Gaussian 16 GINC-N6012 ZW519 H-TS-cyclohexyne-fo_tight_redo ES64L-G16RevC.02 19-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 25 25 40 40 224 (5D, 7F) def2SVP 69 69 69 C1[X(C11H14)] C1[X(C11H14)] C1[X(C11H14)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 132.1177 0 1 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;5;6;9;10;11;12;13;14;20;21;22;23;24;25/rA:25nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4895,.1455,.0392;.9519,-1.261,-.0591;1.1122,1.2255,.0977;2.4675,-1.2029,.2673;.432,-1.9388,.6381;.7765,-1.6554,-1.0757;2.5966,1.3665,.1114;3.184,.0067,-.3525;2.5848,-1.1628,1.3638;2.9498,-2.1347,-.0685;2.9652,2.1826,-.5305;2.9337,1.6076,1.1343;3.1019,-.0531,-1.4515;4.2595,-.038,-.1142;-1.5609,.0858,-.0092;-2.3443,-.4054,1.1952;-2.4152,1.3094,-.2316;-2.3109,-.7804,-1.007;-3.1576,.0007,-.0194;-2.3724,.2528,2.0689;-2.2872,-1.4731,1.4305;-2.4377,2.0472,.5763;-2.4159,1.7376,-1.2386;-2.3144,-.4495,-2.0503;-2.2516,-1.8655,-.8737; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9544751.1.houk_pod_xgold.q/Gau-6313.inp" -scrdir="/work/9544751.1.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 H-TS-cyclohexyne-fo_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 12 12 12 12 1 1 12 12 1 1 1 1 1 1 12 12 12 12 12 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 1 1 1 1 1 1 0 0 0 0 0 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 (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 1 1 1 2 2 2 3 4 4 4 7 7 7 8 8 15 15 15 15 16 16 16 17 17 17 18 18 18 2 3 15 4 5 6 7 8 9 10 8 11 12 13 14 16 17 18 19 19 20 21 19 22 23 19 24 25 1.4839 1.248 2.0518 1.5514 1.1026 1.1044 1.4912 1.5365 1.1035 1.1017 1.5521 1.1018 1.1037 1.1037 1.1025 1.5184 1.5088 1.5194 1.599 1.5171 1.0943 1.0948 1.5195 1.0943 1.0943 1.5174 1.0945 1.0948 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 3 3 3 8 8 11 4 4 4 7 7 13 1 1 1 16 16 17 15 15 19 19 20 15 15 19 19 22 15 15 19 19 24 16 16 17 1 1 1 2 2 2 2 2 2 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 16 16 16 16 16 17 17 17 17 17 18 18 18 18 18 19 19 19 3 15 15 4 5 6 5 6 6 7 8 9 10 9 10 10 8 11 12 11 12 12 7 13 14 13 14 14 16 17 18 17 18 18 20 21 20 21 21 22 23 22 23 23 24 25 24 25 25 17 18 18 131.9053 106.3965 121.6584 104.7709 113.1927 110.4885 110.5254 111.2336 106.7166 125.3728 113.5892 108.3214 109.3812 108.8226 109.7984 106.6855 106.9281 113.4293 109.4624 110.3782 110.6611 106.0211 113.1194 108.9273 109.6195 108.4765 109.8804 106.5975 120.4134 123.0742 121.6903 94.9996 94.6926 94.9392 116.8757 117.328 117.6784 117.4559 114.5993 116.7153 116.958 117.8757 117.7248 114.5545 117.0722 117.277 117.5759 117.4612 114.5839 94.6121 94.8265 94.5814 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A53 A54 1 1 15 15 19 19 20 20 -1 -2 179.1493 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.5697 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 3 3 3 15 15 15 2 15 2 2 2 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 2 2 2 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 1 1 17 17 18 18 1 1 16 16 18 18 1 1 16 16 17 17 20 20 21 21 22 22 23 23 24 24 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 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 18 18 18 18 2 2 2 2 2 2 3 3 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 4 5 6 4 5 6 7 7 16 17 18 16 17 18 8 9 10 8 9 10 8 9 10 8 11 12 7 13 14 7 13 14 7 13 14 4 13 14 4 13 14 4 13 14 20 21 20 21 20 21 22 23 22 23 22 23 24 25 24 25 24 25 17 18 17 18 16 18 16 18 16 17 16 17 13.426 133.9205 -106.4658 -168.9055 -48.4111 71.2026 -1.432 -178.804 73.41 -166.3988 -44.8772 -108.6285 11.5627 133.0843 -40.2632 80.7645 -163.316 -162.5127 -41.485 74.4345 79.1296 -159.8427 -43.9232 15.4518 137.3618 -104.4639 59.2391 -61.4705 -177.7545 -61.5071 177.7834 61.4993 -177.9373 61.3532 -54.9309 -42.4447 78.5205 -165.3065 -166.2541 -45.2889 70.8841 76.6982 -162.3367 -46.1636 71.8595 -70.0644 -61.4998 156.5763 -156.8877 61.1883 -69.5223 71.5469 62.0378 -156.8931 157.2007 -61.7302 -72.9467 69.1657 156.691 -61.1966 61.2477 -156.64 60.7505 155.7549 -155.9027 -60.8983 -60.2528 -155.4823 155.7423 60.5128 -155.9857 -60.9532 60.8496 155.8822 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 235 A 224 A 373 235 576.1225284242 25 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 2 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.09867 0.00030 0.00331 0.00368 0.00576 0.00664 0.00739 0.00849 0.02446 0.02653 0.02715 0.02829 0.02862 0.03017 0.03123 0.03148 0.03677 0.03826 0.03841 0.03854 0.03880 0.04257 0.04329 0.04939 0.05147 0.05535 0.05736 0.05746 0.06291 0.06488 0.07098 0.07135 0.07998 0.08414 0.08750 0.09372 0.09745 0.10247 0.10680 0.11700 0.13958 0.14044 0.15590 0.15938 0.18750 0.20140 0.24489 0.25510 0.26224 0.27131 0.27498 0.30418 0.31759 0.32215 0.33159 0.33345 0.33465 0.33598 0.33816 0.33972 0.34283 0.34487 0.35748 0.35878 0.35893 0.36001 0.36062 0.36084 0.74168 7.639028299e-14 0.00000000e+00 Linear search 1 2 0.00000533 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 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 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 2.80409 2.35844 3.87743 2.93181 2.08368 2.08692 2.81801 2.90348 2.08522 2.08191 2.93306 2.08210 2.08576 2.08576 2.08336 2.86931 2.85115 2.87125 3.02161 2.86689 2.06786 2.06888 2.87139 2.06789 2.06785 2.86749 2.06822 2.06887 2.30220 1.85697 2.12332 1.82859 1.97559 1.92839 1.92903 1.94139 1.86256 2.18815 1.98251 1.89057 1.90906 1.89931 1.91634 1.86201 1.86625 1.97971 1.91047 1.92646 1.93140 1.85042 1.97431 1.90114 1.91322 1.89327 1.91778 1.86048 2.10161 2.14805 2.12390 1.65806 1.65270 1.65700 2.03986 2.04776 2.05387 2.04999 2.00014 2.03706 2.04130 2.05732 2.05469 1.99935 2.04330 2.04687 2.05209 2.05008 1.99987 1.65130 1.65503 1.65076 3.12674 3.16898 0.23432 2.33734 -1.85818 -2.94797 -0.84495 1.24271 -0.02499 -3.12071 1.28129 -2.90417 -0.78322 -1.89589 0.20184 2.32279 -0.70272 1.40962 -2.85039 -2.83637 -0.72404 1.29914 1.38108 -2.78977 -0.76659 0.26969 2.39742 -1.82323 1.03391 -1.07287 -3.10241 -1.07351 3.10290 1.07336 -3.10560 1.07081 -0.95873 -0.74080 1.37044 -2.88514 -2.90169 -0.79045 1.23715 1.33863 -2.83331 -0.80571 1.25418 -1.22286 -1.07337 2.73277 -2.73821 1.06794 -1.21339 1.24873 1.08277 -2.73830 2.74367 -1.07740 -1.27316 1.20717 2.73477 -1.06808 1.06897 -2.73388 1.06029 2.71844 -2.72102 -1.06287 -1.05161 -2.71368 2.71822 1.05615 -2.72247 -1.06383 1.06203 2.72066 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -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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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 1 1 1 2 2 2 3 4 4 4 7 7 7 8 8 15 15 15 15 16 16 16 17 17 17 18 18 18 2 3 15 4 5 6 7 8 9 10 8 11 12 13 14 16 17 18 19 19 20 21 19 22 23 19 24 25 1.4839 1.248 2.0518 1.5514 1.1026 1.1044 1.4912 1.5365 1.1035 1.1017 1.5521 1.1018 1.1037 1.1037 1.1025 1.5184 1.5088 1.5194 1.599 1.5171 1.0943 1.0948 1.5195 1.0943 1.0943 1.5174 1.0945 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 3 3 3 8 8 11 4 4 4 7 7 13 1 1 1 16 16 17 15 15 19 19 20 15 15 19 19 22 15 15 19 19 24 16 16 17 1 1 1 2 2 2 2 2 2 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 16 16 16 16 16 17 17 17 17 17 18 18 18 18 18 19 19 19 3 15 15 4 5 6 5 6 6 7 8 9 10 9 10 10 8 11 12 11 12 12 7 13 14 13 14 14 16 17 18 17 18 18 20 21 20 21 21 22 23 22 23 23 24 25 24 25 25 17 18 18 131.9066 106.3963 121.6573 104.7705 113.1928 110.4887 110.5253 111.2337 106.7166 125.3717 113.5893 108.3214 109.381 108.8227 109.7985 106.6855 106.9284 113.4292 109.4621 110.3783 110.661 106.0211 113.1194 108.9273 109.6194 108.4765 109.8805 106.5974 120.4134 123.0741 121.6905 94.9996 94.6925 94.9392 116.8756 117.328 117.6784 117.4559 114.5993 116.7152 116.958 117.8758 117.7248 114.5545 117.0722 117.277 117.5759 117.4612 114.5839 94.6123 94.8265 94.5815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A53 1 15 19 20 -1 179.1492 -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 3 3 3 15 15 15 2 15 2 2 2 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 2 2 2 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 1 1 17 17 18 18 1 1 16 16 18 18 1 1 16 16 17 17 20 20 21 21 22 22 23 23 24 24 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 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 18 18 18 2 2 2 2 2 2 3 3 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 4 5 6 4 5 6 7 7 16 17 18 16 17 18 8 9 10 8 9 10 8 9 10 8 11 12 7 13 14 7 13 14 7 13 14 4 13 14 4 13 14 4 13 14 20 21 20 21 20 21 22 23 22 23 22 23 24 25 24 25 24 25 17 18 17 18 16 18 16 18 16 17 16 13.4257 133.9198 -106.4661 -168.9064 -48.4122 71.2019 -1.432 -178.8035 73.4125 -166.3966 -44.875 -108.6264 11.5646 133.0862 -40.2627 80.7651 -163.3155 -162.512 -41.4842 74.4352 79.1302 -159.842 -43.9226 15.4521 137.3623 -104.4637 59.2388 -61.4708 -177.7547 -61.5074 177.783 61.4991 -177.9376 61.3527 -54.9312 -42.4449 78.5203 -165.3066 -166.2545 -45.2893 70.8837 76.6979 -162.3369 -46.1639 71.8592 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AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;5;6;9;10;11;12;13;14;20;21;22;23;24;25/rA:25nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4895,.1455,.0392;.9519,-1.261,-.0592;1.1121,1.2255,.0977;2.4675,-1.2029,.2673;.432,-1.9388,.638;.7765,-1.6554,-1.0757;2.5966,1.3665,.1114;3.184,.0067,-.3525;2.5848,-1.1628,1.3638;2.9498,-2.1347,-.0686;2.9651,2.1826,-.5305;2.9337,1.6076,1.1344;3.1019,-.053,-1.4516;4.2594,-.038,-.1142;-1.5609,.0858,-.0092;-2.3443,-.4053,1.1952;-2.4152,1.3094,-.2316;-2.3109,-.7805,-1.007;-3.1576,.0007,-.0194;-2.3724,.2528,2.0689;-2.2872,-1.473,1.4305;-2.4377,2.0472,.5762;-2.4159,1.7376,-1.2386;-2.3144,-.4495,-2.0502;-2.2516,-1.8655,-.8736; 0.000000 1.483861 0.000000 1.248030 2.496650 0.000000 2.404722 1.551449 2.786193 0.000000 2.169419 1.102637 3.281426 2.195999 0.000000 2.137428 1.104351 3.128764 2.206273 1.770851 0.000000 2.436396 3.104508 1.491225 2.577302 3.985984 3.722018 0.000000 2.726361 2.583705 2.445543 1.536456 3.512834 3.013529 1.552111 0.000000 2.802967 2.168155 3.078265 1.103452 2.400796 3.076278 2.822338 2.161554 0.000000 3.356227 2.180632 3.833513 1.101702 2.622465 2.442775 3.523519 2.172817 1.769022 0.000000 3.256267 4.016716 2.178142 3.513643 4.976822 4.451665 1.101798 2.194080 3.863227 4.341963 0.000000 3.051464 3.685269 2.130438 2.977914 4.368332 4.492749 1.103734 2.199133 2.801668 3.930912 1.761661 0.000000 3.014372 2.832049 2.827377 2.163118 3.879571 2.848851 2.170970 1.103735 3.070000 2.503800 2.421800 3.077824 0.000000 3.777546 3.526876 3.398066 2.171094 4.339203 3.958678 2.188211 1.102467 2.500750 2.472527 2.603753 2.454437 1.768850 0.000000 2.051846 2.851456 2.907855 4.238561 2.913743 3.103708 4.351990 4.757969 4.542201 5.028047 5.015325 4.881133 4.882762 5.822638 0.000000 3.109636 3.629080 3.976296 4.964884 3.220176 4.056959 5.359699 5.755583 4.989829 5.710983 6.153485 5.649154 6.065465 6.742290 1.518371 0.000000 3.140904 4.239607 3.543700 5.513738 4.406111 4.437313 5.023902 5.750010 5.801519 6.377471 5.458952 5.528664 5.812299 6.810316 1.508763 2.231839 0.000000 3.129561 3.431496 4.118462 4.963395 3.401667 3.209751 5.472115 5.589435 5.452990 5.512700 6.069886 6.147726 5.479498 6.672177 1.519398 2.234164 2.231520 0.000000 3.650419 4.299004 4.443485 5.759549 4.132682 4.397257 5.915530 6.350323 6.020178 6.470168 6.519955 6.404491 6.421444 7.417750 1.598969 1.517093 1.519475 1.517411 0.000000 3.510208 4.227445 4.119921 5.365569 3.836043 4.842068 5.455570 6.066068 5.203402 6.212507 6.242630 5.555512 6.515748 6.987970 2.237197 1.094266 2.531944 3.245450 2.245273 0.000000 3.502176 3.571505 4.540259 4.902345 2.870332 3.962411 5.801243 5.941596 4.882364 5.487395 6.693001 6.069263 6.274130 6.877781 2.242840 1.094803 3.243600 2.534108 2.243156 1.842118 0.000000 3.531702 4.778810 3.674944 5.892270 4.911917 5.173870 5.101331 6.052179 6.012463 6.850471 5.516662 5.418176 6.261735 7.048107 2.226713 2.531141 1.094278 3.243201 2.249686 2.334985 3.625505 0.000000 3.550898 4.660995 3.807265 5.895906 5.014807 4.661598 5.204418 5.927888 6.339727 6.719722 5.445669 5.853780 5.804965 6.998389 2.229499 3.243548 1.094258 2.530851 2.247947 3.625790 4.177173 1.841208 0.000000 3.547037 3.910433 4.377281 5.367012 4.121568 3.457995 5.664672 5.772560 6.013865 5.871859 6.091881 6.474261 5.463650 6.865347 2.240543 3.245839 2.532046 1.094455 2.244539 4.179008 3.628196 3.625869 2.335019 0.000000 3.520030 3.360171 4.670369 4.900008 3.080868 3.042102 5.909370 5.772506 5.374979 5.270197 6.612015 6.556025 5.681394 6.805125 2.243175 2.533864 3.243275 1.094798 2.243499 3.627719 2.337563 4.176796 3.625229 1.842114 0.000000 C11H14 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;5;6;9;10;11;12;13;14;20;21;22;23;24;25/rA:25nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4895,.1455,.0392;.9519,-1.261,-.0592;1.1121,1.2255,.0977;2.4675,-1.2029,.2673;.432,-1.9388,.638;.7765,-1.6554,-1.0757;2.5966,1.3665,.1114;3.184,.0067,-.3525;2.5848,-1.1628,1.3638;2.9498,-2.1347,-.0686;2.9651,2.1826,-.5305;2.9337,1.6076,1.1344;3.1019,-.053,-1.4516;4.2594,-.038,-.1142;-1.5609,.0858,-.0092;-2.3443,-.4053,1.1952;-2.4152,1.3094,-.2316;-2.3109,-.7805,-1.007;-3.1576,.0007,-.0194;-2.3724,.2528,2.0689;-2.2872,-1.473,1.4305;-2.4377,2.0472,.5762;-2.4159,1.7376,-1.2386;-2.3144,-.4495,-2.0502;-2.2516,-1.8655,-.8736; 2.6155530 0.6308538 0.5689986 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= 235 235 235 235 235 MxSgAt= 25 MxSgA2= 25. 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= 235 235 235 235 235 MxSgAt= 25 MxSgA2= 25. 1 0.1955 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 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. 7514 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1288586014. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.89D-14 1.28D-09 XBig12= 2.39D+02 9.43D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.89D-14 1.28D-09 XBig12= 4.83D+01 1.15D+00. 75 vectors produced by pass 2 Test12= 1.89D-14 1.28D-09 XBig12= 2.04D+00 3.74D-01. 75 vectors produced by pass 3 Test12= 1.89D-14 1.28D-09 XBig12= 4.37D-02 3.99D-02. 75 vectors produced by pass 4 Test12= 1.89D-14 1.28D-09 XBig12= 5.97D-04 2.62D-03. 75 vectors produced by pass 5 Test12= 1.89D-14 1.28D-09 XBig12= 5.09D-06 2.34D-04. 75 vectors produced by pass 6 Test12= 1.89D-14 1.28D-09 XBig12= 3.93D-08 2.06D-05. 39 vectors produced by pass 7 Test12= 1.89D-14 1.28D-09 XBig12= 2.82D-10 1.84D-06. 7 vectors produced by pass 8 Test12= 1.89D-14 1.28D-09 XBig12= 2.09D-12 1.18D-07. 3 vectors produced by pass 9 Test12= 1.89D-14 1.28D-09 XBig12= 1.59D-14 8.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 574 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.305 20.056 114.707 1.081 0.948 91.464 191.809 28.147 138.462 2.057 1.989 108.205 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 C C C C H H C C H H H H H H C C C C C H H H H H H 13 13 13 13 1 1 13 13 1 1 1 1 1 1 13 13 13 13 13 1 1 1 1 1 1 0.12617 -0.03223 -0.22131 0.01283 0.00204 0.00146 -0.00642 -0.01286 -0.00020 -0.00021 -0.00161 -0.00084 0.00031 -0.00148 0.00319 0.00128 0.00193 0.00087 0.11073 -0.00008 0.00001 -0.00017 -0.00016 -0.00001 0.00008 70.92187 -18.11750 -124.39718 7.21376 4.56496 3.26247 -3.60618 -7.23068 -0.44700 -0.47979 -3.60190 -1.87618 0.69450 -3.29987 1.79587 0.71734 1.08225 0.48653 62.24339 -0.18579 0.01618 -0.39079 -0.35461 -0.03348 0.16956 25.30669 -6.46478 -44.38801 2.57405 1.62889 1.16413 -1.28678 -2.58009 -0.15950 -0.17120 -1.28525 -0.66947 0.24782 -1.17748 0.64081 0.25596 0.38617 0.17361 22.20999 -0.06630 0.00577 -0.13945 -0.12653 -0.01195 0.06050 23.65699 -6.04335 -41.49443 2.40625 1.52271 1.08824 -1.20289 -2.41190 -0.14910 -0.16004 -1.20146 -0.62583 0.23166 -1.10072 0.59904 0.23928 0.36100 0.16229 20.76216 -0.06197 0.00540 -0.13036 -0.11828 -0.01117 0.05656 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 0.228405 0.010022 0.031085 0.011532 0.000116 0.001387 -0.030581 0.006581 0.001253 0.000858 -0.005193 -0.004129 0.001674 -0.002000 -0.114047 0.021980 0.026548 0.016959 0.268045 -0.000983 -0.000172 -0.003014 -0.002168 -0.000513 -0.000094 -0.181755 -0.025670 -0.130929 -0.007684 0.000873 0.000648 0.014803 -0.017729 -0.002228 -0.000804 0.002217 0.003847 0.000033 0.000479 0.055502 -0.012956 -0.010836 -0.009165 -0.133637 -0.001855 0.000871 0.003401 0.001115 -0.002320 0.001829 -0.046650 0.015648 0.099844 -0.003848 -0.000989 -0.002035 0.015778 0.011148 0.000975 -0.000054 0.002976 0.000283 -0.001708 0.001521 0.058545 -0.009024 -0.015712 -0.007794 -0.134408 0.002838 -0.000698 -0.000387 0.001053 0.002833 -0.001735 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 -0.025682 0.014461 0.259268 -0.000085 -0.001606 -0.001146 0.016258 0.017164 0.000158 -0.000441 -0.003524 0.000676 0.002001 0.001155 -0.015276 0.001424 0.004186 -0.001106 0.026085 0.000369 -0.002943 0.001924 0.001316 -0.000292 -0.003292 -0.003084 0.001618 0.016161 0.004054 0.001837 -0.001235 0.001052 0.004462 0.000765 -0.000036 0.004186 -0.004800 0.000377 -0.000812 -0.000945 0.003747 0.000097 -0.003898 0.003924 0.002751 0.001467 0.001571 -0.002744 -0.003034 -0.000480 -0.007393 -0.003671 -0.017276 -0.000419 0.000525 0.000237 0.001342 -0.008426 0.000867 0.000337 0.001375 -0.001042 -0.002241 -0.000709 -0.000116 -0.001364 -0.001011 0.002103 0.000360 0.001932 -0.002348 0.002566 -0.003224 0.000090 0.001248 0.0625 0.9965 0.0551 0.006 -0.0556 0.9984 0.998 -0.0621 -0.0095 -0.1838 -0.0463 0.23 -24.661 -6.207 30.868 -8.8 -2.215 11.014 -8.226 -2.071 10.296 1 C 13 -0.3333 0.939 0.0852 0.8897 0.3431 -0.3012 0.312 0.0246 0.9498 -0.0311 0.0151 0.0161 -4.178 2.02 2.158 -1.491 0.721 0.77 -1.394 0.674 0.72 2 C 13 -0.5917 0.8043 0.0555 0.0143 -0.0584 0.9982 0.8061 0.5914 0.023 -0.3229 0.1011 0.2218 -43.324 13.565 29.76 -15.459 4.84 10.619 -14.451 4.525 9.927 3 C 13 -0.0232 0.9911 0.131 -0.2394 -0.1327 0.9618 0.9706 -0.0091 0.2404 -0.0077 -0.0048 0.0125 -1.038 -0.644 1.682 -0.371 -0.23 0.6 -0.346 -0.215 0.561 4 C 13 -0.619 -0.3614 0.6973 0.3562 0.6621 0.6593 0.7 -0.6565 0.2811 -0.0029 5.0E-4 0.0024 -1.543 0.283 1.259 -0.55 0.101 0.449 -0.515 0.095 0.42 5 H 1 0.3192 0.0457 0.9466 0.4902 0.8469 -0.2062 0.8111 -0.5298 -0.2479 -0.0024 -1.0E-4 0.0025 -1.302 -0.039 1.341 -0.465 -0.014 0.479 -0.434 -0.013 0.447 6 H 1 0.9521 -0.3055 -0.0115 -0.0866 -0.3056 0.9482 0.2932 0.9018 0.3175 -0.0358 0.0152 0.0206 -4.805 2.046 2.759 -1.715 0.73 0.985 -1.603 0.683 0.92 7 C 13 -0.4473 0.8638 0.2317 0.0674 -0.2258 0.9718 0.8918 0.4503 0.0428 -0.0289 0.0134 0.0155 -3.875 1.8 2.075 -1.383 0.642 0.74 -1.293 0.6 0.692 8 C 13 0.0098 0.9688 -0.2477 -0.6937 0.185 0.6961 0.7202 0.165 0.6738 -0.0024 4.0E-4 0.002 -1.306 0.236 1.07 -0.466 0.084 0.382 -0.436 0.079 0.357 9 H 1 0.2112 0.9253 -0.3149 0.1901 0.2771 0.9419 0.9588 -0.2588 -0.1173 -0.001 0.0 0.001 -0.544 0.02 0.524 -0.194 0.007 0.187 -0.181 0.007 0.175 10 H 1 0.8683 0.3379 -0.3631 -0.279 0.938 0.2057 0.4101 -0.0773 0.9088 -0.0083 0.0036 0.0047 -4.436 1.903 2.534 -1.583 0.679 0.904 -1.48 0.635 0.845 11 H 1 0.8419 -6.0E-4 0.5396 -0.4163 0.6355 0.6503 0.3433 0.7721 -0.5348 -0.0072 0.0023 0.0049 -3.845 1.247 2.598 -1.372 0.445 0.927 -1.283 0.416 0.867 12 H 1 -0.2792 0.604 0.7465 0.6036 -0.4942 0.6256 0.7468 0.6253 -0.2266 -0.0037 4.0E-4 0.0032 -1.954 0.228 1.726 -0.697 0.081 0.616 -0.652 0.076 0.576 13 H 1 0.9351 -0.3295 0.1301 0.2 0.794 0.574 -0.2925 -0.5108 0.8084 -0.0025 3.0E-4 0.0023 -1.344 0.137 1.207 -0.48 0.049 0.431 -0.448 0.046 0.403 14 H 1 0.996 0.089 0.0055 -0.0891 0.9959 0.0184 -0.0038 -0.0188 0.9998 -0.1154 0.0569 0.0586 -15.488 7.631 7.857 -5.526 2.723 2.804 -5.166 2.545 2.621 15 C 13 -0.0736 0.9368 0.3421 -0.0971 -0.3481 0.9324 0.9926 0.0354 0.1166 -0.0136 -0.0089 0.0225 -1.82 -1.195 3.015 -0.65 -0.426 1.076 -0.607 -0.399 1.006 16 C 13 -0.0232 0.2126 0.9769 -0.1075 0.9709 -0.2139 0.9939 0.1099 -3.0E-4 -0.0159 -0.0111 0.027 -2.138 -1.486 3.625 -0.763 -0.53 1.293 -0.713 -0.496 1.209 17 C 13 -0.0567 0.7789 -0.6246 0.1542 0.6249 0.7653 0.9864 -0.0529 -0.1556 -0.0108 -0.0069 0.0176 -1.445 -0.921 2.366 -0.516 -0.329 0.844 -0.482 -0.307 0.789 18 C 13 -0.0629 0.991 -0.1181 -0.0173 0.1172 0.993 0.9979 0.0645 0.0097 -0.1353 -0.1344 0.2698 -18.161 -18.04 36.201 -6.48 -6.437 12.917 -6.058 -6.017 12.075 19 C 13 0.556 0.6725 -0.4885 0.7133 -0.6878 -0.1349 0.4267 0.2734 0.8621 -0.003 -0.0019 0.0048 -1.576 -0.992 2.568 -0.562 -0.354 0.916 -0.526 -0.331 0.857 20 H 1 0.5796 0.7143 0.3922 -0.5969 0.0445 0.8011 -0.5548 0.6984 -0.4522 -0.0028 -0.0019 0.0047 -1.498 -1.025 2.523 -0.534 -0.366 0.9 -0.5 -0.342 0.842 21 H 1 0.9355 -0.1325 -0.3275 0.2178 -0.5135 0.83 0.2782 0.8478 0.4515 -0.0038 -0.0016 0.0054 -2.047 -0.833 2.88 -0.73 -0.297 1.028 -0.683 -0.278 0.961 22 H 1 0.8162 0.1476 0.5586 -0.4528 0.764 0.4596 -0.359 -0.628 0.6904 -0.0038 -0.0016 0.0054 -2.032 -0.856 2.888 -0.725 -0.305 1.03 -0.678 -0.286 0.963 23 H 1 0.6034 0.7261 0.3297 -0.6138 0.6868 -0.3893 -0.5091 0.0325 0.8601 -0.0025 -0.0021 0.0046 -1.345 -1.126 2.471 -0.48 -0.402 0.882 -0.449 -0.376 0.824 24 H 1 9.65026731e-02 -5.72252878e-01 -3.61618442e-02 1.93305262e+02 2.00559225e+01 1.14706813e+02 1.08118672e+00 9.48023983e-01 9.14635883e+01 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 6 6 6 6 1 1 6 6 1 1 1 1 1 1 6 6 6 6 6 1 1 1 1 1 1 0.000001024 -0.000001030 0.000000114 -0.000001084 0.000000019 -0.000000005 -0.000001239 0.000000568 0.000000046 0.000000127 0.000000270 0.000000203 -0.000000063 0.000000039 0.000000053 -0.000000305 -0.000000281 -0.000000196 0.000000147 -0.000000687 -0.000001223 -0.000000240 -0.000000267 0.000000005 -0.000000061 -0.000000345 -0.000000404 -0.000000417 -0.000000386 -0.000000248 0.000000062 -0.000000558 -0.000000053 0.000000294 -0.000000236 0.000000086 -0.000000014 -0.000000453 -0.000000363 0.000000132 -0.000000607 -0.000000362 0.000003020 0.000000195 0.000000236 0.000000275 -0.000000334 0.000000255 -0.000000240 -0.000000233 -0.000000675 0.000000399 -0.000000350 0.000000730 -0.000001581 0.000001049 0.000000361 0.000000171 0.000000385 0.000000076 -0.000000106 0.000000952 0.000000133 0.000000289 0.000000858 0.000000712 0.000000087 0.000000233 0.000000332 -0.000000273 0.000000329 -0.000000002 -0.000000406 0.000000872 0.000000189 0.000003020 0.000000611 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) open 1 1 1 -426.756228419008 -426.809441533935 -0.053213114927 -426.873481322619 -0.064039788684 -426.883136747925 -0.009655425306 -426.885275978391 -0.002139230466 -426.886595809934 -0.001319831542 -426.887321253160 -0.000725443226 -426.887714038751 -0.000392785591 -426.888079557327 -0.000365518576 -426.888265818328 -0.000186261001 -426.888357155694 -0.000091337367 -426.888403246009 -0.000046090315 -426.888430270107 -0.000027024098 -426.888437041501 -0.000006771395 -426.888437360923 -0.000000319421 -426.888437386640 -0.000000025718 -426.888437394332 -0.000000007692 -426.888437396756 -0.000000002423 -426.888437397154 -0.000000000398 -426.888437397226 -0.000000000072 -426.888437397232 -0.000000000007 -426.888437397237 -0.000000000005 -426.888437397236 0.000000000001 -426.888437397 23 0.1954 4.218508974522e+02 -2.138077398630e+03 7.132312838692e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221108894 LenY= 3221053228 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. 0.1954 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 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. 7514 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1288586014. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.89D-14 1.28D-09 XBig12= 2.39D+02 9.43D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.89D-14 1.28D-09 XBig12= 4.83D+01 1.15D+00. 75 vectors produced by pass 2 Test12= 1.89D-14 1.28D-09 XBig12= 2.04D+00 3.74D-01. 75 vectors produced by pass 3 Test12= 1.89D-14 1.28D-09 XBig12= 4.37D-02 3.99D-02. 75 vectors produced by pass 4 Test12= 1.89D-14 1.28D-09 XBig12= 5.97D-04 2.62D-03. 75 vectors produced by pass 5 Test12= 1.89D-14 1.28D-09 XBig12= 5.09D-06 2.34D-04. 75 vectors produced by pass 6 Test12= 1.89D-14 1.28D-09 XBig12= 3.93D-08 2.06D-05. 39 vectors produced by pass 7 Test12= 1.89D-14 1.28D-09 XBig12= 2.82D-10 1.84D-06. 7 vectors produced by pass 8 Test12= 1.89D-14 1.28D-09 XBig12= 2.09D-12 1.18D-07. 3 vectors produced by pass 9 Test12= 1.89D-14 1.28D-09 XBig12= 1.59D-14 8.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 574 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.306 20.057 114.707 1.082 0.948 91.464 191.810 28.147 138.463 2.058 1.990 108.205 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 C C C C H H C C H H H H H H C C C C C H H H H H H 13 13 13 13 1 1 13 13 1 1 1 1 1 1 13 13 13 13 13 1 1 1 1 1 1 0.12615 -0.03223 -0.22129 0.01283 0.00204 0.00146 -0.00642 -0.01286 -0.00020 -0.00021 -0.00161 -0.00084 0.00031 -0.00148 0.00319 0.00128 0.00192 0.00087 0.11072 -0.00008 0.00001 -0.00017 -0.00016 -0.00001 0.00008 70.90940 -18.11537 -124.38681 7.21310 4.56462 3.26216 -3.60660 -7.22924 -0.44694 -0.47982 -3.60112 -1.87592 0.69439 -3.29955 1.79572 0.71711 1.08200 0.48628 62.23665 -0.18573 0.01621 -0.39073 -0.35453 -0.03339 0.16963 25.30224 -6.46401 -44.38431 2.57381 1.62877 1.16402 -1.28693 -2.57957 -0.15948 -0.17121 -1.28497 -0.66937 0.24778 -1.17736 0.64076 0.25588 0.38608 0.17352 22.20758 -0.06627 0.00578 -0.13942 -0.12651 -0.01191 0.06053 23.65283 -6.04264 -41.49097 2.40603 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-1.238247 0.317840e+04 3.502209 8.064133 1 0.128688e+02 1.109537 2.554804 2 0.382381e+01 0.582496 1.341248 3 0.270369e+01 0.431957 0.994617 4 0.201726e+01 0.304762 0.701740 5 0.169319e+01 0.228705 0.526613 6 0.150992e+01 0.178955 0.412059 7 0.146779e+01 0.166665 0.383761 8 0.132734e+01 0.122981 0.283174 9 0.120679e+01 0.081631 0.187962 10 0.112333e+01 0.050508 0.116300 11 0.109532e+01 0.039541 0.091046 12 0.107832e+01 0.032747 0.075403 13 0.107796e+01 0.032603 0.075070 0.100000e+01 0.000000 0.000000 0.694180e+08 7.841472 18.055656 0.895708e+06 5.952166 13.705369 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2452 -1.4546 -0.0919 1.4780 -69.7735 -65.9406 -64.7569 -0.7561 0.0776 -0.0165 -2.9499 0.8831 2.0668 -0.7561 0.0776 -0.0165 48.8106 -6.9997 -0.8806 -4.6165 4.5279 1.5072 -5.2762 -0.4658 -0.3606 0.3586 -2361.1460 -490.3910 -227.6467 0.0401 3.8845 -2.8257 -1.4348 2.2994 0.5318 -427.8624 -389.3344 -117.9751 1.2972 -3.7364 -2.4861 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 1-A -426.8884374 0.195411 0. 0.009589 5.834E-9 2.421E-7 0.2154273 0.2259372 -426.6625002 -426.661556 -426.7106124 C01 [X(C11H14)] 0.0964509 -0.5722856 -0.036175 -1.2509923 -1.0413369 0.0003784 -0.2991586 -0.2661897 0.0113762 -0.0470571 -0.0425758 -0.1238736 0.4547342 0.3019677 -0.0002616 0.0118793 0.3813366 0.0065032 -0.0086917 0.0393328 0.1924356 0.7467849 0.7445488 0.0430378 -0.5852116 -0.473564 -0.0184193 -0.0956436 -0.0053084 -0.2045247 0.1549555 -0.0551677 -0.0033008 -0.0447263 -0.0935318 0.0171962 0.0492174 -0.0268711 0.114989 -0.0563663 -0.09999 0.0526637 0.0391506 -0.0235869 0.0371559 0.0499761 0.0922827 -0.0045237 -0.0120237 0.0039801 -0.0365848 0.0709286 -0.0116803 -0.0375227 -0.0279509 -0.088782 -0.0877753 0.5153612 0.0744504 -0.0216799 0.7798355 0.3997352 0.0032137 0.1512269 0.0195224 0.1706966 -0.2179659 -0.0954153 0.0170232 -0.220742 0.0417593 0.0021751 -0.1078732 -0.0145959 0.1073552 0.0036969 -0.0122014 -0.0027039 -0.0382954 0.0405883 -0.0191794 -0.0493196 0.0340986 -0.143109 -0.0242698 0.1128859 0.0119976 0.0970132 -0.10862 -0.026959 0.0293758 -0.0402032 0.050094 -0.0315125 -0.0579076 0.0327433 -0.0944405 -0.089248 0.0587706 0.0757291 0.0965767 0.0134848 -0.0402865 -0.0369449 -0.0413823 0.0155684 0.0385154 -0.025084 -0.0874914 -0.0824646 -0.0925158 0.0569894 -0.0048399 -0.0340538 0.0142536 -0.0021843 -0.0113454 0.046128 -0.0061259 -0.1494718 -0.2570317 -0.0120047 -0.0128962 0.1324076 0.0522522 -0.0003148 -0.0015948 0.010444 0.0546035 0.5372767 0.5503714 0.0039916 0.1239317 -0.0781403 0.0020426 0.0493953 0.0189283 -0.0840183 0.5839402 0.1122011 -0.04775 0.1364472 0.0900525 -0.0273868 -0.313794 -0.0985207 0.1273499 0.4832194 0.0379745 0.0125697 -0.3162203 0.0970011 -0.0217677 0.0573177 -0.011208 0.0622019 0.6033826 0.1358348 0.0507225 0.2349327 0.1367089 0.0471888 0.2591938 0.1006112 0.1062201 -2.7196468 -0.6340334 -0.0262288 -0.1046082 -0.0427987 -0.0001322 -0.0303403 -0.0008572 -0.0195598 0.0797679 -0.0087121 -0.0058247 0.0050264 0.0071104 -0.0762829 0.0257495 -0.0153425 -0.0301823 0.0819686 0.0183592 -0.0087688 -0.0012002 -0.0707172 0.055588 0.0137019 -0.0005575 0.0304457 0.067759 -0.0285357 -0.0060537 0.0289421 -0.0049947 -0.0234205 0.0133978 -0.0719526 -0.0141056 0.0759112 -0.0195111 0.0105799 0.0225863 0.0236521 0.0132282 -0.0190269 0.0615491 -0.0488098 0.0827455 -0.0041838 0.0095693 -0.0041194 0.0311531 0.0514238 -0.0207243 -0.0056034 -0.0602273 0.0816023 0.0182108 0.0022121 -0.0041804 -0.0746089 -0.0180475 -0.0109017 0.037623 0.0328209 193.3063441|20.0566347|114.7073478|1.0816235|0.9484901|91.4636113 0.000000184 0.000000073 -0.000000001 -0.000000183 -0.000000106 -0.000000055 0.000000099 -0.000000208 -0.000000134 -0.000000110 -0.000000263 -0.000000155 -0.000000183 -0.000000013 0.000000049 -0.000000285 -0.000000117 0.000000006 0.000000192 -0.000000288 -0.000000263 -0.000000023 -0.000000398 -0.000000255 -0.000000018 -0.000000252 -0.000000162 -0.000000267 -0.000000349 -0.000000164 0.000000247 -0.000000368 -0.000000317 0.000000314 -0.000000303 -0.000000288 -0.000000117 -0.000000419 -0.000000247 0.000000004 -0.000000517 -0.000000347 -0.000000068 0.000000207 0.000000139 0.000000056 0.000000366 0.000000230 0.000000157 0.000000319 0.000000172 -0.000000179 0.000000291 0.000000242 0.000000072 0.000000417 0.000000269 0.000000221 0.000000397 0.000000207 -0.000000051 0.000000364 0.000000260 0.000000322 0.000000355 0.000000145 0.000000128 0.000000285 0.000000158 -0.000000217 0.000000240 0.000000239 -0.000000297 0.000000288 0.000000270 132.1177 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;5;6;9;10;11;12;13;14;20;21;22;23;24;25/rA:25nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4895,.1455,.0392;.9519,-1.261,-.0592;1.1121,1.2255,.0977;2.4675,-1.2029,.2673;.432,-1.9388,.638;.7765,-1.6554,-1.0757;2.5966,1.3665,.1114;3.184,.0067,-.3525;2.5848,-1.1628,1.3638;2.9498,-2.1347,-.0686;2.9651,2.1826,-.5305;2.9337,1.6076,1.1344;3.1019,-.053,-1.4516;4.2594,-.038,-.1142;-1.5609,.0858,-.0092;-2.3443,-.4053,1.1952;-2.4152,1.3094,-.2316;-2.3109,-.7805,-1.007;-3.1576,.0007,-.0194;-2.3724,.2528,2.0689;-2.2872,-1.473,1.4305;-2.4377,2.0472,.5762;-2.4159,1.7376,-1.2386;-2.3144,-.4495,-2.0502;-2.2516,-1.8655,-.8736; Gaussian 16 GINC-N6012 ZW519 H-TS-cyclohexyne-fo_tight_redo ES64L-G16RevC.02 69 C1[X(C11H14)] 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;5;6;9;10;11;12;13;14;20;21;22;23;24;25/rA:25nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4895,.1455,.0392;.9519,-1.261,-.0592;1.1121,1.2255,.0977;2.4675,-1.2029,.2673;.432,-1.9388,.638;.7765,-1.6554,-1.0757;2.5966,1.3665,.1114;3.184,.0067,-.3525;2.5848,-1.1628,1.3638;2.9498,-2.1347,-.0686;2.9651,2.1826,-.5305;2.9337,1.6076,1.1344;3.1019,-.053,-1.4516;4.2594,-.038,-.1142;-1.5609,.0858,-.0092;-2.3443,-.4053,1.1952;-2.4152,1.3094,-.2316;-2.3109,-.7805,-1.007;-3.1576,.0007,-.0194;-2.3724,.2528,2.0689;-2.2872,-1.473,1.4305;-2.4377,2.0472,.5762;-2.4159,1.7376,-1.2386;-2.3144,-.4495,-2.0502;-2.2516,-1.8655,-.8736; H-TS-cyclohexyne-fo_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 12 12 12 12 1 1 12 12 1 1 1 1 1 1 12 12 12 12 12 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 1 1 1 1 1 1 0 0 0 0 0 1 1 1 1 1 1 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/9544751.1.houk_pod_xgold.q/Gau-6314.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 1 1 1 2 2 2 3 4 4 4 7 7 7 8 8 15 15 15 15 16 16 16 17 17 17 18 18 18 2 3 15 4 5 6 7 8 9 10 8 11 12 13 14 16 17 18 19 19 20 21 19 22 23 19 24 25 1.4839 1.248 2.0518 1.5514 1.1026 1.1044 1.4912 1.5365 1.1035 1.1017 1.5521 1.1018 1.1037 1.1037 1.1025 1.5184 1.5088 1.5194 1.599 1.5171 1.0943 1.0948 1.5195 1.0943 1.0943 1.5174 1.0945 1.0948 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 3 3 3 8 8 11 4 4 4 7 7 13 1 1 1 16 16 17 15 15 19 19 20 15 15 19 19 22 15 15 19 19 24 16 16 17 1 1 1 2 2 2 2 2 2 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 16 16 16 16 16 17 17 17 17 17 18 18 18 18 18 19 19 19 3 15 15 4 5 6 5 6 6 7 8 9 10 9 10 10 8 11 12 11 12 12 7 13 14 13 14 14 16 17 18 17 18 18 20 21 20 21 21 22 23 22 23 23 24 25 24 25 25 17 18 18 131.9066 106.3963 121.6573 104.7705 113.1928 110.4887 110.5253 111.2337 106.7166 125.3717 113.5893 108.3214 109.381 108.8227 109.7985 106.6855 106.9284 113.4292 109.4621 110.3783 110.661 106.0211 113.1194 108.9273 109.6194 108.4765 109.8805 106.5974 120.4134 123.0741 121.6905 94.9996 94.6925 94.9392 116.8756 117.328 117.6784 117.4559 114.5993 116.7152 116.958 117.8758 117.7248 114.5545 117.0722 117.277 117.5759 117.4612 114.5839 94.6123 94.8265 94.5815 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A53 A54 1 1 15 15 19 19 20 20 -1 -2 179.1492 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.5694 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 3 3 3 15 15 15 2 15 2 2 2 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 2 2 2 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 1 1 17 17 18 18 1 1 16 16 18 18 1 1 16 16 17 17 20 20 21 21 22 22 23 23 24 24 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 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 18 18 18 18 2 2 2 2 2 2 3 3 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 4 5 6 4 5 6 7 7 16 17 18 16 17 18 8 9 10 8 9 10 8 9 10 8 11 12 7 13 14 7 13 14 7 13 14 4 13 14 4 13 14 4 13 14 20 21 20 21 20 21 22 23 22 23 22 23 24 25 24 25 24 25 17 18 17 18 16 18 16 18 16 17 16 17 13.4257 133.9198 -106.4661 -168.9064 -48.4122 71.2019 -1.432 -178.8035 73.4125 -166.3966 -44.875 -108.6264 11.5646 133.0862 -40.2627 80.7651 -163.3155 -162.512 -41.4842 74.4352 79.1302 -159.842 -43.9226 15.4521 137.3623 -104.4637 59.2388 -61.4708 -177.7547 -61.5074 177.783 61.4991 -177.9376 61.3527 -54.9312 -42.4449 78.5203 -165.3066 -166.2545 -45.2893 70.8837 76.6979 -162.3369 -46.1639 71.8592 -70.0647 -61.4998 156.5763 -156.8878 61.1883 -69.522 71.547 62.0379 -156.8931 157.2008 -61.7302 -72.9466 69.1659 156.691 -61.1965 61.2477 -156.6399 60.7504 155.7549 -155.9027 -60.8982 -60.2526 -155.4822 155.7423 60.5127 -155.9858 -60.9531 60.8496 155.8823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.09867 0.00030 0.00331 0.00368 0.00576 0.00664 0.00739 0.00849 0.02446 0.02653 0.02715 0.02829 0.02862 0.03017 0.03123 0.03148 0.03677 0.03826 0.03841 0.03854 0.03880 0.04257 0.04329 0.04939 0.05147 0.05535 0.05736 0.05746 0.06291 0.06488 0.07098 0.07135 0.07998 0.08414 0.08750 0.09372 0.09745 0.10247 0.10680 0.11700 0.13958 0.14044 0.15590 0.15938 0.18750 0.20140 0.24489 0.25510 0.26224 0.27131 0.27498 0.30418 0.31759 0.32215 0.33159 0.33345 0.33465 0.33598 0.33816 0.33972 0.34283 0.34487 0.35748 0.35878 0.35893 0.36001 0.36062 0.36084 0.74168 R3 R19 A1 A2 R2 1 -0.83049 0.25347 -0.23052 0.18697 0.15856 A4 A10 A5 A51 A52 Angle between quadratic step and forces= 88.18 degrees. 1 2 0.00000506 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 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 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 2.80409 2.35844 3.87743 2.93181 2.08368 2.08692 2.81801 2.90348 2.08522 2.08191 2.93306 2.08210 2.08576 2.08576 2.08336 2.86931 2.85115 2.87125 3.02161 2.86689 2.06786 2.06888 2.87139 2.06789 2.06785 2.86749 2.06822 2.06887 2.30220 1.85697 2.12332 1.82859 1.97559 1.92839 1.92903 1.94139 1.86256 2.18815 1.98251 1.89057 1.90906 1.89931 1.91634 1.86201 1.86625 1.97971 1.91047 1.92646 1.93140 1.85042 1.97431 1.90114 1.91322 1.89327 1.91778 1.86048 2.10161 2.14805 2.12390 1.65806 1.65270 1.65700 2.03986 2.04776 2.05387 2.04999 2.00014 2.03706 2.04130 2.05732 2.05469 1.99935 2.04330 2.04687 2.05209 2.05008 1.99987 1.65130 1.65503 1.65076 3.12674 3.16898 0.23432 2.33734 -1.85818 -2.94797 -0.84495 1.24271 -0.02499 -3.12071 1.28129 -2.90417 -0.78322 -1.89589 0.20184 2.32279 -0.70272 1.40962 -2.85039 -2.83637 -0.72404 1.29914 1.38108 -2.78977 -0.76659 0.26969 2.39742 -1.82323 1.03391 -1.07287 -3.10241 -1.07351 3.10290 1.07336 -3.10560 1.07081 -0.95873 -0.74080 1.37044 -2.88514 -2.90169 -0.79045 1.23715 1.33863 -2.83331 -0.80571 1.25418 -1.22286 -1.07337 2.73277 -2.73821 1.06794 -1.21339 1.24873 1.08277 -2.73830 2.74367 -1.07740 -1.27316 1.20717 2.73477 -1.06808 1.06897 -2.73388 1.06029 2.71844 -2.72102 -1.06287 -1.05161 -2.71368 2.71822 1.05615 -2.72247 -1.06383 1.06203 2.72066 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 2.80409 2.35844 3.87743 2.93181 2.08368 2.08692 2.81801 2.90348 2.08522 2.08191 2.93306 2.08210 2.08576 2.08576 2.08336 2.86931 2.85115 2.87125 3.02161 2.86689 2.06786 2.06888 2.87139 2.06789 2.06785 2.86749 2.06822 2.06887 2.30220 1.85697 2.12332 1.82859 1.97559 1.92839 1.92903 1.94139 1.86256 2.18815 1.98251 1.89057 1.90906 1.89931 1.91634 1.86201 1.86625 1.97971 1.91047 1.92646 1.93140 1.85042 1.97431 1.90114 1.91322 1.89327 1.91778 1.86048 2.10161 2.14805 2.12390 1.65806 1.65270 1.65700 2.03986 2.04776 2.05387 2.04999 2.00014 2.03706 2.04130 2.05732 2.05469 1.99935 2.04330 2.04687 2.05209 2.05008 1.99987 1.65130 1.65503 1.65076 3.12674 3.16898 0.23432 2.33734 -1.85818 -2.94797 -0.84495 1.24271 -0.02499 -3.12071 1.28130 -2.90416 -0.78321 -1.89588 0.20185 2.32280 -0.70272 1.40962 -2.85039 -2.83637 -0.72404 1.29914 1.38108 -2.78977 -0.76659 0.26969 2.39742 -1.82323 1.03391 -1.07287 -3.10241 -1.07351 3.10290 1.07336 -3.10560 1.07081 -0.95873 -0.74080 1.37044 -2.88514 -2.90169 -0.79045 1.23715 1.33863 -2.83331 -0.80571 1.25418 -1.22286 -1.07337 2.73277 -2.73821 1.06794 -1.21339 1.24873 1.08277 -2.73830 2.74367 -1.07740 -1.27316 1.20717 2.73477 -1.06808 1.06897 -2.73388 1.06029 2.71844 -2.72102 -1.06287 -1.05161 -2.71368 2.71822 1.05615 -2.72247 -1.06383 1.06203 2.72066 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000017 0.000005 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -4.701084e-14 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 2 2 3 4 4 4 7 7 7 8 8 15 15 15 15 16 16 16 17 17 17 18 18 18 2 3 15 4 5 6 7 8 9 10 8 11 12 13 14 16 17 18 19 19 20 21 19 22 23 19 24 25 1.4839 1.248 2.0518 1.5514 1.1026 1.1044 1.4912 1.5365 1.1035 1.1017 1.5521 1.1018 1.1037 1.1037 1.1025 1.5184 1.5088 1.5194 1.599 1.5171 1.0943 1.0948 1.5195 1.0943 1.0943 1.5174 1.0945 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 3 3 3 8 8 11 4 4 4 7 7 13 1 1 1 16 16 17 15 15 19 19 20 15 15 19 19 22 15 15 19 19 24 16 16 17 1 1 1 2 2 2 2 2 2 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 16 16 16 16 16 17 17 17 17 17 18 18 18 18 18 19 19 19 3 15 15 4 5 6 5 6 6 7 8 9 10 9 10 10 8 11 12 11 12 12 7 13 14 13 14 14 16 17 18 17 18 18 20 21 20 21 21 22 23 22 23 23 24 25 24 25 25 17 18 18 131.9066 106.3963 121.6573 104.7705 113.1928 110.4887 110.5253 111.2337 106.7166 125.3717 113.5893 108.3214 109.381 108.8227 109.7985 106.6855 106.9284 113.4292 109.4621 110.3783 110.661 106.0211 113.1194 108.9273 109.6194 108.4765 109.8805 106.5974 120.4134 123.0741 121.6905 94.9996 94.6925 94.9392 116.8756 117.328 117.6784 117.4559 114.5993 116.7152 116.958 117.8758 117.7248 114.5545 117.0722 117.277 117.5759 117.4612 114.5839 94.6123 94.8265 94.5815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A53 1 15 19 20 -1 179.1492 -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 3 3 3 15 15 15 2 15 2 2 2 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 2 2 2 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 1 1 17 17 18 18 1 1 16 16 18 18 1 1 16 16 17 17 20 20 21 21 22 22 23 23 24 24 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 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 18 18 18 2 2 2 2 2 2 3 3 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 4 5 6 4 5 6 7 7 16 17 18 16 17 18 8 9 10 8 9 10 8 9 10 8 11 12 7 13 14 7 13 14 7 13 14 4 13 14 4 13 14 4 13 14 20 21 20 21 20 21 22 23 22 23 22 23 24 25 24 25 24 25 17 18 17 18 16 18 16 18 16 17 16 13.4257 133.9198 -106.4661 -168.9064 -48.4122 71.2019 -1.432 -178.8035 73.4125 -166.3966 -44.875 -108.6264 11.5646 133.0862 -40.2627 80.7651 -163.3155 -162.512 -41.4842 74.4352 79.1302 -159.842 -43.9226 15.4521 137.3623 -104.4637 59.2388 -61.4708 -177.7547 -61.5074 177.783 61.4991 -177.9376 61.3527 -54.9312 -42.4449 78.5203 -165.3066 -166.2545 -45.2893 70.8837 76.6979 -162.3369 -46.1639 71.8592 -70.0647 -61.4998 156.5763 -156.8878 61.1883 -69.522 71.547 62.0379 -156.8931 157.2008 -61.7302 -72.9466 69.1659 156.691 -61.1965 61.2477 -156.6399 60.7504 155.7549 -155.9027 -60.8982 -60.2526 -155.4822 155.7423 60.5127 -155.9858 -60.9531 60.8496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 235 A 224 A 224 373 235 40 40 576.1229891630 25 25 25 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 -0.0162092518 0.000000 1.483861 0.000000 1.248030 2.496650 0.000000 2.404722 1.551449 2.786193 0.000000 2.169419 1.102637 3.281426 2.195999 0.000000 2.137428 1.104351 3.128764 2.206273 1.770851 0.000000 2.436396 3.104508 1.491225 2.577302 3.985984 3.722018 0.000000 2.726361 2.583705 2.445543 1.536456 3.512834 3.013529 1.552111 0.000000 2.802967 2.168155 3.078265 1.103452 2.400796 3.076278 2.822338 2.161554 0.000000 3.356227 2.180632 3.833513 1.101702 2.622465 2.442775 3.523519 2.172817 1.769022 0.000000 3.256267 4.016716 2.178142 3.513643 4.976822 4.451665 1.101798 2.194080 3.863227 4.341963 0.000000 3.051464 3.685269 2.130438 2.977914 4.368332 4.492749 1.103734 2.199133 2.801668 3.930912 1.761661 0.000000 3.014372 2.832049 2.827377 2.163118 3.879571 2.848851 2.170970 1.103735 3.070000 2.503800 2.421800 3.077824 0.000000 3.777546 3.526876 3.398066 2.171094 4.339203 3.958678 2.188211 1.102467 2.500750 2.472527 2.603753 2.454437 1.768850 0.000000 2.051846 2.851456 2.907855 4.238561 2.913743 3.103708 4.351990 4.757969 4.542201 5.028047 5.015325 4.881133 4.882762 5.822638 0.000000 3.109636 3.629080 3.976296 4.964884 3.220176 4.056959 5.359699 5.755583 4.989829 5.710983 6.153485 5.649154 6.065465 6.742290 1.518371 0.000000 3.140904 4.239607 3.543700 5.513738 4.406111 4.437313 5.023902 5.750010 5.801519 6.377471 5.458952 5.528664 5.812299 6.810316 1.508763 2.231839 0.000000 3.129561 3.431496 4.118462 4.963395 3.401667 3.209751 5.472115 5.589435 5.452990 5.512700 6.069886 6.147726 5.479498 6.672177 1.519398 2.234164 2.231520 0.000000 3.650419 4.299004 4.443485 5.759549 4.132682 4.397257 5.915530 6.350323 6.020178 6.470168 6.519955 6.404491 6.421444 7.417750 1.598969 1.517093 1.519475 1.517411 0.000000 3.510208 4.227445 4.119921 5.365569 3.836043 4.842068 5.455570 6.066068 5.203402 6.212507 6.242630 5.555512 6.515748 6.987970 2.237197 1.094266 2.531944 3.245450 2.245273 0.000000 3.502176 3.571505 4.540259 4.902345 2.870332 3.962411 5.801243 5.941596 4.882364 5.487395 6.693001 6.069263 6.274130 6.877781 2.242840 1.094803 3.243600 2.534108 2.243156 1.842118 0.000000 3.531702 4.778810 3.674944 5.892270 4.911917 5.173870 5.101331 6.052179 6.012463 6.850471 5.516662 5.418176 6.261735 7.048107 2.226713 2.531141 1.094278 3.243201 2.249686 2.334985 3.625505 0.000000 3.550898 4.660995 3.807265 5.895906 5.014807 4.661598 5.204418 5.927888 6.339727 6.719722 5.445669 5.853780 5.804965 6.998389 2.229499 3.243548 1.094258 2.530851 2.247947 3.625790 4.177173 1.841208 0.000000 3.547037 3.910433 4.377281 5.367012 4.121568 3.457995 5.664672 5.772560 6.013865 5.871859 6.091881 6.474261 5.463650 6.865347 2.240543 3.245839 2.532046 1.094455 2.244539 4.179008 3.628196 3.625869 2.335019 0.000000 3.520030 3.360171 4.670369 4.900008 3.080868 3.042102 5.909370 5.772506 5.374979 5.270197 6.612015 6.556025 5.681394 6.805125 2.243175 2.533864 3.243275 1.094798 2.243499 3.627719 2.337563 4.176796 3.625229 1.842114 0.000000 C11H14 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 0 132.1177 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;5;6;9;10;11;12;13;14;20;21;22;23;24;25/rA:25nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4895,.1455,.0392;.9519,-1.261,-.0592;1.1121,1.2255,.0977;2.4675,-1.2029,.2673;.432,-1.9388,.638;.7765,-1.6554,-1.0757;2.5966,1.3665,.1114;3.184,.0067,-.3525;2.5848,-1.1628,1.3638;2.9498,-2.1347,-.0686;2.9651,2.1826,-.5305;2.9337,1.6076,1.1344;3.1019,-.053,-1.4516;4.2594,-.038,-.1142;-1.5609,.0858,-.0092;-2.3443,-.4053,1.1952;-2.4152,1.3094,-.2316;-2.3109,-.7805,-1.007;-3.1576,.0007,-.0194;-2.3724,.2528,2.0689;-2.2872,-1.473,1.4305;-2.4377,2.0472,.5762;-2.4159,1.7376,-1.2386;-2.3144,-.4495,-2.0502;-2.2516,-1.8655,-.8736; 2.6155530 0.6308538 0.5689986 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= 235 235 235 235 235 MxSgAt= 25 MxSgA2= 25. 1 open 1 1 1 -426.888437397237 -426.888437397 1 0.1954 4.218508975064e+02 -2.138077398445e+03 7.132312836306e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221108894 LenY= 3221053228 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. 0.1954 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 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. 7514 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1288586014. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.89D-14 1.28D-09 XBig12= 2.39D+02 9.43D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.89D-14 1.28D-09 XBig12= 4.83D+01 1.15D+00. 75 vectors produced by pass 2 Test12= 1.89D-14 1.28D-09 XBig12= 2.04D+00 3.74D-01. 75 vectors produced by pass 3 Test12= 1.89D-14 1.28D-09 XBig12= 4.37D-02 3.99D-02. 75 vectors produced by pass 4 Test12= 1.89D-14 1.28D-09 XBig12= 5.97D-04 2.62D-03. 75 vectors produced by pass 5 Test12= 1.89D-14 1.28D-09 XBig12= 5.09D-06 2.34D-04. 75 vectors produced by pass 6 Test12= 1.89D-14 1.28D-09 XBig12= 3.93D-08 2.06D-05. 39 vectors produced by pass 7 Test12= 1.89D-14 1.28D-09 XBig12= 2.82D-10 1.84D-06. 7 vectors produced by pass 8 Test12= 1.89D-14 1.28D-09 XBig12= 2.09D-12 1.18D-07. 3 vectors produced by pass 9 Test12= 1.89D-14 1.28D-09 XBig12= 1.59D-14 8.77D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 574 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.306 20.057 114.707 1.082 0.948 91.464 191.810 28.147 138.463 2.058 1.990 108.205 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 C C C C H H C C H H H H H H C C C C C H H H H H H 13 13 13 13 1 1 13 13 1 1 1 1 1 1 13 13 13 13 13 1 1 1 1 1 1 0.12615 -0.03223 -0.22129 0.01283 0.00204 0.00146 -0.00642 -0.01286 -0.00020 -0.00021 -0.00161 -0.00084 0.00031 -0.00148 0.00319 0.00128 0.00192 0.00087 0.11072 -0.00008 0.00001 -0.00017 -0.00016 -0.00001 0.00008 70.90943 -18.11537 -124.38681 7.21311 4.56461 3.26215 -3.60661 -7.22925 -0.44694 -0.47982 -3.60112 -1.87591 0.69440 -3.29955 1.79571 0.71714 1.08203 0.48632 62.23655 -0.18573 0.01620 -0.39074 -0.35454 -0.03340 0.16962 25.30225 -6.46401 -44.38431 2.57382 1.62877 1.16402 -1.28693 -2.57957 -0.15948 -0.17121 -1.28497 -0.66937 0.24778 -1.17736 0.64075 0.25589 0.38609 0.17353 22.20755 -0.06627 0.00578 -0.13942 -0.12651 -0.01192 0.06053 23.65284 -6.04264 -41.49097 2.40603 1.52259 1.08814 -1.20303 -2.41142 -0.14908 -0.16005 -1.20120 -0.62574 0.23163 -1.10061 0.59898 0.23921 0.36093 0.16222 20.75988 -0.06195 0.00541 -0.13034 -0.11826 -0.01114 0.05658 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 0.228381 0.010020 0.031074 0.011531 0.000116 0.001387 -0.030579 0.006581 0.001253 0.000858 -0.005192 -0.004129 0.001674 -0.001999 -0.114036 0.021977 0.026545 0.016956 0.268015 -0.000983 -0.000172 -0.003013 -0.002168 -0.000513 -0.000094 -0.181735 -0.025667 -0.130903 -0.007683 0.000872 0.000648 0.014802 -0.017726 -0.002228 -0.000804 0.002217 0.003846 0.000033 0.000479 0.055496 -0.012954 -0.010835 -0.009163 -0.133622 -0.001855 0.000870 0.003400 0.001115 -0.002320 0.001829 -0.046646 0.015646 0.099829 -0.003847 -0.000988 -0.002035 0.015777 0.011146 0.000975 -0.000054 0.002976 0.000283 -0.001708 0.001521 0.058540 -0.009023 -0.015711 -0.007793 -0.134393 0.002838 -0.000698 -0.000387 0.001053 0.002832 -0.001735 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 -0.025673 0.014460 0.259236 -0.000085 -0.001606 -0.001146 0.016256 0.017161 0.000158 -0.000441 -0.003523 0.000676 0.002001 0.001155 -0.015273 0.001424 0.004185 -0.001106 0.026080 0.000369 -0.002943 0.001924 0.001316 -0.000292 -0.003291 -0.003086 0.001618 0.016164 0.004053 0.001837 -0.001235 0.001053 0.004461 0.000765 -0.000036 0.004186 -0.004800 0.000377 -0.000812 -0.000946 0.003747 0.000097 -0.003898 0.003925 0.002751 0.001467 0.001571 -0.002744 -0.003034 -0.000480 -0.007395 -0.003672 -0.017278 -0.000419 0.000525 0.000237 0.001342 -0.008425 0.000867 0.000337 0.001375 -0.001042 -0.002241 -0.000709 -0.000116 -0.001364 -0.001011 0.002102 0.000360 0.001932 -0.002348 0.002565 -0.003224 0.000090 0.001248 0.0625 0.9965 0.0552 0.006 -0.0556 0.9984 0.998 -0.0621 -0.0095 -0.1838 -0.0463 0.23 -24.658 -6.207 30.865 -8.799 -2.215 11.013 -8.225 -2.07 10.295 1 C 13 -0.3333 0.939 0.0852 0.8897 0.3431 -0.3012 0.312 0.0246 0.9498 -0.0311 0.015 0.0161 -4.178 2.02 2.158 -1.491 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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)|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) 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