Gaussian 16 06-Jul-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 0 243.0062999999999 AuxInfo=1/0/N:16,20,34,30,32,9,7,28,29,10,5,1,4,27,24,2,3,15,14,25/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.4/rA:39nC3C3C3C3C3HC3HC3C3HHHNB4CHHHCHHHC3NHC3C3C3C3HC3HC3HHHHH/rB:s1;s2;s3;s4;s1;s4;s5;s7;s9;s7;s9;s10;s3s10;s2;s15;s16;s16;s16;s15;s20;s20;s20;s1s5;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30s32;s30;s32;s34;s14;s15;/rC:-4.0109,-.0374,-.1057;-2.6378,-.0267,-.1288;-2.0545,1.2687,-.0479;-2.8017,2.4658,.09;-4.2064,2.3786,.1006;-4.5184,-.9948,-.1319;-2.0831,3.6763,.1891;-4.7972,3.2843,.1851;-.7057,3.6925,.1476;-.0167,2.4918,-.0062;-2.6295,4.6074,.2978;-.1511,4.6175,.223;1.0608,2.4241,-.0664;-.6977,1.3605,-.0938;-1.6942,-1.3615,-.1158;-1.3034,-1.6871,1.4455;-2.1976,-1.9476,2.0291;-.6175,-2.5415,1.5113;-.82,-.8505,1.9715;-2.4097,-2.6264,-.8491;-1.7412,-3.4961,-.8738;-3.3182,-2.9536,-.3221;-2.7006,-2.4177,-1.8876;-4.8125,1.1412,-.0113;-6.1921,1.055,.0383;-6.6731,1.8639,.3964;-7.0155,.0285,-.4536;-8.2438,-.1982,.1725;-6.6721,-.7321,-1.5738;-9.1109,-1.1675,-.3117;-8.5112,.3854,1.0476;-7.5356,-1.7171,-2.0352;-5.7363,-.5507,-2.088;-8.7586,-1.9404,-1.4129;-10.0614,-1.3279,.1849;-7.251,-2.3047,-2.9009;-9.4305,-2.7059,-1.7827;-.2468,.4459,-.2488;-.6381,-1.088,-.7402; NProcShared=20 Mem=52GB OldChk=E:\Documents\Gaussian\RandomLP\Quinoline_Me_6NHPh\H2\Quinoline_Me_6NHPh- Chk=Quinoline_Me_6NHPh-H2.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=4,10=3,18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/6=300,8=4,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=4,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 Quinoline_Me_6NHPh-H2 p Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Quinoline_Me_6NHPh-H2.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 9 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00176 0.00235 0.00290 0.00452 0.01048 0.01300 0.01420 0.01528 0.01601 0.01666 0.01716 0.01821 0.01849 0.01914 0.01983 0.02111 0.02254 0.02323 0.02357 0.02378 0.02449 0.02562 0.02633 0.02734 0.02800 0.02888 0.02980 0.03016 0.03086 0.03237 0.03495 0.03784 0.04019 0.04034 0.04245 0.04765 0.09502 0.09733 0.10139 0.10335 0.10962 0.11007 0.11136 0.11238 0.11544 0.11559 0.11898 0.11953 0.12327 0.12384 0.12658 0.12775 0.12884 0.13037 0.13381 0.14795 0.16086 0.16702 0.17819 0.18255 0.18876 0.19272 0.19520 0.19613 0.20254 0.20414 0.20609 0.21086 0.21512 0.21634 0.23011 0.23648 0.26524 0.29217 0.29864 0.32196 0.32516 0.32594 0.32754 0.33363 0.33473 0.33920 0.35600 0.35900 0.36049 0.36133 0.36209 0.36285 0.36420 0.36656 0.37004 0.37096 0.37206 0.37921 0.38784 0.40819 0.41468 0.42424 0.43125 0.45151 0.46727 0.47912 0.48122 0.48366 0.49732 0.50593 0.51676 0.52285 0.52716 0.56038 -1.63668604e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 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 2.59465 2.04838 2.69969 2.68912 3.08887 2.67893 2.57166 2.66076 2.66667 2.04954 2.61186 2.60431 2.05040 2.63203 2.04319 2.04315 2.50123 1.94759 3.10381 3.07567 2.37492 2.07685 2.07413 2.07896 2.07330 2.07912 2.07580 2.61449 1.90287 2.65615 2.64023 2.63964 2.62286 2.05060 2.62424 2.04683 2.62814 2.04904 2.62726 2.04885 2.04769 2.06565 2.16050 2.05664 1.99935 2.18053 2.09999 2.16313 2.05768 2.06233 2.06519 2.05202 2.16584 2.08651 2.08506 2.11154 2.11385 2.07829 2.09105 2.08034 2.11940 2.08340 2.15633 2.08249 2.04434 2.17519 1.96412 2.14288 1.88485 1.95684 1.87566 1.95773 1.89203 1.89403 1.93675 1.93877 1.99443 1.86629 1.85755 1.86322 1.93916 1.95726 1.97667 1.85221 1.86610 1.86524 2.09207 2.10313 2.08655 2.02745 2.22914 2.01810 2.06956 2.13302 2.07984 2.10080 2.08390 2.09845 2.09481 2.09624 2.09211 2.10200 2.08398 2.09709 2.10767 2.07949 2.09593 2.08087 2.10131 2.10101 -3.10951 -0.05539 0.00092 3.05504 -0.03273 -3.11650 3.07785 -0.00592 0.03759 -3.11490 -3.02095 0.10975 -1.66051 0.50502 2.58485 1.38890 -2.72875 -0.64892 -0.04362 3.11528 3.10889 -0.01540 -3.11880 0.06991 0.01255 -3.08194 -3.11870 0.00942 0.00437 3.13249 0.00442 -3.13988 -3.11878 0.02010 0.02641 3.11073 -3.12885 -0.04453 0.01018 -3.14158 -3.12869 0.00274 3.12100 -0.01379 -0.01064 3.13776 0.00232 3.09215 -3.13291 -0.04307 1.11732 -3.09215 -0.98296 -1.04768 1.02604 3.13523 -3.13870 -1.06499 1.04421 3.07474 -1.13876 0.97408 -1.08412 0.98557 3.09841 1.00574 3.07542 -1.09492 2.81539 -0.47308 -0.26856 2.72616 2.65815 -0.52604 -0.62965 2.46934 3.10209 -0.04879 0.00177 3.13408 -3.12214 0.01214 -0.02338 3.11089 0.01860 -3.13962 -3.11362 0.01133 0.02504 -3.13172 -3.10925 0.01717 -0.01713 3.12624 3.14122 0.00141 -0.00469 3.13512 -3.13097 0.00884 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00000 0.00002 0.00000 0.00002 0.00002 0.00002 0.00003 0.00003 0.00004 0.00005 0.00006 0.00006 0.00007 0.00003 0.00004 0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00006 0.00041 -0.00007 0.00039 -0.00028 -0.00029 0.00018 0.00017 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 2.59466 2.04837 2.69968 2.68912 3.08888 2.67893 2.57166 2.66075 2.66668 2.04954 2.61187 2.60431 2.05040 2.63203 2.04319 2.04315 2.50122 1.94761 3.10379 3.07569 2.37493 2.07685 2.07413 2.07896 2.07330 2.07912 2.07580 2.61448 1.90287 2.65614 2.64022 2.63964 2.62286 2.05060 2.62424 2.04683 2.62814 2.04904 2.62727 2.04885 2.04769 2.06565 2.16050 2.05664 1.99935 2.18049 2.10003 2.16313 2.05768 2.06233 2.06519 2.05201 2.16584 2.08651 2.08506 2.11153 2.11385 2.07828 2.09105 2.08034 2.11940 2.08340 2.15633 2.08249 2.04435 2.17519 1.96409 2.14290 1.88481 1.95684 1.87571 1.95775 1.89204 1.89400 1.93674 1.93879 1.99441 1.86629 1.85757 1.86322 1.93916 1.95728 1.97666 1.85221 1.86610 1.86523 2.09206 2.10316 2.08653 2.02745 2.22919 2.01811 2.06956 2.13301 2.07984 2.10080 2.08390 2.09845 2.09481 2.09624 2.09211 2.10200 2.08398 2.09709 2.10766 2.07949 2.09593 2.08087 2.10131 2.10101 -3.10947 -0.05540 0.00094 3.05501 -0.03271 -3.11649 3.07785 -0.00593 0.03753 -3.11497 -3.02094 0.10974 -1.65997 0.50556 2.58538 1.38938 -2.72828 -0.64845 -0.04358 3.11529 3.10895 -0.01536 -3.11880 0.06987 0.01252 -3.08199 -3.11872 0.00943 0.00438 3.13252 0.00440 -3.13989 -3.11882 0.02007 0.02637 3.11071 -3.12886 -0.04453 0.01017 -3.14158 -3.12870 0.00274 3.12102 -0.01377 -0.01063 3.13777 0.00231 3.09218 -3.13291 -0.04304 1.11733 -3.09213 -0.98293 -1.04765 1.02607 3.13528 -3.13865 -1.06493 1.04428 3.07477 -1.13871 0.97412 -1.08413 0.98557 3.09841 1.00572 3.07543 -1.09492 2.81533 -0.47267 -0.26863 2.72655 2.65786 -0.52633 -0.62948 2.46951 3.10209 -0.04879 0.00178 3.13408 -3.12214 0.01214 -0.02339 3.11089 0.01860 -3.13964 -3.11362 0.01133 0.02504 -3.13172 -3.10925 0.01717 -0.01714 3.12623 3.14123 0.00141 -0.00468 3.13513 -3.13096 0.00885 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.002525 0.000530 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.580669e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 3 3 4 4 5 5 7 7 9 9 10 10 14 15 15 15 16 16 16 20 20 20 24 25 25 27 27 28 28 29 29 30 30 32 32 34 2 6 24 3 15 4 14 5 7 8 24 9 11 10 12 13 14 38 16 20 39 17 18 19 21 22 23 25 26 27 28 29 30 31 32 33 34 35 34 36 37 1.373 1.084 1.4286 1.423 1.6346 1.4176 1.3609 1.408 1.4111 1.0846 1.3821 1.3781 1.085 1.3928 1.0812 1.0812 1.3236 1.0306 1.6425 1.6276 1.2568 1.099 1.0976 1.1001 1.0971 1.1002 1.0985 1.3835 1.007 1.4056 1.3971 1.3968 1.388 1.0851 1.3887 1.0831 1.3908 1.0843 1.3903 1.0842 1.0836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 8 4 4 9 7 7 10 9 9 13 3 3 10 2 2 2 16 16 20 15 15 15 17 17 18 15 15 15 21 21 22 1 1 5 24 24 26 25 25 28 27 27 30 27 27 32 28 28 34 29 29 34 30 30 32 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 10 10 10 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 25 25 25 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 34 34 34 6 24 24 3 15 15 4 14 14 5 7 7 8 24 24 9 11 11 10 12 12 13 14 14 10 38 38 16 20 39 20 39 39 17 18 19 18 19 19 21 22 23 22 23 23 5 25 25 26 27 27 28 29 29 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37 118.353 123.7873 117.8367 114.5544 124.9354 120.3208 123.9381 117.8964 118.1626 118.3265 117.5719 124.0935 119.5482 119.4651 120.982 121.1145 119.077 119.8084 119.1948 121.4328 119.3698 123.5487 119.3179 117.1323 124.6292 112.5356 122.7777 107.9941 112.1187 107.4673 112.1698 108.4053 108.52 110.9678 111.0833 114.2725 106.9308 106.4299 106.7544 111.1059 112.1428 113.2547 106.1236 106.9197 106.8703 119.8666 120.5006 119.5505 116.1641 127.7205 115.6286 118.5769 122.213 119.1659 120.3669 119.3984 120.2326 120.0239 120.1058 119.8689 120.4356 119.4033 120.1542 120.7603 119.1459 120.088 119.225 120.396 120.379 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 24 24 2 2 6 6 1 1 15 15 1 1 1 3 3 3 2 2 14 14 2 2 4 4 3 3 7 7 3 3 5 5 4 4 8 8 4 4 11 11 7 7 12 12 9 9 13 13 2 2 2 20 20 20 39 39 39 2 2 2 16 16 16 39 39 39 1 1 5 5 24 24 26 26 25 25 29 29 25 25 28 28 27 27 31 31 27 27 33 33 28 28 35 35 29 29 36 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 24 24 24 24 25 25 25 25 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 2 2 2 2 24 24 24 24 3 3 3 3 15 15 15 15 15 15 4 4 4 4 14 14 14 14 5 5 5 5 7 7 7 7 24 24 24 24 9 9 9 9 10 10 10 10 14 14 14 14 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 34 34 34 3 15 3 15 5 25 5 25 4 14 4 14 16 20 39 16 20 39 5 7 5 7 10 38 10 38 8 24 8 24 9 11 9 11 1 25 1 25 10 12 10 12 13 14 13 14 3 38 3 38 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 23 26 27 26 27 28 29 28 29 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30 -178.1619 -3.1734 0.0526 175.0411 -1.8754 -178.5623 176.3476 -0.3392 2.1536 -178.4705 -173.0875 6.2884 -95.1405 28.9355 148.1012 79.5782 -156.3459 -37.1802 -2.4992 178.4921 178.1265 -0.8822 -178.6938 4.0053 0.7188 -176.582 -178.6885 0.5395 0.2504 179.4784 0.2532 -179.9021 -178.693 1.1516 1.5133 178.2318 -179.27 -2.5515 0.583 -179.9995 -179.2605 0.157 178.8203 -0.7898 -0.6094 179.7805 0.1326 177.1673 -179.5023 -2.4676 64.0175 -177.1673 -56.3193 -60.0276 58.7876 179.6356 -179.8344 -61.0192 59.8288 176.1696 -65.2461 55.8108 -62.1154 56.4689 177.5258 57.6244 176.2088 -62.7343 161.31 -27.1054 -15.3873 156.1973 152.3006 -30.14 -36.0765 141.483 177.7368 -2.7953 0.1015 179.5694 -178.8854 0.6955 -1.3398 178.241 1.0659 -179.8872 -178.3975 0.6494 1.4348 -179.4344 -178.1471 0.9837 -0.9817 179.1205 179.9786 0.0808 -0.2685 179.6293 -179.3912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 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 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 7 No pseudopotential on this center. 15 5 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 7 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 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 6 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 6 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. 39 39 39 1.00e+00 60 F 0.000000 1.373302 0.000000 2.353021 1.423011 0.000000 2.786843 2.507422 1.417772 0.000000 2.432704 2.880758 2.425804 1.407514 0.000000 1.083897 2.115099 3.346815 3.869368 3.395808 0.000000 4.194669 3.757836 2.419401 1.411245 2.490062 5.277618 0.000000 3.425887 3.965394 3.411617 2.159017 1.084637 4.299905 2.742299 0.000000 4.990058 4.200238 2.780678 2.429235 3.739455 6.048588 1.378114 4.112004 0.000000 4.728711 3.637095 2.377088 2.786762 4.192641 5.695403 2.389839 4.849568 1.392854 0.000000 4.862676 4.653734 3.405418 2.158587 2.737364 5.927701 1.085024 2.542133 2.135552 3.375644 0.000000 6.056000 5.279862 3.861497 3.416659 4.633992 7.120256 2.149386 4.833839 1.081224 2.142263 2.479593 0.000000 5.637552 4.437300 3.322673 3.865804 5.270029 6.543660 3.393724 5.926155 2.185215 1.081241 4.303219 2.522630 0.000000 3.596072 2.385314 1.360753 2.383757 3.658678 4.488492 2.713441 4.537118 2.344512 1.323399 3.798431 3.317792 2.055235 0.000000 2.668406 1.634707 2.655668 3.989581 4.510725 2.847915 5.062008 5.594890 5.156484 4.204058 6.055891 6.184251 4.682147 2.898722 0.000000 3.529679 2.648850 3.395835 4.618326 5.173693 3.647452 5.563580 6.205724 5.566194 4.607265 6.534343 6.524678 4.977642 3.467604 1.642120 0.000000 3.390309 2.922361 3.831327 4.858272 5.144983 3.311153 5.918395 6.126282 6.129995 5.348596 6.793579 7.109963 5.841181 4.207108 2.279789 1.099097 0.000000 4.516668 3.618843 4.360526 5.644777 6.251259 4.506562 6.523642 7.291707 6.382068 5.291373 7.525178 7.289007 5.473837 4.219997 2.280195 1.097570 1.765597 0.000000 3.893286 2.897337 3.176995 4.297070 5.039404 4.257115 5.026423 6.008854 4.896859 3.965892 5.988751 5.779687 4.291100 3.028049 2.319960 1.100088 1.761979 1.764143 0.000000 3.133599 2.707305 3.992572 5.192900 5.401923 2.760946 6.396066 6.458069 6.620134 5.712608 7.327516 7.663324 6.177739 4.404221 1.627847 2.715116 2.964772 2.964982 3.692858 0.000000 4.207626 3.660030 4.846065 6.131700 6.445114 3.810433 7.258856 7.512309 7.334300 6.291453 8.235852 8.340470 6.599357 5.028315 2.265714 2.973790 3.321559 2.804078 3.992950 1.097221 0.000000 3.005098 3.011123 4.415886 5.459486 5.422173 2.305038 6.763328 6.430851 7.156549 6.375922 7.617569 8.224965 6.939720 5.052764 2.283589 2.964462 2.792084 3.290144 3.990549 1.100061 1.756610 0.000000 3.249242 2.968807 4.170309 5.269635 5.406001 2.900178 6.467675 6.419070 6.742065 5.903041 7.357491 7.774891 6.395815 4.637194 2.295086 3.687182 3.976663 3.988348 4.570001 1.098393 1.763842 1.766163 0.000000 1.428511 2.471251 2.761165 2.410040 1.382416 2.159554 3.730518 2.152135 4.837378 4.982394 4.108019 5.819720 6.011992 4.121520 3.999790 4.736653 4.532281 5.786072 4.882459 4.546478 5.628646 4.369977 4.543826 0.000000 2.443762 3.719027 4.144005 3.672628 2.387217 2.651865 4.876283 2.633812 6.088436 6.340552 5.037784 7.015722 7.381706 5.504543 5.108306 5.779264 5.379170 6.795677 6.018977 5.352312 6.430832 4.945518 5.287678 1.383195 0.000000 3.309790 4.487094 4.677930 3.929941 2.537137 3.618647 4.939252 2.362448 6.246262 6.698116 4.887496 7.081675 7.767947 6.016649 5.954450 6.522653 6.101127 7.571073 6.641381 6.315952 7.393738 5.914382 6.271352 2.037261 1.006939 0.000000 3.025391 4.390044 5.129714 4.898202 3.704215 2.717770 6.168348 3.991126 7.321196 7.433148 6.385014 8.284809 8.432944 6.466739 5.510204 6.259268 5.768945 7.169361 6.711009 5.330850 6.357464 4.751808 5.163177 2.507379 1.404885 2.051496 0.000000 4.245077 5.616675 6.364527 6.059715 4.790122 3.821811 7.277779 4.899638 8.482956 8.657560 7.391189 9.417327 9.669937 7.710016 6.658360 7.211599 6.562309 8.089723 7.666435 6.401291 7.365792 5.665528 6.316445 3.687997 2.407862 2.601778 1.397178 0.000000 3.117697 4.342931 5.258701 5.289164 4.308128 2.605121 6.603138 4.768713 7.624851 7.559494 6.953868 8.623909 8.487102 6.501034 5.225090 6.233131 5.871923 7.032072 6.843267 4.720317 5.695917 4.213098 4.325812 3.067407 2.454210 3.259030 1.396884 2.409355 0.000000 5.227793 6.575394 7.469766 7.291696 6.066218 4.599326 8.550075 6.218781 9.719985 9.807611 8.702304 10.678576 10.789923 8.787553 7.421855 8.019717 7.340429 8.794834 8.605373 6.879189 7.749262 6.061812 6.718550 4.888420 3.685300 3.953950 2.416876 1.387804 2.780342 0.000000 4.664970 6.004224 6.608273 6.151766 4.837474 4.386271 7.272428 4.789719 8.524865 8.815051 7.278928 9.406584 9.849884 7.956478 7.132826 7.510473 6.802085 8.431633 7.844477 7.063780 8.036858 6.323933 7.087742 3.920838 2.616362 2.447176 2.149001 1.085260 3.391601 2.149121 0.000000 4.355207 5.520855 6.550315 6.665054 5.693835 3.639767 7.985371 6.119002 8.981941 8.852440 8.337372 9.987915 9.742806 7.745819 6.158948 7.138443 6.713124 7.817774 7.867902 5.339305 6.171615 4.716995 4.887749 4.436360 3.713340 4.413647 2.412255 2.771799 1.388748 2.398820 3.856949 0.000000 2.677688 3.703165 4.585616 4.738681 3.963784 2.346656 6.033167 4.555918 6.950494 6.804760 6.476924 7.952779 7.689979 5.746061 4.570053 5.781704 5.605711 6.566597 6.382734 4.112082 5.109814 3.839156 3.569473 2.833529 2.703235 3.588978 2.154818 3.394417 1.083106 3.863166 4.290553 2.144917 0.000000 5.279242 6.540214 7.556828 7.560262 6.454944 4.529273 8.869927 6.748553 9.950512 9.901697 9.130467 10.944028 10.829597 8.809865 7.205758 7.988424 7.409031 8.671168 8.698423 6.410624 7.207925 5.640371 6.095270 5.199228 4.202970 4.700569 2.799089 2.411214 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6D+2 6D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 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 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 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 15 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 16 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 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 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 21 H 1S 2S 3S 4S 5PX 5PY 5PZ 22 H 1S 2S 3S 4S 5PX 5PY 5PZ 23 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 27 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 28 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 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 33 H 1S 2S 3S 4S 5PX 5PY 5PZ 34 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 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 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 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|15 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|16 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|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 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|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|28 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 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|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 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|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 1.10440 0.88463 0.24161 0.22533 0.17211 0.75413 0.53188 0.51907 0.43550 0.47029 0.24207 0.22335 0.38302 -0.20647 0.02072 0.16261 -0.05795 0.00390 0.00793 0.00455 0.01406 0.02603 1.10463 0.88453 0.24031 0.23643 0.14327 0.76968 0.53942 0.54843 0.37475 0.46775 0.21169 0.19144 0.31474 -0.13687 -0.13082 0.06705 -0.07503 0.00365 0.01113 0.00805 0.02030 0.01687 1.10445 0.88470 0.20657 0.25000 0.17618 0.76487 0.48125 0.56168 0.45511 0.39357 0.05879 0.13895 0.33689 0.17905 0.27490 0.29383 0.13860 0.00603 0.01499 0.01143 0.03568 0.02590 1.10438 0.88478 0.23901 0.23140 0.16885 0.75924 0.54150 0.53046 0.44391 0.38913 0.25550 0.15864 0.35249 -0.37848 -0.01086 0.18305 -0.12965 0.00447 0.01667 0.00732 0.02119 0.02568 1.10425 0.88478 0.22678 0.22901 0.19446 0.74168 0.51552 0.51240 0.48412 0.43630 0.21059 0.21396 0.41064 0.08131 0.13851 0.06094 0.06556 0.00415 0.00756 0.00596 0.01622 0.01890 0.27279 0.46797 0.05080 -0.01691 0.00646 0.01346 0.00552 1.10450 0.88460 0.24222 0.23449 0.15454 0.76603 0.53920 0.53301 0.40040 0.45356 0.15226 0.20848 0.32922 -0.91482 -0.03885 0.02541 0.04265 0.00376 0.01083 0.00545 0.01771 0.02203 0.27063 0.49299 0.04896 -0.04123 0.00732 0.01148 0.00708 1.10434 0.88470 0.23842 0.23190 0.17494 0.74926 0.53207 0.52412 0.44928 0.48344 0.18128 0.25574 0.37218 0.46297 0.08209 0.10587 -0.00576 0.00397 0.00831 0.00533 0.01564 0.02201 1.10446 0.88462 0.23870 0.22828 0.16766 0.76290 0.53283 0.50852 0.42904 0.45001 0.19071 0.08301 0.31236 -0.22997 0.09094 -0.00501 0.02260 0.00551 0.00585 0.01815 0.02727 0.02345 0.27064 0.49025 0.01169 -0.06165 0.00688 0.01255 0.00495 0.27032 0.48615 -0.00035 -0.04944 0.00692 0.01227 0.00586 0.27006 0.48447 -0.00630 -0.05939 0.01564 0.00323 0.00532 1.09529 0.89581 0.26677 0.27256 0.26389 0.85866 0.60749 0.61785 0.60659 0.65458 0.31297 0.30906 0.51611 -0.23808 -0.06079 -0.16978 -0.05926 0.00238 0.00681 0.00392 0.01077 0.01075 1.13188 0.85523 0.15769 0.16385 0.16812 0.58206 0.36117 0.37487 0.38845 0.21614 0.16544 0.12989 0.13712 0.16309 0.00526 0.03474 0.02574 0.02645 0.02321 0.01870 0.01736 0.02829 1.10435 0.88490 0.20782 0.20567 0.22417 0.73195 0.48959 0.48433 0.52814 0.50245 0.35215 0.34392 0.38433 0.12395 0.02200 0.02293 -0.03751 0.00466 0.00997 0.00636 0.00301 0.01086 0.27026 0.48760 0.08726 -0.01501 0.00969 0.00535 0.00829 0.27048 0.48705 0.09091 0.01263 0.00772 0.00946 0.00631 0.27129 0.49430 0.11287 -0.00437 0.00663 0.00918 0.00790 1.10432 0.88493 0.20978 0.22076 0.20924 0.72947 0.49570 0.52023 0.49396 0.51725 0.36216 0.38845 0.34256 0.07005 0.01341 -0.00521 -0.01898 0.00961 0.00779 0.00283 0.00458 0.00972 0.27047 0.48813 0.08631 -0.01499 0.00815 0.01015 0.00532 0.27020 0.49282 0.09451 -0.00553 0.00974 0.00664 0.00730 0.27085 0.48870 0.09614 0.00661 0.00610 0.00625 0.01107 1.10455 0.88473 0.20948 0.24858 0.16504 0.76453 0.49381 0.55588 0.42734 0.35774 0.04325 0.12567 0.34092 0.32790 -0.01455 0.11731 0.01697 0.00573 0.02294 0.01292 0.03223 0.02754 1.09515 0.89604 0.24173 0.26086 0.31185 0.82659 0.56632 0.59916 0.68870 0.67320 0.30117 0.40896 0.58911 -0.23607 -0.07966 -0.07642 -0.04400 0.00260 0.00558 0.00285 0.00785 0.00901 0.27106 0.39713 -0.02114 -0.00441 0.00967 0.01712 0.01525 1.10448 0.88479 0.21860 0.19354 0.21521 0.75679 0.50908 0.47362 0.50425 0.37712 0.17692 0.19944 0.18389 0.33090 -0.27741 0.10264 0.02691 0.02101 0.02239 0.01737 0.01642 0.02059 1.10435 0.88472 0.22583 0.20658 0.21059 0.75067 0.51381 0.48797 0.49268 0.46544 0.20110 0.31281 0.29162 0.14338 -0.02704 -0.01114 0.13783 0.00917 0.01176 0.01032 0.01308 0.01095 1.10435 0.88469 0.22332 0.21115 0.20905 0.74989 0.51067 0.49544 0.48835 0.46324 0.30222 0.26972 0.25014 -0.50016 0.10877 -0.12886 0.00583 0.01189 0.01185 0.01083 0.01205 0.00912 1.10442 0.88470 0.22021 0.20413 0.21305 0.75637 0.50627 0.48325 0.49622 0.44873 0.27329 0.25489 0.24673 0.13604 0.06850 -0.03089 0.00282 0.01193 0.01398 0.01040 0.01372 0.00953 0.27164 0.49165 0.03890 -0.03880 0.00520 0.00784 0.01184 1.10442 0.88470 0.22481 0.20253 0.20988 0.75622 0.51283 0.48038 0.49116 0.45331 0.20149 0.27695 0.29875 -0.07692 -0.05039 0.01858 0.06706 0.00992 0.01282 0.00976 0.01411 0.01300 0.27210 0.47811 0.02333 -0.04315 0.01293 0.00539 0.00674 1.10438 0.88474 0.22274 0.20385 0.21414 0.75186 0.50998 0.48386 0.49920 0.45338 0.22963 0.30430 0.24202 0.21648 0.00633 0.05018 -0.01051 0.01230 0.01386 0.00929 0.00923 0.01322 0.27242 0.49366 0.02476 -0.04178 0.01244 0.00522 0.00682 0.27232 0.49306 0.02378 -0.05071 0.00522 0.00774 0.01149 0.27231 0.49363 0.02896 -0.02949 0.00837 0.01013 0.00617 0.25016 0.38257 0.02853 -0.01762 0.00892 0.02832 0.00946 0.25903 0.56842 0.34270 -0.05467 0.00482 0.00224 0.00396 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 C C C C C H C H C C H H H N B C H H H C H H H C N H C C C C H C H C H H H H H -0.162773 0.188601 -0.793412 0.201329 -0.563591 0.199914 0.823328 0.202759 -0.882102 0.148101 0.264687 0.268281 0.286952 0.215653 -0.174746 -0.610001 0.146555 0.115429 0.102205 -0.572641 0.146461 0.124320 0.114286 -0.270499 -0.050563 0.315324 -0.078567 -0.446492 0.296456 -0.328304 0.211728 -0.115375 0.244534 -0.424459 0.226443 0.237097 0.209914 0.309667 -0.126501 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 66 67 68 69 70 71 72 73 74 75 O O O O O V V V V V -0.341391 -0.337924 -0.324909 -0.305200 -0.277166 -0.033029 0.018882 0.031998 0.040040 0.045962 1.325126 1.127702 1.046833 1.195116 1.464486 1.465398 1.328466 0.144823 0.186507 0.279932 7.900422160194D+02 -0.2412 10.3120 0.1764 10.3163 -94.2747 -105.5989 -126.4883 -14.5800 -4.8804 4.8202 14.5126 3.1884 -17.7010 -14.5800 -4.8804 4.8202 1221.7339 26.5408 73.5597 452.4831 6.6080 76.8302 495.2526 -40.4550 32.9110 -34.0752 -15814.0457 -2509.0362 -687.8671 -262.3543 -1243.7479 -603.2843 -134.1785 -727.8904 -144.7015 -3182.2612 -3149.1408 -616.9169 208.9017 -234.5694 -55.8916 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 0 243.0062999999999 AuxInfo=1/0/N:16,20,34,30,32,9,7,28,29,10,5,1,4,27,24,2,3,15,14,25/E:(1,2)(4,5)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.4/rA:39nC3C3C3C3C3HC3HC3C3HHHNB4CHHHCHHHC3NHC3C3C3C3HC3HC3HHHHH/rB:s1;s2;s3;s4;s1;s4;s5;s7;s9;s7;s9;s10;s3s10;s2;s15;s16;s16;s16;s15;s20;s20;s20;s1s5;s24;s25;s25;s27;s27;s28;s28;s29;s29;s30s32;s30;s32;s34;s14;s15;/rC:-4.02,-.0422,-.0816;-2.6474,-.0333,-.1168;-2.0625,1.262,-.0465;-2.8069,2.4599,.0963;-4.2121,2.3745,.1201;-4.5292,-.9989,-.1008;-2.0864,3.6701,.1845;-4.8017,3.2806,.207;-.7095,3.6849,.1283;-.0231,2.4834,-.0304;-2.6317,4.6015,.2959;-.1524,4.609,.1954;1.0536,2.4153,-.1017;-.706,1.3522,-.1081;-1.7023,-1.3669,-.1121;-1.2552,-1.6665,1.4397;-2.1289,-1.9083,2.061;-.5753,-2.5264,1.4957;-.7451,-.8262,1.9336;-2.4427,-2.6451,-.7956;-1.7707,-3.511,-.8449;-3.321,-2.9724,-.2195;-2.788,-2.4496,-1.8199;-4.8199,1.1375,.016;-6.1992,1.0477,.0761;-6.6818,1.8573,.4303;-7.0183,.0313,-.4451;-8.2472,-.2183,.1708;-6.6663,-.6986,-1.5829;-9.1059,-1.1812,-.3412;-8.5214,.3415,1.059;-7.521,-1.6776,-2.0723;-5.73,-.4978,-2.0891;-8.7444,-1.9244,-1.4598;-10.0567,-1.3608,.1482;-7.2294,-2.2419,-2.951;-9.4092,-2.6857,-1.8504;-.2562,.4388,-.268;-.6704,-1.1003,-.778; Quinoline_Me_6NHPh-H2 p Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 3 3 4 4 5 5 7 7 9 9 10 10 14 15 15 15 16 16 16 20 20 20 24 25 25 27 27 28 28 29 29 30 30 32 32 34 2 6 24 3 15 4 14 5 7 8 24 9 11 10 12 13 14 38 16 20 39 17 18 19 21 22 23 25 26 27 28 29 30 31 32 33 34 35 34 36 37 1.373 1.084 1.4286 1.423 1.6346 1.4176 1.3609 1.408 1.4111 1.0846 1.3821 1.3781 1.085 1.3928 1.0812 1.0812 1.3236 1.0306 1.6425 1.6276 1.2568 1.099 1.0976 1.1001 1.0971 1.1002 1.0985 1.3835 1.007 1.4056 1.3971 1.3968 1.388 1.0851 1.3887 1.0831 1.3908 1.0843 1.3903 1.0842 1.0836 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 8 4 4 9 7 7 10 9 9 13 3 3 10 2 2 2 16 16 20 15 15 15 17 17 18 15 15 15 21 21 22 1 1 5 24 24 26 25 25 28 27 27 30 27 27 32 28 28 34 29 29 34 30 30 32 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 10 10 10 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 25 25 25 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 34 34 34 6 24 24 3 15 15 4 14 14 5 7 7 8 24 24 9 11 11 10 12 12 13 14 14 10 38 38 16 20 39 20 39 39 17 18 19 18 19 19 21 22 23 22 23 23 5 25 25 26 27 27 28 29 29 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37 118.353 123.7873 117.8367 114.5544 124.9354 120.3208 123.9381 117.8964 118.1626 118.3265 117.5719 124.0935 119.5482 119.4651 120.982 121.1145 119.077 119.8084 119.1948 121.4328 119.3698 123.5487 119.3179 117.1323 124.6292 112.5356 122.7777 107.9941 112.1187 107.4673 112.1698 108.4053 108.52 110.9678 111.0833 114.2725 106.9308 106.4299 106.7544 111.1059 112.1428 113.2547 106.1236 106.9197 106.8703 119.8666 120.5006 119.5505 116.1641 127.7205 115.6286 118.5769 122.213 119.1659 120.3669 119.3984 120.2326 120.0239 120.1058 119.8689 120.4356 119.4033 120.1542 120.7603 119.1459 120.088 119.225 120.396 120.379 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 24 24 2 2 6 6 1 1 15 15 1 1 1 3 3 3 2 2 14 14 2 2 4 4 3 3 7 7 3 3 5 5 4 4 8 8 4 4 11 11 7 7 12 12 9 9 13 13 2 2 2 20 20 20 39 39 39 2 2 2 16 16 16 39 39 39 1 1 5 5 24 24 26 26 25 25 29 29 25 25 28 28 27 27 31 31 27 27 33 33 28 28 35 35 29 29 36 36 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 24 24 24 24 25 25 25 25 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 2 2 2 2 24 24 24 24 3 3 3 3 15 15 15 15 15 15 4 4 4 4 14 14 14 14 5 5 5 5 7 7 7 7 24 24 24 24 9 9 9 9 10 10 10 10 14 14 14 14 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 34 34 34 34 3 15 3 15 5 25 5 25 4 14 4 14 16 20 39 16 20 39 5 7 5 7 10 38 10 38 8 24 8 24 9 11 9 11 1 25 1 25 10 12 10 12 13 14 13 14 3 38 3 38 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 23 26 27 26 27 28 29 28 29 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30 37 -178.1619 -3.1734 0.0526 175.0411 -1.8754 -178.5623 176.3476 -0.3392 2.1536 -178.4705 -173.0875 6.2884 -95.1405 28.9355 148.1012 79.5782 -156.3459 -37.1802 -2.4992 178.4921 178.1265 -0.8822 -178.6938 4.0053 0.7188 -176.582 -178.6885 0.5395 0.2504 179.4784 0.2532 -179.9021 -178.693 1.1516 1.5133 178.2318 -179.27 -2.5515 0.583 -179.9995 -179.2605 0.157 178.8203 -0.7898 -0.6094 179.7805 0.1326 177.1673 -179.5023 -2.4676 64.0175 -177.1673 -56.3193 -60.0276 58.7876 179.6356 -179.8344 -61.0192 59.8288 176.1696 -65.2461 55.8108 -62.1154 56.4689 177.5258 57.6244 176.2088 -62.7343 161.31 -27.1054 -15.3873 156.1973 152.3006 -30.14 -36.0765 141.483 177.7368 -2.7953 0.1015 179.5694 -178.8854 0.6955 -1.3398 178.241 1.0659 -179.8872 -178.3975 0.6494 1.4348 -179.4344 -178.1471 0.9837 -0.9817 179.1205 179.9786 0.0808 -0.2685 179.6293 -179.3912 0.5067 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00157 0.00195 0.00259 0.00286 0.00480 0.01112 0.01351 0.01431 0.01526 0.01626 0.01687 0.01751 0.01815 0.01900 0.01917 0.01993 0.02102 0.02276 0.02332 0.02354 0.02388 0.02498 0.02569 0.02637 0.02697 0.02784 0.02889 0.02968 0.03042 0.03112 0.03263 0.03478 0.03844 0.03989 0.04039 0.04167 0.04739 0.09839 0.09897 0.10184 0.10322 0.10958 0.11069 0.11136 0.11469 0.11515 0.11663 0.11820 0.12069 0.12267 0.12326 0.12443 0.12675 0.12995 0.13028 0.13511 0.14779 0.15979 0.16699 0.17772 0.18365 0.18859 0.19236 0.19430 0.19698 0.20363 0.20449 0.20680 0.21163 0.21579 0.21653 0.23022 0.23871 0.26328 0.29235 0.29823 0.32157 0.32309 0.32602 0.32714 0.33326 0.33384 0.33439 0.35598 0.35915 0.35993 0.36061 0.36123 0.36256 0.36372 0.36733 0.36890 0.37030 0.37176 0.38311 0.38858 0.40798 0.41588 0.42215 0.43070 0.45283 0.46798 0.47936 0.48097 0.48445 0.49798 0.50659 0.51766 0.52388 0.52976 0.56063 Angle between quadratic step and forces= 52.79 degrees. 1 2 0.00051509 0.00000014 0.00000008 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 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 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 2.59465 2.04838 2.69969 2.68912 3.08887 2.67893 2.57166 2.66076 2.66667 2.04954 2.61186 2.60431 2.05040 2.63203 2.04319 2.04315 2.50123 1.94759 3.10381 3.07567 2.37492 2.07685 2.07413 2.07896 2.07330 2.07912 2.07580 2.61449 1.90287 2.65615 2.64023 2.63964 2.62286 2.05060 2.62424 2.04683 2.62814 2.04904 2.62726 2.04885 2.04769 2.06565 2.16050 2.05664 1.99935 2.18053 2.09999 2.16313 2.05768 2.06233 2.06519 2.05202 2.16584 2.08651 2.08506 2.11154 2.11385 2.07829 2.09105 2.08034 2.11940 2.08340 2.15633 2.08249 2.04434 2.17519 1.96412 2.14288 1.88485 1.95684 1.87566 1.95773 1.89203 1.89403 1.93675 1.93877 1.99443 1.86629 1.85755 1.86322 1.93916 1.95726 1.97667 1.85221 1.86610 1.86524 2.09207 2.10313 2.08655 2.02745 2.22914 2.01810 2.06956 2.13302 2.07984 2.10080 2.08390 2.09845 2.09481 2.09624 2.09211 2.10200 2.08398 2.09709 2.10767 2.07949 2.09593 2.08087 2.10131 2.10101 -3.10951 -0.05539 0.00092 3.05504 -0.03273 -3.11650 3.07785 -0.00592 0.03759 -3.11490 -3.02095 0.10975 -1.66051 0.50502 2.58485 1.38890 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0.00002 0.00001 0.00000 -0.00001 -0.00005 -0.00007 0.00001 -0.00001 0.00050 0.00050 0.00049 0.00044 0.00044 0.00043 0.00004 0.00001 0.00005 0.00003 -0.00001 -0.00003 -0.00002 -0.00005 -0.00002 0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00004 -0.00003 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 0.00002 0.00002 0.00003 0.00003 0.00004 0.00004 0.00005 0.00006 0.00006 0.00003 0.00005 0.00005 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00006 0.00043 -0.00007 0.00042 -0.00028 -0.00029 0.00021 0.00020 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00004 0.00000 0.00004 0.00002 0.00001 -0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00002 0.00000 0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00002 0.00002 -0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00005 -0.00007 0.00001 -0.00001 0.00050 0.00050 0.00049 0.00044 0.00044 0.00043 0.00004 0.00001 0.00005 0.00003 -0.00001 -0.00003 -0.00002 -0.00005 -0.00002 0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00004 -0.00003 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 0.00002 0.00002 0.00003 0.00003 0.00004 0.00004 0.00005 0.00006 0.00006 0.00003 0.00005 0.00005 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00006 0.00043 -0.00007 0.00042 -0.00028 -0.00029 0.00021 0.00020 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 2.59466 2.04837 2.69968 2.68912 3.08888 2.67893 2.57166 2.66075 2.66668 2.04954 2.61187 2.60431 2.05040 2.63203 2.04319 2.04315 2.50122 1.94761 3.10379 3.07569 2.37492 2.07685 2.07413 2.07896 2.07330 2.07912 2.07580 2.61448 1.90287 2.65614 2.64023 2.63964 2.62286 2.05060 2.62424 2.04683 2.62814 2.04904 2.62726 2.04885 2.04769 2.06565 2.16050 2.05664 1.99935 2.18050 2.10003 2.16313 2.05768 2.06233 2.06519 2.05201 2.16584 2.08651 2.08506 2.11153 2.11385 2.07828 2.09105 2.08034 2.11940 2.08340 2.15633 2.08249 2.04435 2.17519 1.96409 2.14290 1.88481 1.95684 1.87570 1.95775 1.89204 1.89400 1.93674 1.93879 1.99441 1.86629 1.85757 1.86322 1.93916 1.95728 1.97666 1.85221 1.86610 1.86523 2.09206 2.10316 2.08653 2.02744 2.22919 2.01811 2.06956 2.13302 2.07984 2.10080 2.08390 2.09845 2.09481 2.09624 2.09211 2.10200 2.08398 2.09709 2.10767 2.07949 2.09593 2.08087 2.10131 2.10101 -3.10947 -0.05540 0.00094 3.05501 -0.03271 -3.11649 3.07785 -0.00593 0.03754 -3.11496 -3.02094 0.10974 -1.66001 0.50551 2.58534 1.38934 -2.72831 -0.64849 -0.04358 3.11529 3.10895 -0.01537 -3.11880 0.06987 0.01252 -3.08198 -3.11872 0.00943 0.00438 3.13252 0.00440 -3.13989 -3.11882 0.02007 0.02638 3.11071 -3.12886 -0.04453 0.01017 -3.14158 -3.12870 0.00274 3.12102 -0.01377 -0.01063 3.13777 0.00231 3.09218 -3.13291 -0.04304 1.11733 -3.09213 -0.98293 -1.04765 1.02607 3.13528 -3.13865 -1.06493 1.04427 3.07477 -1.13871 0.97413 -1.08412 0.98558 3.09842 1.00573 3.07544 -1.09491 2.81533 -0.47265 -0.26863 2.72657 2.65787 -0.52633 -0.62944 2.46954 3.10209 -0.04880 0.00178 3.13408 -3.12214 0.01214 -0.02339 3.11089 0.01860 -3.13963 -3.11362 0.01133 0.02504 -3.13172 -3.10925 0.01717 -0.01714 3.12624 3.14122 0.00141 -0.00468 3.13513 -3.13096 0.00885 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.002437 0.000515 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.329256e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 2 2 3 3 4 4 5 5 7 7 9 9 10 10 14 15 15 15 16 16 16 20 20 20 24 25 25 27 27 28 28 29 29 30 30 32 32 34 2 6 24 3 15 4 14 5 7 8 24 9 11 10 12 13 14 38 16 20 39 17 18 19 21 22 23 25 26 27 28 29 30 31 32 33 34 35 34 36 37 1.373 1.084 1.4286 1.423 1.6346 1.4176 1.3609 1.408 1.4111 1.0846 1.3821 1.3781 1.085 1.3928 1.0812 1.0812 1.3236 1.0306 1.6425 1.6276 1.2568 1.099 1.0976 1.1001 1.0971 1.1002 1.0985 1.3835 1.007 1.4056 1.3971 1.3968 1.388 1.0851 1.3887 1.0831 1.3908 1.0843 1.3903 1.0842 1.0836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 8 4 4 9 7 7 10 9 9 13 3 3 10 2 2 2 16 16 20 15 15 15 17 17 18 15 15 15 21 21 22 1 1 5 24 24 26 25 25 28 27 27 30 27 27 32 28 28 34 29 29 34 30 30 32 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 10 10 10 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 25 25 25 27 27 27 28 28 28 29 29 29 30 30 30 32 32 32 34 34 34 6 24 24 3 15 15 4 14 14 5 7 7 8 24 24 9 11 11 10 12 12 13 14 14 10 38 38 16 20 39 20 39 39 17 18 19 18 19 19 21 22 23 22 23 23 5 25 25 26 27 27 28 29 29 30 31 31 32 33 33 34 35 35 34 36 36 32 37 37 118.353 123.7873 117.8367 114.5544 124.9354 120.3208 123.9381 117.8964 118.1626 118.3265 117.5719 124.0935 119.5482 119.4651 120.982 121.1145 119.077 119.8084 119.1948 121.4328 119.3698 123.5487 119.3179 117.1323 124.6292 112.5356 122.7777 107.9941 112.1187 107.4673 112.1698 108.4053 108.52 110.9678 111.0833 114.2725 106.9308 106.4299 106.7544 111.1059 112.1428 113.2547 106.1236 106.9197 106.8703 119.8666 120.5006 119.5505 116.1641 127.7205 115.6286 118.5769 122.213 119.1659 120.3669 119.3984 120.2326 120.0239 120.1058 119.8689 120.4356 119.4033 120.1542 120.7603 119.1459 120.088 119.225 120.396 120.379 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 24 24 2 2 6 6 1 1 15 15 1 1 1 3 3 3 2 2 14 14 2 2 4 4 3 3 7 7 3 3 5 5 4 4 8 8 4 4 11 11 7 7 12 12 9 9 13 13 2 2 2 20 20 20 39 39 39 2 2 2 16 16 16 39 39 39 1 1 5 5 24 24 26 26 25 25 29 29 25 25 28 28 27 27 31 31 27 27 33 33 28 28 35 35 29 29 36 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 24 24 24 24 25 25 25 25 27 27 27 27 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 2 2 2 2 24 24 24 24 3 3 3 3 15 15 15 15 15 15 4 4 4 4 14 14 14 14 5 5 5 5 7 7 7 7 24 24 24 24 9 9 9 9 10 10 10 10 14 14 14 14 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 34 34 34 34 34 34 34 3 15 3 15 5 25 5 25 4 14 4 14 16 20 39 16 20 39 5 7 5 7 10 38 10 38 8 24 8 24 9 11 9 11 1 25 1 25 10 12 10 12 13 14 13 14 3 38 3 38 17 18 19 17 18 19 17 18 19 21 22 23 21 22 23 21 22 23 26 27 26 27 28 29 28 29 30 31 30 31 32 33 32 33 34 35 34 35 34 36 34 36 32 37 32 37 30 37 30 -178.1619 -3.1734 0.0526 175.0411 -1.8754 -178.5623 176.3476 -0.3392 2.1536 -178.4705 -173.0875 6.2884 -95.1405 28.9355 148.1012 79.5782 -156.3459 -37.1802 -2.4992 178.4921 178.1265 -0.8822 -178.6938 4.0053 0.7188 -176.582 -178.6885 0.5395 0.2504 179.4784 0.2532 -179.9021 -178.693 1.1516 1.5133 178.2318 -179.27 -2.5515 0.583 -179.9995 -179.2605 0.157 178.8203 -0.7898 -0.6094 179.7805 0.1326 177.1673 -179.5023 -2.4676 64.0175 -177.1673 -56.3193 -60.0276 58.7876 179.6356 -179.8344 -61.0192 59.8288 176.1696 -65.2461 55.8108 -62.1154 56.4689 177.5258 57.6244 176.2088 -62.7343 161.31 -27.1054 -15.3873 156.1973 152.3006 -30.14 -36.0765 141.483 177.7368 -2.7953 0.1015 179.5694 -178.8854 0.6955 -1.3398 178.241 1.0659 -179.8872 -178.3975 0.6494 1.4348 -179.4344 -178.1471 0.9837 -0.9817 179.1205 179.9786 0.0808 -0.2685 179.6293 -179.3912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0.000000 1.373030 0.000000 2.352460 1.423020 0.000000 2.786373 2.507425 1.417629 0.000000 2.432653 2.881276 2.426189 1.408012 0.000000 1.083955 2.115128 3.346574 3.868942 3.395403 0.000000 4.194101 3.757762 2.419274 1.411143 2.490246 5.277119 0.000000 3.425708 3.965843 3.412123 2.159855 1.084569 4.299197 2.743138 0.000000 4.989416 4.200069 2.780529 2.429096 3.739710 6.048168 1.378143 4.112844 0.000000 4.728236 3.637086 2.377182 2.786774 4.193124 5.695299 2.389931 4.850443 1.392808 0.000000 4.861441 4.653184 3.404942 2.157964 2.736460 5.926392 1.085024 2.541913 2.136165 3.376062 0.000000 6.055515 5.279622 3.861309 3.416883 4.634726 7.119947 2.149981 4.835408 1.081209 2.141511 2.481431 0.000000 5.637417 4.437706 3.323053 3.865808 5.270516 6.544020 3.393551 5.926912 2.184795 1.081189 4.303399 2.520951 0.000000 3.595514 2.385173 1.360865 2.383840 3.659240 4.488327 2.713635 4.537940 2.344607 1.323592 3.798627 3.317450 2.055752 0.000000 2.669721 1.634561 2.654300 3.988552 4.511214 2.850798 5.060363 5.595336 5.154066 4.201380 6.054139 6.181376 4.679767 2.895962 0.000000 3.549195 2.651073 3.381790 4.608690 5.178250 3.679447 5.544880 6.210589 5.536680 4.571761 6.518515 6.492076 4.936304 3.436547 1.642465 0.000000 3.413127 2.920137 3.807458 4.837486 5.142882 3.355946 5.885698 6.124244 6.085521 5.300511 6.763574 7.061368 5.787788 4.166593 2.279786 1.099021 0.000000 4.530403 3.620617 4.352176 5.639264 6.255925 4.529405 6.511417 7.296848 6.361382 5.266084 7.514958 7.265231 5.442845 4.199097 2.280208 1.097580 1.764963 0.000000 3.924362 2.907155 3.164908 4.292468 5.055033 4.299834 5.007486 6.025213 4.859010 3.915602 5.975047 5.737099 4.229005 2.985844 2.322409 1.100140 1.761281 1.763847 0.000000 3.126157 2.706322 3.996404 5.195164 5.400507 2.747096 6.400736 6.456353 6.627692 5.722017 7.330797 7.671409 6.189731 4.412206 1.627573 2.713704 2.966730 2.958213 3.693065 0.000000 4.204103 3.659662 4.848110 6.132846 6.444404 3.804458 7.261384 7.511295 7.338541 6.296867 8.237455 8.344860 6.606803 5.032664 2.266878 2.981175 3.337882 2.806606 3.997552 1.097141 0.000000 3.015603 3.017069 4.420904 5.465782 5.431265 2.317063 6.768360 6.440109 7.159671 6.377951 7.622684 8.227489 6.941072 5.055063 2.282406 2.954005 2.784688 3.268010 3.984705 1.100225 1.756321 0.000000 3.214837 2.959540 4.177021 5.270298 5.391049 2.844609 6.477724 6.403049 6.763707 5.931399 7.363389 7.799542 6.432497 4.660389 2.295074 3.686114 3.973505 3.986816 4.571383 1.098466 1.764038 1.765952 0.000000 1.428612 2.471396 2.760918 2.409837 1.382136 2.159187 3.730159 2.151718 4.837011 4.982206 4.106779 5.819748 6.011963 4.121343 4.000932 4.753513 4.549726 5.799050 4.912913 4.540665 5.625546 4.381011 4.512911 0.000000 2.441609 3.717590 4.144068 3.674548 2.389695 2.647306 4.878865 2.637449 6.090459 6.341625 5.040289 7.018648 7.382683 5.504697 5.107563 5.802492 5.407846 6.812951 6.058757 5.339247 6.421895 4.952992 5.240408 1.383531 0.000000 3.309918 4.488885 4.681913 3.935694 2.542267 3.615729 4.946119 2.368662 6.252961 6.703928 4.894053 7.089504 7.773714 6.021267 5.956959 6.548625 6.129302 7.592156 6.686247 6.304362 7.386738 5.919761 6.226961 2.038805 1.006956 0.000000 3.021123 4.383615 5.121872 4.891526 3.699237 2.715682 6.161189 3.987058 7.312847 7.424075 6.377897 8.276881 8.423523 6.457814 5.506813 6.296659 5.826555 7.198581 6.763599 5.312416 6.343825 4.768916 5.093132 2.503862 1.405575 2.052800 0.000000 4.238444 5.610236 6.363191 6.064320 4.796604 3.808735 7.285298 4.910790 8.488469 8.658877 7.401376 9.425040 9.670326 7.708115 6.650948 7.252318 6.622946 8.120381 7.730425 6.365209 7.336101 5.657272 6.224520 3.689061 2.409643 2.612711 1.397148 0.000000 3.112543 4.329390 5.234511 5.262242 4.285661 2.617991 6.571496 4.744966 7.591212 7.527778 6.920893 8.588658 8.454987 6.473539 5.220268 6.273223 5.943912 7.065321 6.887904 4.716777 5.693953 4.268503 4.261893 3.055690 2.453570 3.253613 1.396837 2.409429 0.000000 5.218355 6.563517 7.460972 7.288790 6.066662 4.586589 8.548917 6.223688 9.715865 9.799118 8.704017 10.676162 10.779917 8.776740 7.409445 8.064786 7.414732 8.829178 8.672027 6.837258 7.712756 6.057064 6.611467 4.886098 3.686598 3.962799 2.416423 1.387958 2.779633 0.000000 4.659494 6.002198 6.617201 6.170081 4.856369 4.367958 7.297451 4.816684 8.548078 8.831499 7.308748 9.433898 9.865480 7.966450 7.126707 7.548178 6.850562 8.459051 7.912000 7.022115 8.002391 6.297658 6.996441 3.927177 2.618679 2.465138 2.148945 1.085131 3.391563 2.149565 0.000000 4.346792 5.502673 6.522340 6.636633 5.672254 3.646642 7.951458 6.097038 8.944002 8.814845 8.303044 9.947931 9.703511 7.712498 6.147825 7.182930 6.797979 7.854504 7.917396 5.324971 6.158998 4.769586 4.802190 4.425164 3.713498 4.411695 2.412631 2.772771 1.388691 2.398993 3.857791 0.000000 2.676192 3.688949 4.551960 4.697756 3.928655 2.376205 5.984684 4.517767 6.900519 6.759778 6.425765 7.899945 7.645458 5.708616 4.570176 5.817446 5.672884 6.598262 6.414038 4.134132 5.128712 3.927165 3.540889 2.816768 2.701233 3.577695 2.154563 3.394327 1.083137 3.862482 4.290287 2.144721 0.000000 5.268995 6.523271 7.536516 7.543055 6.443414 4.524494 8.850450 6.739070 9.926998 9.875867 9.112312 10.920103 10.801740 8.785206 7.191530 8.035050 7.494114 8.708121 8.758453 6.377512 7.178297 5.661254 5.990390 5.191835 4.203598 4.704021 2.798874 2.411699 2.415833 1.390753 3.395275 1.390288 3.393791 0.000000 6.183316 7.531901 8.415754 8.195140 6.936295 5.544873 9.425304 7.011527 10.622102 10.746285 9.523710 11.564488 11.737086 9.739716 8.358412 8.901006 8.173679 9.647307 9.496302 7.779013 8.617801 6.935512 7.608713 5.803743 4.548251 4.671810 3.394407 2.140068 3.863906 1.084306 2.466712 3.385338 4.946730 2.150568 0.000000 4.834541 5.822840 6.885585 7.138087 6.312408 4.118209 8.440010 6.809193 9.333717 9.098868 8.860785 10.340235 9.920489 7.972180 6.274857 7.436449 7.158720 8.008190 8.240774 5.265116 5.986953 4.823917 4.587927 5.101922 4.587599 5.341978 3.389887 3.856944 2.137885 3.384863 4.941954 1.084207 2.456225 2.149366 4.286515 0.000000 6.257835 7.467404 8.533063 8.594049 7.516496 5.451642 9.907571 7.814029 10.962847 10.868789 10.180570 11.961931 11.770618 9.751241 8.009785 8.851629 8.301008 9.447701 9.635531 7.046036 7.748434 6.309328 6.625482 6.257991 5.287144 5.768825 3.882454 3.394579 3.397584 2.152528 4.291470 2.151930 4.287219 1.083591 2.483702 2.481841 0.000000 3.798961 2.442073 1.997297 3.274706 4.421147 4.511511 3.741081 5.381724 3.301437 2.071496 4.825877 4.197181 2.376875 1.030621 2.318688 2.889001 3.799983 3.464744 2.585720 3.817027 4.269400 4.586086 4.142648 4.625541 5.983956 6.617268 6.776635 8.030001 6.641714 8.997045 8.371596 7.778951 5.844373 8.891286 9.973027 7.937947 9.800206 0.000000 3.581126 2.341886 2.837858 4.243173 5.042270 3.919151 5.068373 6.101686 4.870412 3.717624 6.124609 5.814852 3.973486 2.542629 1.256755 2.362329 3.292410 2.685554 2.726408 2.351138 2.650805 3.292844 2.718557 4.780828 5.992556 6.807718 6.456542 7.686801 6.063061 8.447221 8.190965 6.995684 5.261405 8.144592 9.435494 7.003334 8.945988 1.673483 0.000000 0.6272519 0.1934784 0.1586313 1 -793.537243615 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 3.48D-14 1.00D-09 XBig12= 1.92D+02 5.91D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.48D-14 1.00D-09 XBig12= 1.59D+01 4.59D-01. 117 vectors produced by pass 2 Test12= 3.48D-14 1.00D-09 XBig12= 3.93D-01 8.85D-02. 117 vectors produced by pass 3 Test12= 3.48D-14 1.00D-09 XBig12= 4.32D-03 7.23D-03. 117 vectors produced by pass 4 Test12= 3.48D-14 1.00D-09 XBig12= 3.62D-05 5.20D-04. 117 vectors produced by pass 5 Test12= 3.48D-14 1.00D-09 XBig12= 2.73D-07 3.88D-05. 117 vectors produced by pass 6 Test12= 3.48D-14 1.00D-09 XBig12= 2.03D-09 3.35D-06. 57 vectors produced by pass 7 Test12= 3.48D-14 1.00D-09 XBig12= 1.31D-11 2.14D-07. 3 vectors produced by pass 8 Test12= 3.48D-14 1.00D-09 XBig12= 9.16D-14 2.24D-08. 2 vectors produced by pass 9 Test12= 3.48D-14 1.00D-09 XBig12= 6.29D-16 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.08D-14 Solved reduced A of dimension 881 with 120 vectors. Isotropic polarizability for W= 0.000000 292.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 66 67 68 69 70 71 72 73 74 75 O O O O O V V V V V -0.341391 -0.337924 -0.324909 -0.305200 -0.277166 -0.033029 0.018882 0.031998 0.040040 0.045962 1.325126 1.127702 1.046833 1.195116 1.464486 1.465398 1.328466 0.144823 0.186507 0.279931 7.900422154097D+02 PT14094S 2021-07-06T17:05:45.000 -10.34175 -10.34016 -10.33174 -10.33013 -10.29544 -10.29396 -10.29283 -10.29179 -10.29049 -10.29013 -10.28672 -10.27549 -10.21042 -10.20481 -6.75081 -1.13386 -1.06898 -0.97865 -0.95865 -0.94731 -0.88649 -0.86386 -0.85479 -0.83643 -0.78298 -0.76548 -0.76170 -0.74082 -0.72128 -0.71320 -0.70233 -0.66924 -0.65171 -0.64204 -0.62402 -0.60043 -0.59243 -0.58010 -0.56085 -0.55450 -0.54480 -0.53422 -0.52732 -0.51827 -0.51401 -0.50045 -0.48902 -0.48490 -0.46890 -0.46640 -0.45070 -0.44864 -0.44056 -0.43511 -0.43202 -0.41948 -0.41653 -0.40686 -0.34903 -0.34465 -0.34139 -0.33792 -0.32491 -0.30520 -0.27717 -0.03303 0.01888 0.03200 0.04004 0.04596 0.04738 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3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 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 21 H 1S 2S 3S 4S 5PX 5PY 5PZ 22 H 1S 2S 3S 4S 5PX 5PY 5PZ 23 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 26 H 1S 2S 3S 4S 5PX 5PY 5PZ 27 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 28 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 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 33 H 1S 2S 3S 4S 5PX 5PY 5PZ 34 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 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 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 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|15 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|16 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|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 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|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|28 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 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|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 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|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 1.10440 0.88463 0.24161 0.22533 0.17211 0.75413 0.53188 0.51907 0.43550 0.47029 0.24207 0.22335 0.38302 -0.20647 0.02072 0.16261 -0.05795 0.00390 0.00793 0.00455 0.01406 0.02603 1.10463 0.88453 0.24031 0.23643 0.14327 0.76968 0.53942 0.54843 0.37475 0.46775 0.21169 0.19144 0.31474 -0.13687 -0.13082 0.06705 -0.07503 0.00365 0.01113 0.00805 0.02030 0.01687 1.10445 0.88470 0.20657 0.25000 0.17618 0.76487 0.48125 0.56168 0.45511 0.39357 0.05879 0.13895 0.33689 0.17905 0.27490 0.29383 0.13860 0.00603 0.01499 0.01143 0.03568 0.02590 1.10438 0.88478 0.23901 0.23140 0.16885 0.75924 0.54150 0.53046 0.44391 0.38913 0.25550 0.15864 0.35249 -0.37848 -0.01086 0.18305 -0.12965 0.00447 0.01667 0.00732 0.02119 0.02568 1.10425 0.88478 0.22678 0.22901 0.19446 0.74168 0.51552 0.51240 0.48412 0.43630 0.21059 0.21396 0.41064 0.08131 0.13851 0.06094 0.06556 0.00415 0.00756 0.00596 0.01622 0.01890 0.27279 0.46797 0.05080 -0.01691 0.00646 0.01346 0.00552 1.10450 0.88460 0.24222 0.23449 0.15454 0.76603 0.53920 0.53301 0.40040 0.45356 0.15226 0.20848 0.32922 -0.91482 -0.03885 0.02541 0.04265 0.00376 0.01083 0.00545 0.01771 0.02203 0.27063 0.49299 0.04896 -0.04123 0.00732 0.01148 0.00708 1.10434 0.88470 0.23842 0.23190 0.17494 0.74926 0.53207 0.52412 0.44928 0.48344 0.18128 0.25574 0.37218 0.46297 0.08209 0.10587 -0.00576 0.00397 0.00831 0.00533 0.01564 0.02201 1.10446 0.88462 0.23870 0.22828 0.16766 0.76290 0.53283 0.50852 0.42904 0.45001 0.19071 0.08301 0.31236 -0.22997 0.09094 -0.00501 0.02260 0.00551 0.00585 0.01815 0.02727 0.02345 0.27064 0.49025 0.01169 -0.06165 0.00688 0.01255 0.00495 0.27032 0.48615 -0.00035 -0.04944 0.00692 0.01227 0.00586 0.27006 0.48447 -0.00630 -0.05939 0.01564 0.00323 0.00532 1.09529 0.89581 0.26677 0.27256 0.26389 0.85866 0.60749 0.61785 0.60659 0.65458 0.31297 0.30906 0.51611 -0.23808 -0.06079 -0.16978 -0.05926 0.00238 0.00681 0.00392 0.01077 0.01075 1.13188 0.85523 0.15769 0.16385 0.16812 0.58206 0.36117 0.37487 0.38845 0.21614 0.16544 0.12989 0.13712 0.16309 0.00526 0.03474 0.02574 0.02645 0.02321 0.01870 0.01736 0.02829 1.10435 0.88490 0.20782 0.20567 0.22417 0.73195 0.48959 0.48433 0.52814 0.50245 0.35215 0.34392 0.38433 0.12395 0.02200 0.02293 -0.03751 0.00466 0.00997 0.00636 0.00301 0.01086 0.27026 0.48760 0.08726 -0.01501 0.00969 0.00535 0.00829 0.27048 0.48705 0.09091 0.01263 0.00772 0.00946 0.00631 0.27129 0.49430 0.11287 -0.00437 0.00663 0.00918 0.00790 1.10432 0.88493 0.20978 0.22076 0.20924 0.72947 0.49570 0.52023 0.49396 0.51725 0.36216 0.38845 0.34256 0.07005 0.01341 -0.00521 -0.01898 0.00961 0.00779 0.00283 0.00458 0.00972 0.27047 0.48813 0.08631 -0.01499 0.00815 0.01015 0.00532 0.27020 0.49282 0.09451 -0.00553 0.00974 0.00664 0.00730 0.27085 0.48870 0.09614 0.00661 0.00610 0.00625 0.01107 1.10455 0.88473 0.20948 0.24858 0.16504 0.76453 0.49381 0.55588 0.42734 0.35774 0.04325 0.12567 0.34092 0.32790 -0.01455 0.11731 0.01697 0.00573 0.02294 0.01292 0.03223 0.02754 1.09515 0.89604 0.24173 0.26086 0.31185 0.82659 0.56632 0.59916 0.68870 0.67320 0.30117 0.40896 0.58911 -0.23607 -0.07966 -0.07642 -0.04400 0.00260 0.00558 0.00285 0.00785 0.00901 0.27106 0.39713 -0.02114 -0.00441 0.00967 0.01712 0.01525 1.10448 0.88479 0.21860 0.19354 0.21521 0.75679 0.50908 0.47362 0.50425 0.37712 0.17692 0.19944 0.18389 0.33090 -0.27741 0.10264 0.02691 0.02101 0.02239 0.01737 0.01642 0.02059 1.10435 0.88472 0.22583 0.20658 0.21059 0.75067 0.51381 0.48797 0.49268 0.46544 0.20110 0.31281 0.29162 0.14338 -0.02704 -0.01114 0.13783 0.00917 0.01176 0.01032 0.01308 0.01095 1.10435 0.88469 0.22332 0.21115 0.20905 0.74989 0.51067 0.49544 0.48835 0.46324 0.30222 0.26972 0.25014 -0.50016 0.10877 -0.12886 0.00583 0.01189 0.01185 0.01083 0.01205 0.00912 1.10442 0.88470 0.22021 0.20413 0.21305 0.75637 0.50627 0.48325 0.49622 0.44873 0.27329 0.25489 0.24673 0.13604 0.06850 -0.03089 0.00282 0.01193 0.01398 0.01040 0.01372 0.00953 0.27164 0.49165 0.03890 -0.03880 0.00520 0.00784 0.01184 1.10442 0.88470 0.22481 0.20253 0.20988 0.75622 0.51283 0.48038 0.49116 0.45331 0.20149 0.27695 0.29875 -0.07692 -0.05039 0.01858 0.06706 0.00992 0.01282 0.00976 0.01411 0.01300 0.27210 0.47811 0.02333 -0.04315 0.01293 0.00539 0.00674 1.10438 0.88474 0.22274 0.20385 0.21414 0.75186 0.50998 0.48386 0.49920 0.45338 0.22963 0.30430 0.24202 0.21648 0.00633 0.05018 -0.01051 0.01230 0.01386 0.00929 0.00923 0.01322 0.27242 0.49366 0.02476 -0.04178 0.01244 0.00522 0.00682 0.27232 0.49306 0.02378 -0.05071 0.00522 0.00774 0.01149 0.27231 0.49363 0.02896 -0.02949 0.00837 0.01013 0.00617 0.25016 0.38257 0.02852 -0.01762 0.00892 0.02832 0.00946 0.25903 0.56842 0.34270 -0.05467 0.00482 0.00224 0.00396 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 C C C C C H C H C C H H H N B C H H H C H H H C N H C C C C H C H C H H H H H -0.162773 0.188601 -0.793412 0.201329 -0.563591 0.199914 0.823328 0.202759 -0.882102 0.148101 0.264687 0.268281 0.286952 0.215653 -0.174746 -0.610001 0.146555 0.115429 0.102205 -0.572642 0.146461 0.124320 0.114286 -0.270499 -0.050563 0.315324 -0.078567 -0.446492 0.296456 -0.328303 0.211728 -0.115375 0.244534 -0.424459 0.226443 0.237097 0.209914 0.309667 -0.126501 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 7 9 10 14 15 16 20 24 25 27 28 29 30 32 34 C C C C C C C C N B C C C N C C C C C C 0.037141 0.188601 -0.793412 0.201329 -0.360831 1.088015 -0.613821 0.435053 0.525320 -0.301247 -0.245812 -0.187575 -0.270499 0.264761 -0.078567 -0.234764 0.540990 -0.101860 0.121723 -0.214545 0.00000 388.034 74.606 304.900 7.624 30.428 184.052 334.111 45.788 280.130 -7.400 26.727 193.369 -6.4286 -0.0002 0.0003 0.0005 6.4147 9.3107 23.8324 39.5638 55.2240 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.6238 39.5475 54.8889 63.1457 98.5676 126.2561 145.8867 188.4364 195.2573 209.4314 237.8465 242.6662 260.3584 279.7779 309.5607 329.5745 347.6279 377.1974 422.9774 432.2371 454.5112 487.8942 507.7145 543.1939 548.8075 565.9663 600.0226 633.3093 640.4533 655.0608 680.1253 717.9114 746.4957 764.1377 771.1031 778.4792 793.3940 804.9288 813.8721 844.9893 852.5156 863.4514 872.4891 917.6342 928.7301 935.9428 947.2461 965.0406 985.9456 1002.6063 1006.3317 1009.8358 1018.3602 1020.2703 1020.8416 1053.1939 1062.4686 1085.7244 1107.1641 1119.9076 1167.4479 1184.3109 1193.1551 1208.2648 1212.6717 1244.7915 1259.6413 1271.7238 1302.8662 1307.5025 1321.7304 1326.6616 1351.1138 1361.0629 1388.0819 1427.3615 1446.6177 1466.5134 1467.2045 1478.8336 1483.3591 1487.0216 1491.3542 1507.0082 1540.2387 1560.9710 1596.3520 1648.8549 1656.7608 1663.1222 1679.9804 1687.8221 2123.5683 2984.6420 2990.0434 3042.6050 3047.4017 3064.1130 3067.4417 3184.0100 3191.9182 3192.8144 3198.1082 3201.4182 3206.1750 3213.3130 3220.1593 3235.4182 3252.1442 3321.8545 3663.6713 5.0774 4.0311 2.9260 3.6983 3.4096 4.8377 3.3177 3.6468 3.7984 1.1208 1.0762 3.0956 3.2425 3.8124 3.7575 3.8859 1.2508 2.8882 3.0054 3.3714 4.3180 3.3705 3.1745 4.1677 5.9658 4.7629 3.6087 6.0135 3.7404 4.9535 3.6689 1.9686 1.3390 1.8755 2.1574 2.7675 1.9182 1.8291 1.5989 1.9793 1.8047 1.8223 2.6222 1.5207 1.4790 1.6785 1.5272 2.3621 2.4777 1.3640 1.7106 1.9271 1.5419 1.3623 2.9205 2.2116 2.0637 2.1282 1.7336 1.5201 1.4570 1.1308 1.4832 1.4358 1.1270 1.3372 2.1901 1.8452 2.6609 1.3013 1.2785 2.5663 2.0937 1.7660 2.1368 4.6351 2.2571 5.2091 1.0600 1.0813 1.0578 1.0539 2.2935 2.5222 2.1684 2.3478 2.6675 6.3674 6.0133 4.8730 5.9236 5.3913 1.0759 1.0375 1.0383 1.0973 1.0972 1.0992 1.0982 1.0873 1.0920 1.0883 1.0914 1.0930 1.0904 1.0948 1.0980 1.0929 1.0984 1.0832 1.0765 0.0017 0.0037 0.0052 0.0087 0.0195 0.0454 0.0416 0.0763 0.0853 0.0290 0.0359 0.1074 0.1295 0.1758 0.2121 0.2487 0.0891 0.2421 0.3168 0.3711 0.5256 0.4727 0.4821 0.7245 1.0587 0.8989 0.7655 1.4211 0.9039 1.2523 0.9999 0.5978 0.4396 0.6452 0.7558 0.9882 0.7114 0.6982 0.6240 0.8327 0.7728 0.8005 1.1761 0.7545 0.7516 0.8663 0.8074 1.2961 1.4191 0.8078 1.0207 1.1578 0.9421 0.8355 1.7932 1.4453 1.3726 1.4781 1.2521 1.1233 1.1700 0.9345 1.2441 1.2350 0.9765 1.2208 2.0474 1.7582 2.6613 1.3108 1.3160 2.6612 2.2519 1.9275 2.4258 5.5639 2.7830 6.6007 1.3445 1.3932 1.3713 1.3730 3.0055 3.3749 3.0308 3.3706 4.0050 10.1994 9.7249 7.9413 9.8502 9.0490 2.8586 5.4451 5.4694 5.9853 6.0032 6.0807 6.0883 6.4943 6.5552 6.5363 6.5767 6.6002 6.6038 6.6605 6.7084 6.7404 6.8446 7.0422 8.5132 2.2130 0.9791 0.9622 0.3710 0.9689 7.1482 4.3231 4.1741 15.7871 1.5555 0.3028 8.5660 3.1850 1.1661 5.6392 6.4659 185.9394 7.0138 1.2949 9.3709 4.8353 2.9806 21.9228 2.5841 3.2551 5.6778 10.9488 1.0996 0.9334 0.0924 11.8056 52.6179 2.1230 13.4019 36.2487 18.7035 3.2689 40.6544 3.4344 60.1288 14.9085 2.8024 7.7906 7.9838 9.6925 6.5771 11.6380 4.5843 10.1532 0.1127 11.2348 7.9419 0.6513 3.3988 1.2858 7.9368 8.6638 21.1109 60.2456 10.0233 5.0912 0.6740 91.9887 115.6390 1.7488 31.9551 5.4831 5.4989 267.1630 22.1543 23.1244 106.7354 182.4432 2.5070 9.9125 9.3543 63.7951 626.7507 7.5006 2.3035 4.4763 2.1266 31.7079 6.6632 25.1131 492.9543 6.4092 466.5138 180.9671 150.3877 17.9889 29.7957 453.8248 80.8770 57.8916 83.0127 75.3400 43.8853 128.2694 9.1957 11.7083 0.2601 5.3263 20.1781 14.1955 21.8637 5.0777 3.5933 0.5927 556.8487 49.6870 0.02 -0.05 0.13 0.01 -0.03 0.06 -0.01 -0.02 -0.01 -0.02 -0.03 0.00 -0.02 -0.05 0.08 0.03 -0.06 0.18 -0.04 -0.01 -0.07 -0.03 -0.06 0.09 -0.05 0.02 -0.16 -0.03 0.03 -0.16 -0.06 -0.02 -0.07 -0.06 0.03 -0.22 -0.03 0.05 -0.22 -0.01 0.01 -0.08 0.04 -0.01 0.05 0.11 0.03 0.04 0.14 0.02 0.08 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