$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 dy 1 \ basis =dy def2-TZVP \ ecp =dy def2-ecp \ jbas =dy def2-TZVP n 2-3 \ basis =n def-SV(P) \ jbas =n def-SV(P) c 4,6,8,10,12,15,17,19-24,28,32,34,38,42-47,52,56,60,67 \ basis =c def-SV(P) \ jbas =c def-SV(P) h 5,7,9,11,13-14,16,18,25-27,29-31,33,35-37,39-41,48-51,53-55,57-59,61-66, \ 68-69 \ basis =h def-SV(P) \ jbas =h def-SV(P) $basis file=basis $ecp file=basis $newecp $rundimensions dim(fock,dens)=199125 natoms=69 nshell=279 nbf(CAO)=629 dim(trafo[SAO<-->AO/CAO])=734 rhfshells=2 nbf(AO)=577 $uhfmo_alpha file=alpha $uhfmo_beta file=beta $uhf $alpha shells a 1-129 ( 1 ) $beta shells a 1-124 ( 1 ) $scfiterlimit 3000 $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 $ricore 1000 $rij $jbas file=auxbasis $dft functional pbe0 gridsize m4 $scfconv 7 $scfdamp start=4.700 step=0.050 min=0.050 $scforbitalshift closedshell=.25 $disp3 $last step freeh $last SCF energy change = 0.80558266E-07 $ssquare from ridft 9.314 (not to be modified here) $charge from ridft -0.000 (not to be modified here) $dipole from force x 1.38282069917295 y 0.12180238160545 z -1.78270747077170 a.u. | dipole | = 5.7429702648 debye $optinfo file=optinfo $hessapprox file=hessapprox $orbital_max_rnorm 0.11741109733965E-02 $subenergy Etot E1 Ej Ex Ec En Disp -2044.800503568 -11538.35437141 5453.576583693 -162.9222143819 -9.196302409135 4212.161728255 -.6592731150404E-01 $dipgrad file=dipgrad $hessian (projected) file=hessian $vibrational normal modes 1 1 0.0295966474 -0.0015863942 0.1048189775 -0.0324393621 0.0140717163 1 2 -0.0024917127 -0.0091361576 0.0071450560 0.0045281809 0.0014544281 1 3 0.0129106439 -0.0422283158 -0.0251045471 -0.0127310780 -0.0052811722 1 4 -0.0102681832 0.0143788219 0.0137070178 -0.0010592286 0.0010442704 1 5 0.0092657018 0.0004063614 0.0187651526 -0.0176158179 0.0267597922 1 6 -0.0079978627 -0.0083300857 0.0012012732 -0.0173205721 0.0117144336 1 7 0.0190644950 0.0022199667 0.0130092992 0.0094853108 0.0266627345 1 8 -0.0265679181 0.0084647051 -0.0306695483 -0.0154632996 -0.0012964396 1 9 0.0008761492 0.0037238530 -0.0062085222 0.0033894887 0.0006219910 110 -0.0012980435 0.0041926886 -0.0068809352 0.0628911988 0.0006732759 111 -0.0021823785 -0.0022650153 -0.0014628427 0.0020720260 0.0074642351 112 -0.0014790585 0.0006586896 0.0003387231 -0.0000556251 0.0001712004 113 -0.0000528633 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141 -0.0000044057 -0.0000031418 0.0000039653 -0.0000011610 0.0000062881 142 -0.0000034355 0.0000000874 2 1 0.0621094477 -0.0281581361 0.0069799486 0.0547228549 -0.0519492905 2 2 -0.0131581488 -0.0195639332 -0.0040441494 0.0005211585 -0.0224396364 2 3 0.0928591142 -0.0264084991 -0.0062653288 -0.0094468546 0.0044657037 2 4 0.0027585202 0.0055985474 0.0058747640 -0.0138175270 -0.0027547688 2 5 -0.0159907294 -0.0212337974 0.0266725386 -0.0149943982 -0.0202807183 2 6 -0.0052244676 0.0137786701 -0.0126765107 0.0218656492 0.0094680030 2 7 0.0027285515 -0.0046249623 -0.0033372614 0.0019848469 -0.0151370631 2 8 -0.0036069485 0.0046565129 0.0043023982 -0.0057230933 -0.0034644151 2 9 0.0029571326 0.0010008037 -0.0007212437 0.0006705309 -0.0047064386 210 -0.0002971678 0.0037669243 -0.0087151365 -0.0352310066 0.0014144897 211 0.0052807485 -0.0124980789 -0.0054702183 -0.0007769036 -0.0053577092 212 -0.0003152140 -0.0022833391 0.0002018046 0.0000963555 0.0000291864 213 -0.0000056868 -0.0001937962 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-0.0017606304 0.0045459374 -0.0039659664 0.0084370678 0.0276923364 2014 -0.0932929214 -0.0084410284 0.0065909942 0.0081586872 0.0390778043 2015 0.0037373270 -0.1750317792 -0.2088253875 0.1329423103 -0.0143023795 2016 -0.1989723909 -0.7100789966 -0.2127602159 0.0783073273 0.4210942893 2017 -0.1862865069 -0.0261066774 -0.1595866783 -0.1005045171 -0.0126005986 2018 0.0046150084 -0.0070100693 -0.0008629465 -0.0960350408 -0.1063976184 2019 -0.0031766841 0.0011102190 0.0259554144 0.0037789167 0.0013498179 2020 -0.0007630488 -0.0000896850 -0.0000224079 -0.0015856390 0.0001296538 2021 -0.0050881346 0.0438002654 0.1285289631 -0.0170430143 -0.0179474667 2022 -0.0030595870 -0.0168249285 -0.0034409013 -0.0007633552 -0.1111829729 2023 0.1654042235 0.0079633331 -0.0067307617 -0.0003388649 0.0209860046 2024 0.0580893684 -0.0453253195 -0.0282191755 0.0032683151 -0.3121159772 2025 -0.2169099548 -0.3570731784 0.0014015698 0.0034967650 0.0159457519 2026 -0.0018226038 0.0027613987 -0.0065773623 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6.7232348204 7.3751156442 5.7621665938 5.7406411105 5.0655783168 4.2669691324 4.0005356515 3.7202425101 3.3721734325 5.4309044196 5.0147469255 2.9323905535 2.3264994353 1.4944359441 1.4623872928 2.6784743312 1.9780072578 1.8246612352 1.5512849245 2.1547026666 2.1048041973 1.9322162020 1.5722273456 1.8538699977 1.5507460629 1.4974770579 1.2950704381 2.0596349756 2.0675040717 1.6346149708 1.8074082868 1.4093821045 1.3863809731 2.4746888500 3.3089788995 2.1677564789 3.2682860641 1.8890388345 2.3976750155 2.4648750146 2.4293375262 2.6016477458 2.3738137667 2.2902154273 2.5889435367 2.5168596044 3.0637607411 5.2225333434 3.0379110936 3.2003083683 4.0593971591 3.9774580141 3.8719036746 3.8203932617 1.9195999863 3.5063174439 4.1737256206 4.0984501217 3.8958557905 4.0450475901 2.5392186367 2.5469459190 4.0028253234 4.0467935739 4.2384318858 2.7518723913 4.5110310711 4.4772467166 4.2171152183 4.2995370853 2.7793452166 3.7364693418 1.3329914797 2.2728015540 2.2341623579 1.6944913655 2.2261736966 2.2611119023 1.9538316866 1.3269421877 1.3415187435 1.8279631742 2.0919678112 1.4354777983 1.4071912593 1.4075106950 1.3994167572 2.6821868700 2.4559323808 1.3816947568 1.3917425190 1.3468701291 1.4003322571 1.4043753430 1.3881432840 1.3713753863 1.4598022852 1.4725469900 1.4930359029 1.5009717475 2.7065440910 2.7750132480 1.9165815331 1.9231355997 1.8858475070 1.8956563130 1.7778219816 1.7695553344 1.9111540993 1.4968175727 3.7752959047 3.7720186772 3.8040728010 3.7079266023 1.4143133906 1.3894791496 1.7380479478 1.2756798211 1.2964695003 1.2320166778 1.5375596220 1.2724334301 1.3372896482 1.3288068295 1.2811129779 1.2704331518 1.2760616625 1.2223606643 1.2227090167 1.2190056942 1.2041200901 1.1565925057 1.3297385136 1.3625532272 1.4071478555 1.1963437265 1.2489833236 1.2587469130 1.2625872688 1.4875975271 1.4236872712 1.2638776293 1.1954433703 1.1629390462 1.1508599338 1.0932323131 1.1048126371 1.1293081534 1.0654026645 1.0927224124 1.2433477559 1.1175487356 1.1430393130 1.2091022366 2.3741195732 2.3221387231 2.1150026431 2.0858830423 2.3000523278 2.4994708363 4.9306483375 4.4671739087 5.1738073618 4.9544766480 4.6211470332 8.1943036414 5.0714023616 1.0417689631 1.0409364921 1.0429494004 1.0422366939 1.0436697601 1.0423536988 1.0462509551 1.0454378551 1.0460911731 1.0419876846 1.0595256828 1.1030101727 1.0988117436 1.0947495768 1.1016164223 1.1013238082 1.1011234054 1.0994945769 1.0984680610 1.0983050251 1.1019031918 1.0926360648 1.0969780379 1.1033564639 1.1029383208 1.0909901952 1.0609131853 1.1000086605 1.1024125599 1.1002522950 1.1000529453 1.0886907565 1.1010193721 1.1011355818 1.0996496867 1.0967118440 1.0993848571 1.0949617765 1.1158692865 $nvibro 207 $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 50.00 0.08219 YES YES 8 a 50.00 0.03710 YES YES 9 a 50.00 0.09897 YES YES 10 a 50.00 0.12196 YES YES 11 a 52.12 2.07600 YES YES 12 a 63.03 0.87543 YES YES 13 a 77.42 0.37255 YES YES 14 a 81.37 0.26518 YES YES 15 a 86.78 0.13159 YES YES 16 a 91.50 0.07590 YES YES 17 a 95.30 0.13285 YES YES 18 a 97.82 0.07191 YES YES 19 a 107.18 0.41122 YES YES 20 a 109.48 0.27385 YES YES 21 a 113.36 0.28406 YES YES 22 a 117.47 0.73400 YES YES 23 a 125.18 0.24773 YES YES 24 a 134.51 0.39639 YES YES 25 a 139.80 0.43369 YES YES 26 a 144.51 1.31801 YES YES 27 a 145.78 0.05141 YES YES 28 a 148.62 0.49041 YES YES 29 a 154.34 0.21021 YES YES 30 a 158.95 3.52966 YES YES 31 a 170.55 0.37144 YES YES 32 a 177.66 0.06197 YES YES 33 a 182.00 1.60271 YES YES 34 a 187.69 1.32745 YES YES 35 a 195.63 1.70932 YES YES 36 a 198.15 4.34473 YES YES 37 a 201.59 1.31538 YES YES 38 a 225.12 7.98744 YES YES 39 a 238.43 1.76410 YES YES 40 a 265.96 0.70363 YES YES 41 a 271.63 0.72293 YES YES 42 a 279.10 0.77899 YES YES 43 a 290.18 0.49931 YES YES 44 a 294.54 0.84763 YES YES 45 a 298.60 1.11856 YES YES 46 a 302.18 0.13077 YES YES 47 a 308.70 4.26060 YES YES 48 a 309.42 18.56972 YES YES 49 a 324.91 92.75516 YES YES 50 a 349.43 1.41079 YES YES 51 a 363.78 7.48867 YES YES 52 a 383.13 4.44445 YES YES 53 a 385.75 2.54804 YES YES 54 a 396.91 1.64970 YES YES 55 a 407.88 2.48851 YES YES 56 a 467.13 3.63809 YES YES 57 a 501.97 40.26283 YES YES 58 a 555.98 0.28589 YES YES 59 a 556.20 0.00573 YES YES 60 a 557.19 0.01623 YES YES 61 a 557.51 0.05242 YES YES 62 a 562.86 0.13851 YES YES 63 a 563.73 0.13735 YES YES 64 a 612.22 3.37409 YES YES 65 a 614.69 5.39582 YES YES 66 a 617.92 22.05821 YES YES 67 a 635.98 3.81737 YES YES 68 a 640.08 0.19147 YES YES 69 a 640.46 0.66294 YES YES 70 a 650.06 0.07134 YES YES 71 a 652.51 0.17685 YES YES 72 a 660.63 6.94999 YES YES 73 a 716.34 2.98114 YES YES 74 a 770.70 28.55750 YES YES 75 a 825.35 0.27734 YES YES 76 a 830.22 0.98374 YES YES 77 a 831.00 3.17289 YES YES 78 a 832.67 3.05528 YES YES 79 a 835.06 2.14650 YES YES 80 a 864.73 0.40243 YES YES 81 a 917.65 1.42768 YES YES 82 a 932.00 41.42015 YES YES 83 a 951.41 37.00742 YES YES 84 a 962.33 4.03961 YES YES 85 a 966.32 0.15653 YES YES 86 a 967.30 2.06863 YES YES 87 a 971.05 2.04474 YES YES 88 a 976.18 2.44320 YES YES 89 a 1019.67 64.15326 YES YES 90 a 1030.79 46.05390 YES YES 91 a 1038.15 5.17435 YES YES 92 a 1038.17 22.17441 YES YES 93 a 1039.97 23.25783 YES YES 94 a 1042.17 10.00319 YES YES 95 a 1044.86 4.46355 YES YES 96 a 1045.80 16.73073 YES YES 97 a 1046.77 3.70895 YES YES 98 a 1051.34 1.07435 YES YES 99 a 1057.23 0.31077 YES YES 100 a 1059.40 0.66797 YES YES 101 a 1061.52 0.64653 YES YES 102 a 1081.18 8.22427 YES YES 103 a 1086.75 8.77995 YES YES 104 a 1088.42 1.62680 YES YES 105 a 1089.29 4.68501 YES YES 106 a 1090.28 2.11084 YES YES 107 a 1092.99 3.70705 YES YES 108 a 1118.52 0.04815 YES YES 109 a 1121.30 1.26944 YES YES 110 a 1140.09 12.47987 YES YES 111 a 1195.69 13.55377 YES YES 112 a 1203.97 0.31148 YES YES 113 a 1204.49 0.42038 YES YES 114 a 1206.88 1.03505 YES YES 115 a 1208.60 0.06855 YES YES 116 a 1236.26 0.59115 YES YES 117 a 1287.20 15.00901 YES YES 118 a 1302.04 79.89986 YES YES 119 a 1319.19 2.78285 YES YES 120 a 1346.17 11.61718 YES YES 121 a 1363.50 7.85724 YES YES 122 a 1385.71 1.85708 YES YES 123 a 1399.04 0.03909 YES YES 124 a 1401.57 0.10538 YES YES 125 a 1404.50 0.39096 YES YES 126 a 1405.45 0.42500 YES YES 127 a 1407.07 0.55244 YES YES 128 a 1408.42 0.59442 YES YES 129 a 1410.69 8.30576 YES YES 130 a 1413.24 1.22289 YES YES 131 a 1414.59 0.38524 YES YES 132 a 1417.52 0.54778 YES YES 133 a 1438.36 2.18976 YES YES 134 a 1446.56 0.61408 YES YES 135 a 1449.97 3.92743 YES YES 136 a 1453.86 8.53784 YES YES 137 a 1456.68 1.62284 YES YES 138 a 1458.40 2.64532 YES YES 139 a 1460.63 10.61045 YES YES 140 a 1462.80 8.21436 YES YES 141 a 1463.71 2.34219 YES YES 142 a 1464.60 19.97559 YES YES 143 a 1465.15 7.40833 YES YES 144 a 1467.18 12.55013 YES YES 145 a 1468.03 8.43988 YES YES 146 a 1469.47 7.47709 YES YES 147 a 1471.15 7.66274 YES YES 148 a 1472.04 19.75862 YES YES 149 a 1473.03 6.15428 YES YES 150 a 1475.31 1.52568 YES YES 151 a 1475.93 13.65416 YES YES 152 a 1478.16 43.39736 YES YES 153 a 1480.86 13.16896 YES YES 154 a 1482.31 4.65741 YES YES 155 a 1487.09 3.63532 YES YES 156 a 1490.34 1.92332 YES YES 157 a 1497.57 8.83637 YES YES 158 a 1511.65 1.21909 YES YES 159 a 1514.13 0.15982 YES YES 160 a 1519.23 0.79567 YES YES 161 a 1521.23 0.46226 YES YES 162 a 1547.99 0.56528 YES YES 163 a 1551.02 0.77955 YES YES 164 a 1567.40 2.96567 YES YES 165 a 1572.51 2.45680 YES YES 166 a 1595.15 211.34667 YES YES 167 a 1700.37 1.02265 YES YES 168 a 1740.18 16.25472 YES YES 169 a 3014.63 26.71307 YES YES 170 a 3015.79 50.09855 YES YES 171 a 3016.49 47.74570 YES YES 172 a 3016.54 1.21747 YES YES 173 a 3019.86 13.81783 YES YES 174 a 3020.50 32.98825 YES YES 175 a 3025.54 14.46431 YES YES 176 a 3026.59 68.16358 YES YES 177 a 3030.67 27.78023 YES YES 178 a 3031.88 22.10273 YES YES 179 a 3035.67 18.80307 YES YES 180 a 3080.16 22.41246 YES YES 181 a 3081.80 29.87969 YES YES 182 a 3084.38 3.18919 YES YES 183 a 3085.47 7.23157 YES YES 184 a 3088.45 6.41955 YES YES 185 a 3089.96 10.62743 YES YES 186 a 3097.76 8.68651 YES YES 187 a 3101.29 16.03081 YES YES 188 a 3103.90 10.61325 YES YES 189 a 3110.87 9.07648 YES YES 190 a 3111.55 10.86661 YES YES 191 a 3114.71 4.21522 YES YES 192 a 3121.64 11.26878 YES YES 193 a 3127.84 11.63605 YES YES 194 a 3130.50 24.60081 YES YES 195 a 3140.56 7.81697 YES YES 196 a 3141.74 10.62802 YES YES 197 a 3143.65 12.91605 YES YES 198 a 3145.03 8.98264 YES YES 199 a 3146.68 6.61994 YES YES 200 a 3147.71 8.14372 YES YES 201 a 3150.34 10.76781 YES YES 202 a 3157.42 6.15997 YES YES 203 a 3158.51 15.43948 YES YES 204 a 3158.64 3.98925 YES YES 205 a 3160.35 4.79624 YES YES 206 a 3214.16 19.63771 YES YES 207 a 3231.30 14.08180 YES YES $end