$title $operating system unix $symmetry c1 $redundant file=coord $user-defined bonds file=coord $coord file=coord $optimize internal on redundant on cartesian off global off basis off $atoms fe 1-2 \ basis =fe def2-TZVP \ jbas =fe def2-TZVP s 3-5,40 \ basis =s def2-TZVP \ jbas =s def2-TZVP n 6-8,11 \ basis =n def2-TZVP \ jbas =n def2-TZVP c 9-10,12-39,41-50 \ basis =c def2-TZVP \ jbas =c def2-TZVP h 51-86 \ basis =h def2-TZVP \ jbas =h def2-TZVP $basis file=basis $rundimensions dim(fock,dens)=2152026 natoms=86 nshell=710 nbf(CAO)=2072 dim(trafo[SAO<-->AO/CAO])=2580 rhfshells=2 nbf(AO)=1818 $uhfmo_alpha file=alpha $uhfmo_beta file=beta $uhf $alpha shells a 1-214 ( 1 ) $beta shells a 1-206 ( 1 ) $scfiterlimit 1000 $thize 0.10000000E-04 $thime 5 $scfdump $scfintunit unit=30 size=0 file=twoint $scfdiis $maxcor 500 MiB per_core $drvopt cartesian on basis off global off hessian on dipole on nuclear polarizability $interconversion off qconv=1.d-7 maxiter=25 $coordinateupdate dqmax=0.3 interpolate on statistics 5 $forceupdate ahlrichs numgeo=0 mingeo=3 maxgeo=4 modus= dynamic fail=0.3 threig=0.005 reseig=0.005 thrbig=3.0 scale=1.00 damping=0.0 $forceinit on diag=default $energy file=energy $grad file=gradient $forceapprox file=forceapprox $dft functional b3-lyp gridsize m4 $scfconv 7 $scfdamp start=4.700 step=0.050 min=0.050 $scforbitalshift closedshell=.25 $disp3 $ricore 1000 $rij $jbas file=auxbasis $last step tm2molden $last SCF energy change = -.25634108E-06 $ssquare from ridft 20.036 (not to be modified here) $charge from ridft -0.000 (not to be modified here) $dipole from force x 0.00512446726094 y -0.16581316828540 z -0.52642093372148 a.u. | dipole | = 1.4029056097 debye $optinfo file=optinfo $hessapprox file=hessapprox $orbital_max_rnorm 0.21608430819118E-02 $subenergy Etot E1 Ej Ex Ec En Disp -5884.709302386 -28171.11513896 12598.63031721 -362.5710718878 -17.99919882417 10068.50761943 -.1618293582345 $dipgrad file=dipgrad $hessian (projected) file=hessian 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-0.0225491515 -0.0106967582 -0.0250895874 0.0150914474 2016 -0.0099105692 -0.0255599583 0.0229530469 0.0105641346 0.0175861030 2017 0.0228793877 -0.0245694699 -0.0014524422 0.0103299598 0.0169189350 2018 0.1610051049 -0.0386325082 -0.0177511916 -0.1065839836 0.0899777081 2019 0.0013306966 0.0524000835 -0.0244907514 0.0502010020 -0.0175040670 2020 0.0185358503 -0.0538302620 -0.0719947637 0.0141995557 0.0310636195 2021 -0.0127011966 0.0230250041 0.0078196083 0.0121339846 0.0037432342 2022 -0.0104026674 0.0054189638 -0.0054754788 -0.0074270909 0.0056821658 2023 -0.0282220525 0.0471553849 -0.0820668356 -0.2086439191 -0.0110114840 2024 0.0141372532 0.0402685520 -0.0466569205 0.0131490804 -0.0144088500 2025 0.0831416840 0.0980234825 0.0711797282 -0.1550060092 -0.0004631269 2026 0.0122318263 0.0051028144 0.0045793852 -0.0007770516 -0.0028119329 2027 -0.0002154932 0.0007896351 0.0002469680 -0.0001652749 0.0005418631 2028 -0.0006746967 0.0009454017 -0.0026593367 0.0006355920 -0.0064477586 2029 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-0.0078469318 0.0195639241 -0.2845480664 25829 0.0217218187 -0.0089904117 0.0029847282 0.0105653431 -0.0028627353 25830 0.0052367691 -0.0048637049 0.0056725440 0.0336884524 -0.0576423605 25831 0.0123070788 0.0354910194 0.0079396834 0.0539642688 0.0270250737 25832 -0.0479007447 0.0082992444 -0.0030374318 0.0136606077 0.0247242810 25833 0.0142912612 -0.0424683511 0.0450669021 -0.0357961518 0.0010993209 25834 -0.0025598314 -0.1036454513 -0.1104057443 -0.0002510780 -0.0205227083 25835 0.0805583032 -0.0853410919 0.0021964158 0.0150104799 -0.0102049594 25836 -0.0049216535 0.0679691523 -0.0875447291 0.0407144215 -0.0924661174 25837 -0.0437647958 -0.0609993462 -0.0790591741 -0.0735701389 -0.0028651284 25838 0.0111317869 0.0090147781 -0.0014386215 -0.0179487648 -0.0328566081 25839 -0.0000841553 0.0028662258 0.0049907288 0.0029133766 -0.0049009755 25840 -0.0090058620 -0.0107057499 -0.0067173328 -0.0003139874 -0.0018958094 25841 -0.0158096652 -0.0207768764 -0.0057423029 -0.0003118314 0.0085940088 25842 -0.0046189743 0.0085592009 0.0177941008 0.0756874380 0.1223515895 25843 0.0002820027 0.0011618039 0.0080535131 0.0089026290 0.0330864956 25844 -0.0597064724 0.0645040168 0.0841022958 -0.0037554012 0.0146675507 25845 0.0371998210 0.0912023303 0.0000697484 -0.0000977838 0.0008164317 25846 -0.0018748261 0.0002274674 0.0000690986 -0.0002286200 0.0005025909 25847 0.0002259721 0.0000906420 -0.0016465501 0.0039746003 0.0058193423 25848 -0.0679151334 0.1525871458 0.0604450612 0.0031203894 -0.0002206526 25849 0.1631987954 0.0147047006 -0.0021994151 0.0026005925 -0.0006721160 25850 0.0006568022 -0.0147736607 0.0118751864 0.4531591183 -0.0459826059 25851 0.0472786423 0.1552044901 -0.4527159957 -0.0335729467 -0.0213735392 25852 -0.0099701022 0.0038737466 -0.2534547346 $vibrational reduced masses 7.0213219200 7.1580355190 8.9139504755 7.7596688268 8.0825010306 8.2711607488 6.1129476025 6.0179839761 5.4235179382 5.9554673309 5.5337691589 4.8361636449 5.9176762740 5.6145997206 6.5195272980 5.3142538549 5.5291491828 5.1652987198 5.2471028316 5.6794635944 4.1543163089 4.4383924231 4.2612650899 4.2193168698 3.5931110834 3.6732938570 3.6407781825 5.1812769650 4.6265501826 5.1834512787 5.4803273884 4.2637592915 4.4246711421 5.4951048650 4.8169518965 4.2335603929 4.5393889766 1.6149907431 1.5667220106 2.0004471862 1.2195319785 1.9205662242 2.8247025070 1.7943563661 4.6579242166 9.5027274358 7.1386889744 5.9216399741 8.2332499728 6.0391157913 6.6596957388 6.2743458267 10.4162685175 5.0464827844 4.8310524859 4.7050525264 4.9153441914 8.4220968069 6.6824350087 6.6904339993 6.7433529384 6.8726068785 7.7649023537 7.9913181108 7.5444314182 7.2681155436 4.6905938076 5.1179299586 4.0682698251 3.8659850431 3.7375659233 3.7675481907 3.8165138946 3.7947707003 5.3398844266 5.2782811153 4.0196935160 4.0459617418 4.0459488053 3.9878368290 4.0371915998 4.0450452159 7.7085350714 7.7024483983 7.3683975475 7.3738558336 6.2822193969 6.2182204368 6.3042312174 6.2615185340 6.1358148177 6.1327701522 5.9234617675 6.0892725492 5.7984603254 5.7921638666 6.1723687498 6.1771491056 2.9811207561 2.9127905004 2.3498996011 2.4869265945 1.6274410904 1.5495527658 1.3341734722 1.3767734039 1.4320776752 1.4574434821 4.8434009075 4.6674987107 2.2316480656 2.1731882546 2.9269080881 2.8442551567 1.5833117753 1.5785768159 2.0934281657 2.0604991300 3.3565778205 3.4653835994 2.8649476366 3.0797700019 6.5033276370 6.4663549118 1.3102151571 1.3108574791 1.3332699761 1.3511186142 1.3812131603 1.3889771023 1.2782236576 1.2775843022 1.1959140090 1.2126629957 1.2868671365 1.2860245790 1.1829151598 1.1839998876 1.2613215325 1.2627787434 1.3045268403 1.3063154137 1.2920751831 1.2894559740 5.4600382408 5.7298822975 5.8360794945 5.7123780616 2.1730341205 2.1679444568 2.3345558578 2.3213620455 2.2309006833 2.2257312344 2.1948847880 2.1781586093 1.6726008952 1.6691469302 1.6849418534 1.6750202723 1.1781681825 1.1533826356 1.1471344427 1.1421793239 1.1555028689 1.1605720219 2.0517997357 2.0827515121 2.5035014179 2.6050578510 2.3214455973 2.1265102275 2.4964829232 2.3213735368 2.6175470401 3.2776824098 2.7985668927 2.6696708132 2.5711589509 2.6648031617 3.0310419844 3.2931929657 4.4476627166 4.8936956170 1.2880543767 1.1799623876 1.1965293044 1.1726932167 3.1503838684 3.9073673824 1.0654056606 1.0639849846 1.0679610148 1.1071357720 2.0630474036 1.9081263295 2.1398391427 2.1453885240 1.0600975183 1.0611790580 1.8598473279 2.2707918594 1.1932160096 1.0859503966 2.3971455923 2.4118957258 2.4387356209 2.4451654123 2.5718840410 2.6383758393 4.7215621249 4.6982468192 5.2349077061 5.2728194713 5.9248684726 5.9301143153 5.1323816307 5.1454543662 5.2767706639 5.3647438020 5.4160075808 5.4370631279 1.0283578753 1.0283851752 1.0285001182 1.0284821409 1.1059799288 1.1060022357 1.1079060675 1.1078679592 1.1073714000 1.1073795545 1.1046877355 1.1045881670 1.0865175239 1.0865165969 1.0854329529 1.0854187605 1.0859809253 1.0859893473 1.0891095006 1.0890869138 1.0894641342 1.0894622746 1.0892214820 1.0891753389 1.0920203051 1.0920279905 1.0923955213 1.0924612479 1.0942027266 1.0942756905 1.0957432946 1.0957272954 1.0969298852 1.0969183509 1.0924729882 1.0924253584 $nvibro 258 $vibrational spectrum # mode symmetry wave number IR intensity selection rules # cm**(-1) km/mol IR RAMAN 1 -0.00 0.00000 - - 2 0.00 0.00000 - - 3 0.00 0.00000 - - 4 0.00 0.00000 - - 5 0.00 0.00000 - - 6 0.00 0.00000 - - 7 a 19.06 0.00525 YES YES 8 a 31.69 0.18142 YES YES 9 a 37.81 0.03935 YES YES 10 a 38.63 0.00920 YES YES 11 a 49.80 0.07947 YES YES 12 a 51.24 0.33818 YES YES 13 a 53.77 0.17709 YES YES 14 a 62.06 0.14716 YES YES 15 a 71.87 0.42321 YES YES 16 a 73.86 0.58086 YES YES 17 a 75.76 0.17224 YES YES 18 a 83.17 0.88942 YES YES 19 a 88.02 1.25423 YES YES 20 a 91.37 0.50973 YES YES 21 a 102.11 1.41136 YES YES 22 a 102.67 2.11109 YES YES 23 a 103.72 1.87787 YES YES 24 a 114.88 0.99237 YES YES 25 a 120.36 0.03932 YES YES 26 a 125.88 1.68271 YES YES 27 a 127.45 4.78978 YES YES 28 a 129.08 0.61174 YES YES 29 a 135.94 2.81685 YES YES 30 a 138.92 1.19759 YES YES 31 a 142.68 1.72411 YES YES 32 a 155.08 3.93857 YES YES 33 a 156.93 5.21391 YES YES 34 a 169.63 7.00615 YES YES 35 a 175.10 17.37080 YES YES 36 a 182.92 6.65483 YES YES 37 a 187.96 0.67355 YES YES 38 a 195.94 1.73010 YES YES 39 a 196.87 0.51970 YES YES 40 a 201.49 3.30977 YES YES 41 a 201.98 1.32066 YES YES 42 a 203.95 9.87399 YES YES 43 a 206.30 1.52373 YES YES 44 a 208.94 4.71795 YES YES 45 a 220.00 4.50081 YES YES 46 a 229.04 1.00297 YES YES 47 a 238.53 4.09994 YES YES 48 a 240.54 0.31081 YES YES 49 a 248.74 0.08910 YES YES 50 a 251.73 3.36401 YES YES 51 a 278.50 13.72998 YES YES 52 a 285.37 2.34202 YES YES 53 a 294.42 17.77733 YES YES 54 a 302.52 6.81184 YES YES 55 a 312.86 1.46612 YES YES 56 a 317.25 13.46691 YES YES 57 a 320.08 2.05775 YES YES 58 a 329.41 42.95644 YES YES 59 a 360.92 3.70337 YES YES 60 a 362.81 0.97182 YES YES 61 a 388.80 8.88045 YES YES 62 a 390.47 2.61630 YES YES 63 a 407.11 0.27092 YES YES 64 a 413.26 26.76683 YES YES 65 a 431.43 1.08740 YES YES 66 a 438.19 12.76826 YES YES 67 a 465.21 8.72208 YES YES 68 a 465.42 1.62530 YES YES 69 a 472.06 10.82575 YES YES 70 a 473.81 1.46940 YES YES 71 a 477.43 12.07854 YES YES 72 a 477.91 12.83482 YES YES 73 a 492.10 7.14403 YES YES 74 a 492.84 32.47326 YES YES 75 a 510.38 5.56684 YES YES 76 a 512.35 5.17483 YES YES 77 a 549.81 1.51909 YES YES 78 a 550.08 0.44956 YES YES 79 a 556.17 3.81146 YES YES 80 a 556.57 1.42607 YES YES 81 a 566.56 14.10632 YES YES 82 a 567.38 5.38325 YES YES 83 a 604.35 0.25866 YES YES 84 a 605.91 0.23607 YES YES 85 a 611.22 1.68860 YES YES 86 a 611.37 2.13652 YES YES 87 a 655.47 0.18636 YES YES 88 a 657.28 0.92040 YES YES 89 a 666.85 1.54614 YES YES 90 a 669.99 1.21158 YES YES 91 a 677.90 1.17646 YES YES 92 a 678.16 1.07956 YES YES 93 a 679.47 0.04480 YES YES 94 a 680.54 1.12132 YES YES 95 a 701.25 1.60712 YES YES 96 a 701.90 0.00070 YES YES 97 a 717.20 1.00308 YES YES 98 a 717.89 1.32537 YES YES 99 a 749.33 10.70912 YES YES 100 a 749.85 3.01342 YES YES 101 a 750.41 7.89242 YES YES 102 a 750.75 19.66586 YES YES 103 a 757.38 20.39579 YES YES 104 a 757.99 97.52261 YES YES 105 a 759.23 34.97072 YES YES 106 a 759.67 25.20619 YES YES 107 a 762.22 76.59696 YES YES 108 a 763.17 13.18257 YES YES 109 a 780.01 0.17359 YES YES 110 a 781.05 4.56377 YES YES 111 a 846.93 50.29333 YES YES 112 a 850.49 6.37233 YES YES 113 a 859.32 52.46761 YES YES 114 a 859.79 27.25419 YES YES 115 a 865.58 7.23502 YES YES 116 a 866.10 5.61777 YES YES 117 a 877.77 46.02349 YES YES 118 a 878.62 0.78306 YES YES 119 a 890.16 0.99492 YES YES 120 a 892.09 1.49159 YES YES 121 a 895.88 2.05599 YES YES 122 a 897.70 17.41934 YES YES 123 a 928.59 23.66614 YES YES 124 a 929.17 14.44240 YES YES 125 a 937.37 1.79381 YES YES 126 a 937.62 1.93973 YES YES 127 a 942.06 0.09609 YES YES 128 a 942.62 1.83495 YES YES 129 a 944.54 2.82471 YES YES 130 a 945.03 6.38369 YES YES 131 a 964.10 0.19562 YES YES 132 a 964.16 0.08211 YES YES 133 a 969.26 1.41392 YES YES 134 a 970.51 4.39667 YES YES 135 a 970.98 0.91505 YES YES 136 a 971.13 0.02493 YES YES 137 a 975.71 3.54743 YES YES 138 a 977.86 0.76170 YES YES 139 a 981.48 1.04567 YES YES 140 a 981.62 0.87565 YES YES 141 a 982.38 0.61902 YES YES 142 a 983.96 18.89521 YES YES 143 a 990.78 30.87228 YES YES 144 a 992.08 1.17677 YES YES 145 a 1053.05 8.49598 YES YES 146 a 1053.27 27.00732 YES YES 147 a 1053.34 45.11114 YES YES 148 a 1053.62 1.98437 YES YES 149 a 1068.57 13.28568 YES YES 150 a 1068.89 2.40390 YES YES 151 a 1072.68 4.60484 YES YES 152 a 1072.89 0.95880 YES YES 153 a 1073.34 5.73966 YES YES 154 a 1073.60 5.92697 YES YES 155 a 1132.00 14.72357 YES YES 156 a 1132.72 12.96318 YES YES 157 a 1151.59 19.51700 YES YES 158 a 1152.29 21.13851 YES YES 159 a 1152.94 11.96883 YES YES 160 a 1153.44 3.71316 YES YES 161 a 1190.02 1.82176 YES YES 162 a 1190.39 0.23532 YES YES 163 a 1192.61 15.02459 YES YES 164 a 1193.20 16.69141 YES YES 165 a 1194.77 5.18122 YES YES 166 a 1195.25 5.41821 YES YES 167 a 1209.09 43.28131 YES YES 168 a 1211.94 0.04912 YES YES 169 a 1234.13 71.90947 YES YES 170 a 1238.11 4.93554 YES YES 171 a 1272.50 21.74074 YES YES 172 a 1274.38 62.03952 YES YES 173 a 1283.49 55.33130 YES YES 174 a 1286.08 85.68950 YES YES 175 a 1288.51 66.05979 YES YES 176 a 1291.20 233.20658 YES YES 177 a 1308.23 23.58128 YES YES 178 a 1308.75 38.33834 YES YES 179 a 1314.85 15.07939 YES YES 180 a 1315.56 6.97591 YES YES 181 a 1317.13 35.24866 YES YES 182 a 1317.66 93.49919 YES YES 183 a 1324.00 7.78297 YES YES 184 a 1324.45 98.55746 YES YES 185 a 1341.07 6.66401 YES YES 186 a 1342.50 4.22936 YES YES 187 a 1344.28 13.92090 YES YES 188 a 1344.67 0.68755 YES YES 189 a 1355.01 31.90971 YES YES 190 a 1357.97 619.02745 YES YES 191 a 1461.58 4.63863 YES YES 192 a 1461.66 5.71672 YES YES 193 a 1464.31 4.00902 YES YES 194 a 1466.23 4.11496 YES YES 195 a 1466.83 78.47713 YES YES 196 a 1467.40 69.15574 YES YES 197 a 1468.51 57.01736 YES YES 198 a 1469.53 21.10273 YES YES 199 a 1472.95 8.99676 YES YES 200 a 1473.32 6.09909 YES YES 201 a 1475.74 6.94469 YES YES 202 a 1476.43 9.38553 YES YES 203 a 1480.61 10.66195 YES YES 204 a 1483.23 1.08780 YES YES 205 a 1491.04 140.52971 YES YES 206 a 1491.86 268.68800 YES YES 207 a 1494.50 154.26390 YES YES 208 a 1497.33 175.84926 YES YES 209 a 1515.94 27.57823 YES YES 210 a 1516.52 282.26088 YES YES 211 a 1582.00 5.78529 YES YES 212 a 1582.22 9.55882 YES YES 213 a 1585.65 6.87763 YES YES 214 a 1586.24 8.14755 YES YES 215 a 1597.15 3.43447 YES YES 216 a 1597.29 0.32332 YES YES 217 a 1612.57 38.60047 YES YES 218 a 1613.61 223.68085 YES YES 219 a 1622.50 43.60541 YES YES 220 a 1624.46 45.32189 YES YES 221 a 1624.99 40.36016 YES YES 222 a 1625.38 19.78230 YES YES 223 a 3044.66 20.19199 YES YES 224 a 3044.80 11.25973 YES YES 225 a 3049.43 21.41452 YES YES 226 a 3049.62 5.03546 YES YES 227 a 3133.27 4.59888 YES YES 228 a 3133.34 4.68876 YES YES 229 a 3136.47 3.01988 YES YES 230 a 3136.76 4.45484 YES YES 231 a 3144.54 3.46092 YES YES 232 a 3144.73 3.60083 YES YES 233 a 3156.32 1.49778 YES YES 234 a 3156.44 2.64296 YES YES 235 a 3160.99 11.72329 YES YES 236 a 3161.02 7.90572 YES YES 237 a 3162.06 1.28221 YES YES 238 a 3162.10 3.49637 YES YES 239 a 3163.88 4.67779 YES YES 240 a 3163.97 4.45526 YES YES 241 a 3170.34 14.80038 YES YES 242 a 3170.43 14.45284 YES YES 243 a 3172.11 5.94349 YES YES 244 a 3172.17 7.71501 YES YES 245 a 3173.81 7.77915 YES YES 246 a 3174.04 2.90668 YES YES 247 a 3186.52 5.97554 YES YES 248 a 3186.79 7.25161 YES YES 249 a 3186.84 16.88001 YES YES 250 a 3186.97 24.57421 YES YES 251 a 3192.02 20.65362 YES YES 252 a 3192.10 12.50370 YES YES 253 a 3194.14 10.97674 YES YES 254 a 3194.26 8.74928 YES YES 255 a 3194.46 11.01547 YES YES 256 a 3194.56 19.36242 YES YES 257 a 3201.11 8.98762 YES YES 258 a 3201.36 8.06355 YES YES $end