Gaussian 16 GINC-N7003 ZW519 J-TS-cubene-fo-2_2_tight_redo ES64L-G16RevC.02 17-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 31 31 53 53 290 (5D, 7F) def2SVP 87 87 87 87 87 87 C1[X(C15H16)] C1[X(C15H16)] C1[X(C15H16)] C1[X(C15H16)] C1[X(C15H16)] C1[X(C15H16)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 180.16049999999996 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;18;19;22;23;7;9;11;12;13;14;20;21;24;25;26;27;28;29;30;31/rA:31nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0H0H0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8016,-.025,-.0371;1.6989,-1.266,-.2018;1.5456,.5738,1.1731;1.5028,.7644,-1.0053;2.5385,-.6219,.9592;2.5051,-.4153,-1.2332;1.417,-2.3274,-.2439;2.3545,1.4114,.1376;1.126,.8717,2.1448;3.341,.2128,-.0662;2.978,-1.1986,1.78;2.9241,-.755,-2.1912;2.6544,2.4655,.2226;4.4348,.2997,-.0645;-1.0776,-.14,.0329;-1.5883,-1.0143,-1.112;-2.5026,-1.0379,.0473;-1.5965,1.2923,.1051;-1.503,-1.1199,1.1322;-.9605,-1.8971,-1.2982;-1.9163,-.5188,-2.0312;-3.6526,-.0667,.1275;-3.077,1.2967,-.3207;-.9732,1.932,-.5375;-1.4773,1.6549,1.1384;-1.7757,-.7033,2.1085;-.872,-2.0182,1.1994;-4.4997,-.3833,-.5004;-4.0166,-.022,1.1654;-3.6378,2.1479,.0935;-3.1465,1.3848,-1.416; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9502279.1.houk_pod_xgold.q/Gau-545.inp" -scrdir="/work/9502279.1.houk_pod_xgold.q/" nproc=12 mem=24GB #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2 1/5=1,7=10,10=4,11=1,18=20,26=4,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,26=4/3(3) 2/9=110/2 7/8=1,9=1,25=1,44=-1/16 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,26=4/3(-8) 2/9=110/2 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1 7/8=1,9=1,25=1,44=-1/16 99//99 J-TS-cubene-fo-2_2_tight_redo 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 12 12 12 12 12 12 1 12 1 12 1 1 1 1 12 12 12 12 12 1 1 12 12 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 0 1 0 1 1 1 1 0 0 0 0 0 1 1 0 0 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) 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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 8 8 10 15 15 15 15 16 16 16 17 17 18 18 18 19 19 22 22 22 23 23 2 3 4 15 5 6 7 5 8 9 6 8 10 11 10 12 10 13 14 16 17 18 19 17 20 21 19 22 23 24 25 26 27 23 28 29 30 31 1.5403 1.5417 1.4326 1.884 1.5709 1.5612 1.099 1.5688 1.5582 1.0995 1.5646 1.5654 1.5466 1.0952 1.5669 1.0994 1.5656 1.0992 1.0973 1.5285 1.6844 1.5251 1.5329 1.4767 1.0992 1.0945 1.4775 1.5073 1.5404 1.1003 1.1016 1.0959 1.0999 1.5464 1.1009 1.1008 1.1002 1.101 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 2 2 2 3 3 4 1 1 1 5 5 6 1 1 1 5 5 8 1 1 6 2 2 2 3 3 10 2 2 2 4 4 10 3 3 3 4 4 10 5 5 5 6 6 8 1 1 1 1 16 16 17 18 15 15 17 17 20 15 16 16 19 15 15 15 23 23 24 15 15 17 17 26 17 17 17 23 23 28 18 18 18 22 22 30 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 15 15 15 15 15 15 15 15 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 3 4 15 4 15 15 5 6 7 6 7 7 5 8 9 8 9 9 6 8 8 3 10 11 10 11 11 4 10 12 10 12 12 4 10 13 10 13 13 6 8 14 8 14 14 16 17 18 19 18 19 18 19 20 21 20 21 21 22 19 22 22 23 24 25 24 25 25 26 27 26 27 27 23 28 29 28 29 29 22 30 31 30 31 31 96.6484 94.9638 122.4019 94.6071 118.4181 123.1598 84.3711 86.1256 129.2618 89.3595 124.1506 129.3027 84.3948 86.4245 127.9343 89.4551 124.6477 129.7752 89.8017 90.0326 93.9814 94.3056 90.496 123.5353 90.4286 123.5823 124.9423 89.0746 90.107 127.1645 86.0451 127.158 124.7146 88.8888 90.1206 127.2759 86.0649 126.9615 124.9097 90.0356 89.9956 123.9834 93.8809 124.3784 124.5638 109.9005 151.25 106.4897 110.0311 117.3155 94.5217 102.2584 118.1622 113.2941 118.0553 118.2778 118.7501 113.111 107.6044 99.1192 120.254 120.8516 108.4628 109.0029 108.4641 112.418 111.2438 107.1599 117.7066 113.9955 117.6941 118.5755 113.5035 105.5857 111.8037 109.1852 112.0027 111.132 107.1581 105.9664 112.838 109.6252 112.5308 109.5919 106.2881 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 3 3 3 4 4 4 15 15 15 2 2 2 4 4 4 15 15 15 2 2 3 3 15 15 2 2 2 2 3 3 3 3 4 4 4 4 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 8 8 8 9 9 9 1 1 1 5 5 5 9 9 9 1 1 1 8 8 8 1 1 1 6 6 6 2 2 2 3 3 3 11 11 11 2 2 2 4 4 4 12 12 12 3 3 3 4 4 4 13 13 13 1 1 18 18 19 19 1 18 1 1 1 16 16 16 17 17 17 19 19 19 1 1 16 16 18 18 20 20 21 21 16 16 22 22 15 15 15 16 16 16 19 19 19 15 15 15 24 24 24 25 25 25 17 17 17 28 28 28 29 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 15 15 15 15 15 15 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 17 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 17 17 17 17 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 5 6 7 5 6 7 5 6 7 5 8 9 5 8 9 5 8 9 6 8 6 8 6 8 16 17 18 19 16 17 18 19 16 17 18 19 3 10 11 3 10 11 3 10 11 4 10 12 4 10 12 4 10 12 2 10 11 2 10 11 2 10 11 4 10 13 4 10 13 4 10 13 2 10 12 2 10 12 3 10 13 3 10 13 6 8 14 6 8 14 6 8 14 5 8 14 5 8 14 5 8 14 5 6 14 5 6 14 5 6 14 20 21 20 21 20 21 22 22 23 24 25 23 24 25 23 24 25 23 24 25 26 27 26 27 26 27 19 22 19 22 26 27 26 27 23 28 29 23 28 29 23 28 29 22 30 31 22 30 31 22 30 31 18 30 31 18 30 31 18 30 31 -4.0558 -93.7932 126.3345 91.1823 1.4449 -138.4274 -133.9559 136.3067 -3.5656 4.061 93.8638 -126.3146 -91.4933 -1.6905 138.1312 136.6294 -133.5678 6.2538 -1.4385 -95.4198 95.6608 1.6795 -135.8055 130.2132 -48.243 3.0502 -176.2768 54.5379 -168.199 -116.9058 63.7671 -65.4182 74.2432 125.5364 -53.7906 177.0241 3.9698 -86.4973 139.6434 90.1396 -0.3275 -134.1868 -130.5841 138.9488 5.0895 -1.3181 84.7247 -139.5465 -85.7196 0.3233 136.052 138.5259 -135.4313 0.2975 -3.9661 86.5636 -139.6091 -90.4267 0.1029 133.9302 129.1158 -140.3545 -6.5273 1.5423 -84.5195 139.36 85.9602 -0.1017 -136.2222 -136.9983 136.9399 0.8194 1.414 -88.7572 139.6468 91.4329 1.2617 -130.3343 -1.6566 88.5408 -139.689 -91.46 -1.2627 130.5076 0.3263 94.2072 -132.6256 -93.9833 -0.1025 133.0648 133.1713 -132.9478 0.2194 -0.3283 -90.3263 132.3339 88.7367 -1.2613 -138.6011 -137.7385 132.2635 -5.0762 0.1031 90.1386 -132.6392 -88.7747 1.2607 138.4829 137.8365 -132.1281 5.0941 40.005 -95.5326 161.7892 26.2517 -73.2017 151.2608 -179.5045 -0.1648 160.669 37.9711 -78.3862 37.1353 -85.5626 158.0801 -18.9997 -141.6976 101.945 -75.0215 162.2806 45.9233 96.8221 -39.7995 -150.0822 73.2962 -25.7165 -162.3381 63.9645 -162.0161 -152.5697 -18.5504 152.2492 -64.7388 18.5973 161.6093 18.8888 140.9286 -100.6718 -43.0997 78.9401 -162.6603 81.104 -156.8562 -38.4566 31.8321 155.4018 -86.3519 152.435 -83.9954 34.251 -87.3794 36.1903 154.4366 -30.9441 -154.7065 87.2621 -152.8557 83.3818 -34.6496 87.3225 -36.4399 -154.4714 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 305 A 290 A 487 305 993.8913527289 31 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 5 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.10106 0.00097 0.00242 0.00585 0.00708 0.00880 0.01115 0.01277 0.01354 0.01409 0.01544 0.01671 0.01885 0.01915 0.01927 0.02149 0.02186 0.02398 0.02525 0.02616 0.02722 0.02822 0.02962 0.03039 0.03141 0.03343 0.03465 0.03634 0.03898 0.03943 0.04023 0.04346 0.04713 0.04897 0.05033 0.05240 0.05540 0.05656 0.05852 0.06184 0.06320 0.06504 0.07084 0.07316 0.07820 0.07853 0.08135 0.09453 0.10052 0.10247 0.10385 0.11834 0.13550 0.13570 0.14047 0.14414 0.14639 0.14791 0.16514 0.17947 0.18114 0.21663 0.23201 0.24093 0.24227 0.25839 0.26510 0.28426 0.28527 0.30016 0.32011 0.33770 0.33891 0.34029 0.34046 0.34242 0.34321 0.34383 0.34389 0.34434 0.34460 0.34592 0.34618 0.35135 0.35458 0.35475 0.35823 1.318389842e-16 0.00000000e+00 Linear search 1 2 0.00001832 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 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1.46785 -2.43828 -1.48321 0.00214 2.37920 2.41836 -2.37946 -0.00241 -0.06827 1.51074 -2.44088 -1.57948 -0.00047 2.33110 2.25138 -2.45280 -0.12123 0.02021 -1.46538 2.43640 1.48605 0.00047 -2.38094 -2.40092 2.39667 0.01527 0.01890 -1.55381 2.44322 1.60295 0.03024 -2.25592 -0.02185 1.55104 -2.44378 -1.60314 -0.03025 2.25811 0.00216 1.65219 -2.31302 -1.64956 0.00047 2.31845 2.31807 -2.31509 0.00289 -0.00218 -1.57527 2.31630 1.54303 -0.03007 -2.42168 -2.41531 2.29478 -0.09683 -0.00047 1.57291 -2.32009 -1.54333 0.03005 2.42024 2.41620 -2.29360 0.09659 0.72711 -1.66362 2.81855 0.42781 -1.24156 2.65090 3.12620 -0.00315 2.81648 0.67305 -1.36284 0.67570 -1.46773 2.77957 -0.33101 -2.47443 1.77287 -1.33587 2.80389 0.76800 1.66926 -0.73502 -2.63317 1.24573 -0.42018 -2.82447 1.13963 -2.81804 -2.65877 -0.33326 2.65125 -1.15139 0.33141 2.81196 0.33139 2.46664 -1.75412 -0.73949 1.39576 -2.82500 1.40539 -2.74255 -0.68012 0.55125 2.71073 -1.50881 2.66705 -1.45666 0.60699 -1.52332 0.63615 2.69980 -0.54116 -2.70209 1.51857 -2.67636 1.44590 -0.61663 1.52220 -0.63873 -2.70126 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000089 0.000018 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -1.234283e-11 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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 8 8 10 15 15 15 15 16 16 16 17 17 18 18 18 19 19 22 22 22 23 23 2 3 4 15 5 6 7 5 8 9 6 8 10 11 10 12 10 13 14 16 17 18 19 17 20 21 19 22 23 24 25 26 27 23 28 29 30 31 1.5395 1.5407 1.423 2.0171 1.5719 1.5606 1.0982 1.5704 1.5586 1.0987 1.5597 1.5602 1.5448 1.095 1.5685 1.0985 1.5675 1.0984 1.0964 1.5145 1.6673 1.5226 1.518 1.4864 1.0994 1.095 1.4867 1.5095 1.5415 1.1001 1.1017 1.0963 1.1004 1.546 1.101 1.1011 1.1006 1.1012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 2 2 2 3 3 4 1 1 1 5 5 6 1 1 1 5 5 8 1 1 6 2 2 2 3 3 10 2 2 2 4 4 10 3 3 3 4 4 10 5 5 5 6 6 8 1 1 1 1 16 16 17 18 15 15 17 17 20 15 16 16 19 15 15 15 23 23 24 15 15 17 17 26 17 17 17 23 23 28 18 18 18 22 22 30 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 15 15 15 15 15 15 15 15 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 3 4 15 4 15 15 5 6 7 6 7 7 5 8 9 8 9 9 6 8 8 3 10 11 10 11 11 4 10 12 10 12 12 4 10 13 10 13 13 6 8 14 8 14 14 16 17 18 19 18 19 18 19 20 21 20 21 21 22 19 22 22 23 24 25 24 25 25 26 27 26 27 27 23 28 29 28 29 29 22 30 31 30 31 31 97.1702 94.5655 121.56 94.3083 118.441 124.1493 83.9554 86.3416 128.901 89.4389 124.53 129.3321 83.9682 86.5538 128.0098 89.5136 124.8222 129.6685 90.535 90.7078 95.1834 94.6336 90.4378 123.5253 90.3828 123.549 124.8143 88.5378 89.9849 127.8141 85.106 127.5138 124.7719 88.4034 89.9835 127.8864 85.1194 127.4024 124.8995 90.1381 90.1201 124.2309 94.5393 123.9729 124.1025 110.0029 152.2388 104.4788 109.1711 118.2303 95.6882 103.2804 119.0313 114.7304 117.9393 117.9309 118.5581 112.9943 107.0784 98.2521 120.3301 120.8446 107.9334 109.8089 108.4959 112.3751 111.1518 107.0174 117.4679 115.3683 117.59 118.341 113.3206 105.9082 111.9853 109.0571 111.9896 110.977 106.9483 105.6827 112.9117 109.5857 112.7792 109.6146 106.2656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 3 3 3 4 4 4 15 15 15 2 2 2 4 4 4 15 15 15 2 2 3 3 15 15 2 2 2 2 3 3 3 3 4 4 4 4 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 8 8 8 9 9 9 1 1 1 5 5 5 9 9 9 1 1 1 8 8 8 1 1 1 6 6 6 2 2 2 3 3 3 11 11 11 2 2 2 4 4 4 12 12 12 3 3 3 4 4 4 13 13 13 1 1 18 18 19 19 1 18 1 1 1 16 16 16 17 17 17 19 19 19 1 1 16 16 18 18 20 20 21 21 16 16 22 22 15 15 15 16 16 16 19 19 19 15 15 15 24 24 24 25 25 25 17 17 17 28 28 28 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 15 15 15 15 15 15 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 17 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 17 17 17 17 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 5 6 7 5 6 7 5 6 7 5 8 9 5 8 9 5 8 9 6 8 6 8 6 8 16 17 18 19 16 17 18 19 16 17 18 19 3 10 11 3 10 11 3 10 11 4 10 12 4 10 12 4 10 12 2 10 11 2 10 11 2 10 11 4 10 13 4 10 13 4 10 13 2 10 12 2 10 12 3 10 13 3 10 13 6 8 14 6 8 14 6 8 14 5 8 14 5 8 14 5 8 14 5 6 14 5 6 14 5 6 14 20 21 20 21 20 21 22 22 23 24 25 23 24 25 23 24 25 23 24 25 26 27 26 27 26 27 19 22 19 22 26 27 26 27 23 28 29 23 28 29 23 28 29 22 30 31 22 30 31 22 30 31 18 30 31 18 30 31 18 30 -4.0084 -93.8309 126.3067 90.9252 1.1027 -138.7597 -133.845 136.3325 -3.5299 4.0121 93.8867 -126.2434 -91.1475 -1.2729 138.597 135.9296 -134.1958 5.674 -1.1011 -96.2918 96.4601 1.2693 -134.6217 130.1876 -47.4013 5.432 -175.2731 56.3809 -167.3535 -114.5202 64.7748 -63.5713 74.5719 127.4053 -53.2998 178.3541 3.9144 -86.5051 139.8702 90.2948 -0.1247 -133.7493 -130.0068 139.5737 5.949 -1.0032 84.1016 -139.7032 -84.982 0.1228 136.3181 138.5621 -136.3332 -0.1379 -3.9114 86.5589 -139.852 -90.4973 -0.027 133.562 128.9947 -140.535 -6.9459 1.1581 -83.9598 139.5956 85.1446 0.0266 -136.4179 -137.5628 137.3193 0.8747 1.0832 -89.0269 139.986 91.8425 1.7324 -129.2547 -1.2517 88.8681 -140.0183 -91.8532 -1.7334 129.3802 0.124 94.6637 -132.526 -94.5127 0.0269 132.8372 132.8155 -132.6449 0.1654 -0.1249 -90.2564 132.7142 88.4088 -1.7226 -138.7521 -138.3872 131.4813 -5.5481 -0.0271 90.121 -132.9313 -88.4261 1.722 138.6697 138.4383 -131.4137 5.5341 41.6606 -95.3182 161.4908 24.512 -71.1359 151.8852 179.1182 -0.1804 161.3723 38.563 -78.0847 38.7147 -84.0946 159.2577 -18.9651 -141.7744 101.5779 -76.5399 160.6509 44.0032 95.6417 -42.1138 -150.8693 71.3753 -24.0745 -161.83 65.2962 -161.4619 -152.3364 -19.0946 151.9052 -65.9697 18.9886 161.1137 18.9873 141.3279 -100.5038 -42.3695 79.9711 -161.8606 80.5231 -157.1363 -38.9681 31.5844 155.3132 -86.4486 152.8106 -83.4606 34.7776 -87.2802 36.4486 154.6868 -31.0059 -154.8182 87.0077 -153.3438 82.8439 -35.3301 87.2158 -36.5964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D2 -0.0265093976 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 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;18;19;22;23;7;9;11;12;13;14;20;21;24;25;26;27;28;29;30;31/rA:31nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0H0H0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8016,-.025,-.0371;1.6989,-1.266,-.2018;1.5456,.5738,1.1731;1.5028,.7644,-1.0053;2.5385,-.6219,.9592;2.5051,-.4153,-1.2332;1.417,-2.3274,-.2439;2.3545,1.4114,.1376;1.1259,.8717,2.1448;3.341,.2128,-.0662;2.978,-1.1986,1.78;2.9241,-.755,-2.1912;2.6544,2.4655,.2226;4.4348,.2997,-.0645;-1.0776,-.14,.0329;-1.5883,-1.0143,-1.112;-2.5026,-1.0379,.0473;-1.5965,1.2923,.105;-1.503,-1.1199,1.1322;-.9605,-1.8971,-1.2982;-1.9163,-.5188,-2.0312;-3.6526,-.0667,.1275;-3.077,1.2967,-.3207;-.9732,1.932,-.5375;-1.4773,1.6549,1.1384;-1.7757,-.7033,2.1085;-.872,-2.0182,1.1994;-4.4997,-.3833,-.5004;-4.0166,-.022,1.1654;-3.6379,2.1479,.0935;-3.1465,1.3848,-1.416; 0.000000 1.540280 0.000000 1.541669 2.301967 0.000000 1.432589 2.192404 2.187202 0.000000 2.089388 1.570902 1.568843 2.617936 0.000000 2.117761 1.561225 2.772984 1.564646 2.202346 0.000000 2.392259 1.099013 3.231387 3.185374 2.369369 2.412239 0.000000 2.122550 2.777325 1.558240 1.565360 2.200655 2.288795 3.873397 0.000000 2.381141 3.225630 1.099520 3.174402 2.373100 3.869004 4.003125 2.414402 0.000000 2.550672 2.214009 2.211244 2.136633 1.546621 1.566932 3.191558 1.565638 3.198246 0.000000 3.068538 2.359707 2.358306 3.713143 1.095223 3.149031 2.794087 3.146105 2.801678 2.352001 0.000000 3.111003 2.391658 3.871029 2.394777 3.176685 1.099434 2.921649 3.231256 4.967935 2.371960 3.996219 0.000000 3.114935 3.875219 2.389815 2.393300 3.176104 3.231211 4.972012 1.099229 2.927615 2.372620 3.994413 4.033715 0.000000 3.647824 3.155247 3.155089 3.114162 2.343775 2.366654 4.005101 2.367395 4.019555 1.097293 2.787274 2.813783 2.818374 0.000000 1.883959 3.005274 2.947966 2.924743 3.763737 3.809736 3.329358 3.767859 3.215421 4.433708 4.540987 4.619362 4.555439 5.530750 0.000000 2.801033 3.420168 4.191105 3.567893 4.634022 4.138738 3.392696 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AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;18;19;22;23;7;9;11;12;13;14;20;21;24;25;26;27;28;29;30;31/rA:31nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0H0H0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.857,-.0203,-.0417;1.745,-1.266,-.2137;1.5928,.574,1.1744;1.5725,.7609,-.9918;2.5789,-.6286,.9564;2.5628,-.4186,-1.2377;1.449,-2.3224,-.2635;2.4123,1.4145,.1492;1.1686,.8696,2.1438;3.389,.2064,-.06;3.0143,-1.2104,1.7755;2.9878,-.7466,-2.1961;2.7212,2.4653,.2322;4.4821,.2918,-.0561;-1.1543,-.1586,.0259;-1.6515,-1.0363,-1.1039;-2.5725,-1.0345,.0628;-1.6336,1.2855,.0804;-1.5514,-1.1092,1.1408;-1.0502,-1.9389,-1.2839;-1.9766,-.5476,-2.0283;-3.7058,-.0402,.1378;-3.1177,1.3091,-.3354;-1.0061,1.9114,-.5713;-1.5029,1.6586,1.1088;-1.8061,-.6704,2.1127;-.9425,-2.0222,1.2212;-4.5678,-.3509,-.4725;-4.0572,.0266,1.1792;-3.6621,2.1762,.0684;-3.1929,1.3809,-1.4317; 1.6879634 0.4262430 0.4061469 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 305 305 305 305 305 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 305 305 305 305 305 MxSgAt= 31 MxSgA2= 31. 1 0.4823 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9323 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 93 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.62D-14 1.04D-09 XBig12= 2.78D+02 1.08D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.62D-14 1.04D-09 XBig12= 3.19D+01 8.24D-01. 93 vectors produced by pass 2 Test12= 2.62D-14 1.04D-09 XBig12= 1.21D+00 1.66D-01. 93 vectors produced by pass 3 Test12= 2.62D-14 1.04D-09 XBig12= 2.96D-02 1.90D-02. 93 vectors produced by pass 4 Test12= 2.62D-14 1.04D-09 XBig12= 4.08D-04 1.77D-03. 93 vectors produced by pass 5 Test12= 2.62D-14 1.04D-09 XBig12= 4.94D-06 2.40D-04. 93 vectors produced by pass 6 Test12= 2.62D-14 1.04D-09 XBig12= 4.90D-08 2.01D-05. 62 vectors produced by pass 7 Test12= 2.62D-14 1.04D-09 XBig12= 4.17D-10 1.92D-06. 20 vectors produced by pass 8 Test12= 2.62D-14 1.04D-09 XBig12= 3.60D-12 1.68D-07. 3 vectors produced by pass 9 Test12= 2.62D-14 1.04D-09 XBig12= 3.32D-14 1.31D-08. 1 vectors produced by pass 10 Test12= 2.62D-14 1.04D-09 XBig12= 7.99D-16 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 737 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.802 32.951 138.843 -21.135 -6.770 129.331 228.679 30.579 167.662 -15.950 -7.476 160.677 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 C C C C C C H C H C H H H H C C C C C H H C C H H H H H H H H 13 13 13 13 13 13 1 13 1 13 1 1 1 1 13 13 13 13 13 1 1 13 13 1 1 1 1 1 1 1 1 0.16627 -0.02418 -0.02990 -0.23934 -0.00515 0.00606 0.00222 0.00155 0.00167 -0.04310 -0.00195 -0.00021 0.00031 -0.00534 0.02177 -0.00378 0.11173 0.00805 -0.00382 0.00445 -0.00031 -0.01768 0.02416 -0.00076 -0.00031 -0.00030 0.00516 0.00574 0.00055 -0.00011 -0.00023 93.46235 -13.59129 -16.80525 -134.53369 -2.89450 3.40833 4.96002 0.87040 3.72964 -24.22613 -4.36688 -0.46818 0.68780 -11.92392 12.23573 -2.12654 62.80189 4.52244 -2.14590 9.95313 -0.70342 -9.93896 13.58121 -1.70283 -0.69536 -0.67275 11.54033 12.82290 1.23545 -0.23812 -0.51040 33.34969 -4.84971 -5.99653 -48.00497 -1.03283 1.21618 1.76986 0.31058 1.33083 -8.64449 -1.55821 -0.16706 0.24542 -4.25475 4.36601 -0.75880 22.40927 1.61372 -0.76571 3.55153 -0.25100 -3.54647 4.84611 -0.60761 -0.24812 -0.24006 4.11788 4.57553 0.44084 -0.08497 -0.18212 31.17568 -4.53356 -5.60563 -44.87561 -0.96550 1.13690 1.65448 0.29034 1.24407 -8.08097 -1.45664 -0.15617 0.22942 -3.97739 4.08140 -0.70934 20.94845 1.50852 -0.71579 3.32001 -0.23464 -3.31528 4.53020 -0.56800 -0.23195 -0.22441 3.84944 4.27726 0.41210 -0.07943 -0.17025 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 0.228426 0.004937 0.001797 0.015951 0.007037 -0.011895 0.002624 -0.009676 0.001010 -0.003122 0.001795 -0.000148 0.001621 -0.004711 -0.159625 0.013843 -0.050905 -0.001668 0.012642 0.004493 -0.004631 0.000769 -0.016228 -0.005189 -0.001376 -0.002761 0.005777 0.004791 0.001257 -0.002282 -0.004451 -0.101996 -0.006826 0.019897 0.095631 -0.002308 -0.000510 -0.003510 0.026557 0.002733 0.006897 -0.000561 -0.000988 -0.002966 0.002691 0.089723 0.001766 0.316857 0.003185 0.005660 -0.004371 -0.003295 0.003041 0.025658 0.004671 0.002804 -0.004106 -0.003038 -0.001306 0.000559 0.004041 0.002727 -0.126430 0.001889 -0.021694 -0.111582 -0.004728 0.012405 0.000887 -0.016881 -0.003743 -0.003775 -0.001233 0.001136 0.001345 0.002020 0.069902 -0.015610 -0.265952 -0.001517 -0.018302 -0.000122 0.007927 -0.003809 -0.009431 0.000518 -0.001428 0.006867 -0.002739 -0.003485 -0.001816 -0.001759 0.001724 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 0.047227 0.018185 0.010149 0.210708 0.003490 0.043561 -0.003269 0.011300 0.002339 0.016331 0.000409 0.006350 -0.004919 0.000174 -0.045104 0.034445 0.357135 0.001299 0.037778 -0.006009 -0.000606 -0.003333 0.011343 0.004304 0.001478 0.001017 -0.005635 -0.005364 -0.004651 -0.001584 -0.000613 -0.040849 -0.016299 -0.025234 -0.312518 -0.002764 -0.029600 -0.001120 -0.054234 0.003218 -0.023061 -0.000133 0.003824 -0.004474 -0.000917 0.010690 0.005311 0.004636 0.000264 -0.008243 -0.003600 -0.000234 0.000839 -0.006903 0.003730 0.002428 0.001126 0.003111 0.002711 -0.003716 -0.000587 0.000403 0.022824 0.017912 0.011509 0.240576 0.005283 0.016079 0.001329 0.006110 0.000382 0.011137 0.001264 -0.004811 -0.005504 0.000876 0.003885 0.009884 0.008091 0.005597 -0.013487 0.003403 -0.003514 0.000608 -0.014491 -0.001934 0.000573 0.003036 -0.002275 -0.001350 0.003978 0.000394 -0.002910 0.1573 -0.5498 0.8203 -0.0503 0.8251 0.5627 0.9863 0.1298 -0.1022 -0.1496 -0.0893 0.2389 -20.07 -11.985 32.055 -7.161 -4.276 11.438 -6.695 -3.998 10.692 1 C 13 -0.5158 0.6637 -0.5417 0.2625 0.7243 0.6375 0.8155 0.1867 -0.5478 -0.0356 0.0155 0.02 -4.774 2.084 2.69 -1.704 0.744 0.96 -1.593 0.695 0.897 2 C 13 0.5299 -0.24 0.8134 0.7482 -0.3193 -0.5816 0.3993 0.9168 0.0103 -0.0415 0.0171 0.0244 -5.573 2.292 3.281 -1.989 0.818 1.171 -1.859 0.765 1.094 3 C 13 0.5681 -0.455 0.6858 -0.1224 0.7773 0.6171 0.8138 0.4345 -0.3859 -0.5301 0.2534 0.2766 -71.131 34.009 37.121 -25.381 12.135 13.246 -23.727 11.344 12.382 4 C 13 0.2472 -0.62 0.7446 -0.1414 0.7372 0.6607 0.9586 0.2686 -0.0946 -0.01 0.0018 0.0083 -1.348 0.236 1.112 -0.481 0.084 0.397 -0.45 0.079 0.371 5 C 13 0.7088 -0.5838 0.3959 0.0028 0.5636 0.8261 0.7054 0.5844 -0.4011 -0.0643 0.0233 0.041 -8.629 3.123 5.506 -3.079 1.114 1.965 -2.878 1.042 1.837 6 C 13 0.3722 0.9182 -0.1357 0.4064 -0.0298 0.9132 0.8344 -0.3951 -0.3842 -0.005 3.0E-4 0.0047 -2.685 0.184 2.501 -0.958 0.066 0.892 -0.896 0.061 0.834 7 H 1 0.6812 -0.1264 0.7211 -0.117 0.9535 0.2777 0.7227 0.2735 -0.6348 -0.0692 0.0269 0.0422 -9.284 3.616 5.667 -3.313 1.29 2.022 -3.097 1.206 1.89 8 C 13 -0.4719 0.0942 0.8766 -0.6039 0.6899 -0.3992 0.6423 0.7178 0.2687 -0.0054 5.0E-4 0.005 -2.899 0.248 2.652 -1.035 0.088 0.946 -0.967 0.083 0.884 9 H 1 0.658 -0.4184 0.6261 -0.0973 0.7772 0.6217 0.7467 0.47 -0.4707 -0.0355 0.0138 0.0217 -4.757 1.846 2.911 -1.698 0.659 1.039 -1.587 0.616 0.971 10 C 13 0.0881 -0.6135 0.7847 -0.1626 0.7684 0.619 0.9828 0.1821 0.0321 -0.0022 4.0E-4 0.0019 -1.193 0.198 0.996 -0.426 0.07 0.355 -0.398 0.066 0.332 11 H 1 -0.5907 0.6525 0.4747 0.5189 -0.1433 0.8427 0.6179 0.7441 -0.254 -0.0102 0.0043 0.0059 -5.461 2.299 3.162 -1.949 0.82 1.128 -1.822 0.767 1.055 12 H 1 0.4832 0.7065 0.517 -0.5832 0.7002 -0.4118 -0.653 -0.1025 0.7504 -0.0104 0.0044 0.006 -5.527 2.331 3.196 -1.972 0.832 1.14 -1.844 0.777 1.066 13 H 1 0.9898 -0.0388 0.1372 -0.1338 -0.585 0.7999 -0.0492 0.8101 0.5842 -0.0048 0.0015 0.0033 -2.585 0.818 1.767 -0.922 0.292 0.631 -0.862 0.273 0.589 14 H 1 0.9838 0.1728 -0.047 0.0587 -0.063 0.9963 -0.1692 0.9829 0.0721 -0.1681 0.0703 0.0978 -22.552 9.432 13.12 -8.047 3.365 4.682 -7.523 3.146 4.376 15 C 13 -0.5666 0.7513 -0.3384 -0.3457 0.1561 0.9253 0.748 0.6412 0.1713 -0.0287 -0.0159 0.0446 -3.846 -2.137 5.983 -1.372 -0.763 2.135 -1.283 -0.713 1.996 16 C 13 0.8494 -0.5193 0.0945 -0.0868 0.0393 0.9955 0.5207 0.8537 0.0116 -0.2687 -0.266 0.5348 -36.063 -35.7 71.762 -12.868 -12.738 25.606 -12.029 -11.908 23.937 17 C 13 0.1404 -0.5597 0.8167 0.9802 -0.0375 -0.1942 0.1393 0.8278 0.5434 -0.0053 -0.0018 0.0071 -0.712 -0.238 0.95 -0.254 -0.085 0.339 -0.238 -0.079 0.317 18 C 13 -0.5497 0.7236 0.4175 0.4348 -0.1789 0.8826 0.7133 0.6667 -0.2163 -0.0308 -0.0196 0.0505 -4.136 -2.634 6.77 -1.476 -0.94 2.416 -1.38 -0.879 2.258 19 C 13 0.3759 0.8991 -0.2242 0.489 0.0131 0.8722 0.7872 -0.4375 -0.4347 -0.0077 -0.0021 0.0098 -4.125 -1.115 5.24 -1.472 -0.398 1.87 -1.376 -0.372 1.748 20 H 1 0.789 0.5896 0.1727 -0.6144 0.7591 0.2152 -0.0042 -0.2759 0.9612 -0.0051 -0.0038 0.0089 -2.74 -2.028 4.768 -0.978 -0.724 1.701 -0.914 -0.677 1.59 21 H 1 -0.3002 -0.2156 0.9292 0.7558 0.5405 0.3696 -0.5819 0.8133 7.0E-4 -0.0042 -0.0012 0.0054 -0.566 -0.162 0.728 -0.202 -0.058 0.26 -0.189 -0.054 0.243 22 C 13 0.8918 -0.079 0.4454 -0.3768 0.415 0.8281 0.2503 0.9064 -0.3404 -0.0207 -0.0136 0.0342 -2.775 -1.819 4.594 -0.99 -0.649 1.639 -0.926 -0.607 1.532 23 C 13 0.8478 -0.3327 -0.413 0.426 -0.0369 0.904 0.316 0.9423 -0.1105 -0.0087 0.0024 0.0063 -4.639 1.256 3.383 -1.655 0.448 1.207 -1.547 0.419 1.128 24 H 1 0.7205 -0.1003 -0.6861 0.5703 -0.4772 0.6686 0.3945 0.8731 0.2866 -0.0039 2.0E-4 0.0037 -2.078 0.125 1.953 -0.741 0.045 0.697 -0.693 0.042 0.651 25 H 1 -0.303 0.9302 -0.2072 0.9446 0.2643 -0.1948 0.1265 0.2548 0.9587 -0.0051 -0.0027 0.0078 -2.728 -1.445 4.174 -0.974 -0.516 1.489 -0.91 -0.482 1.392 26 H 1 0.3506 0.8911 0.288 -0.3848 -0.1433 0.9118 0.8538 -0.4305 0.2927 -0.006 -0.0037 0.0097 -3.196 -1.971 5.167 -1.14 -0.703 1.844 -1.066 -0.657 1.724 27 H 1 0.535 0.673 -0.5108 0.0852 0.5585 0.8251 0.8406 -0.4849 0.2414 -0.0045 -0.0041 0.0087 -2.425 -2.198 4.623 -0.865 -0.784 1.65 -0.809 -0.733 1.542 28 H 1 0.1101 -0.5289 0.8415 0.7624 0.5881 0.2699 0.6376 -0.6119 -0.468 -0.0048 -0.0036 0.0084 -2.562 -1.945 4.508 -0.914 -0.694 1.608 -0.855 -0.649 1.504 29 H 1 0.8948 0.1818 0.4078 -0.3798 -0.1706 0.9092 -0.2349 0.9684 0.0836 -0.0029 -0.0016 0.0045 -1.532 -0.847 2.379 -0.547 -0.302 0.849 -0.511 -0.283 0.794 30 H 1 -6.75816547e-01 -2.44464562e-01 6.14058596e-01 2.63802495e+02 3.29511619e+01 1.38843376e+02 -2.11348071e+01 -6.77030339e+00 1.29331005e+02 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 6 6 6 6 6 6 1 6 1 6 1 1 1 1 6 6 6 6 6 1 1 6 6 1 1 1 1 1 1 1 1 -0.035922006 -0.006941338 0.010551064 0.001835294 0.003862021 0.002838386 0.003167538 -0.003677216 -0.002934988 0.012748703 0.002725494 -0.002862756 0.001506173 -0.001404484 0.002014371 0.002155598 0.001433115 -0.003715358 -0.000779001 0.000971761 -0.000985062 0.001686367 0.004065434 -0.002327763 -0.000562439 0.000459359 -0.001356375 0.000165015 -0.000137350 -0.000064710 0.000898886 0.000027712 0.000009383 0.000225758 0.000118570 0.000692977 0.000462262 -0.000641785 0.000136805 -0.000252242 0.000480390 -0.000552525 0.035211955 0.003812860 -0.001851149 0.000859942 0.005282988 0.001407554 -0.023570802 -0.017852537 0.000526289 -0.000738507 0.000969429 -0.000543065 0.001090596 0.006139966 -0.001296653 -0.001030385 -0.000390312 0.000241719 0.000187552 0.000141308 -0.000171750 0.001873216 -0.000410186 -0.000441718 -0.000062308 0.000412049 0.000690992 -0.000794055 0.000285577 0.000156445 0.000018101 0.000047041 0.000019756 0.000361026 0.000188600 0.000079693 -0.000896236 -0.000441670 -0.000205394 -0.000157815 0.000249681 -0.000199628 -0.000034563 0.000094912 0.000094935 0.000223713 0.000145536 0.000057015 0.000122661 -0.000016925 -0.000008490 0.035922006 0.006526340 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.1760 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9323 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 93 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.62D-14 1.04D-09 XBig12= 2.89D+02 9.94D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.62D-14 1.04D-09 XBig12= 3.53D+01 5.96D-01. 93 vectors produced by pass 2 Test12= 2.62D-14 1.04D-09 XBig12= 1.16D+00 1.88D-01. 93 vectors produced by pass 3 Test12= 2.62D-14 1.04D-09 XBig12= 3.10D-02 2.31D-02. 93 vectors produced by pass 4 Test12= 2.62D-14 1.04D-09 XBig12= 4.90D-04 3.43D-03. 93 vectors produced by pass 5 Test12= 2.62D-14 1.04D-09 XBig12= 5.57D-06 1.96D-04. 93 vectors produced by pass 6 Test12= 2.62D-14 1.04D-09 XBig12= 5.29D-08 2.07D-05. 62 vectors produced by pass 7 Test12= 2.62D-14 1.04D-09 XBig12= 4.48D-10 1.84D-06. 17 vectors produced by pass 8 Test12= 2.62D-14 1.04D-09 XBig12= 3.72D-12 1.71D-07. 3 vectors produced by pass 9 Test12= 2.62D-14 1.04D-09 XBig12= 3.35D-14 1.69D-08. 1 vectors produced by pass 10 Test12= 2.62D-14 1.04D-09 XBig12= 5.11D-16 1.38D-09. InvSVY: IOpt=1 It= 1 EMax= 7.96D-15 Solved reduced A of dimension 734 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.1718 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9323 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 93 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.62D-14 1.04D-09 XBig12= 2.90D+02 9.80D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.62D-14 1.04D-09 XBig12= 3.57D+01 5.49D-01. 93 vectors produced by pass 2 Test12= 2.62D-14 1.04D-09 XBig12= 1.15D+00 1.96D-01. 93 vectors produced by pass 3 Test12= 2.62D-14 1.04D-09 XBig12= 3.07D-02 2.35D-02. 93 vectors produced by pass 4 Test12= 2.62D-14 1.04D-09 XBig12= 4.86D-04 3.53D-03. 93 vectors produced by pass 5 Test12= 2.62D-14 1.04D-09 XBig12= 5.55D-06 2.09D-04. 93 vectors produced by pass 6 Test12= 2.62D-14 1.04D-09 XBig12= 5.37D-08 1.84D-05. 62 vectors produced by pass 7 Test12= 2.62D-14 1.04D-09 XBig12= 4.65D-10 1.97D-06. 16 vectors produced by pass 8 Test12= 2.62D-14 1.04D-09 XBig12= 3.90D-12 1.70D-07. 3 vectors produced by pass 9 Test12= 2.62D-14 1.04D-09 XBig12= 3.46D-14 1.74D-08. 1 vectors produced by pass 10 Test12= 2.62D-14 1.04D-09 XBig12= 4.46D-16 1.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 733 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.1753 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9323 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 93 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.62D-14 1.04D-09 XBig12= 2.90D+02 9.81D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.62D-14 1.04D-09 XBig12= 3.57D+01 5.49D-01. 93 vectors produced by pass 2 Test12= 2.62D-14 1.04D-09 XBig12= 1.15D+00 1.97D-01. 93 vectors produced by pass 3 Test12= 2.62D-14 1.04D-09 XBig12= 3.08D-02 2.35D-02. 93 vectors produced by pass 4 Test12= 2.62D-14 1.04D-09 XBig12= 4.86D-04 3.51D-03. 93 vectors produced by pass 5 Test12= 2.62D-14 1.04D-09 XBig12= 5.55D-06 2.07D-04. 93 vectors produced by pass 6 Test12= 2.62D-14 1.04D-09 XBig12= 5.38D-08 1.84D-05. 62 vectors produced by pass 7 Test12= 2.62D-14 1.04D-09 XBig12= 4.66D-10 1.97D-06. 16 vectors produced by pass 8 Test12= 2.62D-14 1.04D-09 XBig12= 3.91D-12 1.70D-07. 3 vectors produced by pass 9 Test12= 2.62D-14 1.04D-09 XBig12= 3.47D-14 1.75D-08. 1 vectors produced by pass 10 Test12= 2.62D-14 1.04D-09 XBig12= 4.12D-16 1.24D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 733 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -580.112914979857 -580.165688518731 -0.052773538874 -580.231289988035 -0.065601469304 -580.237554358586 -0.006264370551 -580.239453966733 -0.001899608148 -580.240664508457 -0.001210541724 -580.241267844957 -0.000603336500 -580.241662891857 -0.000395046900 -580.242054404650 -0.000391512793 -580.242303125661 -0.000248721011 -580.242383882199 -0.000080756537 -580.242436981538 -0.000053099340 -580.242450063525 -0.000013081986 -580.242453801504 -0.000003737979 -580.242454228052 -0.000000426549 -580.242454309368 -0.000000081315 -580.242454320954 -0.000000011587 -580.242454323130 -0.000000002176 -580.242454323648 -0.000000000518 -580.242454323773 -0.000000000125 -580.242454323799 -0.000000000027 -580.242454323800 -0.000000000001 -580.242454324 22 0.1753 5.734096660405e+02 -3.313270661337e+03 1.173535448767e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221031602 LenY= 3220938136 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.1753 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9323 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 93 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.62D-14 1.04D-09 XBig12= 2.90D+02 9.81D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.62D-14 1.04D-09 XBig12= 3.57D+01 5.49D-01. 93 vectors produced by pass 2 Test12= 2.62D-14 1.04D-09 XBig12= 1.15D+00 1.97D-01. 93 vectors produced by pass 3 Test12= 2.62D-14 1.04D-09 XBig12= 3.08D-02 2.35D-02. 93 vectors produced by pass 4 Test12= 2.62D-14 1.04D-09 XBig12= 4.86D-04 3.51D-03. 93 vectors produced by pass 5 Test12= 2.62D-14 1.04D-09 XBig12= 5.55D-06 2.07D-04. 93 vectors produced by pass 6 Test12= 2.62D-14 1.04D-09 XBig12= 5.38D-08 1.84D-05. 62 vectors produced by pass 7 Test12= 2.62D-14 1.04D-09 XBig12= 4.66D-10 1.97D-06. 16 vectors produced by pass 8 Test12= 2.62D-14 1.04D-09 XBig12= 3.91D-12 1.70D-07. 3 vectors produced by pass 9 Test12= 2.62D-14 1.04D-09 XBig12= 3.47D-14 1.75D-08. 1 vectors produced by pass 10 Test12= 2.62D-14 1.04D-09 XBig12= 4.24D-16 1.23D-09. InvSVY: IOpt=1 It= 1 EMax= 6.29D-15 Solved reduced A of dimension 733 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.665 26.811 137.859 -16.960 -5.490 129.499 236.612 34.058 170.313 -17.782 -8.566 162.473 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 C C C C C C H C H C H H H H C C C C C H H C C H H H H H H H H 13 13 13 13 13 13 1 13 1 13 1 1 1 1 13 13 13 13 13 1 1 13 13 1 1 1 1 1 1 1 1 0.12693 -0.01665 -0.01887 -0.13992 -0.00014 0.00511 0.00173 0.00283 0.00145 -0.02646 -0.00073 0.00009 0.00030 -0.00345 0.01338 -0.00170 0.05843 0.00490 -0.00164 0.00218 -0.00014 -0.00900 0.01104 -0.00062 -0.00018 -0.00014 0.00252 0.00303 0.00029 -0.00008 -0.00010 71.34711 -9.35983 -10.60652 -78.64923 -0.08127 2.87399 3.85668 1.59170 3.25035 -14.87275 -1.63842 0.19574 0.67982 -7.70787 7.52262 -0.95395 32.84382 2.75556 -0.91977 4.86632 -0.31500 -5.05988 6.20654 -1.38578 -0.40439 -0.30878 5.62787 6.76293 0.63933 -0.16990 -0.22088 25.45842 -3.33982 -3.78467 -28.06400 -0.02900 1.02551 1.37616 0.56796 1.15981 -5.30697 -0.58463 0.06984 0.24258 -2.75036 2.68426 -0.34039 11.71949 0.98325 -0.32820 1.73642 -0.11240 -1.80549 2.21465 -0.49448 -0.14430 -0.11018 2.00817 2.41318 0.22813 -0.06062 -0.07882 23.79883 -3.12210 -3.53796 -26.23456 -0.02711 0.95866 1.28645 0.53093 1.08420 -4.96102 -0.54652 0.06529 0.22676 -2.57107 2.50928 -0.31820 10.95552 0.91916 -0.30680 1.62323 -0.10507 -1.68779 2.07028 -0.46225 -0.13489 -0.10300 1.87726 2.25587 0.21326 -0.05667 -0.07368 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 0.200581 0.006041 0.004211 0.016536 0.006400 -0.006358 0.000875 -0.005042 0.000036 -0.000861 0.001059 -0.000138 0.000886 -0.002668 -0.104657 0.005776 -0.020443 0.000019 0.004676 0.002472 -0.002179 0.000220 -0.009496 -0.002721 -0.000470 -0.001187 0.003132 0.002388 0.000514 -0.001196 -0.002222 -0.093108 -0.005341 0.008860 0.053064 -0.002493 -0.001247 -0.001102 0.015976 0.001315 0.003567 -0.000430 -0.000684 -0.001493 0.001533 0.057092 0.001590 0.159654 0.001220 0.003253 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-0.004412 0.002058 0.001141 0.000470 0.001335 0.001401 -0.001835 -0.000264 0.000187 0.014388 0.011366 0.008066 0.150744 0.003191 0.009858 0.000898 0.003720 0.000739 0.006906 0.000468 -0.002795 -0.003304 0.000547 0.001917 0.005629 -0.001184 0.002923 -0.008063 0.001879 -0.001641 0.000233 -0.007732 -0.001088 0.000230 0.001542 -0.001268 -0.000683 0.002120 0.000103 -0.001473 0.1075 -0.5689 0.8153 -0.0566 0.8152 0.5763 0.9926 0.1081 -0.0555 -0.12 -0.0853 0.2053 -16.106 -11.44 27.546 -5.747 -4.082 9.829 -5.372 -3.816 9.188 1 C 13 -0.4433 0.6832 -0.5802 0.2015 0.7067 0.6782 0.8734 0.1837 -0.451 -0.0213 0.0083 0.013 -2.858 1.119 1.739 -1.02 0.399 0.621 -0.953 0.373 0.58 2 C 13 0.4533 -0.312 0.835 0.6503 -0.5249 -0.5492 0.6096 0.7919 -0.035 -0.0226 0.0089 0.0137 -3.034 1.19 1.844 -1.083 0.425 0.658 -1.012 0.397 0.615 3 C 13 0.5589 -0.4654 0.6863 -0.0953 0.7861 0.6107 0.8237 0.4067 -0.3951 -0.3272 0.1542 0.173 -43.906 20.695 23.21 -15.667 7.385 8.282 -14.645 6.903 7.742 4 C 13 0.1165 -0.6328 0.7655 -0.1203 0.7561 0.6433 0.9859 0.167 -0.0119 -0.0066 -0.0 0.0067 -0.892 -0.004 0.896 -0.318 -0.001 0.32 -0.298 -0.001 0.299 5 C 13 0.7004 -0.5879 0.4047 0.0504 0.6063 0.7936 0.7119 0.5355 -0.4543 -0.0403 0.0139 0.0263 -5.402 1.866 3.536 -1.927 0.666 1.262 -1.802 0.622 1.179 6 C 13 0.5209 0.8424 -0.1382 0.394 -0.0936 0.9143 0.7573 -0.5307 -0.3806 -0.0027 -2.0E-4 0.0028 -1.428 -0.085 1.513 -0.51 -0.03 0.54 -0.476 -0.028 0.505 7 H 1 0.6739 -0.1442 0.7246 -0.1756 0.9214 0.3467 0.7176 0.3609 -0.5956 -0.0425 0.0158 0.0268 -5.707 2.114 3.594 -2.037 0.754 1.282 -1.904 0.705 1.199 8 C 13 -0.595 0.046 0.8024 -0.5307 0.7272 -0.4353 0.6036 0.6849 0.4083 -0.0028 -1.0E-4 0.0029 -1.508 -0.047 1.556 -0.538 -0.017 0.555 -0.503 -0.016 0.519 9 H 1 0.6402 -0.4329 0.6346 -0.0873 0.7798 0.62 0.7633 0.4523 -0.4614 -0.0214 0.0079 0.0135 -2.874 1.065 1.809 -1.026 0.38 0.646 -0.959 0.355 0.604 10 C 13 -0.0525 -0.6226 0.7808 -0.1288 0.7796 0.6129 0.9903 0.0684 0.1211 -0.001 -1.0E-4 0.0011 -0.541 -0.037 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6 1 1 6 6 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 1.00783 1.00783 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 196.12520 1069.18266 4234.06652 4443.56790 0.99994 -0.01048 0.00212 0.01043 0.99969 0.02264 -0.00235 -0.02261 0.99974 asymmetric 1 0.08101 0.02046 0.01949 1.68796 0.42624 0.40615 690605.4 52.33 103.87 117.71 210.41 256.50 278.74 307.37 477.97 594.98 654.33 820.38 843.13 860.21 885.07 941.94 958.92 1006.29 1070.70 1163.21 1188.93 1198.50 1208.06 1219.24 1235.96 1239.08 1258.59 1282.11 1305.41 1305.77 1314.93 1337.97 1361.05 1362.35 1401.44 1449.83 1453.95 1485.26 1512.33 1517.79 1524.17 1551.83 1553.58 1577.69 1581.00 1600.32 1655.28 1668.57 1675.53 1696.74 1698.77 1714.92 1722.17 1748.81 1768.60 1784.49 1789.62 1799.87 1816.19 1832.05 1837.86 1876.20 1918.69 1939.69 1949.55 1973.83 2105.82 2114.49 2128.09 2140.69 2172.58 4419.91 4421.49 4425.55 4429.31 4446.74 4486.33 4489.98 4494.95 4501.34 4507.28 4508.82 4519.87 4543.62 4572.21 4586.49 4607.28 0.263038 0.274274 0.275218 0.224937 -579.979417 -579.968180 -579.967236 -580.017517 172.110 47.151 105.826 0.000 0.000 0.000 0.889 2.981 41.726 0.889 2.981 31.376 170.332 41.190 32.724 1 0.594 1.982 5.448 2 0.598 1.967 4.093 3 0.600 1.962 3.847 4 0.617 1.907 2.721 5 0.629 1.869 2.346 6 0.635 1.849 2.192 7 0.644 1.820 2.012 8 0.714 1.611 1.249 9 0.777 1.441 0.914 10 0.813 1.350 0.781 11 0.926 1.096 0.504 12 0.943 1.062 0.474 13 0.956 1.036 0.453 14 0.975 1.000 0.424 0.334929e+18 17.524952 40.352694 0.193233e+04 3.286082 7.566484 0.100000e+01 0.000000 0.000000 0.107958e+09 8.033254 18.497251 0.160552e+07 6.205616 14.288960 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5052 -0.6466 1.6502 2.3253 -84.4456 -90.5087 -89.0920 -4.4544 2.4439 2.1574 3.5698 -2.4933 -1.0766 -4.4544 2.4439 2.1574 -3.8607 -0.1213 7.9236 1.7274 7.6009 2.3147 -9.5604 -4.6851 3.8151 0.9562 -2965.3573 -622.4096 -452.5381 -31.0450 10.5500 -20.8770 6.3935 9.7880 8.3861 -630.7076 -573.1390 -184.9580 3.9675 6.1929 -13.9588 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -580.2424543 0.175264 0. 0.005251 6.892E-9 1.11E-6 0.2630377 0.2742743 -579.96818 -579.9672358 -580.017517 C01 [X(C15H16)] -0.5916053 -0.260328 0.6474223 -0.4780431 -0.7865593 0.915444 -0.0648153 -0.1318299 0.0533487 0.2454992 0.0941366 -0.1551705 0.1342559 0.1475054 -0.0712782 0.1614243 0.31423 -0.1768588 -0.1073779 0.0938568 -0.1722496 0.2305975 0.1024307 -0.1920242 0.0953799 -0.1376283 0.2258272 -0.1902687 -0.075064 0.3119526 0.8663383 0.5261101 -0.4611794 -0.4628885 -0.416833 0.1647883 0.6814632 0.2941365 -0.4644659 0.0125818 -0.0060544 0.0153243 0.0321903 -0.0851463 0.0393154 -0.030547 0.0302386 -0.1047425 0.0728029 0.0096719 -0.1649289 -0.3434103 0.0434904 -0.0278088 -0.7149152 -0.1248944 0.4248056 0.0103791 -0.1210924 0.0182314 0.0434049 -0.1373914 -0.0396498 -0.0683692 -0.0328648 0.0829943 -0.0465699 0.1113479 -0.0413674 0.7745858 0.5235304 -0.1300739 0.1782043 -0.0706886 0.1213119 -0.0106258 0.0135126 0.1470065 0.0459505 0.0545832 -0.0604603 -0.0349304 -0.1148346 -0.1174925 -0.2018449 -0.0497907 0.0179609 -0.0718932 -0.0685393 -0.030035 0.0705985 -0.026996 -0.0369995 0.0251302 0.0726026 -0.1026939 0.0599373 0.0302973 0.069439 -0.081665 0.0694648 -0.0237637 0.0110399 0.0504914 0.086829 0.0629172 0.0386199 -0.0800008 0.1970033 -0.0598092 -0.1638667 0.0534464 -0.0604554 -0.0279893 -0.1758794 -0.2196399 -0.0249442 -0.0088368 -0.0263556 0.0536092 -0.2568633 -0.040261 0.0060303 0.0827854 0.103341 -0.0156085 -0.1372571 -0.0339988 0.0976031 -0.0040796 0.4097206 -0.6113797 -0.6064729 -0.1776446 -0.0256544 -0.0296874 -0.0403713 -0.0590786 0.4939435 0.1143766 -0.0339846 0.5319468 0.3057537 -0.071369 0.2490606 0.1280371 0.0378193 -1.7691742 -0.8817192 0.5293362 -1.1906988 -0.6478192 0.3788228 0.1163173 0.0505199 0.0293716 0.0145538 0.0288013 0.0147805 0.0502607 0.1249656 0.0050527 -0.033939 0.0258646 0.0476186 0.5707568 0.1046474 -0.0376503 0.5720285 0.3629519 -0.2357717 -0.2479541 -0.1374901 0.1805046 -0.073131 0.0751252 0.0757594 -0.0228826 -0.0892586 -0.0442089 -0.0625182 -0.0198203 0.0178749 0.1113912 0.0403409 -0.0405811 0.0809839 0.0636216 0.0694065 -0.0578594 0.0103678 -0.0221093 0.4085216 0.1093892 -0.0246031 -0.0080454 0.0093304 0.0401814 -0.1507783 -0.0037708 0.0839808 -0.0692825 -0.0383548 -0.0162274 0.0588073 0.1031816 0.0182156 0.0964027 0.0117161 0.0965193 -0.0359902 -0.1118845 0.0423006 -0.0031517 0.0222624 0.012317 0.0521438 0.0648924 0.020221 0.0248863 0.017479 -0.0290481 0.0069448 0.0202739 -0.0311714 -0.0363777 -0.0712682 -0.0887227 0.1228475 0.0470603 0.0202617 0.082997 0.0567941 -0.0845725 0.0420437 -0.005977 -0.0576024 -0.0714661 0.0873435 -0.0291023 -0.031105 -0.106315 0.0715531 0.0742256 0.0144968 0.0115373 -0.1717139 -0.0463559 -0.0446129 0.0282956 0.0531061 -0.0251626 -0.1020527 -0.0294618 0.0248178 0.002689 -0.0096541 0.025193 0.0528239 0.0283512 -0.0093659 0.1119067 0.0147083 -0.1061823 -0.0038379 0.0993236 0.0112816 0.1757245 -0.0770731 -0.0289703 0.0342462 -0.0664088 0.0493087 0.0264605 -0.0150988 0.0029114 -0.0181456 0.0364336 -0.006581 -0.0537811 0.0376377 -0.1194047 247.475526|27.333938|138.1310316|-16.7135077|-5.4906348|129.4161231 0.000000007 -0.000000248 0.000000690 -0.000000291 -0.000000863 0.000001691 -0.000000372 0.000000140 0.000000386 0.000000727 -0.000001249 0.000000381 -0.000000576 -0.000000572 0.000001571 0.000000331 -0.000001785 0.000001325 -0.000000672 -0.000000800 0.000002252 0.000000437 -0.000000900 0.000000298 -0.000000640 0.000000875 0.000000073 0.000000165 -0.000001335 0.000001571 -0.000001200 -0.000000024 0.000002230 0.000000734 -0.000002551 0.000001905 0.000000760 -0.000000888 -0.000000265 0.000000144 -0.000001701 0.000001915 -0.000000070 0.000000389 -0.000000264 0.000000147 -0.000000223 0.000000034 -0.000000348 0.000000822 -0.000000353 0.000000384 0.000000511 -0.000001465 -0.000000891 0.000001162 0.000000137 -0.000000088 -0.000000567 0.000000887 0.000000720 -0.000000726 -0.000000435 -0.000000071 0.000001253 -0.000001505 0.000000632 0.000000786 -0.000002110 0.000000931 -0.000000112 -0.000001555 0.000000075 0.000001149 -0.000001621 -0.000001179 0.000001884 -0.000000246 -0.000001239 0.000000994 0.000000996 0.000000088 0.000001192 -0.000001695 -0.000000514 0.000002077 -0.000001701 0.000000727 0.000001239 -0.000002911 0.000001141 0.000000073 -0.000002215 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;18;19;22;23;7;9;11;12;13;14;20;21;24;25;26;27;28;29;30;31/rA:31nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0H0H0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8626,-.0167,-.0404;1.7556,-1.258,-.2189;1.5954,.5736,1.1795;1.5756,.7726,-.9857;2.5863,-.6239,.9553;2.5707,-.4017,-1.2376;1.4637,-2.3152,-.2748;2.4122,1.4231,.1595;1.1694,.8621,2.1502;3.3937,.2199,-.0559;3.0234,-1.2086,1.7714;2.9975,-.7226,-2.1976;2.717,2.4745,.2485;4.4864,.3095,-.0508;-1.1482,-.1632,.0251;-1.6412,-1.0365,-1.1099;-2.563,-1.0448,.0562;-1.6331,1.2788,.0874;-1.5423,-1.1216,1.1344;-1.0363,-1.9357,-1.2946;-1.9678,-.5438,-2.0317;-3.7002,-.0553,.1361;-3.1171,1.2989,-.3292;-1.0077,1.9107,-.5604;-1.5044,1.6465,1.1179;-1.7992,-.6893,2.1085;-.9299,-2.0326,1.2101;-4.5606,-.366,-.4765;-4.0525,.0042,1.1777;-3.6651,2.1616,.0791;-3.1918,1.3766,-1.4251; Gaussian 16 GINC-N7003 ZW519 J-TS-cubene-fo-2_2_tight_redo ES64L-G16RevC.02 87 C1[X(C15H16)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 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 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;18;19;22;23;7;9;11;12;13;14;20;21;24;25;26;27;28;29;30;31/rA:31nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0H0H0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8626,-.0167,-.0404;1.7556,-1.258,-.2189;1.5954,.5736,1.1795;1.5756,.7726,-.9857;2.5863,-.6239,.9553;2.5707,-.4017,-1.2376;1.4637,-2.3152,-.2748;2.4122,1.4231,.1595;1.1694,.8621,2.1502;3.3937,.2199,-.0559;3.0234,-1.2086,1.7714;2.9975,-.7226,-2.1976;2.717,2.4745,.2485;4.4864,.3095,-.0508;-1.1482,-.1632,.0251;-1.6412,-1.0365,-1.1099;-2.563,-1.0448,.0563;-1.6331,1.2788,.0874;-1.5423,-1.1216,1.1344;-1.0363,-1.9357,-1.2946;-1.9678,-.5438,-2.0317;-3.7002,-.0553,.1361;-3.1171,1.2989,-.3292;-1.0077,1.9107,-.5604;-1.5044,1.6465,1.1179;-1.7992,-.6893,2.1085;-.9299,-2.0326,1.2101;-4.5606,-.366,-.4765;-4.0525,.0042,1.1777;-3.6651,2.1616,.0791;-3.1918,1.3766,-1.4251; J-TS-cubene-fo-2_2_tight_redo Redundant internal coordinates found in file. (old form). 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 12 12 12 12 12 12 1 12 1 12 1 1 1 1 12 12 12 12 12 1 1 12 12 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 0 1 0 1 1 1 1 0 0 0 0 0 1 1 0 0 1 1 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Structure from the checkpoint file: "/work/9502279.1.houk_pod_xgold.q/Gau-546.chk" 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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 8 8 10 15 15 15 15 16 16 16 17 17 18 18 18 19 19 22 22 22 23 23 2 3 4 15 5 6 7 5 8 9 6 8 10 11 10 12 10 13 14 16 17 18 19 17 20 21 19 22 23 24 25 26 27 23 28 29 30 31 1.5395 1.5407 1.423 2.0171 1.5719 1.5606 1.0982 1.5704 1.5586 1.0987 1.5597 1.5602 1.5448 1.095 1.5685 1.0985 1.5675 1.0984 1.0964 1.5145 1.6673 1.5226 1.518 1.4864 1.0994 1.095 1.4867 1.5095 1.5415 1.1001 1.1017 1.0963 1.1004 1.546 1.101 1.1011 1.1006 1.1012 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 2 2 2 3 3 4 1 1 1 5 5 6 1 1 1 5 5 8 1 1 6 2 2 2 3 3 10 2 2 2 4 4 10 3 3 3 4 4 10 5 5 5 6 6 8 1 1 1 1 16 16 17 18 15 15 17 17 20 15 16 16 19 15 15 15 23 23 24 15 15 17 17 26 17 17 17 23 23 28 18 18 18 22 22 30 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 15 15 15 15 15 15 15 15 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 3 4 15 4 15 15 5 6 7 6 7 7 5 8 9 8 9 9 6 8 8 3 10 11 10 11 11 4 10 12 10 12 12 4 10 13 10 13 13 6 8 14 8 14 14 16 17 18 19 18 19 18 19 20 21 20 21 21 22 19 22 22 23 24 25 24 25 25 26 27 26 27 27 23 28 29 28 29 29 22 30 31 30 31 31 97.1702 94.5655 121.56 94.3083 118.441 124.1493 83.9554 86.3416 128.901 89.4389 124.53 129.3321 83.9682 86.5538 128.0098 89.5136 124.8222 129.6685 90.535 90.7078 95.1834 94.6336 90.4378 123.5253 90.3828 123.549 124.8143 88.5378 89.9849 127.8141 85.106 127.5138 124.7719 88.4034 89.9835 127.8864 85.1194 127.4024 124.8995 90.1381 90.1201 124.2309 94.5393 123.9729 124.1025 110.0029 152.2388 104.4788 109.1711 118.2303 95.6882 103.2804 119.0313 114.7304 117.9393 117.9309 118.5581 112.9943 107.0784 98.2521 120.3301 120.8446 107.9334 109.8089 108.4959 112.3751 111.1518 107.0174 117.4679 115.3683 117.59 118.341 113.3206 105.9082 111.9853 109.0571 111.9896 110.977 106.9483 105.6827 112.9117 109.5857 112.7792 109.6146 106.2656 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 3 3 3 4 4 4 15 15 15 2 2 2 4 4 4 15 15 15 2 2 3 3 15 15 2 2 2 2 3 3 3 3 4 4 4 4 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 8 8 8 9 9 9 1 1 1 5 5 5 9 9 9 1 1 1 8 8 8 1 1 1 6 6 6 2 2 2 3 3 3 11 11 11 2 2 2 4 4 4 12 12 12 3 3 3 4 4 4 13 13 13 1 1 18 18 19 19 1 18 1 1 1 16 16 16 17 17 17 19 19 19 1 1 16 16 18 18 20 20 21 21 16 16 22 22 15 15 15 16 16 16 19 19 19 15 15 15 24 24 24 25 25 25 17 17 17 28 28 28 29 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 15 15 15 15 15 15 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 17 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 17 17 17 17 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 5 6 7 5 6 7 5 6 7 5 8 9 5 8 9 5 8 9 6 8 6 8 6 8 16 17 18 19 16 17 18 19 16 17 18 19 3 10 11 3 10 11 3 10 11 4 10 12 4 10 12 4 10 12 2 10 11 2 10 11 2 10 11 4 10 13 4 10 13 4 10 13 2 10 12 2 10 12 3 10 13 3 10 13 6 8 14 6 8 14 6 8 14 5 8 14 5 8 14 5 8 14 5 6 14 5 6 14 5 6 14 20 21 20 21 20 21 22 22 23 24 25 23 24 25 23 24 25 23 24 25 26 27 26 27 26 27 19 22 19 22 26 27 26 27 23 28 29 23 28 29 23 28 29 22 30 31 22 30 31 22 30 31 18 30 31 18 30 31 18 30 31 -4.0084 -93.8309 126.3067 90.9252 1.1027 -138.7597 -133.845 136.3325 -3.5299 4.0121 93.8867 -126.2434 -91.1475 -1.2729 138.597 135.9296 -134.1958 5.674 -1.1011 -96.2918 96.4601 1.2693 -134.6217 130.1876 -47.4013 5.432 -175.2731 56.3809 -167.3535 -114.5202 64.7748 -63.5713 74.5719 127.4053 -53.2998 178.3541 3.9144 -86.5051 139.8702 90.2948 -0.1247 -133.7493 -130.0068 139.5737 5.949 -1.0032 84.1016 -139.7032 -84.982 0.1228 136.3181 138.5621 -136.3332 -0.1379 -3.9114 86.5589 -139.852 -90.4973 -0.027 133.562 128.9947 -140.535 -6.9459 1.1581 -83.9598 139.5956 85.1446 0.0266 -136.4179 -137.5628 137.3193 0.8747 1.0832 -89.0269 139.986 91.8425 1.7324 -129.2547 -1.2517 88.8681 -140.0183 -91.8532 -1.7334 129.3802 0.124 94.6637 -132.526 -94.5127 0.0269 132.8372 132.8155 -132.6449 0.1654 -0.1249 -90.2564 132.7142 88.4088 -1.7226 -138.7521 -138.3872 131.4813 -5.5481 -0.0271 90.121 -132.9313 -88.4261 1.722 138.6697 138.4383 -131.4137 5.5341 41.6606 -95.3182 161.4908 24.512 -71.1359 151.8852 179.1182 -0.1804 161.3723 38.563 -78.0847 38.7147 -84.0946 159.2577 -18.9651 -141.7744 101.5779 -76.5399 160.6509 44.0032 95.6417 -42.1138 -150.8693 71.3753 -24.0745 -161.83 65.2962 -161.4619 -152.3364 -19.0946 151.9052 -65.9697 18.9886 161.1137 18.9873 141.3279 -100.5038 -42.3695 79.9711 -161.8606 80.5231 -157.1363 -38.9681 31.5844 155.3132 -86.4486 152.8106 -83.4606 34.7776 -87.2802 36.4486 154.6868 -31.0059 -154.8182 87.0077 -153.3438 82.8439 -35.3301 87.2158 -36.5964 -154.7705 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.10106 0.00097 0.00242 0.00585 0.00708 0.00880 0.01115 0.01277 0.01354 0.01409 0.01544 0.01671 0.01885 0.01915 0.01927 0.02149 0.02186 0.02398 0.02525 0.02616 0.02722 0.02822 0.02962 0.03039 0.03141 0.03343 0.03465 0.03634 0.03898 0.03943 0.04023 0.04346 0.04713 0.04897 0.05033 0.05240 0.05540 0.05656 0.05852 0.06184 0.06320 0.06504 0.07084 0.07316 0.07820 0.07853 0.08135 0.09453 0.10052 0.10247 0.10385 0.11834 0.13550 0.13570 0.14047 0.14414 0.14639 0.14791 0.16514 0.17947 0.18114 0.21663 0.23201 0.24093 0.24227 0.25839 0.26510 0.28426 0.28527 0.30016 0.32011 0.33770 0.33891 0.34029 0.34046 0.34242 0.34321 0.34383 0.34389 0.34434 0.34460 0.34592 0.34618 0.35135 0.35458 0.35475 0.35823 R4 R21 R3 D138 D115 1 -0.72381 0.31605 0.18823 0.10061 0.10033 D143 D129 D130 D131 D136 Angle between quadratic step and forces= 62.26 degrees. 1 2 0.00001820 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 2.90926 2.91141 2.68908 3.81185 2.97044 2.94909 2.07527 2.96761 2.94527 2.07615 2.94734 2.94839 2.91924 2.06916 2.96403 2.07588 2.96223 2.07566 2.07197 2.86208 3.15066 2.87731 2.86866 2.80896 2.07750 2.06932 2.80939 2.85260 2.91299 2.07880 2.08197 2.07164 2.07941 2.92160 2.08054 2.08082 2.07982 2.08105 1.69594 1.65048 2.12162 1.64599 2.06719 2.16681 1.46530 1.50694 2.24975 1.56100 2.17346 2.25727 1.46552 1.51065 2.23419 1.56231 2.17856 2.26314 1.58013 1.58315 1.66126 1.65167 1.57844 2.15592 1.57748 2.15634 2.17842 1.54528 1.57053 2.23078 1.48538 2.22554 2.17768 1.54293 1.57051 2.23204 1.48561 2.22359 2.17991 1.57321 1.57289 2.16824 1.65002 2.16373 2.16600 1.91991 2.65707 1.82350 1.90539 2.06351 1.67007 1.80258 2.07749 2.00242 2.05843 2.05828 2.06923 1.97212 1.86887 1.71482 2.10016 2.10914 1.88379 1.91653 1.89361 1.96132 1.93996 1.86781 2.05020 2.01356 2.05233 2.06544 1.97782 1.84845 1.95451 1.90341 1.95459 1.93691 1.86660 1.84451 1.97068 1.91263 1.96837 1.91314 1.85468 -0.06996 -1.63766 2.20447 1.58694 0.01925 -2.42181 -2.33604 2.37945 -0.06161 0.07002 1.63863 -2.20336 -1.59082 -0.02222 2.41897 2.37242 -2.34216 0.09903 -0.01922 -1.68061 1.68355 0.02215 -2.34959 2.27220 -0.82731 0.09481 -3.05909 0.98403 -2.92087 -1.99875 1.13053 -1.10953 1.30153 2.22364 -0.93026 3.11287 0.06832 -1.50980 2.44120 1.57594 -0.00218 -2.33437 -2.26905 2.43602 0.10383 -0.01751 1.46785 -2.43828 -1.48321 0.00214 2.37920 2.41836 -2.37946 -0.00241 -0.06827 1.51074 -2.44088 -1.57948 -0.00047 2.33110 2.25138 -2.45280 -0.12123 0.02021 -1.46538 2.43640 1.48605 0.00047 -2.38094 -2.40092 2.39667 0.01527 0.01890 -1.55381 2.44322 1.60295 0.03024 -2.25592 -0.02185 1.55104 -2.44378 -1.60314 -0.03025 2.25811 0.00216 1.65219 -2.31302 -1.64956 0.00047 2.31845 2.31807 -2.31509 0.00289 -0.00218 -1.57527 2.31630 1.54303 -0.03007 -2.42168 -2.41531 2.29478 -0.09683 -0.00047 1.57291 -2.32009 -1.54333 0.03005 2.42024 2.41620 -2.29360 0.09659 0.72712 -1.66362 2.81855 0.42781 -1.24156 2.65090 3.12620 -0.00315 2.81648 0.67305 -1.36283 0.67570 -1.46773 2.77957 -0.33100 -2.47443 1.77287 -1.33587 2.80389 0.76800 1.66926 -0.73502 -2.63317 1.24573 -0.42018 -2.82447 1.13963 -2.81804 -2.65877 -0.33326 2.65125 -1.15139 0.33141 2.81196 0.33139 2.46664 -1.75412 -0.73949 1.39576 -2.82500 1.40539 -2.74255 -0.68012 0.55125 2.71073 -1.50881 2.66705 -1.45666 0.60698 -1.52333 0.63615 2.69979 -0.54116 -2.70209 1.51857 -2.67635 1.44590 -0.61663 1.52220 -0.63873 -2.70125 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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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0.00003 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 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.90926 2.91141 2.68908 3.81185 2.97044 2.94909 2.07527 2.96762 2.94527 2.07615 2.94734 2.94839 2.91924 2.06916 2.96403 2.07588 2.96223 2.07566 2.07197 2.86208 3.15066 2.87731 2.86866 2.80896 2.07750 2.06932 2.80939 2.85260 2.91299 2.07880 2.08197 2.07164 2.07941 2.92160 2.08054 2.08082 2.07982 2.08105 1.69594 1.65048 2.12162 1.64599 2.06719 2.16681 1.46530 1.50694 2.24975 1.56100 2.17346 2.25727 1.46552 1.51065 2.23419 1.56231 2.17856 2.26314 1.58013 1.58315 1.66126 1.65167 1.57844 2.15592 1.57748 2.15634 2.17842 1.54528 1.57053 2.23078 1.48538 2.22554 2.17768 1.54293 1.57051 2.23204 1.48561 2.22359 2.17991 1.57321 1.57289 2.16824 1.65002 2.16373 2.16600 1.91991 2.65706 1.82350 1.90539 2.06351 1.67007 1.80258 2.07749 2.00242 2.05843 2.05828 2.06923 1.97212 1.86887 1.71482 2.10016 2.10914 1.88379 1.91653 1.89361 1.96132 1.93996 1.86781 2.05020 2.01356 2.05233 2.06544 1.97782 1.84845 1.95451 1.90341 1.95459 1.93691 1.86660 1.84451 1.97068 1.91263 1.96837 1.91314 1.85469 -0.06996 -1.63766 2.20447 1.58694 0.01925 -2.42181 -2.33604 2.37944 -0.06161 0.07002 1.63863 -2.20336 -1.59082 -0.02222 2.41897 2.37242 -2.34216 0.09903 -0.01922 -1.68061 1.68355 0.02215 -2.34959 2.27221 -0.82727 0.09484 -3.05905 0.98407 -2.92083 -1.99872 1.13057 -1.10949 1.30156 2.22367 -0.93023 3.11290 0.06832 -1.50980 2.44120 1.57594 -0.00218 -2.33437 -2.26905 2.43602 0.10383 -0.01751 1.46785 -2.43828 -1.48321 0.00214 2.37920 2.41836 -2.37946 -0.00241 -0.06827 1.51074 -2.44088 -1.57948 -0.00047 2.33110 2.25138 -2.45280 -0.12123 0.02021 -1.46538 2.43640 1.48605 0.00047 -2.38094 -2.40092 2.39667 0.01527 0.01890 -1.55381 2.44322 1.60295 0.03024 -2.25592 -0.02185 1.55104 -2.44378 -1.60314 -0.03025 2.25811 0.00216 1.65219 -2.31302 -1.64956 0.00047 2.31845 2.31807 -2.31509 0.00289 -0.00218 -1.57527 2.31630 1.54303 -0.03007 -2.42168 -2.41531 2.29478 -0.09683 -0.00047 1.57291 -2.32009 -1.54333 0.03005 2.42024 2.41620 -2.29360 0.09659 0.72711 -1.66362 2.81855 0.42781 -1.24156 2.65090 3.12620 -0.00315 2.81648 0.67305 -1.36284 0.67570 -1.46773 2.77957 -0.33101 -2.47443 1.77287 -1.33587 2.80389 0.76800 1.66926 -0.73502 -2.63317 1.24573 -0.42018 -2.82447 1.13963 -2.81804 -2.65877 -0.33326 2.65125 -1.15139 0.33141 2.81196 0.33139 2.46664 -1.75412 -0.73949 1.39576 -2.82500 1.40539 -2.74255 -0.68012 0.55125 2.71073 -1.50881 2.66705 -1.45666 0.60699 -1.52332 0.63615 2.69980 -0.54116 -2.70209 1.51857 -2.67636 1.44590 -0.61663 1.52220 -0.63873 -2.70126 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000088 0.000018 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -1.225533e-11 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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 8 8 10 15 15 15 15 16 16 16 17 17 18 18 18 19 19 22 22 22 23 23 2 3 4 15 5 6 7 5 8 9 6 8 10 11 10 12 10 13 14 16 17 18 19 17 20 21 19 22 23 24 25 26 27 23 28 29 30 31 1.5395 1.5407 1.423 2.0171 1.5719 1.5606 1.0982 1.5704 1.5586 1.0987 1.5597 1.5602 1.5448 1.095 1.5685 1.0985 1.5675 1.0984 1.0964 1.5145 1.6673 1.5226 1.518 1.4864 1.0994 1.095 1.4867 1.5095 1.5415 1.1001 1.1017 1.0963 1.1004 1.546 1.101 1.1011 1.1006 1.1012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 2 2 2 3 3 4 1 1 1 5 5 6 1 1 1 5 5 8 1 1 6 2 2 2 3 3 10 2 2 2 4 4 10 3 3 3 4 4 10 5 5 5 6 6 8 1 1 1 1 16 16 17 18 15 15 17 17 20 15 16 16 19 15 15 15 23 23 24 15 15 17 17 26 17 17 17 23 23 28 18 18 18 22 22 30 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 15 15 15 15 15 15 15 15 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 3 4 15 4 15 15 5 6 7 6 7 7 5 8 9 8 9 9 6 8 8 3 10 11 10 11 11 4 10 12 10 12 12 4 10 13 10 13 13 6 8 14 8 14 14 16 17 18 19 18 19 18 19 20 21 20 21 21 22 19 22 22 23 24 25 24 25 25 26 27 26 27 27 23 28 29 28 29 29 22 30 31 30 31 31 97.1702 94.5655 121.56 94.3083 118.441 124.1493 83.9554 86.3416 128.901 89.4389 124.53 129.3321 83.9682 86.5538 128.0098 89.5136 124.8222 129.6685 90.535 90.7078 95.1834 94.6336 90.4378 123.5253 90.3828 123.549 124.8143 88.5378 89.9849 127.8141 85.106 127.5138 124.7719 88.4034 89.9835 127.8864 85.1194 127.4024 124.8995 90.1381 90.1201 124.2309 94.5393 123.9729 124.1025 110.0029 152.2388 104.4788 109.1711 118.2303 95.6882 103.2804 119.0313 114.7304 117.9393 117.9309 118.5581 112.9943 107.0784 98.2521 120.3301 120.8446 107.9334 109.8089 108.4959 112.3751 111.1518 107.0174 117.4679 115.3683 117.59 118.341 113.3206 105.9082 111.9853 109.0571 111.9896 110.977 106.9483 105.6827 112.9117 109.5857 112.7792 109.6146 106.2656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 3 3 3 4 4 4 15 15 15 2 2 2 4 4 4 15 15 15 2 2 3 3 15 15 2 2 2 2 3 3 3 3 4 4 4 4 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 8 8 8 9 9 9 1 1 1 5 5 5 9 9 9 1 1 1 8 8 8 1 1 1 6 6 6 2 2 2 3 3 3 11 11 11 2 2 2 4 4 4 12 12 12 3 3 3 4 4 4 13 13 13 1 1 18 18 19 19 1 18 1 1 1 16 16 16 17 17 17 19 19 19 1 1 16 16 18 18 20 20 21 21 16 16 22 22 15 15 15 16 16 16 19 19 19 15 15 15 24 24 24 25 25 25 17 17 17 28 28 28 29 29 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 22 22 22 22 22 22 22 22 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 15 15 15 15 15 15 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 17 17 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 17 17 17 17 19 19 19 19 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 23 5 6 7 5 6 7 5 6 7 5 8 9 5 8 9 5 8 9 6 8 6 8 6 8 16 17 18 19 16 17 18 19 16 17 18 19 3 10 11 3 10 11 3 10 11 4 10 12 4 10 12 4 10 12 2 10 11 2 10 11 2 10 11 4 10 13 4 10 13 4 10 13 2 10 12 2 10 12 3 10 13 3 10 13 6 8 14 6 8 14 6 8 14 5 8 14 5 8 14 5 8 14 5 6 14 5 6 14 5 6 14 20 21 20 21 20 21 22 22 23 24 25 23 24 25 23 24 25 23 24 25 26 27 26 27 26 27 19 22 19 22 26 27 26 27 23 28 29 23 28 29 23 28 29 22 30 31 22 30 31 22 30 31 18 30 31 18 30 31 18 30 -4.0084 -93.8309 126.3067 90.9252 1.1027 -138.7597 -133.845 136.3325 -3.5299 4.0121 93.8867 -126.2434 -91.1475 -1.2729 138.597 135.9296 -134.1958 5.674 -1.1011 -96.2918 96.4601 1.2693 -134.6217 130.1876 -47.4013 5.432 -175.2731 56.3809 -167.3535 -114.5202 64.7748 -63.5713 74.5719 127.4053 -53.2998 178.3541 3.9144 -86.5051 139.8702 90.2948 -0.1247 -133.7493 -130.0068 139.5737 5.949 -1.0032 84.1016 -139.7032 -84.982 0.1228 136.3181 138.5621 -136.3332 -0.1379 -3.9114 86.5589 -139.852 -90.4973 -0.027 133.562 128.9947 -140.535 -6.9459 1.1581 -83.9598 139.5956 85.1446 0.0266 -136.4179 -137.5628 137.3193 0.8747 1.0832 -89.0269 139.986 91.8425 1.7324 -129.2547 -1.2517 88.8681 -140.0183 -91.8532 -1.7334 129.3802 0.124 94.6637 -132.526 -94.5127 0.0269 132.8372 132.8155 -132.6449 0.1654 -0.1249 -90.2564 132.7142 88.4088 -1.7226 -138.7521 -138.3872 131.4813 -5.5481 -0.0271 90.121 -132.9313 -88.4261 1.722 138.6697 138.4383 -131.4137 5.5341 41.6606 -95.3182 161.4908 24.512 -71.1359 151.8852 179.1182 -0.1804 161.3723 38.563 -78.0847 38.7147 -84.0946 159.2577 -18.9651 -141.7744 101.5779 -76.5399 160.6509 44.0032 95.6417 -42.1138 -150.8693 71.3753 -24.0745 -161.83 65.2962 -161.4619 -152.3364 -19.0946 151.9052 -65.9697 18.9886 161.1137 18.9873 141.3279 -100.5038 -42.3695 79.9711 -161.8606 80.5231 -157.1363 -38.9681 31.5844 155.3132 -86.4486 152.8106 -83.4606 34.7776 -87.2802 36.4486 154.6868 -31.0059 -154.8182 87.0077 -153.3438 82.8439 -35.3301 87.2158 -36.5964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 305 A 290 A 290 487 305 53 53 986.1089625062 31 31 31 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0258702999 0.000000 1.539512 0.000000 1.540654 2.309937 0.000000 1.423002 2.178024 2.174382 0.000000 2.081174 1.571892 1.570394 2.595975 0.000000 2.121071 1.560592 2.782889 1.559666 2.204142 0.000000 2.387365 1.098186 3.236902 3.170586 2.373571 2.411213 0.000000 2.124637 2.786114 1.558572 1.560223 2.203119 2.303595 3.881105 0.000000 2.380189 3.232793 1.098652 3.163373 2.375626 3.877861 4.007813 2.412944 0.000000 2.542169 2.212315 2.210189 2.115497 1.544793 1.568496 3.193711 1.567544 3.197896 0.000000 3.061418 2.360290 2.359160 3.690883 1.094954 3.147999 2.800733 3.146019 2.805060 2.348766 0.000000 3.115975 2.396724 3.879476 2.392892 3.181083 1.098510 2.930195 3.240673 4.975567 2.373226 3.998691 0.000000 3.119065 3.882632 2.395454 2.392206 3.180726 3.240792 4.978610 1.098395 2.934519 2.373575 3.997304 4.035324 0.000000 3.638517 3.153281 3.153006 3.092126 2.343963 2.363127 4.009554 2.363613 4.019028 1.096441 2.786713 2.809056 2.812090 0.000000 2.017142 3.112820 3.066367 3.052278 3.876027 3.934578 3.397485 3.900042 3.307337 4.558683 4.641555 4.737025 4.684762 5.654901 0.000000 2.907369 3.518689 4.278932 3.692734 4.723036 4.261385 3.460240 4.908222 4.704510 5.295261 5.485431 4.774852 5.759039 6.362521 1.514548 0.000000 3.577791 4.332509 4.601371 4.638560 5.244046 5.333067 4.235275 5.554525 4.685215 6.090436 5.845985 6.008479 6.348245 7.179098 1.667257 1.486437 0.000000 2.814780 4.244051 3.480384 3.421049 4.709200 4.717115 4.757949 4.048491 3.504686 5.139070 5.541246 5.537933 4.514312 6.197350 1.522608 2.606493 2.502877 0.000000 2.895580 3.567311 3.566592 4.219485 4.162300 4.802181 3.527975 4.802434 3.509963 5.251666 4.610680 5.645417 5.644293 6.308583 1.518028 2.248114 1.486664 2.620323 0.000000 2.976773 3.067721 4.398095 3.775233 4.461595 3.920045 2.726559 5.028659 4.955718 5.079948 5.139053 4.307960 5.993202 6.090051 2.212598 1.099364 2.224629 3.549439 2.611279 0.000000 3.500566 4.202327 4.925085 3.922070 5.446827 4.609578 4.242597 5.277660 5.413586 5.764740 6.310070 4.971217 6.021364 6.805052 2.246570 1.095035 2.228193 2.815040 3.246444 1.829820 0.000000 4.566326 5.597978 5.433883 5.456895 6.365045 6.428869 5.651689 6.288624 5.348913 7.101767 7.014992 7.123881 6.898726 8.196853 2.556695 2.598915 1.509532 2.460658 2.605778 3.560709 2.817688 0.000000 4.201422 5.503863 5.000964 4.767546 6.154305 6.005646 5.835096 5.552209 4.971139 6.605214 6.957373 6.705605 5.979324 7.672669 2.477883 2.870791 2.438915 1.541488 3.237401 3.965328 2.759550 1.546043 0.000000 2.735554 4.218179 3.404582 2.854771 4.651705 4.313998 4.903872 3.528683 3.631368 4.741875 5.605070 5.065183 3.852991 5.745341 2.159556 3.064165 3.396161 1.100054 3.514671 3.915922 3.018472 3.405823 2.208464 0.000000 3.116252 4.566303 3.280864 3.830903 4.681403 5.133256 5.142493 4.038389 2.971610 5.234941 5.392581 6.072287 4.388832 6.248539 2.143940 3.490045 3.080713 1.101731 2.768421 4.344139 3.864279 2.946424 2.194454 1.770119 0.000000 3.486495 4.286811 3.739174 4.806339 4.535077 5.511366 4.355533 5.098698 3.349794 5.698900 4.862171 6.446085 5.819395 6.720858 2.245307 3.240960 2.218469 2.825909 1.096265 3.703604 4.146252 2.811765 3.410575 3.809152 2.554259 0.000000 2.973312 3.138996 3.629089 4.355238 3.796400 4.572150 2.830852 4.920852 3.697320 5.036819 4.077024 5.362095 5.876957 6.034221 2.224087 2.623088 2.230286 3.566550 1.100378 2.508760 3.715241 3.569015 4.272267 4.323260 3.724924 1.835136 0.000000 5.451889 6.384036 6.443704 6.261692 7.293456 7.171860 6.335023 7.226664 6.421885 7.986905 7.954848 7.759755 7.845845 9.082198 3.455060 3.061608 2.176051 3.404901 3.503760 3.943823 3.028732 1.100974 2.208415 4.220585 3.991546 3.796339 4.336427 0.000000 5.063785 6.105459 5.676497 6.078307 6.672111 7.061450 6.157721 6.696379 5.380498 7.550704 7.203536 7.849972 7.265752 8.632221 3.129127 3.482797 2.139296 2.943883 2.751428 4.355700 3.866061 1.101120 2.195812 3.990750 3.032032 2.534689 3.728349 1.769577 0.000000 5.025844 6.416067 5.604042 5.525220 6.899742 6.869412 6.817019 6.122501 5.417614 7.322181 7.678378 7.608648 6.391971 8.360278 3.426754 3.967029 3.390594 2.215505 4.049609 5.058166 3.828290 2.217922 1.100593 2.744733 2.452103 3.965809 5.133451 2.738480 2.451781 0.000000 4.505217 5.733476 5.508760 4.825615 6.561634 6.033568 6.051994 5.823932 5.662888 6.825077 7.451821 6.581089 6.238665 7.872940 2.941205 2.885550 2.907374 2.174173 3.938668 3.954002 2.356721 2.178548 1.101246 2.409059 3.063887 4.323651 4.866566 2.410348 3.065691 1.761534 0.000000 C15H16 C1 1 C1 1 C1 1 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 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;18;19;22;23;7;9;11;12;13;14;20;21;24;25;26;27;28;29;30;31/rA:31nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0H0H0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.857,-.0203,-.0417;1.745,-1.266,-.2137;1.5928,.574,1.1744;1.5725,.7609,-.9918;2.5789,-.6286,.9564;2.5628,-.4186,-1.2377;1.449,-2.3224,-.2635;2.4123,1.4145,.1492;1.1686,.8696,2.1438;3.389,.2064,-.06;3.0143,-1.2104,1.7755;2.9878,-.7466,-2.1961;2.7212,2.4653,.2322;4.4821,.2918,-.0561;-1.1543,-.1586,.0259;-1.6515,-1.0363,-1.1039;-2.5725,-1.0345,.0628;-1.6336,1.2855,.0804;-1.5514,-1.1092,1.1408;-1.0502,-1.9389,-1.2839;-1.9766,-.5476,-2.0283;-3.7058,-.0402,.1378;-3.1177,1.3091,-.3354;-1.0061,1.9114,-.5713;-1.5029,1.6586,1.1088;-1.8061,-.6704,2.1127;-.9425,-2.0222,1.2212;-4.5678,-.3509,-.4725;-4.0572,.0266,1.1792;-3.6621,2.1762,.0684;-3.1929,1.3809,-1.4317; 1.6879634 0.4262430 0.4061469 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 305 305 305 305 305 MxSgAt= 31 MxSgA2= 31. 1 open 1 1 1 -580.242454323800 -580.242454324 1 0.1753 5.734096660830e+02 -3.313270660599e+03 1.173535447986e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221031602 LenY= 3220938136 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 0.1753 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9323 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 93 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.62D-14 1.04D-09 XBig12= 2.90D+02 9.81D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.62D-14 1.04D-09 XBig12= 3.57D+01 5.49D-01. 93 vectors produced by pass 2 Test12= 2.62D-14 1.04D-09 XBig12= 1.15D+00 1.97D-01. 93 vectors produced by pass 3 Test12= 2.62D-14 1.04D-09 XBig12= 3.08D-02 2.35D-02. 93 vectors produced by pass 4 Test12= 2.62D-14 1.04D-09 XBig12= 4.86D-04 3.51D-03. 93 vectors produced by pass 5 Test12= 2.62D-14 1.04D-09 XBig12= 5.55D-06 2.07D-04. 93 vectors produced by pass 6 Test12= 2.62D-14 1.04D-09 XBig12= 5.38D-08 1.84D-05. 62 vectors produced by pass 7 Test12= 2.62D-14 1.04D-09 XBig12= 4.66D-10 1.97D-06. 16 vectors produced by pass 8 Test12= 2.62D-14 1.04D-09 XBig12= 3.91D-12 1.70D-07. 3 vectors produced by pass 9 Test12= 2.62D-14 1.04D-09 XBig12= 3.47D-14 1.75D-08. 1 vectors produced by pass 10 Test12= 2.62D-14 1.04D-09 XBig12= 4.23D-16 1.23D-09. InvSVY: IOpt=1 It= 1 EMax= 9.33D-15 Solved reduced A of dimension 733 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.665 26.810 137.859 -16.960 -5.490 129.499 236.612 34.058 170.313 -17.782 -8.566 162.473 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 C C C C C C H C H C H H H H C C C C C H H C C H H H H H H H H 13 13 13 13 13 13 1 13 1 13 1 1 1 1 13 13 13 13 13 1 1 13 13 1 1 1 1 1 1 1 1 0.12693 -0.01665 -0.01887 -0.13992 -0.00014 0.00511 0.00173 0.00283 0.00145 -0.02646 -0.00073 0.00009 0.00030 -0.00345 0.01338 -0.00170 0.05843 0.00490 -0.00164 0.00218 -0.00014 -0.00900 0.01104 -0.00062 -0.00018 -0.00014 0.00252 0.00303 0.00029 -0.00008 -0.00010 71.34716 -9.35984 -10.60653 -78.64919 -0.08125 2.87395 3.85668 1.59166 3.25035 -14.87271 -1.63842 0.19574 0.67983 -7.70788 7.52269 -0.95401 32.84390 2.75555 -0.91983 4.86634 -0.31498 -5.05990 6.20655 -1.38577 -0.40438 -0.30875 5.62789 6.76294 0.63934 -0.16990 -0.22089 25.45844 -3.33982 -3.78468 -28.06399 -0.02899 1.02550 1.37616 0.56795 1.15981 -5.30695 -0.58463 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -580.2424543 0.175264 0. 0.005251 1.529E-9 1.11E-6 0.2630377 0.2742743 -579.96818 -579.9672358 -580.017517 2.6775316,-1.8973819,-0.7801497,-3.3052598,1.7942798,1.6028752 C01 [X(C15H16)] -0.5916057 -0.2603279 0.6474225 -0.478035 -0.7865554 0.9154409 -0.0648133 -0.1318289 0.0533479 0.2454968 0.0941354 -0.1551694 0.1342554 0.1475053 -0.0712781 0.1614234 0.3142295 -0.1768585 -0.1073787 0.0938563 -0.1722494 0.2305969 0.1024304 -0.192024 0.0953808 -0.1376277 0.2258269 -0.1902681 -0.0750636 0.3119524 0.8663354 0.5261087 -0.4611782 -0.4628896 -0.4168334 0.1647887 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