Gaussian 16 GINC-N6362 ZW519 L-TS-cyclohexyne-fo_tight_redo ES64L-G16RevC.02 27-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 34 34 52 52 296 (5D, 7F) def2SVP 96 96 96 96 96 96 C1[X(C14H20)] C1[X(C14H20)] C1[X(C14H20)] C1[X(C14H20)] C1[X(C14H20)] C1[X(C14H20)] 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;15;16;17;18;19;22;25;28;5;6;9;10;11;12;13;14;20;21;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0981,.0362,-.014;1.7004,-1.3264,-.1004;1.6421,1.1646,.0483;3.1864,-1.1444,.2983;1.2238,-2.0719,.5574;1.6241,-1.7252,-1.1267;3.1124,1.4138,.0994;3.8294,.1051,-.3166;3.2468,-1.0734,1.3981;3.7544,-2.0424,.0062;3.4345,2.2486,-.544;3.3975,1.6996,1.1271;3.7976,.0182,-1.4168;4.8945,.1522,-.035;-.9003,-.0071,-.0204;-1.1671,-1.0368,-1.1506;-1.113,-.4627,1.4487;-1.1213,1.4911,-.3345;-2.6978,-.8507,-1.2121;-.8665,-2.0491,-.8424;-.6269,-.7918,-2.078;-2.6515,-.5587,1.4013;-.5966,-1.4054,1.6835;-.7328,.3083,2.1353;-2.6575,1.5499,-.1501;-.7871,1.7046,-1.3612;-.5011,2.1058,.3432;-2.6749,.0531,.0103;-3.0445,-.3266,-2.1149;-3.2988,-1.7648,-1.0913;-3.0359,-1.5897,1.4155;-3.1919,.0228,2.1631;-3.2207,1.9273,-1.0154;-2.9829,2.0909,.7501; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9649676.1.houk_pod_xgold.q/Gau-29874.inp" -scrdir="/work/9649676.1.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 L-TS-cyclohexyne-fo_tight_redo 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 12 12 12 12 1 1 12 12 1 1 1 1 1 1 12 12 12 12 12 1 1 12 1 1 12 1 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 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 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 0 0 0 0 1 1 0 0 1 1 1 1 1 1 0 0 0 0 0 1 1 0 1 1 0 1 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 (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 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 22 22 22 25 25 25 2 3 15 4 5 6 7 8 9 10 8 11 12 13 14 16 17 18 28 19 20 21 22 23 24 25 26 27 28 29 30 28 31 32 28 33 34 1.4923 1.2543 1.9989 1.5493 1.1025 1.1037 1.4921 1.5339 1.1037 1.102 1.5491 1.1021 1.1041 1.1041 1.1027 1.5521 1.5528 1.5466 1.7758 1.5432 1.1001 1.1009 1.5422 1.1002 1.1002 1.5483 1.1007 1.1054 1.5204 1.1 1.1006 1.5197 1.1004 1.1003 1.5055 1.0993 1.0995 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 3 3 3 8 8 11 4 4 4 7 7 13 1 1 1 16 16 16 17 17 18 15 15 15 19 19 20 15 15 15 22 22 23 15 15 15 25 25 26 16 16 16 28 28 29 17 17 17 28 28 31 18 18 18 28 28 33 15 15 15 19 19 22 1 1 1 2 2 2 2 2 2 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 28 28 28 28 28 28 3 15 15 4 5 6 5 6 6 7 8 9 10 9 10 10 8 11 12 11 12 12 7 13 14 13 14 14 16 17 18 17 18 28 18 28 28 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 28 31 32 31 32 32 28 33 34 33 34 34 19 22 25 22 25 25 130.4892 112.5539 116.9539 105.3643 114.1053 110.8449 109.9052 110.3627 106.3022 125.4044 113.2415 108.4527 109.2993 108.9086 109.9668 106.7544 107.804 113.2324 109.2409 110.3538 110.4355 105.777 112.7373 108.8615 109.7137 108.711 110.0231 106.5942 100.868 98.0631 97.0398 118.0805 118.0497 82.1435 117.182 81.7612 80.0892 96.8616 111.0692 112.4192 113.1585 115.2406 107.8602 97.2279 112.8942 109.7197 114.9276 114.0518 107.7647 98.8847 109.5098 109.516 113.8921 117.548 107.0738 91.4168 113.7491 115.9163 112.4215 114.4421 108.2815 91.0564 113.983 115.8384 112.556 114.4128 108.3411 89.217 115.3187 114.1998 114.7895 113.4845 108.8987 88.9127 89.2443 91.1635 119.7856 120.3664 119.8434 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A80 A81 1 1 15 15 28 28 16 16 -1 -2 183.0114 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.5825 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 3 3 3 15 15 15 2 15 2 2 2 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 2 2 2 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 1 1 1 17 17 17 18 18 18 28 28 28 1 1 1 16 16 16 18 18 18 28 28 28 1 1 1 16 16 16 17 17 17 28 28 28 16 16 16 17 17 17 18 18 18 15 15 15 20 20 20 21 21 21 15 15 15 23 23 23 24 24 24 15 15 15 26 26 26 27 27 27 16 16 16 29 29 29 30 30 30 17 17 17 31 31 31 32 32 32 18 18 18 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 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 2 2 2 2 2 2 3 3 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 28 28 28 28 28 28 28 28 28 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 4 5 6 4 5 6 7 7 16 17 18 16 17 18 8 9 10 8 9 10 8 9 10 8 11 12 7 13 14 7 13 14 7 13 14 4 13 14 4 13 14 4 13 14 19 20 21 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 25 26 27 19 22 25 19 22 25 19 22 25 28 29 30 28 29 30 28 29 30 28 31 32 28 31 32 28 31 32 28 33 34 28 33 34 28 33 34 15 22 25 15 22 25 15 22 25 15 19 25 15 19 25 15 19 25 15 19 22 15 19 22 15 19 22 15.5409 136.1887 -103.8494 -165.1241 -44.4763 75.4855 -2.3197 178.3694 -44.1375 76.6124 -164.5467 135.295 -103.955 14.8859 -42.2352 78.7686 -165.2017 -165.5995 -44.5957 71.434 77.4749 -161.5213 -45.4916 14.955 137.3264 -105.0782 59.6584 -61.0539 -177.3492 -61.0875 178.2001 61.9048 -177.7448 61.5429 -54.7524 -41.906 78.8924 -164.7256 -166.0332 -45.2348 71.1472 77.3702 -161.8314 -45.4494 -172.4843 69.4263 -51.5365 82.1897 -35.8997 -156.8625 -68.3791 173.5315 52.5687 5.9333 -112.1562 126.8811 -177.2875 -56.3077 63.9042 -70.3448 50.635 170.8469 80.4788 -158.5414 -38.3295 6.1346 127.1144 -112.6737 -172.3323 68.308 -48.8247 81.3441 -38.0155 -155.1483 -69.4886 171.1517 54.019 5.8411 -113.5186 129.3487 -5.9802 113.8308 -126.3339 -125.9873 -6.1763 113.659 114.4172 -125.7719 -5.9365 -6.8712 108.4514 -125.0482 109.571 -135.1065 -8.606 -125.6484 -10.3258 116.1746 -7.1001 108.2474 -125.0193 -126.5311 -11.1836 115.5497 108.308 -136.3445 -9.6112 -6.7918 -124.0125 108.726 109.2451 -7.9756 -135.2371 -124.3668 118.4125 -8.8489 5.9601 -82.5465 96.6716 -110.5276 160.9659 -19.816 125.3974 36.8909 -143.8911 6.1556 94.4699 -84.7523 -110.4514 -22.1371 158.6407 125.3043 -146.3813 34.3965 5.8416 -83.5798 95.6379 123.5384 34.117 -146.6654 -110.3288 160.2498 -20.5326 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 310 A 296 A 490 310 921.7493447139 34 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 5 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.10623 0.00036 0.00277 0.00345 0.00389 0.00412 0.00416 0.00635 0.00967 0.01497 0.01699 0.01714 0.01749 0.02394 0.02484 0.02545 0.02725 0.02862 0.03327 0.03479 0.03536 0.03847 0.03858 0.04160 0.04176 0.04239 0.04379 0.04449 0.04492 0.04605 0.04865 0.04898 0.04957 0.05104 0.05140 0.05248 0.05268 0.05402 0.05574 0.05901 0.06243 0.06301 0.06347 0.06444 0.06678 0.06969 0.07102 0.07574 0.08099 0.08492 0.08786 0.08804 0.08854 0.09922 0.10400 0.10708 0.10891 0.11439 0.16263 0.18757 0.20100 0.20222 0.21022 0.21641 0.22083 0.22754 0.23546 0.24526 0.25715 0.26482 0.28506 0.29111 0.30584 0.31475 0.31977 0.33228 0.33274 0.33411 0.33543 0.33551 0.33769 0.33808 0.33879 0.33887 0.33957 0.34060 0.34105 0.34145 0.34165 0.34209 0.34267 0.34308 0.34349 0.34397 0.34465 0.73845 1.873501354e-16 0.00000000e+00 Linear search 1 2 0.00000390 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 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 2.82027 2.36782 3.85616 2.92831 2.08303 2.08552 2.81467 2.89988 2.08561 2.08237 2.93017 2.08224 2.08601 2.08607 2.08338 2.93114 2.93171 2.91959 3.34037 2.91854 2.07901 2.08059 2.91800 2.07931 2.07925 2.92794 2.07975 2.08458 2.87542 2.07907 2.07993 2.87458 2.07967 2.07946 2.85267 2.07812 2.07826 2.25972 1.97528 2.04804 1.84125 1.99006 1.93073 1.91990 1.92722 1.85571 2.21388 1.97789 1.89289 1.90829 1.90099 1.91722 1.86288 1.86842 1.97900 1.91164 1.92643 1.92948 1.84964 1.97057 1.90012 1.91494 1.89605 1.91789 1.86084 1.73642 1.70270 1.68949 2.06678 2.06631 1.44137 2.05148 1.43761 1.41681 1.68579 1.94206 1.96163 1.97732 2.01177 1.88147 1.68937 1.97017 1.92387 2.00274 1.99402 1.87977 1.71036 1.92158 1.92414 1.99531 2.03676 1.87007 1.59679 1.98930 2.01778 1.96658 1.99548 1.88816 1.59311 1.99186 2.01711 1.96861 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.82027 2.36782 3.85616 2.92831 2.08303 2.08552 2.81467 2.89988 2.08561 2.08237 2.93017 2.08224 2.08601 2.08607 2.08338 2.93114 2.93171 2.91959 3.34037 2.91854 2.07901 2.08059 2.91800 2.07931 2.07925 2.92794 2.07975 2.08458 2.87542 2.07907 2.07993 2.87458 2.07967 2.07946 2.85267 2.07812 2.07826 2.25972 1.97528 2.04804 1.84125 1.99006 1.93073 1.91990 1.92722 1.85571 2.21388 1.97789 1.89289 1.90829 1.90099 1.91722 1.86288 1.86842 1.97900 1.91164 1.92643 1.92948 1.84964 1.97057 1.90012 1.91495 1.89605 1.91789 1.86084 1.73642 1.70270 1.68949 2.06678 2.06631 1.44137 2.05148 1.43761 1.41681 1.68579 1.94206 1.96163 1.97732 2.01177 1.88147 1.68937 1.97017 1.92387 2.00274 1.99402 1.87977 1.71036 1.92158 1.92414 1.99531 2.03676 1.87007 1.59679 1.98930 2.01778 1.96658 1.99548 1.88816 1.59311 1.99186 2.01711 1.96861 1.99431 1.88871 1.56959 2.01034 1.99406 1.99906 1.98108 1.89609 1.55239 1.55582 1.58021 2.09334 2.09740 2.09211 3.17778 3.16151 0.27784 2.38635 -1.80645 -2.88279 -0.77427 1.31611 -0.04669 3.11461 -0.79723 1.30747 -2.89790 2.32782 -1.85066 0.22715 -0.74097 1.37214 -2.88596 -2.89470 -0.78159 1.24349 1.34564 -2.82444 -0.79936 0.26026 2.38901 -1.83228 1.04134 -1.06582 -3.09618 -1.06720 3.10882 1.07846 -3.10179 1.07423 -0.95613 -0.72525 1.38423 -2.86928 -2.88665 -0.77717 1.25251 1.35582 -2.81789 -0.78821 -3.04203 1.17867 -0.93339 1.42587 -0.63661 -2.74867 -1.24243 2.97828 0.86622 0.07964 -1.98284 2.18829 -3.10103 -0.99750 1.10534 -1.26629 0.83724 2.94007 1.40601 -2.77364 -0.67081 0.08211 2.18565 -1.99471 -3.04441 1.15095 -0.90866 1.41200 -0.67583 -2.73543 -1.26044 2.93492 0.87532 0.07571 -2.01211 2.21147 -0.08032 2.01350 -2.17764 -2.17660 -0.08278 2.00926 2.02036 -2.16900 -0.07696 -0.09181 1.92753 -2.15138 1.94277 -2.32107 -0.11680 -2.16164 -0.14229 2.06198 -0.09463 1.92574 -2.15063 -2.17307 -0.15270 2.05412 1.92686 -2.33596 -0.12914 -0.08764 -2.13457 1.93535 1.94356 -0.10337 -2.31664 -2.13843 2.09783 -0.11544 0.08002 -1.46288 1.65101 -1.95918 2.78111 -0.38819 2.15868 0.61578 -2.55352 0.08245 1.62337 -1.49060 -1.95829 -0.41737 2.75184 2.15807 -2.58419 0.58502 0.07583 -1.47915 1.63476 2.13277 0.57779 -2.59148 -1.95881 2.76940 -0.39988 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000022 0.000004 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -5.893935e-13 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 2 3 4 4 4 7 7 7 8 8 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 22 22 22 25 25 25 2 3 15 4 5 6 7 8 9 10 8 11 12 13 14 16 17 18 28 19 20 21 22 23 24 25 26 27 28 29 30 28 31 32 28 33 34 1.4924 1.253 2.0406 1.5496 1.1023 1.1036 1.4895 1.5345 1.1037 1.1019 1.5506 1.1019 1.1039 1.1039 1.1025 1.5511 1.5514 1.545 1.7676 1.5444 1.1002 1.101 1.5441 1.1003 1.1003 1.5494 1.1006 1.1031 1.5216 1.1002 1.1007 1.5212 1.1005 1.1004 1.5096 1.0997 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 3 3 3 8 8 11 4 4 4 7 7 13 1 1 1 16 16 16 17 17 18 15 15 15 19 19 20 15 15 15 22 22 23 15 15 15 25 25 26 16 16 16 28 28 29 17 17 17 28 28 31 18 18 18 28 28 33 15 15 15 19 19 22 1 1 1 2 2 2 2 2 2 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 28 28 28 28 28 28 3 15 15 4 5 6 5 6 6 7 8 9 10 9 10 10 8 11 12 11 12 12 7 13 14 13 14 14 16 17 18 17 18 28 18 28 28 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 28 31 32 31 32 32 28 33 34 33 34 34 19 22 25 22 25 25 129.4724 113.1752 117.3441 105.4958 114.022 110.6228 110.0021 110.4217 106.3243 126.846 113.3246 108.4548 109.3367 108.9189 109.8485 106.7354 107.0526 113.3883 109.529 110.3761 110.5511 105.9766 112.9051 108.8691 109.7183 108.6358 109.8872 106.6182 99.4895 97.5573 96.8006 118.4175 118.3907 82.5841 117.5414 82.3691 81.1772 96.5884 111.272 112.3933 113.292 115.2657 107.8003 96.7939 112.8825 110.2296 114.7487 114.2492 107.7029 97.9967 110.0986 110.2448 114.323 116.6976 107.1472 91.4895 113.9786 115.6105 112.6769 114.3323 108.1836 91.2783 114.1252 115.5721 112.7931 114.2655 108.2151 89.9309 115.1839 114.2514 114.5377 113.5078 108.6382 88.9453 89.1417 90.5395 119.9397 120.1722 119.8692 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A80 1 15 28 16 -1 182.0737 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 3 3 3 15 15 15 2 15 2 2 2 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 2 2 2 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 1 1 1 17 17 17 18 18 18 28 28 28 1 1 1 16 16 16 18 18 18 28 28 28 1 1 1 16 16 16 17 17 17 28 28 28 16 16 16 17 17 17 18 18 18 15 15 15 20 20 20 21 21 21 15 15 15 23 23 23 24 24 24 15 15 15 26 26 26 27 27 27 16 16 16 29 29 29 30 30 30 17 17 17 31 31 31 32 32 32 18 18 18 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 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 2 2 2 2 2 2 3 3 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 28 28 28 28 28 28 28 28 28 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 4 5 6 4 5 6 7 7 16 17 18 16 17 18 8 9 10 8 9 10 8 9 10 8 11 12 7 13 14 7 13 14 7 13 14 4 13 14 4 13 14 4 13 14 19 20 21 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 25 26 27 19 22 25 19 22 25 19 22 25 28 29 30 28 29 30 28 29 30 28 31 32 28 31 32 28 31 32 28 33 34 28 33 34 28 33 34 15 22 25 15 22 25 15 22 25 15 19 25 15 19 25 15 19 25 15 19 22 15 19 22 15 19 15.9187 136.728 -103.5018 -165.1718 -44.3626 75.4076 -2.6749 178.4538 -45.6776 74.913 -166.0374 133.3746 -106.0347 13.0149 -42.4542 78.6181 -165.3534 -165.8542 -44.7819 71.2465 77.0996 -161.8281 -45.7997 14.9118 136.8805 -104.982 59.6641 -61.0672 -177.3982 -61.1463 178.1224 61.7914 -177.7198 61.5489 -54.782 -41.5538 79.3103 -164.3975 -165.3926 -44.5285 71.7637 77.6827 -161.4532 -45.161 -174.2956 67.5328 -53.4793 81.6964 -36.4752 -157.4873 -71.1858 170.6426 49.6304 4.5632 -113.6084 125.3795 -177.6759 -57.1523 63.331 -72.5534 47.9702 168.4536 80.5587 -158.9178 -38.4344 4.7048 125.2284 -114.2883 -174.432 65.9444 -52.0624 80.9016 -38.722 -156.7288 -72.2178 168.1586 50.1518 4.338 -115.2857 126.7076 -4.6019 115.3653 -124.7697 -124.7101 -4.7429 115.1221 115.7583 -124.2744 -4.4095 -5.2604 110.4395 -123.2647 111.3125 -132.9877 -6.6919 -123.8527 -8.1528 118.143 -5.422 110.3366 -123.222 -124.5076 -8.749 117.6925 110.4008 -133.8406 -7.3991 -5.0211 -122.3016 110.8875 111.3581 -5.9224 -132.7333 -122.5229 120.1967 -6.6143 4.5847 -83.817 94.5956 -112.2526 159.3457 -22.2417 123.683 35.2813 -146.3061 4.7241 93.0123 -85.4051 -112.202 -23.9138 157.6688 123.6485 -148.0633 33.5193 4.3447 -84.7489 93.6648 122.1988 33.1051 -148.4812 -112.2317 158.6746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0298811142 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;15;16;17;18;19;22;25;28;5;6;9;10;11;12;13;14;20;21;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0981,.0362,-.014;1.7004,-1.3264,-.1004;1.6421,1.1646,.0483;3.1864,-1.1444,.2983;1.2238,-2.0719,.5574;1.6241,-1.7252,-1.1267;3.1124,1.4138,.0994;3.8294,.1051,-.3166;3.2468,-1.0734,1.3981;3.7544,-2.0424,.0062;3.4345,2.2486,-.544;3.3975,1.6996,1.1271;3.7976,.0182,-1.4168;4.8945,.1522,-.035;-.9003,-.0071,-.0204;-1.1671,-1.0368,-1.1506;-1.113,-.4627,1.4487;-1.1213,1.4911,-.3345;-2.6978,-.8507,-1.2121;-.8665,-2.0491,-.8424;-.6268,-.7918,-2.078;-2.6515,-.5587,1.4013;-.5966,-1.4054,1.6835;-.7328,.3083,2.1353;-2.6575,1.55,-.1501;-.7871,1.7046,-1.3612;-.5011,2.1058,.3432;-2.6749,.0531,.0103;-3.0445,-.3266,-2.1149;-3.2988,-1.7648,-1.0913;-3.0359,-1.5897,1.4155;-3.1919,.0228,2.1631;-3.2207,1.9274,-1.0154;-2.9829,2.0909,.7501; 0.000000 1.492294 0.000000 1.254290 2.496173 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2.183297 2.794426 3.565908 1.100554 3.261998 3.795273 2.598977 4.042085 4.355317 3.767250 2.239760 0.000000 2.701825 4.157599 2.456070 4.976378 4.557583 4.686291 3.772378 4.899794 5.066805 6.015210 4.132380 4.058598 5.192840 5.830075 2.187075 3.553284 2.851296 1.103110 4.017411 4.341844 3.786301 3.547073 3.762939 2.544109 2.270081 1.773114 0.000000 3.807437 4.624566 4.504919 6.027034 4.507150 4.818168 5.991412 6.553582 6.224145 6.798632 6.554109 6.439376 6.667804 7.610838 1.767648 2.196066 2.191597 2.161896 1.521607 2.920364 3.034956 1.521164 3.031416 2.916102 1.509570 2.896678 3.004047 0.000000 4.706955 5.300130 5.429534 6.782436 5.372971 5.018552 6.827436 7.173145 7.293505 7.376029 7.195452 7.548876 6.942204 8.275444 3.028750 2.230862 4.062339 3.250305 1.100196 3.050424 2.465589 3.548120 4.622968 4.910068 2.755975 3.239961 4.347209 2.194661 0.000000 4.869955 5.111738 5.863895 6.658458 4.818593 4.914578 7.263431 7.410374 7.036560 7.138463 7.859811 7.873710 7.323499 8.480294 3.141475 2.250829 3.563651 4.012562 1.100653 2.458055 3.018169 2.839266 3.819133 4.597372 3.515763 4.355725 4.991468 2.215135 1.782595 0.000000 4.710681 5.032081 5.650459 6.392401 4.426003 5.356643 7.026405 7.335568 6.360848 7.004557 7.825026 7.295935 7.622786 8.303501 3.032952 3.273802 2.232629 4.038395 2.765776 3.254678 4.366597 1.100511 2.459348 3.064842 3.533588 4.896680 4.584942 2.195938 3.752933 2.529043 0.000000 4.825080 5.575660 5.427545 6.768469 5.164428 6.103177 6.807088 7.470599 6.599287 7.582052 7.521505 6.913214 7.875710 8.404618 3.144144 4.038024 2.249917 3.533499 3.529623 4.374145 5.020771 1.100403 3.009140 2.474395 2.820813 4.573391 3.784480 2.213742 4.299108 3.727352 1.783002 0.000000 4.830334 5.980944 5.062265 7.238175 6.194461 6.071413 6.469489 7.329265 7.542248 8.101767 6.691276 6.982310 7.296683 8.379024 3.153003 3.566519 4.038600 2.249453 2.825775 4.596916 3.825441 3.522769 5.022292 4.374957 1.099695 2.472809 3.043530 2.206117 2.510819 3.707759 4.287616 3.718876 0.000000 4.689465 5.914072 4.849805 7.042868 5.972380 6.313684 6.242808 7.243915 7.082232 7.998453 6.619574 6.484269 7.478768 8.220245 3.057942 4.081591 3.286991 2.238282 3.546749 4.932972 4.642167 2.761845 4.377363 3.274831 1.099766 3.065955 2.499416 2.193783 3.747082 4.290740 3.743408 2.515691 1.786574 0.000000 C14H20 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;22;25;28;5;6;9;10;11;12;13;14;20;21;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1113,.0324,-.0089;1.7187,-1.3277,-.1015;1.6705,1.1521,.051;3.205,-1.1454,.2971;1.2424,-2.0773,.5515;1.6412,-1.7188,-1.1306;3.1353,1.4174,.1004;3.8493,.1054,-.3156;3.2659,-1.077,1.3969;3.7743,-2.0418,.0029;3.4513,2.2489,-.5499;3.4235,1.7071,1.1258;3.8183,.0204,-1.4158;4.9139,.1519,-.0328;-.9291,.0028,-.0149;-1.1669,-.9919,-1.1811;-1.1301,-.5017,1.4383;-1.1331,1.5107,-.2824;-2.704,-.8482,-1.2259;-.8324,-2.0057,-.9155;-.6401,-.6937,-2.1008;-2.6718,-.5761,1.3942;-.6279,-1.4615,1.6314;-.7336,.2335,2.1545;-2.6761,1.5469,-.1461;-.7603,1.7709,-1.2847;-.5573,2.1086,.4441;-2.6961,.0452,.0059;-3.0789,-.3316,-2.1221;-3.2729,-1.7825,-1.1048;-3.0733,-1.6007,1.4098;-3.1979,.0112,2.1617;-3.215,1.924,-1.0275;-3.0386,2.0827,.7432; 1.5213274 0.4267388 0.3974433 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= 309 309 309 309 309 MxSgAt= 34 MxSgA2= 34. 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= 309 309 309 309 309 MxSgAt= 34 MxSgA2= 34. 1 0.1556 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10210 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= 102 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= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.81D+02 9.68D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 4.64D+01 8.87D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.54D+00 2.95D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 3.12D-02 2.67D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 3.72D-04 1.94D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 3.70D-06 1.71D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 3.14D-08 1.82D-05. 50 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 2.44D-10 1.17D-06. 6 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 1.83D-12 8.31D-08. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 1.60D-14 9.82D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 773 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.607 18.246 141.692 0.392 0.699 118.829 236.242 26.881 173.357 1.013 1.748 141.029 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 C C C C H H C C H H H H H H C C C C C H H C H H C H H C H H H H H H 13 13 13 13 1 1 13 13 1 1 1 1 1 1 13 13 13 13 13 1 1 13 1 1 13 1 1 13 1 1 1 1 1 1 -0.07093 0.02738 0.20016 -0.01099 -0.00184 -0.00123 0.01274 0.01154 0.00017 0.00046 0.00116 0.00055 -0.00027 0.00129 0.00016 -0.04162 -0.04462 -0.05563 0.01555 -0.00001 -0.00036 0.01507 -0.00036 -0.00000 0.01248 -0.00005 -0.00060 -0.08628 -0.00070 -0.00123 -0.00075 -0.00107 -0.00108 -0.00062 -39.87093 15.39248 112.50908 -6.17991 -4.10722 -2.74589 7.15849 6.48925 0.37227 1.02473 2.60359 1.22671 -0.60061 2.87795 0.09204 -23.39532 -25.07976 -31.27134 8.73998 -0.03017 -0.80432 8.47284 -0.81484 -0.00272 7.01433 -0.12188 -1.34539 -48.49667 -1.56171 -2.75265 -1.67726 -2.38420 -2.41866 -1.37891 -14.22694 5.49242 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2 C 13 0.758 0.6512 0.0368 0.0035 -0.0605 0.9982 -0.6522 0.7565 0.0481 -0.1836 -0.0938 0.2773 -24.633 -12.582 37.216 -8.79 -4.49 13.279 -8.217 -4.197 12.414 3 C 13 0.9397 0.1112 0.3233 -0.3086 -0.1312 0.9421 -0.1472 0.9851 0.089 -0.01 0.0036 0.0064 -1.345 0.484 0.861 -0.48 0.173 0.307 -0.449 0.161 0.287 4 C 13 0.8266 -0.3681 0.4256 -0.0753 0.6772 0.732 0.5577 0.6371 -0.5321 -0.0019 -7.0E-4 0.0026 -1.018 -0.366 1.385 -0.363 -0.131 0.494 -0.34 -0.122 0.462 5 H 1 0.9572 -0.2362 -0.1674 0.1477 0.8957 -0.4193 0.249 0.3767 0.8923 -0.0022 0.0 0.0022 -1.174 0.019 1.155 -0.419 0.007 0.412 -0.392 0.006 0.385 6 H 1 0.1333 0.9116 0.3888 -0.077 -0.3816 0.9211 0.9881 -0.1528 0.0194 -0.0199 -0.0164 0.0363 -2.672 -2.2 4.872 -0.953 -0.785 1.738 -0.891 -0.734 1.625 7 C 13 0.8444 0.4949 0.2054 -0.0713 -0.2761 0.9585 -0.531 0.8239 0.1979 -0.0129 -0.0116 0.0244 -1.726 -1.55 3.276 -0.616 -0.553 1.169 -0.576 -0.517 1.093 8 C 13 0.6186 0.3135 0.7205 0.7737 -0.0836 -0.628 -0.1367 0.9459 -0.2943 -0.0015 -7.0E-4 0.0021 -0.79 -0.355 1.144 -0.282 -0.127 0.408 -0.263 -0.118 0.382 9 H 1 0.9923 -0.0954 -0.0785 0.0969 0.207 0.9735 0.0766 0.9737 -0.2146 -8.0E-4 -1.0E-4 9.0E-4 -0.408 -0.063 0.471 -0.146 -0.022 0.168 -0.136 -0.021 0.157 10 H 1 0.3385 0.1079 0.9348 -0.4411 0.8957 0.0563 0.8312 0.4314 -0.3508 -0.0044 -0.0032 0.0076 -2.338 -1.718 4.056 -0.834 -0.613 1.447 -0.78 -0.573 1.353 11 H 1 0.2775 0.7981 -0.5348 -0.5228 0.5924 0.6129 0.806 0.1095 0.5817 -0.0045 -0.0023 0.0068 -2.41 -1.214 3.624 -0.86 -0.433 1.293 -0.804 -0.405 1.209 12 H 1 0.6746 0.7105 -0.2002 0.6289 -0.4112 0.6599 -0.3865 0.5711 0.7242 -0.0027 -6.0E-4 0.0032 -1.415 -0.311 1.726 -0.505 -0.111 0.616 -0.472 -0.104 0.576 13 H 1 -0.2618 -0.5136 0.8171 0.1156 0.8238 0.5549 0.9582 -0.2397 0.1563 -0.002 -3.0E-4 0.0023 -1.079 -0.148 1.227 -0.385 -0.053 0.438 -0.36 -0.049 0.409 14 H 1 0.0252 0.0482 0.9985 -4.0E-4 0.9988 -0.0482 0.9997 -8.0E-4 -0.0252 -0.0469 -0.045 0.0919 -6.299 -6.039 12.338 -2.248 -2.155 4.402 -2.101 -2.014 4.115 15 C 13 0.6308 -0.6285 -0.4552 0.7613 0.3877 0.5197 -0.1501 -0.6743 0.723 -0.0222 0.0091 0.0132 -2.985 1.216 1.769 -1.065 0.434 0.631 -0.996 0.406 0.59 16 C 13 0.6563 -0.2 0.7275 0.7545 0.1716 -0.6335 0.0019 0.9646 0.2635 -0.0224 0.0089 0.0135 -3.005 1.199 1.806 -1.072 0.428 0.644 -1.002 0.4 0.602 17 C 13 0.4111 0.7022 -0.5814 0.7952 -0.588 -0.1479 0.4457 0.4015 0.8001 -0.0201 0.003 0.0171 -2.695 0.406 2.289 -0.962 0.145 0.817 -0.899 0.135 0.763 18 C 13 0.5559 0.529 0.6412 -0.1538 -0.6926 0.7047 0.8169 -0.4904 -0.3037 -0.0032 3.0E-4 0.0029 -0.431 0.042 0.389 -0.154 0.015 0.139 -0.144 0.014 0.13 19 C 13 -0.5702 0.8197 0.0535 -0.3364 -0.2924 0.8952 0.7494 0.4925 0.4425 -0.0028 4.0E-4 0.0024 -1.514 0.222 1.292 -0.54 0.079 0.461 -0.505 0.074 0.431 20 H 1 -0.6489 0.0331 0.7601 -0.4972 0.7377 -0.4566 0.5759 0.6743 0.4623 -0.0032 6.0E-4 0.0026 -1.73 0.325 1.405 -0.617 0.116 0.501 -0.577 0.108 0.469 21 H 1 -0.5372 -0.2247 0.813 -0.0255 0.9678 0.2506 0.8431 -0.1139 0.5256 -0.0037 5.0E-4 0.0032 -0.494 0.065 0.428 -0.176 0.023 0.153 -0.165 0.022 0.143 22 C 13 0.6706 -0.6408 0.3736 0.1607 0.6172 0.7702 0.7242 0.4565 -0.5169 -0.0029 8.0E-4 0.0021 -1.541 0.435 1.106 -0.55 0.155 0.395 -0.514 0.145 0.369 23 H 1 0.5407 0.3081 0.7827 -0.5624 0.8244 0.064 0.6256 0.4748 -0.6191 -0.004 -2.0E-4 0.0042 -2.13 -0.085 2.216 -0.76 -0.03 0.791 -0.711 -0.028 0.739 24 H 1 -0.6379 0.7656 -0.0838 0.0193 0.1246 0.992 0.7699 0.6312 -0.0942 -0.0055 5.0E-4 0.005 -0.738 0.068 0.67 -0.263 0.024 0.239 -0.246 0.023 0.223 25 C 13 -0.4717 -0.6167 0.6302 -0.3461 0.7869 0.511 0.811 -0.023 0.5846 -0.0051 -3.0E-4 0.0054 -2.72 -0.147 2.867 -0.971 -0.052 1.023 -0.907 -0.049 0.956 26 H 1 0.2561 0.9645 -0.0648 0.0584 0.0515 0.997 0.9649 -0.2591 -0.0431 -0.0073 -0.0034 0.0107 -3.884 -1.805 5.689 -1.386 -0.644 2.03 -1.295 -0.602 1.898 27 H 1 0.9999 -0.0033 -0.0153 0.014 -0.2541 0.9671 0.0071 0.9672 0.254 -0.3103 0.1549 0.1555 -41.645 20.781 20.864 -14.86 7.415 7.445 -13.891 6.932 6.959 28 C 13 0.1173 0.2479 0.9617 0.9895 0.0534 -0.1344 -0.0846 0.9673 -0.2391 -0.004 0.0017 0.0023 -2.143 0.92 1.223 -0.765 0.328 0.436 -0.715 0.307 0.408 29 H 1 0.1797 0.7809 0.5982 0.7956 -0.473 0.3785 -0.5785 -0.4079 0.7063 -0.0038 0.0017 0.0021 -2.031 0.884 1.147 -0.725 0.316 0.409 -0.677 0.295 0.382 30 H 1 -0.1102 -0.6793 0.7256 0.8983 -0.3804 -0.2198 0.4253 0.6276 0.6521 -0.004 0.0016 0.0024 -2.134 0.834 1.3 -0.762 0.298 0.464 -0.712 0.278 0.434 31 H 1 -0.1377 -0.086 0.9867 0.9896 0.03 0.1407 -0.0417 0.9958 0.081 -0.0039 0.0019 0.002 -2.095 1.015 1.08 -0.748 0.362 0.385 -0.699 0.338 0.36 32 H 1 -0.1603 0.9052 -0.3936 -0.5056 0.2672 0.8204 0.8478 0.3305 0.4148 -0.0042 0.0016 0.0026 -2.254 0.865 1.39 -0.804 0.309 0.496 -0.752 0.288 0.464 33 H 1 -6.70354272e-01 -5.77796514e-01 -2.51010339e-02 2.42606895e+02 1.82462535e+01 1.41691579e+02 3.92488813e-01 6.99390500e-01 1.18829310e+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 6 6 6 6 1 1 6 6 1 1 1 1 1 1 6 6 6 6 6 1 1 6 1 1 6 1 1 6 1 1 1 1 1 1 -0.009912925 -0.006132584 -0.000724664 0.002676875 0.001214656 0.000300968 0.005367179 0.003825095 0.000186396 -0.000003251 -0.000907515 -0.000107457 -0.000234764 0.000326612 0.000034273 -0.000087477 0.000176954 -0.000022928 0.000238505 0.000757553 0.000269232 -0.000282237 -0.000058677 -0.000110708 0.000019312 -0.000007275 0.000000759 0.000250704 0.000073877 0.000101600 -0.000021097 -0.000058079 -0.000089474 0.000143167 -0.000016093 0.000010118 -0.000018050 0.000035911 0.000012594 -0.000111026 0.000114283 -0.000002923 0.009445199 0.000143754 0.000038373 0.000277886 0.000243622 0.000221531 0.000370162 0.000110837 -0.000308498 0.000588596 0.000272957 0.000054824 0.000022950 0.000646375 0.000781847 0.000013532 0.000000116 0.000024255 0.000002609 0.000033181 0.000037031 -0.000056095 0.000331802 -0.000931009 0.000020631 0.000012296 -0.000020523 -0.000038652 -0.000024786 0.000032342 0.000685807 -0.000587680 0.000012388 -0.000075140 0.000074373 0.000005925 -0.000630516 0.000143235 -0.000175197 -0.009073079 -0.000727938 0.000329206 0.000058447 -0.000010210 -0.000011156 0.000111568 -0.000022347 0.000014978 0.000069764 -0.000010549 0.000030259 0.000100806 0.000014359 0.000010980 0.000047815 0.000024136 -0.000015506 0.000032793 -0.000012251 0.000010166 0.009912925 0.001896738 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.1214 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10217 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= 102 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= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.78D+02 9.33D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 4.54D+01 7.07D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.42D+00 2.83D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 2.79D-02 2.60D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 3.34D-04 2.12D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 3.40D-06 1.72D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 2.90D-08 1.84D-05. 50 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 2.27D-10 1.26D-06. 7 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 1.68D-12 7.59D-08. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 1.53D-14 9.29D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 774 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.1316 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10217 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= 102 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= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.78D+02 9.30D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 4.51D+01 6.87D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.42D+00 2.84D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 2.80D-02 2.63D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 3.35D-04 2.14D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 3.42D-06 1.72D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 2.90D-08 1.88D-05. 50 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 2.28D-10 1.30D-06. 7 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 1.69D-12 7.78D-08. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 1.55D-14 9.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 774 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.1332 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10217 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= 102 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= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.77D+02 9.30D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 4.50D+01 6.85D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.42D+00 2.84D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 2.80D-02 2.64D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 3.35D-04 2.14D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 3.43D-06 1.72D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 2.90D-08 1.88D-05. 50 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 2.28D-10 1.31D-06. 7 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 1.70D-12 7.79D-08. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 1.55D-14 9.25D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 774 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -544.572983051958 -544.638523699838 -0.065540647880 -544.708118693080 -0.069594993243 -544.726361459005 -0.018242765925 -544.729245168464 -0.002883709459 -544.731491055161 -0.002245886697 -544.732545289356 -0.001054234195 -544.732977768578 -0.000432479222 -544.733223707262 -0.000245938684 -544.733395503770 -0.000171796508 -544.733552704807 -0.000157201037 -544.733652010601 -0.000099305794 -544.733706628866 -0.000054618265 -544.733743567261 -0.000036938395 -544.733748355187 -0.000004787926 -544.733748863775 -0.000000508589 -544.733748942168 -0.000000078393 -544.733748958313 -0.000000016145 -544.733748961516 -0.000000003203 -544.733748962529 -0.000000001013 -544.733748962637 -0.000000000108 -544.733748962649 -0.000000000012 -544.733748962661 -0.000000000011 -544.733748963 23 0.1332 5.380451076219e+02 -3.096419474332e+03 1.094599432740e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221025182 LenY= 3220928641 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. 0.1332 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10217 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= 102 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= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.77D+02 9.30D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 4.50D+01 6.85D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.42D+00 2.84D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 2.80D-02 2.64D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 3.35D-04 2.14D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 3.43D-06 1.72D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 2.90D-08 1.88D-05. 50 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 2.28D-10 1.31D-06. 7 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 1.70D-12 7.79D-08. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 1.55D-14 9.25D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 774 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.83 Bohr**3. 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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)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -544.733749 0.133151 0. 0.003728 5.162E-9 1.309E-6 0.3030418 0.316232 -544.417517 -544.4165728 -544.4703468 C01 [X(C14H20)] -0.5126239 -0.5410286 -0.0170297 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0.0585499 -0.0537995 0.0886885 0.0315708 0.0369334 -0.1230792 0.0898001 -0.0631395 -0.0046367 0.0386923 0.0301696 0.088342 -0.0053349 -0.0563099 0.0975577 -0.111255 -0.0585617 237.4511286|16.1924928|141.1345713|0.0640386|0.4027139|118.9189256 -0.000000015 0.000000133 -0.000000837 0.000000098 0.000000196 -0.000001345 -0.000000147 0.000000195 -0.000001226 0.000000365 0.000000371 -0.000002526 0.000000719 0.000000115 -0.000001032 -0.000000668 0.000000232 -0.000001317 -0.000000112 0.000000369 -0.000002380 -0.000000264 0.000000458 -0.000002991 0.000001233 0.000000333 -0.000002577 0.000000261 0.000000442 -0.000003009 -0.000000741 0.000000429 -0.000002590 0.000000652 0.000000356 -0.000002593 -0.000001128 0.000000504 -0.000002966 -0.000000057 0.000000584 -0.000003829 -0.000000045 -0.000000140 0.000000777 -0.000000786 -0.000000077 0.000000925 0.000001237 -0.000000203 0.000000905 -0.000000413 -0.000000135 0.000001046 -0.000000873 -0.000000288 0.000002157 -0.000000482 -0.000000073 0.000000626 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AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;22;25;28;5;6;9;10;11;12;13;14;20;21;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.111,.0302,-.0113;1.7166,-1.3319,-.0853;1.6717,1.1499,.0318;3.2037,-1.1457,.3085;1.2403,-2.0714,.579;1.6371,-1.7375,-1.1086;3.1369,1.4141,.0753;3.8487,.0953,-.3229;3.2663,-1.0617,1.4072;3.7715,-2.047,.0263;3.4531,2.2358,-.5872;3.4269,1.718,1.0961;3.8161,-.0053,-1.4217;4.9137,.1445,-.0423;-.9294,.0031,-.0141;-1.1701,-1.0078,-1.1656;-1.129,-.4803,1.4465;-1.1319,1.5073,-.3028;-2.7071,-.8628,-1.2102;-.8365,-2.0182,-.886;-.6442,-.7235,-2.0901;-2.6709,-.5534,1.4056;-.6277,-1.4379,1.6526;-.7305,.2645,2.1516;-2.6746,1.5474,-.1649;-.7602,1.7527,-1.3092;-.5543,2.1148,.4143;-2.6963,.048,.0086;-3.0826,-.3587,-2.1132;-3.277,-1.7946,-1.075;-3.0736,-1.5771,1.4364;-3.1951,.0455,2.1654;-3.2143,1.9125,-1.0508;-3.0352,2.0963,.7173; Gaussian 16 GINC-N6362 ZW519 L-TS-cyclohexyne-fo_tight_redo ES64L-G16RevC.02 96 C1[X(C14H20)] 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;22;25;28;5;6;9;10;11;12;13;14;20;21;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.111,.0302,-.0113;1.7166,-1.3319,-.0853;1.6717,1.1499,.0318;3.2037,-1.1457,.3085;1.2403,-2.0714,.579;1.6371,-1.7375,-1.1086;3.1369,1.4141,.0753;3.8487,.0953,-.3229;3.2663,-1.0617,1.4072;3.7715,-2.047,.0263;3.4531,2.2358,-.5872;3.4269,1.718,1.0961;3.8161,-.0053,-1.4217;4.9137,.1445,-.0423;-.9294,.0031,-.0141;-1.1701,-1.0078,-1.1656;-1.129,-.4803,1.4465;-1.1319,1.5073,-.3028;-2.7071,-.8628,-1.2102;-.8365,-2.0182,-.886;-.6442,-.7235,-2.0901;-2.6709,-.5534,1.4056;-.6277,-1.4379,1.6526;-.7305,.2645,2.1516;-2.6746,1.5474,-.1649;-.7602,1.7527,-1.3092;-.5543,2.1148,.4143;-2.6963,.048,.0086;-3.0826,-.3587,-2.1132;-3.277,-1.7946,-1.075;-3.0736,-1.5771,1.4364;-3.1951,.0455,2.1654;-3.2143,1.9125,-1.0508;-3.0352,2.0963,.7173; L-TS-cyclohexyne-fo_tight_redo Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 12 12 12 12 1 1 12 12 1 1 1 1 1 1 12 12 12 12 12 1 1 12 1 1 12 1 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 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 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 0 0 0 0 1 1 0 0 1 1 1 1 1 1 0 0 0 0 0 1 1 0 1 1 0 1 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 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 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 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Structure from the checkpoint file: "/work/9649676.1.houk_pod_xgold.q/Gau-29875.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 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 22 22 22 25 25 25 2 3 15 4 5 6 7 8 9 10 8 11 12 13 14 16 17 18 28 19 20 21 22 23 24 25 26 27 28 29 30 28 31 32 28 33 34 1.4924 1.253 2.0406 1.5496 1.1023 1.1036 1.4895 1.5345 1.1037 1.1019 1.5506 1.1019 1.1039 1.1039 1.1025 1.5511 1.5514 1.545 1.7676 1.5444 1.1002 1.101 1.5441 1.1003 1.1003 1.5494 1.1006 1.1031 1.5216 1.1002 1.1007 1.5212 1.1005 1.1004 1.5096 1.0997 1.0998 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 3 3 3 8 8 11 4 4 4 7 7 13 1 1 1 16 16 16 17 17 18 15 15 15 19 19 20 15 15 15 22 22 23 15 15 15 25 25 26 16 16 16 28 28 29 17 17 17 28 28 31 18 18 18 28 28 33 15 15 15 19 19 22 1 1 1 2 2 2 2 2 2 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 28 28 28 28 28 28 3 15 15 4 5 6 5 6 6 7 8 9 10 9 10 10 8 11 12 11 12 12 7 13 14 13 14 14 16 17 18 17 18 28 18 28 28 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 28 31 32 31 32 32 28 33 34 33 34 34 19 22 25 22 25 25 129.4724 113.1752 117.3441 105.4958 114.022 110.6228 110.0021 110.4217 106.3243 126.846 113.3246 108.4548 109.3367 108.9189 109.8485 106.7354 107.0526 113.3883 109.529 110.3761 110.5511 105.9766 112.9051 108.8691 109.7183 108.6358 109.8872 106.6182 99.4895 97.5573 96.8006 118.4175 118.3907 82.5841 117.5414 82.3691 81.1772 96.5884 111.272 112.3933 113.292 115.2657 107.8003 96.7939 112.8825 110.2296 114.7487 114.2492 107.7029 97.9967 110.0986 110.2448 114.323 116.6976 107.1472 91.4895 113.9786 115.6105 112.6769 114.3323 108.1836 91.2783 114.1252 115.5721 112.7931 114.2655 108.2151 89.9309 115.1839 114.2514 114.5377 113.5078 108.6382 88.9453 89.1417 90.5395 119.9397 120.1722 119.8692 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A80 A81 1 1 15 15 28 28 16 16 -1 -2 182.0737 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.1412 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 3 3 3 15 15 15 2 15 2 2 2 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 2 2 2 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 1 1 1 17 17 17 18 18 18 28 28 28 1 1 1 16 16 16 18 18 18 28 28 28 1 1 1 16 16 16 17 17 17 28 28 28 16 16 16 17 17 17 18 18 18 15 15 15 20 20 20 21 21 21 15 15 15 23 23 23 24 24 24 15 15 15 26 26 26 27 27 27 16 16 16 29 29 29 30 30 30 17 17 17 31 31 31 32 32 32 18 18 18 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 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 2 2 2 2 2 2 3 3 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 28 28 28 28 28 28 28 28 28 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 4 5 6 4 5 6 7 7 16 17 18 16 17 18 8 9 10 8 9 10 8 9 10 8 11 12 7 13 14 7 13 14 7 13 14 4 13 14 4 13 14 4 13 14 19 20 21 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 25 26 27 19 22 25 19 22 25 19 22 25 28 29 30 28 29 30 28 29 30 28 31 32 28 31 32 28 31 32 28 33 34 28 33 34 28 33 34 15 22 25 15 22 25 15 22 25 15 19 25 15 19 25 15 19 25 15 19 22 15 19 22 15 19 22 15.9187 136.728 -103.5018 -165.1718 -44.3626 75.4076 -2.6749 178.4538 -45.6776 74.913 -166.0374 133.3746 -106.0347 13.0149 -42.4542 78.6181 -165.3534 -165.8542 -44.7819 71.2465 77.0996 -161.8281 -45.7997 14.9118 136.8805 -104.982 59.6641 -61.0672 -177.3982 -61.1463 178.1224 61.7914 -177.7198 61.5489 -54.782 -41.5538 79.3103 -164.3975 -165.3926 -44.5285 71.7637 77.6827 -161.4532 -45.161 -174.2956 67.5328 -53.4793 81.6964 -36.4752 -157.4873 -71.1858 170.6426 49.6304 4.5632 -113.6084 125.3795 -177.6759 -57.1523 63.331 -72.5534 47.9702 168.4536 80.5587 -158.9178 -38.4344 4.7048 125.2284 -114.2883 -174.432 65.9444 -52.0624 80.9016 -38.722 -156.7288 -72.2178 168.1586 50.1518 4.338 -115.2857 126.7076 -4.6019 115.3653 -124.7697 -124.7101 -4.7429 115.1221 115.7583 -124.2744 -4.4095 -5.2604 110.4395 -123.2647 111.3125 -132.9877 -6.6919 -123.8527 -8.1528 118.143 -5.422 110.3366 -123.222 -124.5076 -8.749 117.6925 110.4008 -133.8406 -7.3991 -5.0211 -122.3016 110.8875 111.3581 -5.9224 -132.7333 -122.5229 120.1967 -6.6143 4.5847 -83.817 94.5956 -112.2526 159.3457 -22.2417 123.683 35.2813 -146.3061 4.7241 93.0123 -85.4051 -112.202 -23.9138 157.6688 123.6485 -148.0633 33.5193 4.3447 -84.7489 93.6648 122.1988 33.1051 -148.4812 -112.2317 158.6746 -22.9117 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.10623 0.00036 0.00277 0.00345 0.00389 0.00412 0.00416 0.00635 0.00967 0.01497 0.01699 0.01714 0.01749 0.02394 0.02484 0.02545 0.02725 0.02862 0.03327 0.03479 0.03536 0.03847 0.03858 0.04160 0.04176 0.04239 0.04379 0.04449 0.04492 0.04605 0.04865 0.04898 0.04957 0.05104 0.05140 0.05248 0.05268 0.05402 0.05574 0.05901 0.06243 0.06301 0.06347 0.06444 0.06678 0.06969 0.07102 0.07574 0.08099 0.08492 0.08786 0.08804 0.08854 0.09922 0.10400 0.10708 0.10891 0.11439 0.16263 0.18757 0.20100 0.20222 0.21022 0.21641 0.22083 0.22754 0.23546 0.24526 0.25715 0.26482 0.28506 0.29111 0.30584 0.31475 0.31977 0.33228 0.33274 0.33411 0.33543 0.33551 0.33769 0.33808 0.33879 0.33887 0.33957 0.34060 0.34105 0.34145 0.34165 0.34209 0.34267 0.34308 0.34349 0.34397 0.34465 0.73845 R3 R19 A1 R2 A2 1 0.61260 -0.37398 0.20763 -0.15595 -0.13942 A4 D65 D49 D48 D63 Angle between quadratic step and forces= 72.16 degrees. 1 2 0.00000385 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 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 2.82027 2.36782 3.85616 2.92831 2.08303 2.08552 2.81467 2.89988 2.08561 2.08237 2.93017 2.08224 2.08601 2.08607 2.08338 2.93114 2.93171 2.91959 3.34037 2.91854 2.07901 2.08059 2.91800 2.07931 2.07925 2.92794 2.07975 2.08458 2.87542 2.07907 2.07993 2.87458 2.07967 2.07946 2.85267 2.07812 2.07826 2.25972 1.97528 2.04804 1.84125 1.99006 1.93073 1.91990 1.92722 1.85571 2.21388 1.97789 1.89289 1.90829 1.90099 1.91722 1.86288 1.86842 1.97900 1.91164 1.92643 1.92948 1.84964 1.97057 1.90012 1.91494 1.89605 1.91789 1.86084 1.73642 1.70270 1.68949 2.06678 2.06631 1.44137 2.05148 1.43761 1.41681 1.68579 1.94206 1.96163 1.97732 2.01177 1.88147 1.68937 1.97017 1.92387 2.00274 1.99402 1.87977 1.71036 1.92158 1.92414 1.99531 2.03676 1.87007 1.59679 1.98930 2.01778 1.96658 1.99548 1.88816 1.59311 1.99186 2.01711 1.96861 1.99431 1.88871 1.56959 2.01034 1.99406 1.99906 1.98108 1.89609 1.55239 1.55582 1.58021 2.09334 2.09740 2.09211 3.17778 3.16151 0.27783 2.38635 -1.80645 -2.88279 -0.77427 1.31611 -0.04669 3.11461 -0.79722 1.30748 -2.89790 2.32783 -1.85066 0.22715 -0.74096 1.37215 -2.88596 -2.89470 -0.78159 1.24349 1.34564 -2.82443 -0.79936 0.26026 2.38901 -1.83228 1.04134 -1.06582 -3.09618 -1.06720 3.10882 1.07846 -3.10180 1.07423 -0.95613 -0.72525 1.38423 -2.86928 -2.88665 -0.77717 1.25251 1.35582 -2.81789 -0.78821 -3.04203 1.17867 -0.93339 1.42587 -0.63661 -2.74867 -1.24243 2.97827 0.86621 0.07964 -1.98284 2.18829 -3.10103 -0.99750 1.10533 -1.26630 0.83724 2.94007 1.40601 -2.77364 -0.67081 0.08211 2.18565 -1.99471 -3.04441 1.15095 -0.90866 1.41200 -0.67583 -2.73543 -1.26044 2.93492 0.87531 0.07571 -2.01211 2.21146 -0.08032 2.01350 -2.17764 -2.17660 -0.08278 2.00926 2.02036 -2.16900 -0.07696 -0.09181 1.92753 -2.15138 1.94277 -2.32107 -0.11680 -2.16164 -0.14229 2.06198 -0.09463 1.92574 -2.15063 -2.17307 -0.15270 2.05412 1.92686 -2.33596 -0.12914 -0.08763 -2.13456 1.93535 1.94356 -0.10336 -2.31663 -2.13843 2.09783 -0.11544 0.08002 -1.46288 1.65100 -1.95918 2.78111 -0.38819 2.15868 0.61578 -2.55352 0.08245 1.62337 -1.49060 -1.95829 -0.41737 2.75184 2.15807 -2.58419 0.58502 0.07583 -1.47915 1.63476 2.13277 0.57779 -2.59149 -1.95881 2.76939 -0.39988 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 2.82027 2.36782 3.85616 2.92831 2.08303 2.08552 2.81467 2.89988 2.08561 2.08237 2.93017 2.08224 2.08601 2.08607 2.08338 2.93114 2.93171 2.91959 3.34037 2.91854 2.07901 2.08059 2.91800 2.07931 2.07925 2.92794 2.07975 2.08458 2.87542 2.07907 2.07993 2.87458 2.07967 2.07946 2.85267 2.07812 2.07826 2.25972 1.97528 2.04804 1.84125 1.99006 1.93073 1.91990 1.92722 1.85571 2.21388 1.97789 1.89289 1.90829 1.90099 1.91722 1.86288 1.86842 1.97900 1.91164 1.92643 1.92948 1.84964 1.97057 1.90012 1.91495 1.89605 1.91789 1.86084 1.73642 1.70270 1.68949 2.06678 2.06631 1.44137 2.05148 1.43761 1.41681 1.68579 1.94206 1.96163 1.97732 2.01177 1.88147 1.68937 1.97017 1.92387 2.00274 1.99402 1.87977 1.71036 1.92158 1.92414 1.99531 2.03676 1.87007 1.59679 1.98930 2.01778 1.96658 1.99548 1.88816 1.59311 1.99186 2.01711 1.96861 1.99431 1.88871 1.56959 2.01034 1.99406 1.99906 1.98108 1.89609 1.55239 1.55582 1.58021 2.09334 2.09740 2.09211 3.17778 3.16151 0.27784 2.38635 -1.80645 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-1.95918 2.78111 -0.38819 2.15868 0.61578 -2.55352 0.08245 1.62337 -1.49060 -1.95829 -0.41737 2.75184 2.15807 -2.58419 0.58502 0.07583 -1.47915 1.63476 2.13277 0.57779 -2.59148 -1.95881 2.76940 -0.39988 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000022 0.000004 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -5.801602e-13 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 2 2 2 3 4 4 4 7 7 7 8 8 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 22 22 22 25 25 25 2 3 15 4 5 6 7 8 9 10 8 11 12 13 14 16 17 18 28 19 20 21 22 23 24 25 26 27 28 29 30 28 31 32 28 33 34 1.4924 1.253 2.0406 1.5496 1.1023 1.1036 1.4895 1.5345 1.1037 1.1019 1.5506 1.1019 1.1039 1.1039 1.1025 1.5511 1.5514 1.545 1.7676 1.5444 1.1002 1.101 1.5441 1.1003 1.1003 1.5494 1.1006 1.1031 1.5216 1.1002 1.1007 1.5212 1.1005 1.1004 1.5096 1.0997 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 3 3 3 8 8 11 4 4 4 7 7 13 1 1 1 16 16 16 17 17 18 15 15 15 19 19 20 15 15 15 22 22 23 15 15 15 25 25 26 16 16 16 28 28 29 17 17 17 28 28 31 18 18 18 28 28 33 15 15 15 19 19 22 1 1 1 2 2 2 2 2 2 3 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 28 28 28 28 28 28 3 15 15 4 5 6 5 6 6 7 8 9 10 9 10 10 8 11 12 11 12 12 7 13 14 13 14 14 16 17 18 17 18 28 18 28 28 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 28 31 32 31 32 32 28 33 34 33 34 34 19 22 25 22 25 25 129.4724 113.1752 117.3441 105.4958 114.022 110.6228 110.0021 110.4217 106.3243 126.846 113.3246 108.4548 109.3367 108.9189 109.8485 106.7354 107.0526 113.3883 109.529 110.3761 110.5511 105.9766 112.9051 108.8691 109.7183 108.6358 109.8872 106.6182 99.4895 97.5573 96.8006 118.4175 118.3907 82.5841 117.5414 82.3691 81.1772 96.5884 111.272 112.3933 113.292 115.2657 107.8003 96.7939 112.8825 110.2296 114.7487 114.2492 107.7029 97.9967 110.0986 110.2448 114.323 116.6976 107.1472 91.4895 113.9786 115.6105 112.6769 114.3323 108.1836 91.2783 114.1252 115.5721 112.7931 114.2655 108.2151 89.9309 115.1839 114.2514 114.5377 113.5078 108.6382 88.9453 89.1417 90.5395 119.9397 120.1722 119.8692 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A80 1 15 28 16 -1 182.0737 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 3 3 3 15 15 15 2 15 2 2 2 3 3 3 1 1 1 5 5 5 6 6 6 1 1 1 2 2 2 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 1 1 1 17 17 17 18 18 18 28 28 28 1 1 1 16 16 16 18 18 18 28 28 28 1 1 1 16 16 16 17 17 17 28 28 28 16 16 16 17 17 17 18 18 18 15 15 15 20 20 20 21 21 21 15 15 15 23 23 23 24 24 24 15 15 15 26 26 26 27 27 27 16 16 16 29 29 29 30 30 30 17 17 17 31 31 31 32 32 32 18 18 18 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 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 2 2 2 2 2 2 3 3 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 28 28 28 28 28 28 28 28 28 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 22 25 25 25 25 25 25 25 25 25 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 4 5 6 4 5 6 7 7 16 17 18 16 17 18 8 9 10 8 9 10 8 9 10 8 11 12 7 13 14 7 13 14 7 13 14 4 13 14 4 13 14 4 13 14 19 20 21 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 25 26 27 19 22 25 19 22 25 19 22 25 28 29 30 28 29 30 28 29 30 28 31 32 28 31 32 28 31 32 28 33 34 28 33 34 28 33 34 15 22 25 15 22 25 15 22 25 15 19 25 15 19 25 15 19 25 15 19 22 15 19 22 15 19 15.9187 136.728 -103.5018 -165.1718 -44.3626 75.4076 -2.6749 178.4538 -45.6776 74.913 -166.0374 133.3746 -106.0347 13.0149 -42.4542 78.6181 -165.3534 -165.8542 -44.7819 71.2465 77.0996 -161.8281 -45.7997 14.9118 136.8805 -104.982 59.6641 -61.0672 -177.3982 -61.1463 178.1224 61.7914 -177.7198 61.5489 -54.782 -41.5538 79.3103 -164.3975 -165.3926 -44.5285 71.7637 77.6827 -161.4532 -45.161 -174.2956 67.5328 -53.4793 81.6964 -36.4752 -157.4873 -71.1858 170.6426 49.6304 4.5632 -113.6084 125.3795 -177.6759 -57.1523 63.331 -72.5534 47.9702 168.4536 80.5587 -158.9178 -38.4344 4.7048 125.2284 -114.2883 -174.432 65.9444 -52.0624 80.9016 -38.722 -156.7288 -72.2178 168.1586 50.1518 4.338 -115.2857 126.7076 -4.6019 115.3653 -124.7697 -124.7101 -4.7429 115.1221 115.7583 -124.2744 -4.4095 -5.2604 110.4395 -123.2647 111.3125 -132.9877 -6.6919 -123.8527 -8.1528 118.143 -5.422 110.3366 -123.222 -124.5076 -8.749 117.6925 110.4008 -133.8406 -7.3991 -5.0211 -122.3016 110.8875 111.3581 -5.9224 -132.7333 -122.5229 120.1967 -6.6143 4.5847 -83.817 94.5956 -112.2526 159.3457 -22.2417 123.683 35.2813 -146.3061 4.7241 93.0123 -85.4051 -112.202 -23.9138 157.6688 123.6485 -148.0633 33.5193 4.3447 -84.7489 93.6648 122.1988 33.1051 -148.4812 -112.2317 158.6746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 310 A 296 A 296 490 310 52 52 919.0709211335 34 34 34 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 -0.0297361270 0.000000 1.492423 0.000000 1.252997 2.484929 0.000000 2.421634 1.549597 2.773718 0.000000 2.186725 1.102292 3.295796 2.187426 0.000000 2.146045 1.103608 3.104641 2.193772 1.765461 0.000000 2.454954 3.095661 1.489460 2.571249 3.999883 3.685550 0.000000 2.756122 2.576651 2.444857 1.534550 3.508782 2.977869 1.550579 0.000000 2.801691 2.168425 3.053810 1.103656 2.410339 3.072462 2.814300 2.161282 0.000000 3.375495 2.178612 3.824817 1.101944 2.590862 2.437065 3.519090 2.171962 1.769952 0.000000 3.268274 3.999434 2.176141 3.507032 4.980782 4.399635 1.101872 2.192755 3.858283 4.338242 0.000000 3.072207 3.690890 2.129850 2.978436 4.405471 4.472655 1.103871 2.196484 2.801721 3.929180 1.761314 0.000000 3.050845 2.820164 2.836448 2.160819 3.860794 2.801123 2.171827 1.103901 3.069351 2.503450 2.418854 3.075800 0.000000 3.804557 3.521815 3.395170 2.170694 4.334741 3.926224 2.186956 1.102477 2.504014 2.472277 2.608485 2.445913 1.769230 0.000000 2.040593 2.964518 2.843048 4.301888 3.059887 3.288544 4.305056 4.788947 4.556027 5.128586 4.951701 4.811528 4.949814 5.844903 0.000000 2.759270 3.099231 3.763721 4.617634 3.159929 2.901095 5.094697 5.207295 5.128731 5.188446 5.677126 5.803306 5.092425 6.293117 1.551094 0.000000 2.720948 3.342030 3.535949 4.528822 2.982957 3.969961 4.864856 5.314105 4.433747 5.337232 5.701626 5.070683 5.736366 6.254730 1.551395 2.665157 0.000000 2.701414 4.027666 2.846041 5.119549 4.383158 4.341154 4.286549 5.176948 5.372888 6.065017 4.651208 4.773278 5.293633 6.202834 1.544982 2.659278 2.647712 0.000000 4.100360 4.588518 4.976697 6.109356 4.499363 4.432556 6.402267 6.684605 6.524696 6.700975 6.923667 7.043148 6.582667 7.775342 2.311028 1.544424 3.113684 2.986984 0.000000 2.958651 2.762285 4.143675 4.302439 2.542061 2.499379 5.337792 5.170569 4.796446 4.697451 6.048625 6.005356 5.097505 6.201118 2.203283 1.100167 2.809147 3.585598 2.222462 0.000000 2.823223 3.156412 3.657301 4.553958 3.534501 2.682573 4.853382 4.896966 5.257173 5.072427 5.272980 5.717291 4.566934 5.986516 2.217944 1.101000 3.577996 2.899835 2.246992 1.778524 0.000000 4.080557 4.698788 4.862780 6.005411 4.276096 5.126581 6.274632 6.775940 5.958858 6.755487 7.018096 6.514472 7.097479 7.753046 2.314728 3.011580 1.544137 3.087620 2.634316 3.280533 4.044288 0.000000 2.819023 2.920163 3.822416 4.070831 2.245793 3.583754 4.979333 5.127521 3.919806 4.729530 5.930036 5.168118 5.590215 6.007010 2.223754 2.901926 1.100325 3.570919 3.584715 2.612398 3.810310 2.240012 0.000000 2.850293 3.679724 3.323851 4.567661 3.437100 4.499148 4.537539 5.207750 4.276349 5.488833 5.374858 4.528893 5.788977 6.056797 2.190427 3.579906 1.100294 2.780179 4.059512 3.801154 4.356120 2.233962 1.776979 0.000000 4.081295 5.251626 4.368922 6.483220 5.382959 5.502052 5.818046 6.684893 6.676348 7.383000 6.180706 6.232840 6.791163 7.717963 2.335301 3.129571 3.016145 1.549398 2.627357 4.075845 3.603647 2.622967 4.050299 3.285050 0.000000 2.855336 4.140844 2.841785 5.170124 4.710695 4.238937 4.149579 4.996182 5.613560 6.062760 4.301921 4.828938 4.903623 6.032011 2.183297 2.794426 3.565908 1.100554 3.261998 3.795273 2.598977 4.042085 4.355317 3.767250 2.239760 0.000000 2.701825 4.157599 2.456070 4.976378 4.557583 4.686291 3.772378 4.899794 5.066805 6.015210 4.132380 4.058598 5.192840 5.830075 2.187075 3.553284 2.851296 1.103110 4.017411 4.341844 3.786301 3.547073 3.762939 2.544109 2.270081 1.773114 0.000000 3.807437 4.624566 4.504919 6.027034 4.507150 4.818168 5.991412 6.553582 6.224145 6.798632 6.554109 6.439376 6.667804 7.610838 1.767648 2.196066 2.191597 2.161896 1.521607 2.920364 3.034956 1.521164 3.031416 2.916102 1.509570 2.896678 3.004047 0.000000 4.706955 5.300130 5.429534 6.782436 5.372971 5.018552 6.827436 7.173145 7.293505 7.376029 7.195452 7.548876 6.942204 8.275444 3.028750 2.230862 4.062339 3.250305 1.100196 3.050424 2.465589 3.548120 4.622968 4.910068 2.755975 3.239961 4.347209 2.194661 0.000000 4.869955 5.111738 5.863895 6.658458 4.818593 4.914578 7.263431 7.410374 7.036560 7.138463 7.859811 7.873710 7.323499 8.480294 3.141475 2.250829 3.563651 4.012562 1.100653 2.458055 3.018169 2.839266 3.819133 4.597372 3.515763 4.355725 4.991468 2.215135 1.782595 0.000000 4.710681 5.032081 5.650459 6.392401 4.426003 5.356643 7.026405 7.335568 6.360848 7.004557 7.825026 7.295935 7.622786 8.303501 3.032952 3.273802 2.232629 4.038395 2.765776 3.254678 4.366597 1.100511 2.459348 3.064842 3.533588 4.896680 4.584942 2.195938 3.752933 2.529043 0.000000 4.825080 5.575660 5.427545 6.768469 5.164428 6.103177 6.807088 7.470599 6.599287 7.582052 7.521505 6.913214 7.875710 8.404618 3.144144 4.038024 2.249917 3.533499 3.529623 4.374145 5.020771 1.100403 3.009140 2.474395 2.820813 4.573391 3.784480 2.213742 4.299108 3.727352 1.783002 0.000000 4.830334 5.980944 5.062265 7.238175 6.194461 6.071413 6.469489 7.329265 7.542248 8.101767 6.691276 6.982310 7.296683 8.379024 3.153003 3.566519 4.038600 2.249453 2.825775 4.596916 3.825441 3.522769 5.022292 4.374957 1.099695 2.472809 3.043530 2.206117 2.510819 3.707759 4.287616 3.718876 0.000000 4.689465 5.914072 4.849805 7.042868 5.972380 6.313684 6.242808 7.243915 7.082232 7.998453 6.619574 6.484269 7.478768 8.220245 3.057942 4.081591 3.286991 2.238282 3.546749 4.932972 4.642167 2.761845 4.377363 3.274831 1.099766 3.065955 2.499416 2.193783 3.747082 4.290740 3.743408 2.515691 1.786574 0.000000 C14H20 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 0 168.14979999999997 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;22;25;28;5;6;9;10;11;12;13;14;20;21;23;24;26;27;29;30;31;32;33;34/rA:34nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0H0H0C0H0H0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1113,.0324,-.0089;1.7187,-1.3277,-.1015;1.6705,1.1521,.051;3.205,-1.1454,.2971;1.2424,-2.0773,.5515;1.6412,-1.7188,-1.1306;3.1353,1.4174,.1004;3.8493,.1054,-.3156;3.2659,-1.077,1.3969;3.7743,-2.0418,.0029;3.4513,2.2489,-.5499;3.4235,1.7071,1.1258;3.8183,.0204,-1.4158;4.9139,.1519,-.0328;-.9291,.0028,-.0149;-1.1669,-.9919,-1.1811;-1.1301,-.5017,1.4383;-1.1331,1.5107,-.2824;-2.704,-.8482,-1.2259;-.8324,-2.0057,-.9155;-.6401,-.6937,-2.1008;-2.6718,-.5761,1.3942;-.6279,-1.4615,1.6314;-.7336,.2335,2.1545;-2.6761,1.5469,-.1461;-.7603,1.7709,-1.2847;-.5573,2.1086,.4441;-2.6961,.0452,.0059;-3.0789,-.3316,-2.1221;-3.2729,-1.7825,-1.1048;-3.0733,-1.6007,1.4098;-3.1979,.0112,2.1617;-3.215,1.924,-1.0275;-3.0386,2.0827,.7432; 1.5213274 0.4267388 0.3974433 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= 309 309 309 309 309 MxSgAt= 34 MxSgA2= 34. 1 open 1 1 1 -544.733748962646 -544.733748963 1 0.1332 5.380451074200e+02 -3.096419474662e+03 1.094599433272e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221025182 LenY= 3220928641 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. 0.1332 Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10217 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= 102 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= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.54D-14 1.00D-09 XBig12= 2.77D+02 9.30D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.54D-14 1.00D-09 XBig12= 4.50D+01 6.85D-01. 102 vectors produced by pass 2 Test12= 2.54D-14 1.00D-09 XBig12= 1.42D+00 2.84D-01. 102 vectors produced by pass 3 Test12= 2.54D-14 1.00D-09 XBig12= 2.80D-02 2.64D-02. 102 vectors produced by pass 4 Test12= 2.54D-14 1.00D-09 XBig12= 3.35D-04 2.14D-03. 102 vectors produced by pass 5 Test12= 2.54D-14 1.00D-09 XBig12= 3.43D-06 1.72D-04. 102 vectors produced by pass 6 Test12= 2.54D-14 1.00D-09 XBig12= 2.90D-08 1.88D-05. 50 vectors produced by pass 7 Test12= 2.54D-14 1.00D-09 XBig12= 2.28D-10 1.31D-06. 7 vectors produced by pass 8 Test12= 2.54D-14 1.00D-09 XBig12= 1.70D-12 7.79D-08. 3 vectors produced by pass 9 Test12= 2.54D-14 1.00D-09 XBig12= 1.55D-14 9.25D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 774 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.83 Bohr**3. 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