Gaussian 16 GINC-N6364 ZW519 F-TS-cyclooctyne-fo_tight_redo_2 ES64L-G16RevC.02 6-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 36 36 53 53 306 (5D, 7F) def2SVP 102 102 102 102 102 102 102 102 102 C1[X(C14H22)] C1[X(C14H22)] C1[X(C14H22)] C1[X(C14H22)] C1[X(C14H22)] C1[X(C14H22)] C1[X(C14H22)] C1[X(C14H22)] C1[X(C14H22)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 168.14979999999997 0 1 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;28;30;5;6;9;10;12;13;15;16;17;18;19;20;25;26;27;29;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.059,.6743,-.0149;-2.2175,2.1559,-.2641;-2.9012,-.2674,.0584;-3.6855,2.5786,-.2761;-1.6646,2.7263,.5052;-1.7557,2.4282,-1.2277;-4.211,-.8889,.2375;-4.4534,2.3435,1.0423;-3.7251,3.6491,-.5347;-4.1938,2.0521,-1.1015;-5.0566,-.2079,1.3273;-4.7495,-.859,-.7288;-4.125,-1.9647,.4829;-5.5132,1.2275,1.0502;-3.737,2.1676,1.8644;-4.9732,3.2788,1.3032;-5.9549,-.8267,1.4919;-4.4896,-.2314,2.2739;-6.0736,1.2553,.098;-6.2508,1.4765,1.8309;-.3128,.2024,.3577;.6395,.8125,-.7305;1.8646,.3403,-.1284;.0011,.6516,1.8048;-.3051,-.8823,.2475;.5193,1.9046,-.7629;.4027,.3873,-1.7138;2.3675,.976,1.1264;2.2864,-.6132,-.4572;1.1879,1.6167,1.868;.2233,-.2325,2.423;-.8908,1.1182,2.2513;3.1509,1.7365,.9293;2.845,.2148,1.767;.9143,2.5708,1.3884;1.4483,1.8629,2.9089; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9766420.1.houk_pod_xgold.q/Gau-26339.inp" -scrdir="/work/9766420.1.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 F-TS-cyclooctyne-fo_tight_redo_2 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 12 12 12 12 1 1 12 12 1 1 12 1 1 12 1 1 1 1 1 1 12 12 12 12 1 1 1 12 1 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 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 1 1 0 1 1 0 1 1 1 1 1 1 0 0 0 0 1 1 1 0 1 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 -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 1 1 1 2 2 2 3 4 4 4 7 7 7 8 8 8 11 11 11 14 14 21 21 21 22 22 22 23 23 24 24 24 28 28 28 30 30 2 3 21 4 5 6 7 8 9 10 11 12 13 14 15 16 14 17 18 19 20 22 24 25 23 26 27 28 29 30 31 32 30 33 34 35 36 1.5107 1.2655 1.8468 1.5277 1.1058 1.1026 1.4608 1.5437 1.102 1.1031 1.5384 1.1066 1.1068 1.5391 1.1045 1.1014 1.5315 1.1031 1.1037 1.1052 1.1025 1.5695 1.5475 1.0902 1.4444 1.0993 1.0971 1.4938 1.0932 1.531 1.1014 1.1012 1.5336 1.1095 1.1035 1.1023 1.1009 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 3 3 3 11 11 12 4 4 4 14 14 15 7 7 7 14 14 17 8 8 8 11 11 19 1 1 1 22 22 24 21 21 21 23 23 26 22 22 28 21 21 21 30 30 31 23 23 23 30 30 33 24 24 24 28 28 35 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 11 11 11 11 11 11 14 14 14 14 14 14 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 30 30 30 30 30 30 3 21 21 4 5 6 5 6 6 7 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 14 17 18 17 18 18 11 19 20 19 20 20 22 24 25 24 25 25 23 26 27 26 27 27 28 29 29 30 31 32 31 32 32 30 33 34 33 34 34 28 35 36 35 36 36 132.0284 112.5256 115.3041 111.9274 109.7936 110.0264 110.0666 109.1041 105.7341 156.9903 115.4149 107.7669 108.457 109.2951 109.7035 105.7539 113.0369 108.5304 111.7828 109.8213 108.4147 104.9387 117.212 109.7135 107.9251 109.1042 106.8299 105.3736 116.7836 107.7562 108.4082 108.0584 109.1664 106.1625 118.3767 109.0559 107.4886 109.3084 106.4404 105.3736 109.5443 107.8319 103.9153 114.3595 108.2042 112.4522 95.6533 109.8927 109.8623 115.4617 115.4678 109.5729 119.773 119.1413 119.6 112.2604 109.4395 109.7516 109.0543 110.1204 106.0169 108.9666 112.3474 109.861 110.0386 109.8973 105.6842 108.2352 109.5924 111.3059 110.0064 111.6341 106.052 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 21 21 21 2 21 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 12 12 12 13 13 13 4 4 4 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 1 1 1 24 24 24 25 25 25 1 1 1 22 22 22 25 25 25 21 21 26 26 27 27 22 22 22 29 29 29 21 21 21 31 31 31 32 32 32 23 23 23 33 33 33 34 34 34 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 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 2 2 2 2 2 2 3 3 21 21 21 21 21 21 4 4 4 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 23 23 23 23 23 23 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 4 5 6 4 5 6 7 7 22 24 25 22 24 25 8 9 10 8 9 10 8 9 10 11 12 13 14 15 16 14 15 16 14 15 16 14 17 18 14 17 18 14 17 18 11 19 20 11 19 20 11 19 20 8 19 20 8 19 20 8 19 20 23 26 27 23 26 27 23 26 27 30 31 32 30 31 32 30 31 32 28 29 28 29 28 29 30 33 34 30 33 34 28 35 36 28 35 36 28 35 36 24 35 36 24 35 36 24 35 36 7.4863 130.032 -113.9963 -167.8853 -45.3397 70.632 -20.0307 155.2401 -49.9493 75.0774 -165.3837 133.8523 -101.1211 18.4178 61.6152 -175.945 -61.8965 -60.775 61.6649 175.7134 -176.3724 -53.9326 60.1159 -38.172 83.9114 -160.828 -109.2456 15.8665 130.1902 129.1334 -105.7545 8.5693 13.6067 138.7187 -106.9575 66.3157 -171.9319 -57.4364 -55.0414 66.711 -178.7935 -169.1718 -47.4194 67.0762 84.9856 -40.7596 -154.5199 -40.43 -166.1753 80.0644 -153.8764 80.3784 -33.3819 -69.485 56.138 169.4833 168.9208 -65.4562 47.8892 53.8781 179.5012 -67.1535 177.1081 57.4224 -63.2092 55.9481 -63.7376 175.6308 -70.2247 170.0896 49.458 -121.792 116.9735 1.0214 0.3084 -120.9261 123.1219 124.2371 3.0026 -112.9495 -72.3726 93.6719 42.8312 -151.1243 172.4566 -21.4988 24.1956 -98.0149 144.645 -141.7847 96.0049 -21.3352 -52.4243 67.5506 -175.4585 69.031 -170.9941 -54.0032 -175.0294 -55.0546 61.9364 42.1812 -77.5339 165.0161 165.7754 46.0603 -71.3896 -78.2459 162.039 44.5891 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 320 A 306 A 504 320 903.2684131034 36 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 8 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.18259 0.00103 0.00153 0.00201 0.00234 0.00327 0.00364 0.00441 0.00456 0.00618 0.01049 0.01224 0.01941 0.02253 0.02528 0.02579 0.03032 0.03453 0.03535 0.03629 0.03714 0.03812 0.03845 0.03874 0.03929 0.04038 0.04156 0.04214 0.04257 0.04450 0.04567 0.04701 0.04893 0.05554 0.05728 0.06209 0.06354 0.06554 0.06755 0.06909 0.07271 0.07353 0.07652 0.07680 0.07867 0.07971 0.08212 0.08470 0.08611 0.08795 0.09214 0.09752 0.09897 0.10659 0.11198 0.11227 0.11399 0.11915 0.12103 0.15431 0.16538 0.17628 0.18346 0.19491 0.20724 0.21972 0.25658 0.25761 0.26946 0.27082 0.27405 0.27983 0.28390 0.28848 0.29205 0.31099 0.32038 0.32346 0.32564 0.32995 0.33036 0.33112 0.33156 0.33304 0.33433 0.33446 0.33475 0.33524 0.33670 0.33677 0.33801 0.33871 0.33920 0.34026 0.34294 0.34345 0.34624 0.35132 0.36271 0.36490 0.36834 0.81418 2.524369602e-14 0.00000000e+00 Linear search 1 2 0.00001962 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 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 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 2.81492 2.35515 3.82236 2.89556 2.08918 2.08258 2.75850 2.91652 2.08332 2.08470 2.90737 2.08717 2.08783 2.92065 2.08731 2.08121 2.90044 2.08422 2.08535 2.08825 2.08264 2.86095 2.89264 2.05864 2.77841 2.07619 2.07195 2.83065 2.06407 2.89487 2.08223 2.08282 2.89784 2.09323 2.08433 2.08272 2.07994 2.40805 1.85228 2.01741 1.94433 1.91227 1.93026 1.92165 1.90692 1.84595 2.81060 2.02678 1.87565 1.89393 1.90149 1.90932 1.84833 1.93515 1.90774 1.95287 1.91487 1.90424 1.84681 2.06485 1.91371 1.86879 1.90819 1.85700 1.83674 2.03024 1.88025 1.89667 1.89147 1.90345 1.85388 2.07579 1.90749 1.86715 1.90847 1.85248 1.83682 1.88987 1.78677 1.66633 2.05161 1.97717 2.02923 1.52570 1.99337 1.96602 2.02546 2.01097 1.91671 2.09456 2.07915 2.10025 1.93425 1.90392 1.93869 1.91403 1.92187 1.84905 1.88787 1.96045 1.91522 1.92689 1.92090 1.85259 1.87887 1.91088 1.94953 1.91665 1.95640 1.85148 -0.01797 2.11269 -2.14234 -3.03590 -0.90524 1.12292 -0.30387 2.70596 -0.74250 1.43620 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-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 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 2.81492 2.35515 3.82236 2.89556 2.08918 2.08257 2.75850 2.91652 2.08332 2.08470 2.90737 2.08717 2.08783 2.92065 2.08731 2.08121 2.90044 2.08422 2.08535 2.08825 2.08264 2.86095 2.89264 2.05864 2.77841 2.07619 2.07195 2.83065 2.06407 2.89487 2.08223 2.08282 2.89784 2.09323 2.08433 2.08272 2.07994 2.40805 1.85228 2.01741 1.94433 1.91227 1.93026 1.92165 1.90692 1.84595 2.81060 2.02678 1.87565 1.89393 1.90149 1.90932 1.84833 1.93515 1.90774 1.95287 1.91487 1.90424 1.84681 2.06485 1.91371 1.86879 1.90819 1.85700 1.83674 2.03024 1.88025 1.89667 1.89147 1.90345 1.85388 2.07579 1.90749 1.86715 1.90847 1.85248 1.83682 1.88987 1.78677 1.66633 2.05160 1.97717 2.02923 1.52570 1.99337 1.96603 2.02546 2.01097 1.91671 2.09456 2.07915 2.10025 1.93425 1.90392 1.93869 1.91403 1.92187 1.84905 1.88787 1.96045 1.91522 1.92689 1.92090 1.85259 1.87887 1.91088 1.94953 1.91665 1.95640 1.85148 -0.01798 2.11268 -2.14235 -3.03591 -0.90525 1.12290 -0.30386 2.70597 -0.74248 1.43622 -2.77988 2.49081 -1.61368 0.45341 1.01251 -3.13719 -1.14583 -1.11272 1.02076 3.01212 -3.13282 -0.99934 0.99203 -0.45659 1.65654 -2.58690 -1.77210 0.43164 2.41569 2.39128 -1.68815 0.29589 0.37823 2.58198 -1.71716 1.02431 -3.13255 -1.13097 -1.08461 1.04172 3.04330 -3.10043 -0.97410 1.02748 1.62146 -0.58605 -2.56630 -0.58495 -2.79245 1.51048 -2.56025 1.51543 -0.46483 -1.34433 0.86271 2.83596 2.81846 -1.25769 0.71556 0.80743 3.01447 -1.29547 -3.11423 1.11824 -1.08411 1.15712 -0.89360 -3.09595 -1.28917 2.94330 0.74095 -2.28699 1.88717 -0.14466 -0.21934 -2.32836 1.92300 2.20648 0.09746 -1.93437 -1.34839 1.64821 0.67232 -2.61427 2.94727 -0.33931 0.47938 -1.65165 2.57520 -2.51545 1.63670 -0.41964 -0.80196 1.28087 -2.95685 1.30106 -2.89930 -0.85382 -2.95403 -0.87120 1.17427 0.69570 -1.38345 2.84638 2.84720 0.76805 -1.28531 -1.39656 2.80748 0.75412 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000090 0.000020 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -7.791139e-12 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 1 1 1 2 2 2 3 4 4 4 7 7 7 8 8 8 11 11 11 14 14 21 21 21 22 22 22 23 23 24 24 24 28 28 28 30 30 2 3 21 4 5 6 7 8 9 10 11 12 13 14 15 16 14 17 18 19 20 22 24 25 23 26 27 28 29 30 31 32 30 33 34 35 36 1.4896 1.2463 2.0227 1.5323 1.1055 1.1021 1.4597 1.5434 1.1024 1.1032 1.5385 1.1045 1.1048 1.5455 1.1046 1.1013 1.5348 1.1029 1.1035 1.1051 1.1021 1.5139 1.5307 1.0894 1.4703 1.0987 1.0964 1.4979 1.0923 1.5319 1.1019 1.1022 1.5335 1.1077 1.103 1.1021 1.1007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 3 3 3 11 11 12 4 4 4 14 14 15 7 7 7 14 14 17 8 8 8 11 11 19 1 1 1 22 22 24 21 21 21 23 23 26 22 22 28 21 21 21 30 30 31 23 23 23 30 30 33 24 24 24 28 28 35 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 11 11 11 11 11 11 14 14 14 14 14 14 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 30 30 30 30 30 30 3 21 21 4 5 6 5 6 6 7 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 14 17 18 17 18 18 11 19 20 19 20 20 22 24 25 24 25 25 23 26 27 26 27 27 28 29 29 30 31 32 31 32 32 30 33 34 33 34 34 28 35 36 35 36 36 137.9708 106.1277 115.589 111.4021 109.5652 110.5957 110.1023 109.2583 105.7649 161.0353 116.1259 107.4669 108.5143 108.9474 109.3961 105.9016 110.876 109.3053 111.8913 109.7142 109.1052 105.8144 118.3072 109.6476 107.0738 109.3312 106.398 105.2373 116.324 107.7303 108.6715 108.3733 109.0598 106.2195 118.9339 109.2912 106.9801 109.3471 106.139 105.2423 108.2817 102.3742 95.474 117.5484 113.2833 116.2661 87.4161 114.2116 112.6449 116.0505 115.2203 109.8192 120.0094 119.1267 120.3356 110.8245 109.0866 111.0788 109.6658 110.1149 105.9429 108.1673 112.3256 109.7343 110.4025 110.0593 106.1457 107.6515 109.4851 111.6997 109.8159 112.0936 106.0818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 21 21 21 2 21 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 12 12 12 13 13 13 4 4 4 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 1 1 1 24 24 24 25 25 25 1 1 1 22 22 22 25 25 25 21 21 26 26 27 27 22 22 22 29 29 29 21 21 21 31 31 31 32 32 32 23 23 23 33 33 33 34 34 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 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 2 2 2 2 2 2 3 3 21 21 21 21 21 21 4 4 4 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 23 23 23 23 23 23 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 4 5 6 4 5 6 7 7 22 24 25 22 24 25 8 9 10 8 9 10 8 9 10 11 12 13 14 15 16 14 15 16 14 15 16 14 17 18 14 17 18 14 17 18 11 19 20 11 19 20 11 19 20 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0306336908 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.14979999999997 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0.3422517 0.3230955 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= 320 320 320 320 320 MxSgAt= 36 MxSgA2= 36. 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= 320 319 320 320 320 MxSgAt= 36 MxSgA2= 36. 1 0.9207 Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 10862 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= 108 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 2.68D-14 1.00D-09 XBig12= 1.74D+02 5.28D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 2.68D-14 1.00D-09 XBig12= 1.03D+01 4.22D-01. 108 vectors produced by pass 2 Test12= 2.68D-14 1.00D-09 XBig12= 5.21D-01 1.22D-01. 108 vectors produced by pass 3 Test12= 2.68D-14 1.00D-09 XBig12= 7.60D-03 6.90D-03. 108 vectors produced by pass 4 Test12= 2.68D-14 1.00D-09 XBig12= 7.46D-05 6.60D-04. 108 vectors produced by pass 5 Test12= 2.68D-14 1.00D-09 XBig12= 6.69D-07 6.58D-05. 108 vectors produced by pass 6 Test12= 2.68D-14 1.00D-09 XBig12= 5.25D-09 4.79D-06. 47 vectors produced by pass 7 Test12= 2.68D-14 1.00D-09 XBig12= 3.45D-11 3.68D-07. 5 vectors produced by pass 8 Test12= 2.68D-14 1.00D-09 XBig12= 2.46D-13 3.28D-08. 3 vectors produced by pass 9 Test12= 2.68D-14 1.00D-09 XBig12= 2.03D-15 2.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 811 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.010 10.830 137.544 -0.204 0.276 123.354 189.626 13.346 158.373 1.237 -0.283 143.077 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 C C C C H H C C H H C H H C H H H H H H C C C C H H H C H C H H H H H H 13 13 13 13 1 1 13 13 1 1 13 1 1 13 1 1 1 1 1 1 13 13 13 13 1 1 1 13 1 13 1 1 1 1 1 1 0.13348 -0.07769 -0.25121 0.00716 0.00161 0.00262 0.02155 -0.00001 0.00028 -0.00011 -0.02481 -0.00828 -0.02018 0.00122 -0.00001 -0.00024 -0.00043 0.00035 -0.00008 0.00000 -0.01737 -0.03379 0.16460 0.00551 0.00298 0.00871 0.00152 -0.03900 -0.01278 0.01553 -0.00052 -0.00231 0.02325 0.00611 -0.00034 -0.00029 75.02803 -43.66816 -141.20287 4.02352 3.60710 5.85586 12.11535 -0.00612 0.62406 -0.24774 -13.94518 -18.50259 -45.09313 0.68652 -0.02875 -0.52929 -0.96201 0.78594 -0.17500 0.00192 -9.76390 -18.99092 92.52265 3.09808 6.65831 19.46172 3.38912 -21.92017 -28.56623 8.73120 -1.15184 -5.15907 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0.0628 0.0843 -19.74 8.422 11.318 -7.044 3.005 4.039 -6.585 2.809 3.775 1 C 13 0.0292 0.9868 -0.1594 0.4915 0.1246 0.8619 0.8704 -0.1035 -0.4814 -0.0816 0.0398 0.0418 -10.951 5.344 5.607 -3.907 1.907 2.001 -3.653 1.782 1.87 2 C 13 -0.628 0.7576 -0.178 -0.0427 0.1947 0.9799 0.777 0.623 -0.0899 -0.8601 0.3447 0.5154 -115.424 46.262 69.162 -41.186 16.507 24.679 -38.501 15.431 23.07 3 C 13 0.1042 0.99 -0.0955 0.0838 0.0869 0.9927 0.991 -0.1114 -0.0739 -0.0092 0.0011 0.0081 -1.236 0.151 1.085 -0.441 0.054 0.387 -0.412 0.051 0.362 4 C 13 0.4726 0.7647 0.438 0.1541 -0.5611 0.8133 0.8677 -0.3168 -0.383 -0.0086 6.0E-4 0.008 -4.579 0.32 4.259 -1.634 0.114 1.52 -1.527 0.107 1.421 5 H 1 -0.402 -0.6215 0.6725 0.0206 0.7281 0.6852 0.9154 -0.2893 0.2799 -0.0089 8.0E-4 0.0081 -4.756 0.446 4.31 -1.697 0.159 1.538 -1.586 0.149 1.438 6 H 1 0.9969 0.0676 -0.0407 -0.0765 0.9552 -0.2858 0.0195 0.288 0.9574 -0.0289 0.0091 0.0198 -3.882 1.224 2.658 -1.385 0.437 0.948 -1.295 0.408 0.886 7 C 13 -0.3528 0.8646 0.3579 0.6183 0.5025 -0.6044 0.7023 -0.0081 0.7118 -0.0059 0.0027 0.0032 -0.791 0.358 0.433 -0.282 0.128 0.155 -0.264 0.119 0.145 8 C 13 -0.1166 0.9858 -0.1208 0.7578 0.1669 0.6308 -0.642 0.018 0.7665 -0.0027 0.0012 0.0015 -1.43 0.627 0.803 -0.51 0.224 0.287 -0.477 0.209 0.268 9 H 1 -0.3372 0.8585 -0.3865 0.0857 0.4368 0.8955 0.9375 0.2689 -0.2208 -0.0086 0.0039 0.0047 -4.574 2.08 2.494 -1.632 0.742 0.89 -1.526 0.694 0.832 10 H 1 -0.6037 0.2578 0.7544 0.7919 0.3032 0.5301 -0.0921 0.9174 -0.3871 -0.0332 0.0156 0.0176 -4.451 2.092 2.359 -1.588 0.747 0.842 -1.485 0.698 0.787 11 C 13 0.8925 0.2537 0.3729 -0.4206 0.1697 0.8912 -0.1628 0.9523 -0.2582 -0.0138 0.0054 0.0084 -7.376 2.886 4.49 -2.632 1.03 1.602 -2.46 0.963 1.498 12 H 1 0.6135 0.7675 -0.1858 0.6828 -0.6338 -0.3633 0.3966 -0.096 0.9129 -0.0183 0.0086 0.0097 -9.741 4.58 5.161 -3.476 1.634 1.842 -3.249 1.528 1.722 13 H 1 0.7374 -0.5363 -0.4105 0.6696 0.6603 0.3401 0.0886 -0.5257 0.846 -0.0058 0.0022 0.0036 -0.776 0.298 0.478 -0.277 0.106 0.17 -0.259 0.099 0.159 14 C 13 -0.1359 0.8024 0.5811 0.0525 -0.5799 0.813 0.9893 0.141 0.0367 -0.0057 0.0023 0.0033 -3.033 1.247 1.786 -1.082 0.445 0.637 -1.012 0.416 0.596 15 H 1 -0.3784 0.8755 0.3006 0.0183 -0.3177 0.948 0.9255 0.3642 0.1042 -0.0024 0.0011 0.0013 -1.296 0.605 0.692 -0.462 0.216 0.247 -0.432 0.202 0.231 16 H 1 0.875 0.1808 -0.4491 0.1061 0.8335 0.5422 0.4723 -0.5221 0.7102 -0.0061 0.0024 0.0038 -3.262 1.254 2.008 -1.164 0.447 0.717 -1.088 0.418 0.67 17 H 1 -0.4785 0.0975 0.8727 0.8698 -0.0836 0.4863 0.1204 0.9917 -0.0448 -0.0091 0.0036 0.0056 -4.86 1.897 2.963 -1.734 0.677 1.057 -1.621 0.633 0.988 18 H 1 0.854 -0.5201 -0.0093 0.4161 0.6937 -0.5879 0.3122 0.4982 0.8089 -0.0046 0.0022 0.0024 -2.479 1.186 1.293 -0.885 0.423 0.461 -0.827 0.396 0.431 19 H 1 0.7297 -0.5159 -0.4488 0.3384 0.8428 -0.4185 0.5942 0.1535 0.7895 -0.0028 0.0012 0.0016 -1.489 0.644 0.845 -0.531 0.23 0.301 -0.497 0.215 0.282 20 H 1 0.9509 -0.1663 0.261 0.0489 0.9135 0.4039 -0.3056 -0.3712 0.8768 -0.2558 0.0822 0.1737 -34.329 11.024 23.305 -12.249 3.934 8.316 -11.451 3.677 7.774 21 C 13 -0.3092 0.5995 0.7382 0.7723 0.6112 -0.1729 0.5549 -0.5167 0.652 -0.0135 -0.0033 0.0168 -1.809 -0.446 2.255 -0.646 -0.159 0.805 -0.604 -0.149 0.752 22 C 13 0.7562 -0.239 0.6091 -0.1869 0.8132 0.5512 0.627 0.5306 -0.5703 -0.511 -0.4934 1.0045 -68.577 -66.212 134.789 -24.47 -23.626 48.096 -22.875 -22.086 44.961 23 C 13 0.6497 0.2829 0.7056 -0.0132 0.9323 -0.3615 0.7601 -0.2255 -0.6094 -0.0124 -0.0022 0.0145 -1.659 -0.292 1.951 -0.592 -0.104 0.696 -0.553 -0.098 0.651 24 C 13 -0.6293 0.7703 0.1031 0.4939 0.2939 0.8183 0.6001 0.5659 -0.5654 -0.0236 0.0042 0.0195 -12.602 2.219 10.383 -4.497 0.792 3.705 -4.204 0.74 3.463 25 H 1 0.7061 0.6428 -0.2972 0.0584 0.3654 0.929 0.7057 -0.6733 0.2204 -0.0128 -0.0043 0.0172 -6.843 -2.308 9.151 -2.442 -0.824 3.265 -2.283 -0.77 3.053 26 H 1 -0.6993 -0.0461 0.7134 0.005 0.9976 0.0693 0.7148 -0.052 0.6974 -0.012 -0.0051 0.0172 -6.416 -2.747 9.163 -2.289 -0.98 3.27 -2.14 -0.916 3.056 27 H 1 0.8579 -0.5108 0.0553 0.4944 0.7916 -0.3591 0.1397 0.3355 0.9316 -0.0111 7.0E-4 0.0104 -1.496 0.097 1.399 -0.534 0.034 0.499 -0.499 0.032 0.467 28 C 13 0.6785 0.0213 0.7342 0.6363 0.4825 -0.602 -0.3671 0.8756 0.3139 -0.0665 -0.0022 0.0686 -35.464 -1.163 36.627 -12.655 -0.415 13.069 -11.83 -0.388 12.217 29 H 1 0.608 0.7843 0.1233 0.4535 -0.4705 0.7569 0.6517 -0.4043 -0.6417 -0.0185 -0.0136 0.0321 -2.483 -1.829 4.312 -0.886 -0.653 1.539 -0.828 -0.61 1.438 30 C 13 0.7688 0.1188 0.6284 -0.1779 0.9835 0.0318 -0.6143 -0.1362 0.7773 -0.0086 -0.0016 0.0102 -4.608 -0.833 5.441 -1.644 -0.297 1.941 -1.537 -0.278 1.815 31 H 1 0.4826 0.5817 0.6548 -0.1585 0.7933 -0.5879 0.8614 -0.1799 -0.475 -0.0074 0.0011 0.0063 -3.926 0.584 3.343 -1.401 0.208 1.193 -1.31 0.195 1.115 32 H 1 0.7054 -0.6981 0.1226 -0.4896 -0.3549 0.7965 0.5125 0.6219 0.5921 -0.0089 -0.0064 0.0154 -4.764 -3.428 8.192 -1.7 -1.223 2.923 -1.589 -1.143 2.733 33 H 1 0.3092 0.9429 -0.1241 0.8532 -0.3326 -0.4018 0.4201 -0.0183 0.9073 -0.0077 -0.0075 0.0152 -4.097 -4.025 8.122 -1.462 -1.436 2.898 -1.367 -1.343 2.709 34 H 1 0.866 0.4834 0.1284 0.1223 -0.4536 0.8828 -0.4849 0.7487 0.4519 -0.0067 -0.0026 0.0093 -3.6 -1.382 4.982 -1.285 -0.493 1.778 -1.201 -0.461 1.662 35 H 1 -2.63264918e-01 1.35114608e-01 1.90485011e-01 2.10009992e+02 1.08304322e+01 1.37543978e+02 -2.03769323e-01 2.76069531e-01 1.23353598e+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 32 33 34 35 36 6 6 6 6 1 1 6 6 1 1 6 1 1 6 1 1 1 1 1 1 6 6 6 6 1 1 1 6 1 6 1 1 1 1 1 1 0.068305505 0.011220104 0.008271222 -0.002644636 -0.004634966 0.001529248 -0.017044209 -0.024594937 0.006669784 -0.000510378 0.001466907 -0.000306275 0.000067111 -0.001084812 0.000344785 0.000898383 -0.001036852 -0.000176141 -0.005022372 0.002506052 -0.004594517 0.000001406 0.000296460 0.000197309 -0.000453131 -0.000181928 -0.000095650 -0.000262398 0.000059934 -0.000234631 0.000308392 -0.000153592 0.000219622 -0.001565540 -0.000488022 0.000641816 0.002106900 0.001163285 0.000013151 -0.000334017 0.000064688 -0.000079648 0.000017602 0.000021792 0.000035441 0.000020423 -0.000157814 0.000013016 0.000214225 0.000145533 -0.000209644 0.000000636 0.000043388 -0.000011494 -0.000011275 -0.000022411 0.000039623 0.000060038 -0.000039476 -0.000025393 -0.050481786 0.026084547 -0.019966835 -0.027983232 -0.005962500 0.014017759 0.036265049 -0.002964968 -0.004245958 -0.002585030 0.001823135 -0.002561751 -0.002420032 -0.003503292 0.000435934 0.002119797 0.001151426 -0.001437437 0.001008208 0.000311503 -0.000198205 0.000409116 0.001180033 0.002250295 0.000812263 0.000163650 -0.000199225 -0.000732229 -0.001364400 -0.000186455 0.000045078 -0.000449994 0.000088802 -0.000250731 -0.000216954 0.000392736 -0.000294906 -0.000561526 -0.000622616 -0.000054777 0.000084702 0.000028360 -0.000051656 0.000042249 0.000045637 0.000042203 -0.000410945 -0.000082666 0.068305505 0.010513912 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.8199 Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 10862 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= 108 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 2.68D-14 1.00D-09 XBig12= 2.13D+02 6.91D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 2.68D-14 1.00D-09 XBig12= 1.60D+01 5.62D-01. 108 vectors produced by pass 2 Test12= 2.68D-14 1.00D-09 XBig12= 8.63D-01 1.44D-01. 108 vectors produced by pass 3 Test12= 2.68D-14 1.00D-09 XBig12= 1.26D-02 8.37D-03. 108 vectors produced by pass 4 Test12= 2.68D-14 1.00D-09 XBig12= 1.21D-04 8.45D-04. 108 vectors produced by pass 5 Test12= 2.68D-14 1.00D-09 XBig12= 1.03D-06 9.23D-05. 108 vectors produced by pass 6 Test12= 2.68D-14 1.00D-09 XBig12= 8.25D-09 7.19D-06. 49 vectors produced by pass 7 Test12= 2.68D-14 1.00D-09 XBig12= 5.37D-11 4.95D-07. 5 vectors produced by pass 8 Test12= 2.68D-14 1.00D-09 XBig12= 3.80D-13 4.96D-08. 3 vectors produced by pass 9 Test12= 2.68D-14 1.00D-09 XBig12= 3.22D-15 4.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 813 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5040 Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 10862 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= 108 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 2.68D-14 1.00D-09 XBig12= 2.70D+02 9.32D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 2.68D-14 1.00D-09 XBig12= 2.92D+01 6.95D-01. 108 vectors produced by pass 2 Test12= 2.68D-14 1.00D-09 XBig12= 1.44D+00 2.26D-01. 108 vectors produced by pass 3 Test12= 2.68D-14 1.00D-09 XBig12= 2.21D-02 1.88D-02. 108 vectors produced by pass 4 Test12= 2.68D-14 1.00D-09 XBig12= 2.10D-04 1.07D-03. 108 vectors produced by pass 5 Test12= 2.68D-14 1.00D-09 XBig12= 1.77D-06 1.04D-04. 108 vectors produced by pass 6 Test12= 2.68D-14 1.00D-09 XBig12= 1.51D-08 8.59D-06. 46 vectors produced by pass 7 Test12= 2.68D-14 1.00D-09 XBig12= 9.70D-11 5.50D-07. 6 vectors produced by pass 8 Test12= 2.68D-14 1.00D-09 XBig12= 6.98D-13 6.07D-08. 3 vectors produced by pass 9 Test12= 2.68D-14 1.00D-09 XBig12= 5.74D-15 4.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 811 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5163 Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 10862 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= 108 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 2.68D-14 1.00D-09 XBig12= 2.73D+02 9.22D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 2.68D-14 1.00D-09 XBig12= 2.96D+01 6.70D-01. 108 vectors produced by pass 2 Test12= 2.68D-14 1.00D-09 XBig12= 1.48D+00 2.24D-01. 108 vectors produced by pass 3 Test12= 2.68D-14 1.00D-09 XBig12= 2.25D-02 1.68D-02. 108 vectors produced by pass 4 Test12= 2.68D-14 1.00D-09 XBig12= 2.21D-04 1.33D-03. 108 vectors produced by pass 5 Test12= 2.68D-14 1.00D-09 XBig12= 1.94D-06 1.23D-04. 108 vectors produced by pass 6 Test12= 2.68D-14 1.00D-09 XBig12= 1.67D-08 8.35D-06. 47 vectors produced by pass 7 Test12= 2.68D-14 1.00D-09 XBig12= 1.08D-10 6.66D-07. 6 vectors produced by pass 8 Test12= 2.68D-14 1.00D-09 XBig12= 7.53D-13 7.14D-08. 2 vectors produced by pass 9 Test12= 2.68D-14 1.00D-09 XBig12= 6.09D-15 6.19D-09. InvSVY: IOpt=1 It= 1 EMax= 9.05D-15 Solved reduced A of dimension 811 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5185 Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 10862 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= 108 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 2.68D-14 1.00D-09 XBig12= 2.72D+02 9.24D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 2.68D-14 1.00D-09 XBig12= 2.92D+01 6.75D-01. 108 vectors produced by pass 2 Test12= 2.68D-14 1.00D-09 XBig12= 1.45D+00 2.19D-01. 108 vectors produced by pass 3 Test12= 2.68D-14 1.00D-09 XBig12= 2.21D-02 1.72D-02. 108 vectors produced by pass 4 Test12= 2.68D-14 1.00D-09 XBig12= 2.16D-04 1.23D-03. 108 vectors produced by pass 5 Test12= 2.68D-14 1.00D-09 XBig12= 1.89D-06 1.17D-04. 108 vectors produced by pass 6 Test12= 2.68D-14 1.00D-09 XBig12= 1.63D-08 9.31D-06. 48 vectors produced by pass 7 Test12= 2.68D-14 1.00D-09 XBig12= 1.06D-10 6.78D-07. 6 vectors produced by pass 8 Test12= 2.68D-14 1.00D-09 XBig12= 7.35D-13 7.37D-08. 2 vectors produced by pass 9 Test12= 2.68D-14 1.00D-09 XBig12= 5.83D-15 6.91D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 812 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5191 Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 10862 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= 108 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 2.68D-14 1.00D-09 XBig12= 2.72D+02 9.24D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 2.68D-14 1.00D-09 XBig12= 2.91D+01 6.74D-01. 108 vectors produced by pass 2 Test12= 2.68D-14 1.00D-09 XBig12= 1.45D+00 2.19D-01. 108 vectors produced by pass 3 Test12= 2.68D-14 1.00D-09 XBig12= 2.21D-02 1.72D-02. 108 vectors produced by pass 4 Test12= 2.68D-14 1.00D-09 XBig12= 2.15D-04 1.22D-03. 108 vectors produced by pass 5 Test12= 2.68D-14 1.00D-09 XBig12= 1.88D-06 1.16D-04. 108 vectors produced by pass 6 Test12= 2.68D-14 1.00D-09 XBig12= 1.62D-08 9.41D-06. 48 vectors produced by pass 7 Test12= 2.68D-14 1.00D-09 XBig12= 1.05D-10 6.83D-07. 6 vectors produced by pass 8 Test12= 2.68D-14 1.00D-09 XBig12= 7.32D-13 7.39D-08. 2 vectors produced by pass 9 Test12= 2.68D-14 1.00D-09 XBig12= 5.82D-15 6.94D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 812 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5191 Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 10862 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= 108 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 2.68D-14 1.00D-09 XBig12= 2.72D+02 9.24D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 2.68D-14 1.00D-09 XBig12= 2.91D+01 6.74D-01. 108 vectors produced by pass 2 Test12= 2.68D-14 1.00D-09 XBig12= 1.45D+00 2.19D-01. 108 vectors produced by pass 3 Test12= 2.68D-14 1.00D-09 XBig12= 2.21D-02 1.72D-02. 108 vectors produced by pass 4 Test12= 2.68D-14 1.00D-09 XBig12= 2.15D-04 1.22D-03. 108 vectors produced by pass 5 Test12= 2.68D-14 1.00D-09 XBig12= 1.88D-06 1.16D-04. 108 vectors produced by pass 6 Test12= 2.68D-14 1.00D-09 XBig12= 1.62D-08 9.41D-06. 48 vectors produced by pass 7 Test12= 2.68D-14 1.00D-09 XBig12= 1.05D-10 6.83D-07. 6 vectors produced by pass 8 Test12= 2.68D-14 1.00D-09 XBig12= 7.32D-13 7.40D-08. 2 vectors produced by pass 9 Test12= 2.68D-14 1.00D-09 XBig12= 5.82D-15 6.93D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 812 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -545.869454242250 -545.927172935361 -0.057718693112 -545.989655899059 -0.062482963697 -545.998200004936 -0.008544105877 -545.999411135774 -0.001211130839 -546.000224450422 -0.000813314647 -546.000613264275 -0.000388813853 -546.000830624072 -0.000217359798 -546.000911378379 -0.000080754306 -546.000939463394 -0.000028085015 -546.000948518158 -0.000009054764 -546.000951636323 -0.000003118165 -546.000952436083 -0.000000799760 -546.000952635174 -0.000000199091 -546.000952669733 -0.000000034559 -546.000952674724 -0.000000004990 -546.000952675454 -0.000000000730 -546.000952675527 -0.000000000074 -546.000952675553 -0.000000000026 -546.000952675552 0.000000000001 -546.000952676 20 0.5191 5.391757772914e+02 -3.062971683728e+03 1.076686608688e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221012346 LenY= 3220909505 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. 0.5191 Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 10862 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= 108 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 2.68D-14 1.00D-09 XBig12= 2.72D+02 9.24D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 2.68D-14 1.00D-09 XBig12= 2.91D+01 6.74D-01. 108 vectors produced by pass 2 Test12= 2.68D-14 1.00D-09 XBig12= 1.45D+00 2.19D-01. 108 vectors produced by pass 3 Test12= 2.68D-14 1.00D-09 XBig12= 2.21D-02 1.72D-02. 108 vectors produced by pass 4 Test12= 2.68D-14 1.00D-09 XBig12= 2.15D-04 1.22D-03. 108 vectors produced by pass 5 Test12= 2.68D-14 1.00D-09 XBig12= 1.88D-06 1.16D-04. 108 vectors produced by pass 6 Test12= 2.68D-14 1.00D-09 XBig12= 1.62D-08 9.41D-06. 48 vectors produced by pass 7 Test12= 2.68D-14 1.00D-09 XBig12= 1.05D-10 6.83D-07. 6 vectors produced by pass 8 Test12= 2.68D-14 1.00D-09 XBig12= 7.32D-13 7.40D-08. 2 vectors produced by pass 9 Test12= 2.68D-14 1.00D-09 XBig12= 5.82D-15 6.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 812 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.539 16.217 139.676 -2.454 1.100 123.375 235.611 23.556 162.924 -2.084 1.533 143.664 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 C C C C H H C C H H C H H C H H H H H H C C C C H H H C H C H H H H H H 13 13 13 13 1 1 13 13 1 1 13 1 1 13 1 1 1 1 1 1 13 13 13 13 1 1 1 13 1 13 1 1 1 1 1 1 0.16570 -0.05011 -0.14056 0.01317 0.00184 0.00214 0.02004 -0.00001 0.00052 -0.00012 -0.02678 -0.00316 -0.01203 0.00017 -0.00003 -0.00029 -0.00072 0.00031 -0.00004 0.00005 -0.03146 -0.01217 0.10374 0.01380 0.00749 0.00407 0.00053 -0.02742 -0.00919 0.00863 -0.00138 -0.00488 0.01618 0.00369 -0.00022 -0.00033 93.13663 -28.16570 -79.00960 7.40210 4.10309 4.79056 11.26288 -0.00830 1.15246 -0.25729 -15.05039 -7.07206 -26.89037 0.09835 -0.06236 -0.64935 -1.60363 0.69994 -0.08710 0.10270 -17.68424 -6.83807 58.31441 7.75532 16.74997 9.09108 1.17485 -15.41364 -20.54128 4.84918 -3.08190 -10.89649 36.16565 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-22.718 -1.766 24.484 -8.106 -0.63 8.736 -7.578 -0.589 8.167 1 C 13 0.0703 0.9958 0.0584 0.6035 -0.0891 0.7924 0.7943 -0.0204 -0.6072 -0.0499 0.024 0.0259 -6.7 3.222 3.478 -2.391 1.15 1.241 -2.235 1.075 1.16 2 C 13 -0.7028 0.7105 0.0354 0.0332 -0.0169 0.9993 0.7106 0.7035 -0.0117 -0.5469 0.2058 0.3411 -73.39 27.621 45.769 -26.187 9.856 16.332 -24.48 9.213 15.267 3 C 13 0.3295 0.9419 0.0659 0.0168 -0.0757 0.997 0.944 -0.3274 -0.0407 -0.0081 -0.0025 0.0106 -1.087 -0.339 1.425 -0.388 -0.121 0.509 -0.362 -0.113 0.475 4 C 13 0.469 0.545 0.695 -0.1976 0.8317 -0.5188 0.8608 -0.106 -0.4978 -0.0034 -5.0E-4 0.0039 -1.812 -0.262 2.073 -0.646 -0.093 0.74 -0.604 -0.087 0.692 5 H 1 -0.4079 -0.6074 0.6816 0.0399 0.734 0.678 0.9122 -0.3037 0.2752 -0.004 4.0E-4 0.0036 -2.124 0.2 1.923 -0.758 0.071 0.686 -0.708 0.067 0.642 6 H 1 0.9953 0.0624 -0.0737 -0.0765 0.9753 -0.2073 0.0589 0.2119 0.9755 -0.0139 0.0049 0.009 -1.862 0.654 1.209 -0.664 0.233 0.431 -0.621 0.218 0.403 7 C 13 -0.289 0.8495 0.4413 0.0297 -0.4528 0.8911 0.9569 0.2706 0.1056 -0.0036 0.0017 0.002 -0.485 0.223 0.262 -0.173 0.079 0.093 -0.162 0.074 0.087 8 C 13 -0.0308 0.9986 0.0438 0.336 -0.031 0.9414 0.9414 0.0437 -0.3346 -9.0E-4 3.0E-4 6.0E-4 -0.461 0.146 0.315 -0.165 0.052 0.113 -0.154 0.049 0.105 9 H 1 -0.1633 0.9645 -0.2076 -0.473 0.1081 0.8744 0.8658 0.241 0.4385 -0.0043 0.0015 0.0028 -2.307 0.812 1.495 -0.823 0.29 0.533 -0.77 0.271 0.499 10 H 1 -0.6563 0.1824 0.7321 0.747 0.0204 0.6645 0.1063 0.983 -0.1496 -0.0295 0.0145 0.015 -3.96 1.948 2.013 -1.413 0.695 0.718 -1.321 0.65 0.671 11 C 13 0.8531 0.3505 0.3864 -0.5099 0.4034 0.7598 -0.1104 0.8452 -0.5229 -0.0086 0.0035 0.0052 -4.598 1.845 2.753 -1.641 0.658 0.982 -1.534 0.615 0.918 12 H 1 0.5388 0.824 -0.1752 0.6973 -0.5529 -0.4562 0.4728 -0.1236 0.8725 -0.0108 0.0051 0.0057 -5.772 2.734 3.038 -2.059 0.975 1.084 -1.925 0.912 1.013 13 H 1 0.7897 -0.4636 -0.4017 0.6052 0.6958 0.3868 0.1002 -0.5486 0.8301 -0.0042 0.0018 0.0024 -0.564 0.24 0.324 -0.201 0.086 0.116 -0.188 0.08 0.108 14 C 13 -0.1262 0.7453 0.6547 0.5866 -0.4762 0.6551 0.8 0.4667 -0.3771 -0.0032 0.0013 0.0019 -1.715 0.715 1.0 -0.612 0.255 0.357 -0.572 0.239 0.334 15 H 1 -0.3789 0.8475 0.3717 0.5507 -0.1163 0.8265 0.7438 0.5179 -0.4227 -0.0015 6.0E-4 9.0E-4 -0.782 0.328 0.454 -0.279 0.117 0.162 -0.261 0.109 0.151 16 H 1 0.8919 0.3071 -0.3321 0.0024 0.7309 0.6825 0.4523 -0.6095 0.6511 -0.0042 0.0014 0.0028 -2.26 0.758 1.502 -0.807 0.271 0.536 -0.754 0.253 0.501 17 H 1 -0.4183 -0.0165 0.9082 0.9079 -0.038 0.4174 0.0276 0.9991 0.0309 -0.0057 0.0019 0.0038 -3.059 1.038 2.02 -1.091 0.371 0.721 -1.02 0.346 0.674 18 H 1 0.8596 -0.5103 0.0262 -0.3604 -0.5692 0.7391 0.3622 0.6447 0.6731 -0.0035 0.0017 0.0019 -1.891 0.882 1.009 -0.675 0.315 0.36 -0.631 0.294 0.337 19 H 1 0.7759 -0.4839 -0.4048 0.3511 0.8643 -0.3601 0.5241 0.1373 0.8405 -0.0018 8.0E-4 0.0011 -0.981 0.413 0.568 -0.35 0.147 0.203 -0.327 0.138 0.189 20 H 1 0.9672 -0.2389 0.0859 0.1286 0.7529 0.6454 -0.2189 -0.6132 0.759 -0.3849 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AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;28;30;5;6;9;10;12;13;15;16;17;18;19;20;25;26;27;29;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1501,.6912,.0143;-2.219,2.1592,-.2287;-2.9406,-.2562,.1898;-3.67,2.6461,-.3032;-1.6799,2.6933,.5752;-1.6989,2.4222,-1.164;-4.1628,-.9978,.4847;-4.5446,2.3686,.9377;-3.6453,3.7327,-.4881;-4.1443,2.1988,-1.1932;-5.0877,-.1856,1.4077;-4.6874,-1.2276,-.4598;-3.9489,-1.9741,.9555;-5.5376,1.1855,.8848;-3.9015,2.2666,1.83;-5.1473,3.2727,1.1173;-5.986,-.7948,1.6035;-4.5867,-.053,2.3819;-5.921,1.0765,-.1459;-6.4125,1.4724,1.4905;-.1931,.2579,.2856;.6101,1.0237,-.7442;1.8104,.3827,-.1873;.0208,.6148,1.7587;-.2886,-.8026,.0555;.5534,2.1158,-.6387;.3614,.7362,-1.7726;2.3924,.8746,1.1023;2.1864,-.5333,-.6484;1.2617,1.4964,1.9308;.1415,-.3131,2.3404;-.8647,1.121,2.1765;3.2047,1.6107,.9437;2.8449,.0322,1.652;1.0446,2.5126,1.5634;1.5379,1.6079,2.9904; Gaussian 16 GINC-N6364 ZW519 F-TS-cyclooctyne-fo_tight_redo_2 ES64L-G16RevC.02 102 C1[X(C14H22)] 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 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;28;30;5;6;9;10;12;13;15;16;17;18;19;20;25;26;27;29;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1501,.6912,.0143;-2.219,2.1592,-.2287;-2.9406,-.2562,.1898;-3.67,2.6461,-.3032;-1.6799,2.6933,.5752;-1.6989,2.4222,-1.164;-4.1628,-.9978,.4847;-4.5446,2.3686,.9377;-3.6453,3.7327,-.4881;-4.1443,2.1988,-1.1932;-5.0877,-.1856,1.4077;-4.6874,-1.2276,-.4598;-3.9489,-1.9741,.9555;-5.5376,1.1855,.8848;-3.9015,2.2666,1.83;-5.1473,3.2727,1.1173;-5.986,-.7948,1.6035;-4.5867,-.053,2.3819;-5.921,1.0765,-.1459;-6.4125,1.4724,1.4905;-.1931,.2579,.2856;.6101,1.0237,-.7442;1.8104,.3827,-.1873;.0208,.6148,1.7587;-.2886,-.8026,.0555;.5534,2.1158,-.6387;.3614,.7362,-1.7726;2.3924,.8746,1.1023;2.1864,-.5333,-.6484;1.2617,1.4964,1.9308;.1415,-.3131,2.3404;-.8647,1.121,2.1765;3.2047,1.6107,.9437;2.8449,.0322,1.652;1.0446,2.5126,1.5634;1.5379,1.6079,2.9904; F-TS-cyclooctyne-fo_tight_redo_2 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 32 33 34 35 36 12 12 12 12 1 1 12 12 1 1 12 1 1 12 1 1 1 1 1 1 12 12 12 12 1 1 1 12 1 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 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 1 1 0 1 1 0 1 1 1 1 1 1 0 0 0 0 1 1 1 0 1 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 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 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/9766420.1.houk_pod_xgold.q/Gau-26340.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 1 1 1 2 2 2 3 4 4 4 7 7 7 8 8 8 11 11 11 14 14 21 21 21 22 22 22 23 23 24 24 24 28 28 28 30 30 2 3 21 4 5 6 7 8 9 10 11 12 13 14 15 16 14 17 18 19 20 22 24 25 23 26 27 28 29 30 31 32 30 33 34 35 36 1.4896 1.2463 2.0227 1.5323 1.1055 1.1021 1.4597 1.5434 1.1024 1.1032 1.5385 1.1045 1.1048 1.5455 1.1046 1.1013 1.5348 1.1029 1.1035 1.1051 1.1021 1.5139 1.5307 1.0894 1.4703 1.0987 1.0964 1.4979 1.0923 1.5319 1.1019 1.1022 1.5335 1.1077 1.103 1.1021 1.1007 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 3 3 3 11 11 12 4 4 4 14 14 15 7 7 7 14 14 17 8 8 8 11 11 19 1 1 1 22 22 24 21 21 21 23 23 26 22 22 28 21 21 21 30 30 31 23 23 23 30 30 33 24 24 24 28 28 35 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 11 11 11 11 11 11 14 14 14 14 14 14 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 30 30 30 30 30 30 3 21 21 4 5 6 5 6 6 7 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 14 17 18 17 18 18 11 19 20 19 20 20 22 24 25 24 25 25 23 26 27 26 27 27 28 29 29 30 31 32 31 32 32 30 33 34 33 34 34 28 35 36 35 36 36 137.9708 106.1277 115.589 111.4021 109.5652 110.5957 110.1023 109.2583 105.7649 161.0353 116.1259 107.4669 108.5143 108.9474 109.3961 105.9016 110.876 109.3053 111.8913 109.7142 109.1052 105.8144 118.3072 109.6476 107.0738 109.3312 106.398 105.2373 116.324 107.7303 108.6715 108.3733 109.0598 106.2195 118.9339 109.2912 106.9801 109.3471 106.139 105.2423 108.2817 102.3742 95.474 117.5484 113.2833 116.2661 87.4161 114.2116 112.6449 116.0505 115.2203 109.8192 120.0094 119.1267 120.3356 110.8245 109.0866 111.0788 109.6658 110.1149 105.9429 108.1673 112.3256 109.7343 110.4025 110.0593 106.1457 107.6515 109.4851 111.6997 109.8159 112.0936 106.0818 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 21 21 21 2 21 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 12 12 12 13 13 13 4 4 4 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 1 1 1 24 24 24 25 25 25 1 1 1 22 22 22 25 25 25 21 21 26 26 27 27 22 22 22 29 29 29 21 21 21 31 31 31 32 32 32 23 23 23 33 33 33 34 34 34 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 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 28 2 2 2 2 2 2 3 3 21 21 21 21 21 21 4 4 4 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 23 23 23 23 23 23 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 4 5 6 4 5 6 7 7 22 24 25 22 24 25 8 9 10 8 9 10 8 9 10 11 12 13 14 15 16 14 15 16 14 15 16 14 17 18 14 17 18 14 17 18 11 19 20 11 19 20 11 19 20 8 19 20 8 19 20 8 19 20 23 26 27 23 26 27 23 26 27 30 31 32 30 31 32 30 31 32 28 29 28 29 28 29 30 33 34 30 33 34 28 35 36 28 35 36 28 35 36 24 35 36 24 35 36 24 35 36 -1.0296 121.0481 -122.747 -173.944 -51.8663 64.3386 -17.4104 155.04 -42.5421 82.2881 -159.2766 142.7116 -92.4581 25.9772 58.0121 -179.7484 -65.6516 -63.7547 58.4849 172.5816 -179.4976 -57.2581 56.8386 -26.1612 94.9123 -148.2185 -101.5343 24.7311 138.4085 137.0101 -96.7244 16.953 21.6707 147.9361 -98.3865 58.6884 -179.4819 -64.7998 -62.1435 59.6863 174.3683 -177.6417 -55.812 58.87 92.9029 -33.5778 -147.0382 -33.5147 -159.9954 86.5442 -146.6912 86.8281 -26.6323 -77.0242 49.43 162.4885 161.4859 -72.0599 40.9986 46.2627 172.7169 -74.2246 -178.4325 64.0696 -62.1156 66.2979 -51.2001 -177.3852 -73.8641 168.6379 42.4528 -131.0344 108.1278 -8.2874 -12.5668 -133.4046 110.1802 126.4224 5.5846 -110.8306 -77.2572 94.4356 38.521 -149.7862 168.8664 -19.4408 27.4668 -94.6326 147.5481 -144.1245 93.776 -24.0433 -45.9494 73.3879 -169.4151 74.5449 -166.1178 -48.9208 -169.2537 -49.9164 67.2806 39.8604 -79.2658 163.0855 163.1324 44.0061 -73.6426 -80.017 160.8568 43.2081 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.18259 0.00103 0.00153 0.00201 0.00234 0.00327 0.00364 0.00441 0.00456 0.00618 0.01049 0.01224 0.01941 0.02253 0.02528 0.02579 0.03032 0.03453 0.03535 0.03629 0.03714 0.03812 0.03845 0.03874 0.03929 0.04038 0.04156 0.04214 0.04257 0.04450 0.04567 0.04701 0.04893 0.05554 0.05728 0.06209 0.06354 0.06554 0.06755 0.06909 0.07271 0.07353 0.07652 0.07680 0.07867 0.07971 0.08212 0.08470 0.08611 0.08795 0.09214 0.09752 0.09897 0.10659 0.11198 0.11227 0.11399 0.11915 0.12103 0.15431 0.16538 0.17628 0.18346 0.19491 0.20724 0.21972 0.25658 0.25761 0.26946 0.27082 0.27405 0.27983 0.28390 0.28848 0.29205 0.31099 0.32038 0.32346 0.32564 0.32995 0.33036 0.33112 0.33156 0.33304 0.33433 0.33446 0.33475 0.33524 0.33670 0.33677 0.33801 0.33871 0.33920 0.34026 0.34294 0.34345 0.34624 0.35132 0.36271 0.36490 0.36834 0.81418 R3 A47 A68 R2 A44 1 0.67505 -0.32099 -0.16331 -0.15233 0.13465 D83 A1 D75 D87 D67 Angle between quadratic step and forces= 64.60 degrees. 1 2 0.00001980 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 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 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 2.81492 2.35515 3.82236 2.89556 2.08918 2.08258 2.75850 2.91652 2.08332 2.08470 2.90737 2.08717 2.08783 2.92065 2.08731 2.08121 2.90044 2.08422 2.08535 2.08825 2.08264 2.86095 2.89264 2.05864 2.77841 2.07619 2.07195 2.83065 2.06407 2.89487 2.08223 2.08282 2.89784 2.09323 2.08433 2.08272 2.07994 2.40805 1.85228 2.01741 1.94433 1.91227 1.93026 1.92165 1.90692 1.84595 2.81060 2.02678 1.87565 1.89393 1.90149 1.90932 1.84833 1.93515 1.90774 1.95287 1.91487 1.90424 1.84681 2.06485 1.91371 1.86879 1.90819 1.85700 1.83674 2.03024 1.88025 1.89667 1.89147 1.90345 1.85388 2.07579 1.90749 1.86715 1.90847 1.85248 1.83682 1.88987 1.78677 1.66633 2.05161 1.97717 2.02923 1.52570 1.99337 1.96602 2.02546 2.01097 1.91671 2.09456 2.07915 2.10025 1.93425 1.90392 1.93869 1.91403 1.92187 1.84905 1.88787 1.96045 1.91522 1.92689 1.92090 1.85259 1.87887 1.91088 1.94953 1.91665 1.95640 1.85148 -0.01797 2.11269 -2.14234 -3.03590 -0.90524 1.12292 -0.30387 2.70596 -0.74250 1.43620 -2.77990 2.49079 -1.61370 0.45339 1.01250 -3.13720 -1.14584 -1.11273 1.02075 3.01212 -3.13282 -0.99934 0.99202 -0.45660 1.65653 -2.58690 -1.77211 0.43164 2.41568 2.39128 -1.68816 0.29588 0.37822 2.58197 -1.71717 1.02431 -3.13255 -1.13097 -1.08461 1.04172 3.04330 -3.10043 -0.97410 1.02748 1.62146 -0.58604 -2.56630 -0.58494 -2.79245 1.51048 -2.56024 1.51544 -0.46482 -1.34433 0.86272 2.83596 2.81846 -1.25768 0.71556 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0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 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 -0.00001 -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 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -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 0.00001 0.00001 0.00001 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 2.81492 2.35515 3.82236 2.89556 2.08918 2.08258 2.75850 2.91652 2.08332 2.08470 2.90737 2.08717 2.08783 2.92065 2.08731 2.08121 2.90044 2.08422 2.08535 2.08825 2.08264 2.86095 2.89264 2.05864 2.77841 2.07619 2.07195 2.83065 2.06407 2.89487 2.08223 2.08282 2.89784 2.09323 2.08433 2.08272 2.07994 2.40805 1.85228 2.01741 1.94433 1.91227 1.93026 1.92165 1.90692 1.84595 2.81060 2.02678 1.87565 1.89393 1.90149 1.90932 1.84833 1.93515 1.90774 1.95287 1.91487 1.90424 1.84681 2.06485 1.91371 1.86879 1.90819 1.85700 1.83674 2.03024 1.88025 1.89667 1.89147 1.90345 1.85388 2.07579 1.90749 1.86715 1.90847 1.85248 1.83682 1.88987 1.78677 1.66633 2.05160 1.97717 2.02923 1.52570 1.99337 1.96603 2.02546 2.01097 1.91671 2.09456 2.07915 2.10025 1.93425 1.90392 1.93869 1.91403 1.92187 1.84905 1.88787 1.96045 1.91522 1.92689 1.92090 1.85259 1.87887 1.91088 1.94953 1.91665 1.95640 1.85148 -0.01798 2.11268 -2.14235 -3.03591 -0.90525 1.12290 -0.30386 2.70597 -0.74248 1.43622 -2.77988 2.49081 -1.61368 0.45341 1.01251 -3.13719 -1.14583 -1.11272 1.02076 3.01212 -3.13282 -0.99934 0.99203 -0.45659 1.65654 -2.58690 -1.77210 0.43164 2.41569 2.39128 -1.68815 0.29589 0.37823 2.58198 -1.71716 1.02431 -3.13255 -1.13097 -1.08461 1.04172 3.04330 -3.10043 -0.97410 1.02748 1.62146 -0.58605 -2.56630 -0.58495 -2.79245 1.51048 -2.56025 1.51543 -0.46483 -1.34433 0.86271 2.83596 2.81846 -1.25769 0.71556 0.80743 3.01447 -1.29547 -3.11423 1.11824 -1.08411 1.15712 -0.89360 -3.09595 -1.28917 2.94330 0.74095 -2.28699 1.88717 -0.14466 -0.21934 -2.32836 1.92300 2.20648 0.09746 -1.93437 -1.34839 1.64821 0.67232 -2.61427 2.94727 -0.33931 0.47938 -1.65165 2.57520 -2.51545 1.63670 -0.41964 -0.80196 1.28087 -2.95685 1.30106 -2.89930 -0.85382 -2.95403 -0.87120 1.17427 0.69570 -1.38345 2.84638 2.84720 0.76805 -1.28531 -1.39656 2.80748 0.75412 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000091 0.000020 0.000015 0.000010 0.000060 0.000040 YES YES NO YES -7.909367e-12 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 1 1 1 2 2 2 3 4 4 4 7 7 7 8 8 8 11 11 11 14 14 21 21 21 22 22 22 23 23 24 24 24 28 28 28 30 30 2 3 21 4 5 6 7 8 9 10 11 12 13 14 15 16 14 17 18 19 20 22 24 25 23 26 27 28 29 30 31 32 30 33 34 35 36 1.4896 1.2463 2.0227 1.5323 1.1055 1.1021 1.4597 1.5434 1.1024 1.1032 1.5385 1.1045 1.1048 1.5455 1.1046 1.1013 1.5348 1.1029 1.1035 1.1051 1.1021 1.5139 1.5307 1.0894 1.4703 1.0987 1.0964 1.4979 1.0923 1.5319 1.1019 1.1022 1.5335 1.1077 1.103 1.1021 1.1007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 3 3 3 11 11 12 4 4 4 14 14 15 7 7 7 14 14 17 8 8 8 11 11 19 1 1 1 22 22 24 21 21 21 23 23 26 22 22 28 21 21 21 30 30 31 23 23 23 30 30 33 24 24 24 28 28 35 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 11 11 11 11 11 11 14 14 14 14 14 14 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 28 28 28 28 28 28 30 30 30 30 30 30 3 21 21 4 5 6 5 6 6 7 8 9 10 9 10 10 11 12 13 12 13 13 14 15 16 15 16 16 14 17 18 17 18 18 11 19 20 19 20 20 22 24 25 24 25 25 23 26 27 26 27 27 28 29 29 30 31 32 31 32 32 30 33 34 33 34 34 28 35 36 35 36 36 137.9708 106.1277 115.589 111.4021 109.5652 110.5957 110.1023 109.2583 105.7649 161.0353 116.1259 107.4669 108.5143 108.9474 109.3961 105.9016 110.876 109.3053 111.8913 109.7142 109.1052 105.8144 118.3072 109.6476 107.0738 109.3312 106.398 105.2373 116.324 107.7303 108.6715 108.3733 109.0598 106.2195 118.9339 109.2912 106.9801 109.3471 106.139 105.2423 108.2817 102.3742 95.474 117.5484 113.2833 116.2661 87.4161 114.2116 112.6449 116.0505 115.2203 109.8192 120.0094 119.1267 120.3356 110.8245 109.0866 111.0788 109.6658 110.1149 105.9429 108.1673 112.3256 109.7343 110.4025 110.0593 106.1457 107.6515 109.4851 111.6997 109.8159 112.0936 106.0818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 21 21 21 2 21 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 12 12 12 13 13 13 4 4 4 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 1 1 1 24 24 24 25 25 25 1 1 1 22 22 22 25 25 25 21 21 26 26 27 27 22 22 22 29 29 29 21 21 21 31 31 31 32 32 32 23 23 23 33 33 33 34 34 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 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 28 28 28 28 28 28 28 28 2 2 2 2 2 2 3 3 21 21 21 21 21 21 4 4 4 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 23 23 23 23 23 23 28 28 28 28 28 28 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 4 5 6 4 5 6 7 7 22 24 25 22 24 25 8 9 10 8 9 10 8 9 10 11 12 13 14 15 16 14 15 16 14 15 16 14 17 18 14 17 18 14 17 18 11 19 20 11 19 20 11 19 20 8 19 20 8 19 20 8 19 20 23 26 27 23 26 27 23 26 27 30 31 32 30 31 32 30 31 32 28 29 28 29 28 29 30 33 34 30 33 34 28 35 36 28 35 36 28 35 36 24 35 36 24 35 36 24 35 -1.0296 121.0481 -122.747 -173.944 -51.8663 64.3386 -17.4104 155.04 -42.5421 82.2881 -159.2766 142.7116 -92.4581 25.9772 58.0121 -179.7484 -65.6516 -63.7547 58.4849 172.5816 -179.4976 -57.2581 56.8386 -26.1612 94.9123 -148.2185 -101.5343 24.7311 138.4085 137.0101 -96.7244 16.953 21.6707 147.9361 -98.3865 58.6884 -179.4819 -64.7998 -62.1435 59.6863 174.3683 -177.6417 -55.812 58.87 92.9029 -33.5778 -147.0382 -33.5147 -159.9954 86.5442 -146.6912 86.8281 -26.6323 -77.0242 49.43 162.4885 161.4859 -72.0599 40.9986 46.2627 172.7169 -74.2246 -178.4325 64.0696 -62.1156 66.2979 -51.2001 -177.3852 -73.8641 168.6379 42.4528 -131.0344 108.1278 -8.2874 -12.5668 -133.4046 110.1802 126.4224 5.5846 -110.8306 -77.2572 94.4356 38.521 -149.7862 168.8664 -19.4408 27.4668 -94.6326 147.5481 -144.1245 93.776 -24.0433 -45.9494 73.3879 -169.4151 74.5449 -166.1178 -48.9208 -169.2537 -49.9164 67.2806 39.8604 -79.2658 163.0855 163.1324 44.0061 -73.6426 -80.017 160.8568 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 320 A 306 A 306 504 320 53 53 901.1386240379 36 36 36 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 -0.0302789654 0.000000 1.489592 0.000000 1.246294 2.555410 0.000000 2.496499 1.532266 3.032927 0.000000 2.131684 1.105544 3.230695 2.175892 0.000000 2.142042 1.102051 3.247861 2.162470 1.760335 0.000000 2.669289 3.775458 1.459738 3.760564 4.449419 4.526121 0.000000 3.065930 2.610074 3.165742 1.543358 2.905732 3.538096 3.418147 0.000000 3.426161 2.139461 4.106999 1.102446 2.464554 2.441886 4.857106 2.168473 0.000000 2.776254 2.153685 3.064105 1.103178 3.073293 2.455775 3.610244 2.174813 1.760349 0.000000 3.367479 4.050331 2.469504 3.599404 4.538083 4.989828 1.538516 2.653254 4.585533 3.652360 0.000000 3.216220 4.197193 2.101606 4.008120 5.048688 4.769485 1.104483 3.860827 5.068602 3.545839 2.175623 0.000000 3.350427 4.634562 2.134038 4.796746 5.203600 5.374240 1.104832 4.383441 5.894368 4.697694 2.168038 1.762282 0.000000 3.532354 3.633324 3.050634 2.651959 4.153491 4.523608 2.610953 1.545542 3.457398 2.699269 1.534845 2.890301 3.537316 0.000000 2.974221 2.660908 3.158796 2.179077 2.586921 3.720187 3.540368 1.104558 2.754742 3.033647 2.756530 4.250825 4.330173 2.176918 0.000000 4.106585 3.409732 4.264174 2.143124 3.557076 4.221284 4.427930 1.101329 2.246040 2.738124 3.470966 4.790724 5.384393 2.136045 1.752826 0.000000 4.410001 5.125762 3.400496 4.565055 5.636213 6.032244 2.148715 3.539532 5.509243 4.491681 1.102919 2.476072 2.441459 2.153915 3.710581 4.181448 0.000000 3.478059 4.161193 2.748922 3.916128 4.388191 5.200027 2.161448 2.819906 4.843025 4.248288 1.103522 3.076508 2.476333 2.163262 2.480868 3.601977 1.764683 0.000000 3.793871 3.857899 3.282003 2.748704 4.595744 4.546812 2.791296 2.176768 3.514385 2.347959 2.168106 2.632306 3.795857 1.105053 3.065713 2.649033 2.562521 3.073428 0.000000 4.577964 4.583978 4.090755 3.480924 4.972577 5.492465 3.489191 2.144333 4.084274 3.588127 2.123847 3.750905 4.270147 1.102085 2.655438 2.231892 2.309702 2.540685 1.753878 0.000000 2.022705 2.825619 2.796818 4.259015 2.868018 3.008834 4.168378 4.880151 4.958903 4.643926 5.041159 4.791734 4.420011 5.457458 4.491365 5.858784 6.033501 4.878067 5.802151 6.450458 0.000000 2.881768 3.091791 3.888170 4.598448 3.126061 2.731931 5.327065 5.586431 5.051010 4.918004 6.209520 5.763016 5.714898 6.361955 5.340942 6.455300 7.233774 6.159478 6.558625 7.383264 1.513949 0.000000 3.977593 4.403857 4.808531 5.930497 4.254637 4.174741 6.167389 6.752390 6.409167 6.306205 7.102865 6.699845 6.326880 7.469083 6.343806 7.646144 8.085617 6.907518 7.762520 8.462780 2.062289 1.470271 0.000000 2.785935 3.369193 3.462600 4.690322 2.934703 3.842619 4.661140 4.959013 5.311206 5.345090 5.182719 5.521086 4.806849 5.655543 4.256457 5.846774 6.171914 4.697190 6.256565 6.495744 1.530717 2.603603 2.653921 0.000000 2.387153 3.546833 2.711024 4.843176 3.798305 3.725011 3.902839 5.380382 5.668522 5.043245 5.024035 4.449190 3.947152 5.673894 5.061817 6.429857 5.903993 4.944529 5.940990 6.688619 1.089387 2.186927 2.422730 2.237358 0.000000 3.124844 2.802884 4.303553 4.269695 2.606589 2.332897 5.761873 5.342075 4.501751 4.730995 6.426964 6.218969 6.288012 6.347176 5.095373 6.076134 7.500843 6.344182 6.575705 7.312397 2.205317 1.098675 2.188056 2.878166 3.115795 0.000000 3.082656 3.326793 3.967257 4.696719 3.675524 2.730936 5.345188 5.837775 5.165567 4.772491 6.376292 5.574067 5.776401 6.485576 5.787349 6.718010 7.350660 6.509026 6.498500 7.554895 2.184585 1.096429 2.176612 3.549735 2.476358 1.796135 0.000000 4.674593 4.968632 5.527381 6.470423 4.490967 4.926452 6.845319 7.097930 6.866742 7.053454 7.561045 7.548651 6.953286 7.939108 6.486932 7.911929 8.557786 7.155846 8.408969 8.833739 2.780656 2.570681 1.497913 2.474444 3.331150 2.820256 3.522664 0.000000 4.554507 5.180100 5.202393 6.672674 5.182248 4.908773 6.466227 7.499485 7.227226 6.916544 7.567083 6.911285 6.503034 8.060102 7.144485 8.449031 8.480994 7.435617 8.280869 9.085078 2.675824 2.217670 1.092259 3.435387 2.587156 3.112024 2.491153 2.255982 0.000000 3.995237 4.149501 4.874618 5.534824 3.452948 4.381775 6.143130 5.954796 5.910225 6.283101 6.589236 6.966081 6.336074 6.886350 5.221301 6.700202 7.608292 6.067004 7.488637 7.686904 2.521323 2.793491 2.455127 1.531899 3.347510 2.736355 3.886343 1.533469 3.409815 0.000000 3.416309 4.276104 3.758683 5.502138 3.933397 4.811443 4.737103 5.578401 6.221654 6.096246 5.313323 5.656448 4.626908 6.051254 4.823000 6.505855 6.190456 4.735594 6.698249 6.845883 2.158765 3.394316 3.107799 1.101868 2.376030 3.865785 4.250437 2.830167 3.628038 2.167241 0.000000 2.551882 2.949057 3.186354 4.042831 2.387548 3.680714 4.269577 4.078276 4.653217 4.824086 4.486897 5.203686 4.536824 4.848604 3.264125 4.908420 5.497863 3.908223 5.564277 5.601127 2.184366 3.273328 3.645323 1.102181 2.920767 3.305375 4.152902 3.438480 4.474977 2.173208 1.759571 0.000000 5.512126 5.576066 6.466721 7.063168 5.016655 5.398711 7.829183 7.786256 7.312704 7.675935 8.497455 8.503566 8.001568 8.752891 7.191251 8.517566 9.523211 8.095895 9.206014 9.633790 3.715957 3.150479 2.175154 3.434177 4.337790 3.128685 4.028314 1.107688 2.858056 2.182386 3.877522 4.280155 0.000000 5.297812 5.805613 5.974375 7.286952 5.358602 5.855619 7.178596 7.782909 7.771550 7.851018 7.939403 7.923497 7.117996 8.496247 7.109046 8.640782 8.869704 7.467911 9.009098 9.370217 3.338782 3.423337 2.139170 2.885618 3.614500 3.852281 4.288492 1.102981 2.458670 2.174479 2.810961 3.901535 1.767211 0.000000 3.990411 3.740038 5.043273 5.072433 2.903775 3.869567 6.372117 5.625928 5.262387 5.884031 6.701483 7.137040 6.740529 6.748896 4.959407 6.254359 7.769815 6.242153 7.314591 7.529715 2.871973 2.780351 2.861377 2.165117 3.878364 2.290801 3.840715 2.170733 3.933531 1.102127 3.066555 2.440847 2.421440 3.066159 0.000000 4.826920 4.978089 5.601341 6.248864 4.167166 5.329075 6.750319 6.464422 6.593988 7.080890 7.044197 7.661426 6.861216 7.394289 5.600696 7.139533 8.019089 6.374972 8.108864 8.091850 3.483498 3.892191 3.416548 2.192032 4.214297 3.794405 4.982979 2.198323 4.271485 1.100657 2.462219 2.583037 2.639556 2.445894 1.760168 0.000000 C14H22 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 0 0 0 0 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;11;14;21;22;23;24;28;30;5;6;9;10;12;13;15;16;17;18;19;20;25;26;27;29;31;32;33;34;35;36/rA:36nC0C0C0C0H0H0C0C0H0H0C0H0H0C0H0H0H0H0H0H0C0C0C0C0H0H0H0C0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.381,-.0889,-.5912;-.4663,1.3942,-.4821;-1.1608,-1.0598,-.6424;-1.9226,1.8688,-.4382;.0703,1.7302,.4242;.0475,1.8755,-1.33;-2.3741,-1.8635,-.5286;-2.7894,1.2976,.7038;-1.91,2.9686,-.3624;-2.3956,1.638,-1.4078;-3.3039,-1.3013,.5606;-2.8998,-1.8706,-1.4999;-2.148,-2.9207,-.3009;-3.7702,.1492,.3754;-2.1419,.9958,1.5462;-3.401,2.1274,1.0916;-4.195,-1.9495,.6089;-2.8006,-1.396,1.5381;-4.1563,.2813,-.6515;-4.6457,.2758,1.0327;1.5815,-.5521,-.4319;2.3726,.4433,-1.2537;3.5817,-.2973,-.8646;1.7972,-.5491,1.0836;1.4962,-1.5298,-.9048;2.3048,1.4793,-.8943;2.123,.4028,-2.3206;4.1634,-.116,.5037;3.9655,-1.075,-1.5287;3.0295,.281,1.4566;1.93,-1.5864,1.4307;.9081,-.1653,1.6098;4.9674,.6458,.5216;4.6269,-1.059,.8393;2.8003,1.3526,1.3387;3.3086,.1433,2.5124; 1.3813011 0.3422517 0.3230955 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= 320 319 320 320 320 MxSgAt= 36 MxSgA2= 36. 1 open 1 1 1 -546.000952675557 -546.000952676 1 0.5191 5.391757774380e+02 -3.062971683109e+03 1.076686607923e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221012346 LenY= 3220909505 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. 0.5191 Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 10862 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= 108 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 2.68D-14 1.00D-09 XBig12= 2.72D+02 9.24D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 2.68D-14 1.00D-09 XBig12= 2.91D+01 6.74D-01. 108 vectors produced by pass 2 Test12= 2.68D-14 1.00D-09 XBig12= 1.45D+00 2.19D-01. 108 vectors produced by pass 3 Test12= 2.68D-14 1.00D-09 XBig12= 2.21D-02 1.72D-02. 108 vectors produced by pass 4 Test12= 2.68D-14 1.00D-09 XBig12= 2.15D-04 1.22D-03. 108 vectors produced by pass 5 Test12= 2.68D-14 1.00D-09 XBig12= 1.88D-06 1.16D-04. 108 vectors produced by pass 6 Test12= 2.68D-14 1.00D-09 XBig12= 1.62D-08 9.41D-06. 48 vectors produced by pass 7 Test12= 2.68D-14 1.00D-09 XBig12= 1.05D-10 6.83D-07. 6 vectors produced by pass 8 Test12= 2.68D-14 1.00D-09 XBig12= 7.32D-13 7.40D-08. 2 vectors produced by pass 9 Test12= 2.68D-14 1.00D-09 XBig12= 5.82D-15 6.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 812 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.539 16.217 139.676 -2.454 1.100 123.375 235.611 23.556 162.924 -2.084 1.533 143.664 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 C C C C H H C C H H C H H C H H H H H H C C C C H H H C H C H H H H H H 13 13 13 13 1 1 13 13 1 1 13 1 1 13 1 1 1 1 1 1 13 13 13 13 1 1 1 13 1 13 1 1 1 1 1 1 0.16570 -0.05011 -0.14056 0.01317 0.00184 0.00214 0.02004 -0.00001 0.00052 -0.00012 -0.02678 -0.00316 -0.01203 0.00017 -0.00003 -0.00029 -0.00072 0.00031 -0.00004 0.00005 -0.03146 -0.01217 0.10374 0.01380 0.00749 0.00407 0.00053 -0.02742 -0.00919 0.00863 -0.00138 -0.00488 0.01618 0.00369 -0.00022 -0.00033 93.13655 -28.16569 -79.00957 7.40209 4.10311 4.79057 11.26288 -0.00830 1.15246 -0.25729 -15.05038 -7.07208 -26.89038 0.09835 -0.06236 -0.64935 -1.60362 0.69993 -0.08710 0.10270 -17.68423 -6.83811 58.31451 7.75531 16.74996 9.09109 1.17487 -15.41365 -20.54132 4.84918 -3.08190 -10.89650 36.16567 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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)|(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) 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