 22 36 36 37 23 23 23 30 30 39 23 23 23 41 41 42 23 23 23 44 44 45 24 24 24 27 27 47 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 3 4 4 5 6 6 7 8 8 9 21 21 9 10 10 7 19 19 13 14 19 14 19 19 17 18 19 18 19 19 11 15 15 20 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 30 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 27 47 48 47 48 48 120.1707 120.5694 119.2528 124.4199 117.4526 118.0851 118.7496 121.0865 120.1636 114.7955 119.9334 124.9352 121.5428 118.6473 119.8099 121.2376 119.9796 118.7748 108.1056 108.9415 109.7812 108.2073 109.8364 111.8785 107.0768 108.2966 114.2628 108.1579 108.7845 110.0649 114.2368 117.1187 111.8413 109.6239 115.7766 110.0938 103.1382 103.3387 113.8149 106.9795 109.5148 118.5115 107.3442 108.213 105.8124 107.8765 116.854 108.9237 108.5957 107.8853 106.3998 114.2807 110.0128 108.2906 109.5933 107.861 106.4815 111.0005 111.0275 111.7921 107.716 107.5356 107.5795 110.5191 111.2186 113.335 106.825 107.176 107.4596 114.2058 110.1123 108.2888 109.5691 107.9269 106.4158 111.1773 110.6785 113.0506 107.3284 107.2617 107.0696 110.9276 111.6257 110.8786 108.5499 107.0228 107.6583 111.8364 109.5287 109.8483 109.5383 110.0142 105.8997 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 21 21 3 3 3 9 9 9 4 4 10 10 5 5 7 7 12 12 13 13 14 14 16 16 17 17 18 18 5 5 5 20 20 20 23 23 23 5 5 5 20 20 20 22 22 22 21 21 21 25 25 25 26 26 26 21 21 21 24 24 24 26 26 26 21 21 21 24 24 24 25 25 25 21 21 21 28 28 28 29 29 29 21 21 21 27 27 27 29 29 29 21 21 21 27 27 27 28 28 28 22 22 22 31 31 31 32 32 32 23 23 23 39 39 39 40 40 40 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 27 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 21 21 21 21 21 21 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 5 6 5 6 7 8 7 8 9 21 9 21 9 10 9 10 7 19 7 19 20 22 23 20 22 23 5 19 5 19 11 15 11 15 9 15 9 15 9 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-68.8913 52.3076 50.7185 169.1978 -69.6033 -64.0758 54.4035 175.6024 53.0626 176.8213 -67.2026 -74.4762 49.2825 165.2586 170.5885 -65.6528 50.3233 59.3845 178.5702 -61.3255 -178.3815 -59.1958 60.9085 -62.482 56.7037 176.808 52.4795 173.6774 -66.2922 -64.3682 56.8297 176.86 179.2551 -59.547 60.4834 61.0625 -177.3095 -61.3928 -174.9447 -53.3167 62.6 -59.4078 62.2203 178.137 -59.8697 178.5078 62.4908 176.08 54.4575 -61.5595 60.5975 -61.0251 -177.0421 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00252 0.00265 0.00354 0.00446 0.00478 0.00491 0.00606 0.00622 0.00772 0.01117 0.01315 0.01466 0.01707 0.01730 0.01871 0.02149 0.02209 0.02269 0.02468 0.02727 0.03018 0.03217 0.03606 0.03632 0.03818 0.03865 0.03888 0.04061 0.04331 0.04386 0.04505 0.04547 0.04599 0.04626 0.04668 0.04727 0.04826 0.04887 0.05138 0.05219 0.05431 0.05662 0.06031 0.06097 0.06189 0.06221 0.06270 0.06558 0.06831 0.07015 0.07284 0.07987 0.08352 0.09666 0.10690 0.10822 0.11311 0.11443 0.11657 0.11791 0.11931 0.12149 0.12486 0.12619 0.12812 0.13240 0.13561 0.13642 0.13783 0.14383 0.14743 0.14925 0.15247 0.15565 0.15980 0.16033 0.16349 0.16650 0.16960 0.17021 0.17329 0.17949 0.18351 0.18923 0.19277 0.19700 0.19969 0.20556 0.21515 0.23900 0.24357 0.24595 0.26245 0.26711 0.26913 0.27205 0.27413 0.27666 0.29069 0.29796 0.29827 0.30028 0.30878 0.31087 0.31187 0.31612 0.31705 0.31879 0.32102 0.32227 0.32477 0.32675 0.33110 0.33126 0.33180 0.33279 0.33289 0.33444 0.33748 0.33850 0.33865 0.33919 0.34124 0.34384 0.34960 0.35434 0.35568 0.35721 0.36237 0.37728 0.38344 0.39029 0.39597 0.44738 0.46769 0.47942 0.50889 0.57585 Angle between quadratic step and forces= 64.72 degrees. 1 2 0.00004265 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 2.05304 2.63282 2.61885 2.65302 2.04720 2.62814 2.05222 2.68219 3.10930 2.64694 2.05008 2.70270 2.05423 2.07035 2.09318 2.73689 2.09374 2.06940 2.06459 2.72533 2.32362 3.16496 3.16418 2.91332 2.90184 2.91031 2.90992 2.90593 2.90248 2.89016 2.08658 2.07656 2.06972 2.07264 2.08361 2.08314 2.06766 2.06539 2.89139 2.08665 2.07682 2.06780 2.08304 2.06634 2.06861 2.08435 2.07200 2.07517 2.07404 2.09737 2.10433 2.08135 2.17154 2.04993 2.06097 2.07257 2.11336 2.09725 2.00356 2.09323 2.18053 2.12132 2.07079 2.09108 2.11599 2.09404 2.07301 1.88680 1.90139 1.91604 1.88857 1.91701 1.95265 1.86884 1.89013 1.99426 1.88771 1.89865 1.92099 1.99381 2.04411 1.95200 1.91330 2.02068 1.92150 1.80010 1.80360 1.98644 1.86715 1.91139 2.06842 1.87351 1.88867 1.84677 1.88280 2.03949 1.90108 1.89535 1.88295 1.85703 1.99457 1.92008 1.89003 1.91276 1.88253 1.85845 1.93732 1.93780 1.95114 1.88000 1.87685 1.87762 1.92892 1.94113 1.97807 1.86445 1.87057 1.87552 1.99327 1.92182 1.89000 1.91234 1.88368 1.85731 1.94041 1.93170 1.97311 1.87323 1.87207 1.86872 1.93605 1.94824 1.93520 1.89455 1.86790 1.87899 1.95191 1.91164 1.91721 1.91180 1.92011 1.84830 3.12560 0.02621 0.00091 -3.09848 -3.13146 0.01286 -0.00684 3.13748 0.00290 -3.02822 3.10204 0.07093 0.00902 -3.13257 -3.13528 0.00632 -0.00078 -3.12408 3.02400 -0.09930 -3.01954 -0.99296 1.29087 0.24445 2.27103 -1.72833 -0.00517 3.11834 3.13641 -0.02326 -1.30510 2.64724 1.85433 -0.47651 0.80765 -3.10238 2.88005 -1.02999 -1.30550 1.06765 1.31166 -1.03755 -2.88458 1.04940 -0.81919 3.11478 3.11873 -1.13927 0.98015 -1.07502 0.95016 3.06958 0.86616 2.89134 -1.27242 3.12429 -1.01900 1.08481 1.08195 -3.06134 -0.95753 -0.85711 1.28279 -2.89659 -0.95488 -3.11503 1.14355 -3.00510 1.11792 -0.90668 1.29218 -0.86798 -2.89258 -1.01604 1.07463 -3.11165 1.00510 3.09577 -1.09051 3.01902 -1.17349 0.92341 3.01295 -1.20238 0.91294 0.88520 2.95306 -1.21481 -1.11833 0.94952 3.06484 0.92612 3.08611 -1.17291 -1.29986 0.86014 2.88431 2.97733 -1.14586 0.87831 1.03646 3.11664 -1.07033 -3.11334 -1.03316 1.06305 -1.09052 0.98967 3.08588 0.91594 3.03124 -1.15702 -1.12344 0.99186 3.08679 3.12859 -1.03929 1.05563 1.06574 -3.09463 -1.07151 -3.05336 -0.93055 1.09258 -1.03686 1.08595 3.10908 -1.04492 3.11555 1.09067 3.07318 0.95046 -1.07442 1.05763 -1.06509 -3.08997 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 2.05304 2.63282 2.61885 2.65302 2.04719 2.62814 2.05222 2.68219 3.10929 2.64694 2.05008 2.70270 2.05423 2.07035 2.09318 2.73689 2.09374 2.06940 2.06459 2.72532 2.32362 3.16496 3.16418 2.91331 2.90184 2.91031 2.90992 2.90593 2.90248 2.89016 2.08658 2.07656 2.06972 2.07264 2.08360 2.08314 2.06766 2.06539 2.89139 2.08665 2.07682 2.06780 2.08304 2.06634 2.06861 2.08435 2.07200 2.07517 2.07404 2.09737 2.10433 2.08135 2.17154 2.04993 2.06098 2.07257 2.11336 2.09725 2.00356 2.09324 2.18052 2.12132 2.07079 2.09107 2.11600 2.09404 2.07301 1.88680 1.90139 1.91604 1.88857 1.91701 1.95265 1.86884 1.89013 1.99427 1.88771 1.89865 1.92098 1.99381 2.04410 1.95201 1.91330 2.02069 1.92150 1.80010 1.80360 1.98645 1.86715 1.91139 2.06842 1.87351 1.88867 1.84678 1.88279 2.03949 1.90108 1.89535 1.88295 1.85703 1.99457 1.92009 1.89003 1.91276 1.88253 1.85845 1.93732 1.93779 1.95114 1.88000 1.87685 1.87762 1.92893 1.94113 1.97806 1.86444 1.87058 1.87553 1.99327 1.92183 1.88999 1.91234 1.88368 1.85731 1.94041 1.93170 1.97310 1.87324 1.87207 1.86872 1.93605 1.94824 1.93520 1.89456 1.86789 1.87899 1.95192 1.91164 1.91721 1.91181 1.92011 1.84830 3.12560 0.02621 0.00091 -3.09848 -3.13146 0.01287 -0.00684 3.13748 0.00289 -3.02823 3.10204 0.07092 0.00902 -3.13257 -3.13528 0.00632 -0.00077 -3.12407 3.02402 -0.09929 -3.01952 -0.99294 1.29089 0.24446 2.27104 -1.72831 -0.00518 3.11834 3.13640 -0.02326 -1.30516 2.64717 1.85428 -0.47658 0.80768 -3.10234 2.88007 -1.02995 -1.30547 1.06769 1.31167 -1.03755 -2.88456 1.04940 -0.81918 3.11478 3.11873 -1.13927 0.98016 -1.07502 0.95016 3.06958 0.86616 2.89134 -1.27242 3.12427 -1.01902 1.08480 1.08193 -3.06136 -0.95754 -0.85712 1.28277 -2.89659 -0.95487 -3.11502 1.14356 -3.00509 1.11794 -0.90667 1.29219 -0.86797 -2.89257 -1.01604 1.07463 -3.11165 1.00510 3.09577 -1.09051 3.01902 -1.17350 0.92341 3.01297 -1.20236 0.91296 0.88523 2.95308 -1.21479 -1.11832 0.94953 3.06486 0.92613 3.08613 -1.17289 -1.29984 0.86016 2.88433 2.97734 -1.14584 0.87832 1.03643 3.11662 -1.07035 -3.11338 -1.03319 1.06303 -1.09055 0.98964 3.08586 0.91592 3.03122 -1.15704 -1.12346 0.99185 3.08678 3.12857 -1.03931 1.05562 1.06574 -3.09463 -1.07151 -3.05336 -0.93055 1.09258 -1.03686 1.08595 3.10908 -1.04493 3.11554 1.09066 3.07316 0.95045 -1.07443 1.05761 -1.06511 -3.08998 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000001 0.000000 0.000293 0.000043 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.954604e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 15 15 15 15 20 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 2 3 4 5 6 7 8 9 21 9 10 19 12 13 14 19 16 17 18 19 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 30 39 40 41 42 43 44 45 46 47 48 1.0864 1.3932 1.3858 1.4039 1.0833 1.3908 1.086 1.4194 1.6454 1.4007 1.0849 1.4302 1.0871 1.0956 1.1077 1.4483 1.108 1.0951 1.0925 1.4422 1.2296 1.6748 1.6744 1.5417 1.5356 1.5401 1.5399 1.5378 1.5359 1.5294 1.1042 1.0989 1.0953 1.0968 1.1026 1.1024 1.0942 1.093 1.5301 1.1042 1.099 1.0942 1.1023 1.0935 1.0947 1.103 1.0965 1.0981 1.0975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 12 12 12 13 13 14 16 16 16 17 17 18 9 9 11 5 5 5 20 20 22 21 21 21 24 24 25 21 21 21 27 27 28 22 22 22 30 30 31 22 22 22 33 33 34 22 22 22 36 36 37 23 23 23 30 30 39 23 23 23 41 41 42 23 23 23 44 44 45 24 24 24 27 27 47 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 3 4 4 5 6 6 7 8 8 9 21 21 9 10 10 7 19 19 13 14 19 14 19 19 17 18 19 18 19 19 11 15 15 20 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 30 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 27 47 48 47 48 48 120.1707 120.5694 119.2528 124.4199 117.4526 118.0851 118.7496 121.0865 120.1636 114.7955 119.9334 124.9352 121.5428 118.6473 119.8099 121.2376 119.9796 118.7748 108.1056 108.9415 109.7812 108.2073 109.8364 111.8785 107.0768 108.2966 114.2628 108.1579 108.7845 110.0649 114.2368 117.1187 111.8413 109.6239 115.7766 110.0938 103.1382 103.3387 113.8149 106.9795 109.5148 118.5115 107.3442 108.213 105.8124 107.8765 116.854 108.9237 108.5957 107.8853 106.3998 114.2807 110.0128 108.2906 109.5933 107.861 106.4815 111.0005 111.0275 111.7921 107.716 107.5356 107.5795 110.5191 111.2186 113.335 106.825 107.176 107.4596 114.2058 110.1123 108.2888 109.5691 107.9269 106.4158 111.1773 110.6785 113.0506 107.3284 107.2617 107.0696 110.9276 111.6257 110.8786 108.5499 107.0228 107.6583 111.8364 109.5287 109.8483 109.5383 110.0142 105.8997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 21 21 3 3 3 9 9 9 4 4 10 10 5 5 7 7 12 12 13 13 14 14 16 16 17 17 18 18 5 5 5 20 20 20 23 23 23 5 5 5 20 20 20 22 22 22 21 21 21 25 25 25 26 26 26 21 21 21 24 24 24 26 26 26 21 21 21 24 24 24 25 25 25 21 21 21 28 28 28 29 29 29 21 21 21 27 27 27 29 29 29 21 21 21 27 27 27 28 28 28 22 22 22 31 31 31 32 32 32 23 23 23 39 39 39 40 40 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 27 27 27 27 27 27 27 27 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 21 21 21 21 21 21 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 5 6 5 6 7 8 7 8 9 21 9 21 9 10 9 10 7 19 7 19 20 22 23 20 22 23 5 19 5 19 11 15 11 15 9 15 9 15 9 15 9 11 9 11 9 11 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 30 39 40 30 39 40 30 39 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 27 47 48 27 47 48 27 47 48 24 47 48 24 47 48 24 47 179.0835 1.5016 0.0523 -177.5296 -179.4193 0.7371 -0.392 179.7644 0.1659 -173.5041 177.7337 4.0637 0.5167 -179.4829 -179.6382 0.3623 -0.0446 -178.9966 173.2624 -5.6897 -173.0068 -56.8922 73.9612 14.0061 130.1206 -99.026 -0.2965 178.6679 179.7031 -1.3325 -74.777 151.6758 106.2453 -27.302 46.275 -177.7533 165.0145 -59.0138 -74.7997 61.172 75.1526 -59.447 -165.2743 60.126 -46.9364 178.464 178.69 -65.2756 56.1584 -61.5943 54.4401 175.8741 49.6273 165.6617 -72.9043 179.0085 -58.3844 62.1552 61.9909 -175.402 -54.8624 -49.1088 73.4983 -165.9622 -54.7104 -178.4783 65.5204 -172.1798 64.0523 -51.949 74.0365 -49.7314 -165.7327 -58.2148 61.5718 -178.2843 57.5879 177.3745 -62.4816 172.9771 -67.2363 52.9075 172.6294 -68.8913 52.3076 50.7185 169.1978 -69.6033 -64.0758 54.4035 175.6024 53.0626 176.8213 -67.2026 -74.4762 49.2825 165.2586 170.5885 -65.6528 50.3233 59.3845 178.5702 -61.3255 -178.3815 -59.1958 60.9085 -62.482 56.7037 176.808 52.4795 173.6774 -66.2922 -64.3682 56.8297 176.86 179.2551 -59.547 60.4834 61.0625 -177.3095 -61.3928 -174.9447 -53.3167 62.6 -59.4078 62.2203 178.137 -59.8697 178.5078 62.4908 176.08 54.4575 -61.5595 60.5975 -61.0251 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.086420 0.000000 2.154722 1.393228 0.000000 2.152275 1.385835 2.397630 0.000000 3.444835 2.474534 1.403918 2.864459 0.000000 2.438897 2.122812 1.083330 3.363461 2.139304 0.000000 3.382419 2.389304 2.735598 1.390751 2.457342 3.818105 0.000000 2.499132 2.157327 3.392144 1.085986 3.950361 4.268666 2.152058 0.000000 3.876303 2.790173 2.378428 2.436044 1.419356 3.366129 1.400700 3.416553 0.000000 4.273926 3.367356 3.820438 2.134888 3.435819 4.902891 1.084854 2.456567 2.156312 0.000000 6.069907 5.011370 4.396138 4.599926 3.142876 5.184116 3.382783 5.444894 2.417376 3.531357 0.000000 5.843579 4.840771 4.020375 4.719186 2.802616 4.644255 3.712830 5.654678 2.584349 4.122044 1.087051 0.000000 7.099967 6.031337 5.345329 5.607981 4.013089 6.077616 4.331728 6.438229 3.339768 4.363042 1.095583 1.766976 0.000000 6.193098 5.174305 4.803132 4.579959 3.743353 5.664524 3.397161 5.274606 2.836891 3.333274 1.107663 1.786141 1.784818 0.000000 6.067418 5.011712 4.788081 4.191319 3.709453 5.751248 2.825260 4.815140 2.450674 2.494753 2.394080 3.333203 2.643336 2.696315 0.000000 6.242305 5.226249 5.231595 4.197469 4.298219 6.262103 2.861021 4.632577 2.912259 2.176136 2.717074 3.722800 3.048860 2.548038 1.107961 0.000000 7.088101 6.021560 5.659704 5.270216 4.457069 6.554876 3.903910 5.909539 3.351820 3.571883 2.634290 3.612714 2.407595 3.048734 1.095078 1.771822 0.000000 5.837528 4.840706 4.736750 4.001594 3.825709 5.689610 2.787569 4.551109 2.642977 2.475636 3.341933 4.156826 3.636346 3.700160 1.092533 1.783602 1.771585 0.000000 5.305707 4.219473 3.705403 3.725738 2.467547 4.593688 2.436410 4.587882 1.430208 2.647070 1.448302 2.084439 2.091591 2.126052 1.442180 2.149574 2.072722 2.086782 0.000000 5.770734 4.834234 3.637340 5.098138 2.361803 3.946294 4.283093 6.163409 2.885046 4.954056 2.717370 2.179999 2.986389 3.748996 3.915347 4.759437 4.091246 4.316864 2.636268 0.000000 4.793251 3.960497 2.642639 4.503018 1.645370 2.776305 3.999737 5.588313 2.719652 4.872069 3.430406 2.815613 3.972501 4.320829 4.410298 5.206500 4.827869 4.620119 3.080879 1.229609 0.000000 5.332446 4.696808 3.346822 5.478364 2.812292 3.067520 5.179691 6.536054 4.005483 6.097582 4.316401 3.377390 4.839547 5.065816 5.832221 6.506734 6.219013 6.180163 4.414848 2.291978 1.674823 0.000000 5.309646 4.607690 3.380688 5.222044 2.721017 3.301960 4.829652 6.252419 3.688148 5.676744 4.698787 4.296175 5.063535 5.672466 5.044775 6.003571 5.362396 4.941667 4.003091 2.294689 1.674414 2.805956 0.000000 6.746451 6.124868 4.740982 6.891884 4.099528 4.376915 6.489330 7.966058 5.208048 7.352846 5.163538 4.258277 5.401012 6.038858 6.676850 7.467803 6.849903 7.025598 5.335049 2.776654 2.586464 1.541660 3.072593 0.000000 5.781289 5.094515 3.934748 5.671962 3.305364 3.895333 5.259281 6.674082 4.157488 6.052257 3.838466 2.761466 4.372836 4.365624 5.827954 6.306924 6.190057 6.408646 4.402801 2.756878 2.623225 1.535589 4.115761 2.479158 0.000000 4.844526 4.509203 3.277922 5.585947 3.400284 2.571818 5.668969 6.559213 4.753711 6.690668 5.538083 4.614412 6.207478 6.146500 6.908125 7.508509 7.445443 7.138959 5.507900 3.705516 2.763923 1.540069 3.533108 2.496534 2.453297 0.000000 6.728065 6.064575 4.764546 6.714559 4.052270 4.525900 6.250190 7.761739 5.004035 7.053114 5.475481 4.967250 5.604965 6.524970 6.088037 7.093930 6.181893 6.092309 5.050743 2.800192 2.599576 3.086572 1.539865 2.533966 4.403798 3.916676 0.000000 4.768258 4.344890 3.276259 5.219865 3.264590 2.874643 5.219946 6.153404 4.377170 6.162540 5.898058 5.481086 6.412941 6.762852 6.038393 6.923801 6.518477 5.749428 5.062217 3.690916 2.737617 3.508506 1.537752 3.905044 4.946138 3.574005 2.499215 0.000000 5.729988 4.927661 3.975180 5.189157 3.145951 4.225991 4.584135 6.134685 3.555407 5.222464 4.581017 4.534557 4.807427 5.563491 4.239527 5.287009 4.453016 3.930074 3.584622 2.752167 2.613585 4.110190 1.535926 4.385001 5.188280 4.969579 2.486557 2.461187 0.000000 7.013457 6.458618 5.082333 7.290722 4.547687 4.610619 6.954413 8.354234 5.701631 7.841048 6.016667 5.269957 6.206666 6.991791 7.085671 8.002998 7.229744 7.227329 5.868928 3.337508 3.000498 2.579710 2.577659 1.529405 3.879316 3.161408 1.530059 3.169505 3.882363 0.000000 7.329242 6.803759 5.449987 7.653768 4.963024 4.965203 7.339871 8.706264 6.108630 8.223109 5.974820 4.990517 6.217394 6.762483 7.659461 8.392434 7.840368 8.056188 6.285356 3.793924 3.573003 2.181980 4.102122 1.104172 2.746948 2.649283 3.483904 4.737647 5.467678 2.165842 0.000000 7.355365 6.615043 5.257773 7.197251 4.358577 5.090037 6.590594 8.278287 5.233379 7.339575 4.722686 3.873263 4.758863 5.638237 6.337290 7.135717 6.353238 6.791856 5.064297 2.497651 2.812997 2.155819 3.398863 1.098869 2.616790 3.434244 2.744275 4.540851 4.430762 2.139512 1.764984 0.000000 6.498087 5.691849 4.555728 6.061140 3.631576 4.687221 5.405657 7.067633 4.206108 6.060116 3.280886 2.221313 3.593482 3.874106 5.437994 5.930338 5.630685 6.136180 4.084175 2.464661 2.832863 2.182448 4.306610 2.701672 1.095250 3.429385 4.457701 5.404260 5.161546 4.104855 3.084426 2.368507 0.000000 5.073610 4.390418 3.426313 4.887606 2.946964 3.556492 4.555497 5.828463 3.651249 5.334609 3.546549 2.544740 4.297009 3.851944 5.484749 5.810580 5.997042 6.074177 4.090480 3.121052 2.862614 2.183952 4.480705 3.453904 1.096794 2.754385 5.082752 5.184386 5.425094 4.731328 3.765450 3.635512 1.770203 0.000000 6.451627 5.886978 4.767164 6.557213 4.323332 4.564532 6.251486 7.520130 5.218235 7.049856 4.822834 3.736828 5.298561 5.255585 6.901148 7.336725 7.240496 7.504949 5.485421 3.775819 3.611522 2.197924 4.969676 2.757375 1.102597 2.646727 5.060270 5.676028 6.158178 4.231409 2.564510 2.980823 1.772851 1.774592 0.000000 5.751427 5.495403 4.327325 6.579978 4.440994 3.596518 6.670826 7.525189 5.749450 7.672056 6.276987 5.274652 6.882580 6.847208 7.846555 8.422541 8.330776 8.147464 6.421070 4.476624 3.698124 2.185670 4.442097 2.663820 2.722799 1.102353 4.534600 4.494937 5.921912 3.454389 2.339323 3.613420 3.697218 3.175495 2.450154 0.000000 4.043515 3.794431 2.756687 4.903725 3.183367 2.097127 5.155659 5.805240 4.454986 6.183989 5.444405 4.569218 6.259318 5.885735 6.769668 7.236868 7.433137 7.001421 5.398270 4.087915 3.099704 2.188321 4.072589 3.459144 2.648137 1.094158 4.753346 4.005418 5.364640 4.188600 3.630057 4.277612 3.701349 2.493989 2.881690 1.763689 0.000000 4.771808 4.552996 3.347266 5.736767 3.652894 2.439808 5.933129 6.686822 5.070363 6.990776 6.161054 5.330935 6.815981 6.841832 7.230918 7.909526 7.782744 7.305758 5.901312 4.087086 3.008893 2.213558 3.242766 2.855438 3.444667 1.092955 3.628973 2.874088 4.716378 2.957516 3.095451 3.887869 4.332137 3.745001 3.699316 1.766725 1.763329 0.000000 7.284290 6.696859 5.471177 7.368480 4.887005 5.171995 6.968852 8.373672 5.804159 7.756096 6.429911 6.002003 6.520648 7.490342 6.772333 7.819234 6.833017 6.636172 5.869873 3.823251 3.582781 4.107937 2.181699 3.484255 5.481107 4.733766 1.104207 2.652446 2.771307 2.166132 4.309333 3.729580 5.559003 6.145159 6.096172 5.318156 5.578632 4.242259 0.000000 7.355022 6.577550 5.296311 7.048606 4.334469 5.232348 6.378088 8.102933 5.053459 7.062908 5.077525 4.652141 5.004515 6.169390 5.740845 6.767694 5.653855 5.852581 4.788189 2.545202 2.844928 3.436065 2.154327 2.755225 4.479024 4.570503 1.099007 3.434509 2.613547 2.141044 3.731973 2.507398 4.260685 5.207751 5.175540 5.142072 5.379126 4.488851 1.764368 0.000000 3.837666 3.467079 2.631372 4.342058 2.920835 2.364681 4.518025 5.205296 3.922865 5.471293 5.810216 5.495171 6.453776 6.559046 5.715176 6.505913 6.345235 5.326951 4.829837 4.018993 2.992175 3.930831 2.185809 4.657051 5.216164 3.869921 3.467634 1.094232 2.724727 4.151604 5.486182 5.277460 5.729128 5.224953 6.008066 4.886731 4.004759 3.237777 3.678525 4.290968 0.000000 5.588697 5.228008 4.282883 6.036489 4.254594 3.901620 6.027462 6.907685 5.233035 6.903335 6.727575 6.388604 7.145146 7.636382 6.633409 7.575932 7.029982 6.225507 5.807182 4.476411 3.684530 4.477876 2.185606 4.618350 5.948407 4.554145 2.738425 1.102297 2.671868 3.578699 5.431111 5.198296 6.337636 6.251242 6.654951 5.389393 5.051975 3.756492 2.425564 3.661040 1.769439 0.000000 4.851986 4.582415 3.459615 5.653301 3.668510 2.740241 5.795880 6.582802 4.959512 6.807394 6.396189 5.818525 6.957217 7.221039 6.841125 7.674102 7.347447 6.647207 5.733486 4.099562 3.035158 3.254258 2.208411 3.600794 4.739984 2.924350 2.784062 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4.259448 2.854751 2.166829 2.876214 4.276354 1.097535 2.514534 3.054742 4.724326 4.999990 4.516788 3.107237 3.877572 2.333103 2.510396 3.057133 3.842424 3.260022 2.265740 4.766729 4.528026 4.998787 1.752380 0.000000 0.5289206 0.2883466 0.2768111 1 -744.933205854 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111111111111 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 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 3.92D-14 1.00D-09 XBig12= 1.17D+02 2.82D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 3.92D-14 1.00D-09 XBig12= 1.03D+01 3.07D-01. 144 vectors produced by pass 2 Test12= 3.92D-14 1.00D-09 XBig12= 2.67D-01 5.69D-02. 144 vectors produced by pass 3 Test12= 3.92D-14 1.00D-09 XBig12= 2.93D-03 5.12D-03. 144 vectors produced by pass 4 Test12= 3.92D-14 1.00D-09 XBig12= 2.97D-05 5.26D-04. 144 vectors produced by pass 5 Test12= 3.92D-14 1.00D-09 XBig12= 2.23D-07 3.42D-05. 142 vectors produced by pass 6 Test12= 3.92D-14 1.00D-09 XBig12= 1.42D-09 2.40D-06. 45 vectors produced by pass 7 Test12= 3.92D-14 1.00D-09 XBig12= 8.16D-12 1.67D-07. 3 vectors produced by pass 8 Test12= 3.92D-14 1.00D-09 XBig12= 4.68D-14 1.08D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 1054 with 147 vectors. Isotropic polarizability for W= 0.000000 272.83 Bohr**3. 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5PZ 46 H 1S 2S 3S 4S 5PX 5PY 5PZ 47 H 1S 2S 3S 4S 5PX 5PY 5PZ 48 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 1 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|7 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|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 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|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 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|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 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|22 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|23 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|24 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|25 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|26 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|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 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|29 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|30 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|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ|38 H 1S|2S|3S|4S|5PX|5PY|5PZ|39 H 1S|2S|3S|4S|5PX|5PY|5PZ|40 H 1S|2S|3S|4S|5PX|5PY|5PZ|41 H 1S|2S|3S|4S|5PX|5PY|5PZ|42 H 1S|2S|3S|4S|5PX|5PY|5PZ|43 H 1S|2S|3S|4S|5PX|5PY|5PZ|44 H 1S|2S|3S|4S|5PX|5PY|5PZ|45 H 1S|2S|3S|4S|5PX|5PY|5PZ|46 H 1S|2S|3S|4S|5PX|5PY|5PZ|47 H 1S|2S|3S|4S|5PX|5PY|5PZ|48 H 1S|2S|3S|4S|5PX|5PY|5PZ 0.27355 0.50071 0.05868 -0.04259 0.01301 0.00505 0.00640 1.10438 0.88468 0.22775 0.23049 0.18262 0.74993 0.51211 0.51967 0.45225 0.45531 0.24888 0.19221 0.35832 0.07431 0.08942 0.07133 0.02977 0.00659 0.00657 0.01034 0.02061 0.01545 1.10444 0.88460 0.23838 0.22127 0.17666 0.75425 0.52776 0.50612 0.43831 0.45806 0.18768 0.26507 0.37428 -0.26722 -0.05547 0.08420 0.05851 0.00404 0.01157 0.00623 0.01850 0.01992 1.10438 0.88471 0.23195 0.22515 0.18379 0.75046 0.52175 0.51018 0.45476 0.44162 0.20654 0.23539 0.35443 0.22287 -0.00005 0.06072 0.00141 0.00680 0.01038 0.00711 0.01475 0.02092 1.10464 0.88449 0.23456 0.22170 0.16035 0.76244 0.53883 0.51643 0.40344 0.52787 0.20945 0.22004 0.31064 -0.12487 -0.22488 0.00340 -0.00531 0.00537 0.00909 0.00915 0.02068 0.01225 0.27714 0.47972 0.08203 -0.04505 0.00479 0.01303 0.00729 1.10437 0.88469 0.23792 0.21802 0.18633 0.74931 0.52833 0.49829 0.45950 0.44241 0.17402 0.25019 0.38593 -0.05155 -0.06840 0.02255 0.00757 0.00399 0.01198 0.00613 0.01713 0.01700 0.27347 0.50092 0.05359 -0.03976 0.00892 0.00917 0.00653 1.10455 0.88475 0.20466 0.23101 0.18436 0.75901 0.48886 0.52375 0.45756 0.41571 0.10145 0.19203 0.35650 0.14099 0.54415 -0.12602 0.05660 0.00758 0.01557 0.01032 0.02820 0.03391 0.27442 0.49370 0.07697 -0.00971 0.00541 0.01222 0.00779 1.10439 0.88483 0.21010 0.21995 0.20447 0.74215 0.50154 0.52140 0.49375 0.47505 0.27569 0.34059 0.24691 -0.03780 0.00816 0.00529 -0.02419 0.01121 0.01333 0.02045 0.01886 0.00415 0.27299 0.45587 0.08482 0.14450 0.00448 0.01068 0.00853 0.27380 0.48992 0.06463 -0.03777 0.01192 0.00499 0.00416 0.27184 0.49078 0.10300 -0.00081 0.00422 0.01139 0.00486 1.10437 0.88490 0.22316 0.20629 0.20571 0.73853 0.52496 0.49824 0.49383 0.49078 0.36387 0.27209 0.24439 -0.00821 0.03061 -0.02930 -0.05718 0.01618 0.01298 0.01390 0.02172 0.00451 0.27215 0.48866 0.10058 0.00041 0.00500 0.01192 0.00396 0.27374 0.48509 0.06743 0.00941 0.01218 0.00433 0.00452 0.27358 0.47644 0.05058 -0.00097 0.00771 0.00471 0.00875 1.09534 0.89602 0.24592 0.30808 0.23833 0.84186 0.57601 0.67904 0.56247 0.69286 0.34342 0.53116 0.34015 -0.70359 -0.04519 -0.06781 -0.05352 0.00688 0.00858 0.00765 0.00762 0.00409 0.26726 0.51276 0.38259 -0.11497 0.00646 0.00270 0.00204 1.13195 0.85481 0.16735 0.15846 0.16374 0.58257 0.37399 0.35693 0.36039 0.19344 0.15718 0.11602 0.05559 0.03431 0.37480 0.23260 0.13268 0.02776 0.00925 0.02582 0.01757 0.02424 1.10449 0.88504 0.19202 0.19980 0.22410 0.72514 0.47321 0.48628 0.53385 0.52970 0.24017 0.26575 0.36881 -0.43213 -0.07091 -0.02547 0.03789 0.01152 0.01292 0.01413 0.01152 0.01823 1.10448 0.88504 0.19206 0.20998 0.21445 0.72527 0.47340 0.50526 0.51440 0.53275 0.23530 0.31922 0.33579 -0.28796 -0.08544 0.09064 0.02876 0.01588 0.01027 0.01218 0.01146 0.01882 1.10440 0.88487 0.21269 0.21131 0.20753 0.73959 0.50550 0.50771 0.49609 0.46597 0.31168 0.25173 0.29421 0.07214 0.00550 0.02018 0.02745 0.01382 0.00496 0.01768 0.01187 0.01294 1.10436 0.88485 0.21387 0.21442 0.20993 0.74009 0.50402 0.50667 0.49823 0.47668 0.34297 0.31193 0.31185 0.09336 0.04412 -0.03805 0.02436 0.01711 0.00371 0.00825 0.00726 0.01277 1.10434 0.88480 0.21641 0.21333 0.20986 0.73811 0.51008 0.50274 0.49689 0.47684 0.29509 0.34014 0.34073 0.14462 0.03614 0.03403 0.00488 0.00885 0.00794 0.01240 0.00478 0.01452 1.10440 0.88488 0.21395 0.21110 0.20643 0.73963 0.50816 0.50528 0.49690 0.46610 0.31103 0.28575 0.25981 -0.03598 0.00806 0.05407 -0.03254 0.01244 0.00612 0.01944 0.01235 0.01091 1.10434 0.88480 0.21634 0.21261 0.21101 0.73875 0.51080 0.50210 0.49762 0.46867 0.29638 0.34012 0.33826 0.08198 0.03752 0.04502 0.00682 0.00687 0.00682 0.01493 0.00658 0.01317 1.10435 0.88485 0.21547 0.21334 0.20959 0.74020 0.50825 0.50447 0.49856 0.46978 0.35774 0.31661 0.28413 0.07475 0.04151 -0.03892 0.00270 0.01252 0.00424 0.01453 0.00473 0.01265 1.10434 0.88494 0.21340 0.21106 0.21117 0.73625 0.50506 0.50258 0.51344 0.45320 0.33828 0.31339 0.21665 0.06096 0.01740 -0.01552 0.01503 0.01746 0.00682 0.01298 0.00545 0.01678 0.27456 0.48322 0.11087 -0.00831 0.00454 0.00577 0.01052 0.27495 0.47585 0.09005 0.00460 0.01050 0.00602 0.00462 0.27371 0.47768 0.08549 -0.02869 0.01116 0.00552 0.00557 0.27290 0.47529 0.08334 -0.02036 0.00769 0.00939 0.00480 0.27245 0.48570 0.09907 -0.00568 0.00484 0.00578 0.01089 0.27255 0.48301 0.09693 -0.00514 0.00484 0.00650 0.01021 0.27386 0.47582 0.08570 0.00605 0.00771 0.00959 0.00526 0.27486 0.47683 0.10595 0.00490 0.00636 0.00798 0.00854 0.27442 0.48418 0.11070 -0.00910 0.00468 0.00811 0.00806 0.27478 0.47754 0.09046 -0.01115 0.01071 0.00605 0.00435 0.27331 0.47270 0.07118 -0.00419 0.00812 0.00942 0.00517 0.27244 0.48427 0.09725 -0.01042 0.00455 0.00769 0.00928 0.27483 0.48134 0.10421 -0.00659 0.00543 0.00693 0.01065 0.27301 0.47228 0.07911 -0.00181 0.01077 0.00663 0.00472 0.27257 0.48762 0.10347 -0.01240 0.00487 0.00794 0.00866 0.27283 0.47790 0.08520 0.00906 0.00843 0.00886 0.00492 0.27477 0.49224 0.07360 -0.04700 0.00819 0.00875 0.00466 0.27493 0.48407 0.09643 0.02388 0.01147 0.00581 0.00475 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 H C C C C H C H C H C H H H C H H H N H B C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.185202 -0.442997 -0.017164 -0.450039 0.200251 0.181056 -0.085698 0.187156 -0.615484 0.139211 -0.240271 0.018134 0.188360 0.114711 -0.256339 0.117317 0.143303 0.179202 0.484641 -0.058835 -0.551460 0.193958 -0.062015 -0.379809 -0.492750 -0.597523 -0.248284 -0.541495 -0.436060 -0.341142 0.118827 0.133407 0.169571 0.166960 0.126959 0.131095 0.136012 0.114572 0.118953 0.147258 0.164285 0.134941 0.123203 0.155281 0.127281 0.132801 0.184794 0.098662 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 9 11 15 19 21 22 23 24 25 26 27 28 29 30 C C C C C C C C N B C C C C C C C C C -0.257795 0.163892 -0.262883 0.200251 0.053513 -0.615484 0.080934 0.183484 0.484641 -0.610295 0.193958 -0.062015 -0.127575 -0.029259 -0.215844 0.017927 -0.119066 -0.020698 -0.057685 -1.00000 278.345 9.077 293.098 1.357 -19.659 247.034 270.316 1.549 261.613 4.650 -14.881 230.536 -15.0695 -0.0006 0.0004 0.0005 15.9668 22.5712 55.2494 63.0729 83.9696 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.0777 62.5768 83.2288 103.9651 127.2827 139.5225 156.9897 183.8969 210.3936 221.7476 240.5189 243.4334 281.1033 281.5674 301.2800 303.6825 309.7499 315.4605 327.7992 331.4462 341.3960 355.4314 378.7859 389.6477 400.4587 443.7960 461.0001 468.4974 480.8863 509.8407 545.8883 557.4213 561.3765 591.1085 636.0066 721.9671 735.0881 744.4105 772.1621 790.7642 813.8536 849.7467 854.0250 886.7771 888.5391 910.9975 938.9260 944.1626 952.8421 957.8631 965.1843 990.5949 993.2934 1007.1716 1007.7184 1014.3198 1053.3746 1063.9120 1078.9491 1081.3923 1084.3912 1086.1571 1117.6445 1127.7512 1149.9213 1164.1470 1171.9764 1177.1105 1180.5554 1185.0660 1200.1079 1210.7652 1213.1925 1241.3970 1249.2511 1257.0534 1270.7651 1301.9308 1311.2261 1320.6875 1357.6030 1361.0829 1365.0655 1375.2008 1377.1501 1383.4087 1397.8754 1412.1527 1439.9473 1463.0567 1468.1573 1471.8068 1473.8246 1476.8752 1481.0627 1485.2608 1486.5080 1491.1545 1497.0416 1497.1454 1499.9789 1503.6749 1509.5033 1512.3485 1515.8520 1519.9929 1524.9409 1626.1214 1645.9646 2326.3346 2900.2493 2909.2638 2942.4228 2945.1209 2963.6878 2966.7141 2972.6682 2976.2836 3012.6818 3014.9094 3016.8024 3049.6671 3050.8203 3051.1085 3052.3540 3055.4842 3069.3664 3075.7905 3088.8377 3089.2919 3108.1497 3113.2773 3121.2523 3157.2010 3175.3199 3186.8873 3192.8953 3213.5208 3.7410 3.0998 3.2675 2.9449 2.4404 2.7388 3.0255 3.9974 1.6663 1.5046 1.9537 2.4315 1.9466 1.4313 1.5825 1.5223 2.0734 1.4068 1.3306 1.5934 1.4957 2.6210 2.1727 2.6076 2.3861 1.9265 2.5392 2.9545 2.8762 2.8336 3.1990 3.3842 2.1190 3.3391 4.9889 3.9626 2.3094 3.2729 1.8834 3.2186 3.0089 2.3022 1.7764 1.6578 2.2458 1.8320 1.5363 1.5177 1.7875 1.7456 1.4974 2.9128 1.6239 1.3341 1.3689 1.2655 1.6355 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