Gaussian 16 GINC-N7011 ZW519 L-TS-cyclohexadiene-O-2-fo_tight_redo ES64L-G16RevC.02 2-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 32 32 52 52 286 (5D, 7F) def2SVP 90 90 90 90 90 90 C1[X(C13H18O)] C1[X(C13H18O)] C1[X(C13H18O)] C1[X(C13H18O)] C1[X(C13H18O)] C1[X(C13H18O)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svpInt=UltraFine 172.1385 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;29;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;27;28;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0922,-1.2255,-.9211;-.8835,.0171,-.0185;-1.1023,-.1392,1.5146;-2.643,-.1988,1.501;-1.1618,1.4187,-.6186;-2.7043,1.3628,-.5959;-2.6723,-.0315,-.0076;-2.6386,-1.2447,-.9108;-.6214,-2.1134,-.473;-.6361,-1.0786,-1.9121;-.6239,-1.0476,1.9077;-.6777,.7225,2.052;-3.0664,-1.1556,1.841;-3.1465,.6146,2.0446;-.7346,1.5191,-1.6276;-.7174,2.1995,.0188;-3.1771,1.4102,-1.5877;-3.1856,2.1076,.055;-3.1046,-1.0736,-1.8922;-3.0868,-2.1446,-.4644;1.1114,.0471,.0065;1.7332,1.2315,-.1648;1.7058,-1.1339,.2477;3.1466,1.1366,.3534;1.466,1.9851,-.9072;1.297,-1.9309,.8738;3.1643,.9928,1.4511;3.7487,2.0206,.1034;3.1688,-1.2124,-.1537;3.6815,-1.7994,.6359;3.329,-1.7456,-1.1068;3.7856,.0439,-.3006; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9715669.1.houk_pod_xgold.q/Gau-17114.inp" -scrdir="/work/9715669.1.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-cyclohexadiene-O-2-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 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12 12 12 12 1 1 1 1 12 1 1 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 1 1 1 0 1 1 0 -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 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 21 21 22 22 23 23 24 24 24 29 29 29 2 8 9 10 3 5 7 21 4 11 12 7 13 14 6 15 16 7 17 18 8 19 20 22 23 24 25 26 29 27 28 32 30 31 32 1.5499 1.5466 1.1003 1.1007 1.5565 1.5499 1.7895 1.9952 1.542 1.0993 1.1007 1.5182 1.1001 1.1002 1.5437 1.1002 1.1015 1.5137 1.0997 1.1 1.5129 1.0998 1.1 1.3486 1.344 1.5084 1.0911 1.0929 1.519 1.1072 1.0984 1.4248 1.1095 1.1039 1.4072 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 2 8 8 9 1 1 1 1 3 3 3 5 5 2 2 2 4 4 11 3 3 3 7 7 13 2 2 2 6 6 15 5 5 5 7 7 17 2 2 2 4 4 6 1 1 1 7 7 19 2 2 22 21 21 24 21 21 26 22 22 22 27 27 28 23 23 23 30 30 31 24 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 29 29 29 29 29 29 32 8 9 10 9 10 10 3 5 7 21 5 7 21 7 21 4 11 12 11 12 12 7 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 4 6 8 6 8 8 7 19 20 19 20 20 22 23 23 24 25 25 26 29 29 27 28 32 28 32 32 30 31 32 31 32 32 29 98.0876 110.6164 111.1914 114.5236 114.957 107.2848 118.3055 118.3821 81.2098 98.8584 116.5473 81.4167 97.4519 81.223 99.8339 97.7977 111.9618 110.3704 113.9521 114.8301 107.7292 91.3611 114.5486 115.1075 113.299 113.6179 108.3094 98.1057 111.5864 110.1511 113.8755 114.852 108.017 91.0274 114.5017 114.9178 113.5391 113.764 108.4442 89.4139 89.6426 89.7626 119.219 120.2961 120.4709 90.9356 114.5699 114.8548 113.4865 113.8724 108.4631 118.2038 115.5485 126.1961 109.46 125.4589 120.4411 125.3229 115.0849 118.2945 111.3318 112.6322 108.1076 108.7459 110.3831 105.4808 106.5191 113.1391 113.8031 106.9648 110.1227 106.1139 116.1139 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A74 A75 7 7 2 2 21 21 1 1 -1 -2 180.0682 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.2872 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 8 8 8 8 9 9 9 9 10 10 10 10 2 2 2 9 9 9 10 10 10 1 1 1 5 5 5 7 7 7 21 21 21 1 1 1 3 3 3 7 7 7 21 21 21 1 1 1 3 3 3 5 5 5 1 1 3 3 5 5 2 2 2 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 2 2 2 4 4 4 6 6 6 2 2 23 23 2 2 22 22 21 21 21 25 25 25 21 21 21 26 26 26 22 27 28 23 30 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 29 29 29 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 21 21 21 21 21 21 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 22 22 22 22 23 23 23 23 24 24 24 24 24 24 29 29 29 29 29 29 32 32 32 32 32 32 3 5 7 21 3 5 7 21 3 5 7 21 7 19 20 7 19 20 7 19 20 4 11 12 4 11 12 4 11 12 4 11 12 6 15 16 6 15 16 6 15 16 6 15 16 4 6 8 4 6 8 4 6 8 22 23 22 23 22 23 7 13 14 7 13 14 7 13 14 2 6 8 2 6 8 2 6 8 7 17 18 7 17 18 7 17 18 2 4 8 2 4 8 2 4 8 1 19 20 1 19 20 1 19 20 24 25 24 25 26 29 26 29 27 28 32 27 28 32 30 31 32 30 31 32 29 29 29 24 24 24 75.7147 -74.5096 0.477 179.1898 -44.3768 165.399 -119.6144 59.0984 -163.4763 46.2995 121.286 -60.0012 -0.5577 115.9128 -117.535 116.5549 -126.9746 -0.4224 -118.5175 -2.047 124.5052 -74.3716 45.433 165.4317 76.3924 -163.803 -43.8043 0.7466 120.5512 -119.4502 -178.6622 -58.8576 61.141 75.2309 -44.5064 -164.4736 -75.51 164.7528 44.7855 0.2519 -119.4853 120.5474 -179.0277 61.2351 -58.7322 119.8182 -120.9564 -0.4828 -0.7513 118.4741 -121.0523 -119.4798 -0.2543 120.2193 135.3451 -47.1043 -104.3654 73.1852 14.329 -168.1203 -0.8704 115.6048 -117.8517 -119.157 -2.6818 123.8618 115.9045 -127.6203 -1.0768 0.7501 -88.5126 90.1327 -116.8122 153.9251 -27.4296 119.0202 29.7575 -151.5971 -0.2943 -116.8548 116.6249 117.7032 1.1427 -125.3775 -117.0028 126.4367 -0.0835 0.2524 89.3809 -89.262 117.6555 -153.216 28.1411 -117.6729 -28.5443 152.8128 0.4782 -116.9424 118.3135 -88.7043 153.8751 29.131 89.9239 -27.4966 -152.2408 160.395 -43.9122 -16.8664 138.8263 -31.5692 161.7308 145.7559 -20.9441 -66.2464 171.3005 55.1594 136.6394 14.1863 -101.9548 141.1842 -101.5763 19.6486 -26.5078 90.7318 -148.0434 -57.7412 64.2498 -178.4498 20.3003 -99.211 145.3651 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 300 A 286 A 476 300 927.7755646509 32 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 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.10525 0.00032 0.00190 0.00254 0.00395 0.00453 0.00515 0.00805 0.01171 0.01639 0.01675 0.01721 0.01791 0.01833 0.02057 0.02484 0.02524 0.02865 0.03374 0.03518 0.03547 0.04152 0.04174 0.04381 0.04433 0.04669 0.04896 0.04912 0.05048 0.05163 0.05213 0.05264 0.05290 0.05726 0.05878 0.05900 0.06171 0.06250 0.06298 0.06429 0.06513 0.07576 0.07596 0.08761 0.08813 0.09110 0.09758 0.10177 0.10305 0.10591 0.10689 0.10926 0.11479 0.13728 0.17239 0.20519 0.20747 0.21084 0.21644 0.21729 0.21979 0.22470 0.22819 0.25849 0.27890 0.28530 0.28991 0.29999 0.30833 0.31614 0.32820 0.33830 0.33898 0.33917 0.33951 0.34009 0.34077 0.34114 0.34141 0.34202 0.34218 0.34268 0.34300 0.34348 0.35279 0.35864 0.36220 0.36655 0.51526 0.53168 9.020562075e-17 0.00000000e+00 Linear search 1 2 0.00000193 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 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 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 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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 -0.00000 0.00000 0.00000 0.00000 2.92607 2.92496 2.07932 2.07995 2.93528 2.92540 3.33803 3.92597 2.91901 2.07824 2.07994 2.87475 2.07933 2.07951 2.92084 2.07960 2.08095 2.86868 2.07878 2.07917 2.86735 2.07895 2.07915 2.54959 2.54002 2.85187 2.06246 2.06566 2.86952 2.09205 2.07536 2.69071 2.09713 2.08525 2.65688 1.69251 1.94160 1.94854 1.99850 2.00759 1.87227 2.07294 2.07316 1.43779 1.70670 2.04782 1.44041 1.68092 1.43821 1.72065 1.68885 1.95954 1.93726 1.99150 2.00476 1.87862 1.59616 2.00007 2.00682 1.97977 1.98396 1.88769 1.69270 1.95449 1.93430 1.99190 2.00255 1.88368 1.59216 1.99930 2.00447 1.98230 1.98625 1.88941 1.55767 1.56012 1.56198 2.08451 2.09914 2.09892 1.59087 2.00056 2.00366 1.98189 1.98722 1.88954 2.06768 2.01613 2.19845 1.91807 2.18919 2.10995 2.18552 2.01255 2.06664 1.94562 1.96649 1.87961 1.89775 1.92944 1.84232 1.85658 1.97476 1.98479 1.86783 1.92247 1.85465 2.02939 3.14449 3.16358 1.35148 -1.33746 0.00569 3.12530 -0.73819 2.85606 -2.08397 1.03563 -2.82915 0.76510 2.10825 -1.05533 -0.00657 2.02974 -2.04969 2.03880 -2.20808 -0.00432 -2.06347 -0.02716 2.17660 -1.33510 0.75124 2.85479 1.36036 -2.83649 -0.73295 0.00918 2.09552 -2.08412 -3.12383 -1.03749 1.06605 1.34417 -0.74282 -2.84731 -1.35123 2.84497 0.74048 0.00125 -2.08573 2.09296 -3.12660 1.06960 -1.03489 2.09358 -2.10485 -0.00577 -0.00926 2.07550 -2.10861 -2.08602 -0.00127 2.09781 2.35241 -0.83268 -1.83192 1.26618 0.24394 -2.94115 -0.01057 2.02599 -2.05365 -2.07204 -0.03547 2.16807 2.02997 -2.21665 -0.01311 0.00923 -1.54190 1.56216 -2.04493 2.68712 -0.49200 2.07205 0.52093 -2.65820 -0.00145 -2.03856 2.04147 2.05651 0.01940 -2.18376 -2.03996 2.20611 0.00295 0.00126 1.55096 -1.55310 2.05319 -2.68030 0.49882 -2.05747 -0.50777 2.67135 0.00572 -2.04688 2.06313 -1.54474 2.68585 0.51268 1.55901 -0.49358 -2.66676 2.80096 -0.72345 -0.29213 2.46665 -0.51883 2.83237 2.57552 -0.35647 -1.16202 2.98188 0.95731 2.34213 0.20284 -1.82172 2.43959 -1.79777 0.32047 -0.50752 1.53830 -2.62665 -1.01772 1.11167 -3.12229 0.38063 -1.70136 2.56454 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000011 0.000002 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -7.740423e-14 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 21 21 22 22 23 23 24 24 24 29 29 29 2 8 9 10 3 5 7 21 4 11 12 7 13 14 6 15 16 7 17 18 8 19 20 22 23 24 25 26 29 27 28 32 30 31 32 1.5484 1.5478 1.1003 1.1007 1.5533 1.5481 1.7664 2.0775 1.5447 1.0998 1.1007 1.5213 1.1003 1.1004 1.5456 1.1005 1.1012 1.518 1.1 1.1002 1.5173 1.1001 1.1002 1.3492 1.3441 1.5091 1.0914 1.0931 1.5185 1.1071 1.0982 1.4239 1.1098 1.1035 1.406 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 2 8 8 9 1 1 1 1 3 3 3 5 5 2 2 2 4 4 11 3 3 3 7 7 13 2 2 2 6 6 15 5 5 5 7 7 17 2 2 2 4 4 6 1 1 1 7 7 19 2 2 22 21 21 24 21 21 26 22 22 22 27 27 28 23 23 23 30 30 31 24 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 29 29 29 29 29 29 32 8 9 10 9 10 10 3 5 7 21 5 7 21 7 21 4 11 12 11 12 12 7 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 4 6 8 6 8 8 7 19 20 19 20 20 22 23 23 24 25 25 26 29 29 27 28 32 28 32 32 30 31 32 31 32 32 29 96.9734 111.2456 111.6433 114.5057 115.0267 107.2734 118.7706 118.7832 82.3793 97.7864 117.3313 82.5293 96.3098 82.4033 98.586 96.764 112.2736 110.997 114.1044 114.8643 107.6369 91.4535 114.5956 114.9822 113.4327 113.6727 108.1567 96.9843 111.9842 110.8274 114.1273 114.7376 107.9268 91.2241 114.5513 114.8474 113.5772 113.8037 108.255 89.248 89.3882 89.495 119.4338 120.2719 120.2591 91.1502 114.6239 114.801 113.554 113.8593 108.2625 118.4695 115.5156 125.9618 109.8975 125.4312 120.8913 125.2211 115.3107 118.4099 111.4759 112.6715 107.6938 108.7329 110.549 105.5573 106.3741 113.1455 113.7203 107.0187 110.1492 106.2635 116.2758 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A74 7 2 21 1 -1 180.1657 -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 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0272105991 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 0 172.1385 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3.678166 2.118364 2.985184 4.655507 2.407873 2.935196 3.847294 1.109755 0.000000 4.522987 4.781011 5.432863 6.749914 5.580120 6.874675 6.407323 6.060031 4.071347 4.180841 5.043844 5.695491 7.121050 7.625384 5.303637 5.821784 7.320700 7.723193 6.593767 6.518909 3.073418 3.519493 2.200153 3.243405 4.219970 2.828913 3.752711 3.984856 1.103464 1.779330 0.000000 5.125941 4.757213 5.263227 6.731362 5.191295 6.678544 6.521539 6.630241 4.952499 4.884186 5.092085 5.129840 7.332713 7.385138 4.973363 5.050609 7.259011 7.328722 7.212328 7.260407 2.689463 2.368775 2.449525 1.423865 3.099909 3.393659 2.087961 2.017995 1.405961 2.069590 2.015770 0.000000 C13H18O 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 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;29;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;27;28;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1152,-1.2139,-.9406;-.9344,.0165,-.0181;-1.12,-.1638,1.5135;-2.6638,-.2155,1.5049;-1.1801,1.4288,-.6024;-2.7247,1.3744,-.5824;-2.7002,-.0291,-.0044;-2.6628,-1.2346,-.9251;-.6425,-2.1088,-.5089;-.6616,-1.0497,-1.9299;-.642,-1.0815,1.8862;-.6884,.6849,2.0657;-3.0918,-1.1729,1.838;-3.159,.5939,2.0621;-.7469,1.5396,-1.6079;-.7379,2.2025,.0444;-3.197,1.4336,-1.5741;-3.205,2.1162,.073;-3.1334,-1.0555,-1.9033;-3.1079,-2.1415,-.4892;1.1427,.0477,.0057;1.7701,1.2306,-.1593;1.7369,-1.1349,.2407;3.1865,1.1367,.353;1.4822,2.0055,-.8721;1.3138,-1.9448,.8407;3.2119,.9946,1.4506;3.7884,2.0191,.0976;3.2025,-1.2137,-.1485;3.7094,-1.7867,.6554;3.372,-1.7613,-1.0914;3.8139,.0423,-.3073; 1.5750036 0.4177051 0.3927871 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= 299 299 299 299 299 MxSgAt= 32 MxSgA2= 32. 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= 299 299 299 299 299 MxSgAt= 32 MxSgA2= 32. 1 0.3678 Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111 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. 9600 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= 96 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= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 2.46D-14 1.01D-09 XBig12= 2.99D+02 1.05D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.46D-14 1.01D-09 XBig12= 4.10D+01 5.67D-01. 96 vectors produced by pass 2 Test12= 2.46D-14 1.01D-09 XBig12= 1.35D+00 1.93D-01. 96 vectors produced by pass 3 Test12= 2.46D-14 1.01D-09 XBig12= 3.09D-02 2.06D-02. 96 vectors produced by pass 4 Test12= 2.46D-14 1.01D-09 XBig12= 3.62D-04 1.73D-03. 96 vectors produced by pass 5 Test12= 2.46D-14 1.01D-09 XBig12= 4.47D-06 1.96D-04. 96 vectors produced by pass 6 Test12= 2.46D-14 1.01D-09 XBig12= 4.16D-08 1.86D-05. 53 vectors produced by pass 7 Test12= 2.46D-14 1.01D-09 XBig12= 3.28D-10 1.66D-06. 8 vectors produced by pass 8 Test12= 2.46D-14 1.01D-09 XBig12= 2.68D-12 1.35D-07. 3 vectors produced by pass 9 Test12= 2.46D-14 1.01D-09 XBig12= 1.92D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 736 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 166.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.748 0.210 138.111 2.977 -3.011 111.779 234.333 1.376 166.267 0.838 -6.144 131.628 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 C C C C C C C C H H H H H H H H H H H H C C C C H H H H C H H O 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 13 13 13 13 1 1 1 1 13 1 1 17 0.07831 -0.00215 0.07211 -0.02407 0.06987 -0.02205 0.13791 -0.02150 0.00045 0.00039 0.00032 0.00025 0.00137 0.00158 0.00047 0.00063 0.00150 0.00147 0.00153 0.00145 0.17473 -0.08211 -0.06362 0.01780 0.00689 0.00685 -0.00169 0.00008 0.02391 -0.00733 -0.00567 -0.02760 44.01806 -1.20573 40.53428 -13.52939 39.27286 -12.39467 77.51625 -12.08611 1.01315 0.87449 0.72245 0.56237 3.06500 3.54197 1.05285 1.41299 3.35038 3.27940 3.42499 3.24244 98.21443 -46.15428 -35.76074 10.00718 15.40838 15.31565 -3.77297 0.18364 13.44113 -16.37471 -12.66548 8.36603 15.70674 -0.43023 14.46364 -4.82762 14.01353 -4.42273 27.65972 -4.31262 0.36152 0.31204 0.25779 0.20067 1.09367 1.26386 0.37568 0.50419 1.19550 1.17017 1.22212 1.15698 35.04535 -16.46899 -12.76032 3.57081 5.49809 5.46501 -1.34629 0.06553 4.79613 -5.84290 -4.51936 2.98521 14.68284 -0.40219 13.52078 -4.51292 13.10002 -4.13442 25.85664 -4.03149 0.33795 0.29170 0.24098 0.18759 1.02237 1.18147 0.35119 0.47132 1.11757 1.09389 1.14245 1.08156 32.76081 -15.39541 -11.92850 3.33804 5.13968 5.10875 -1.25853 0.06126 4.48348 -5.46201 -4.22475 2.79061 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 0.007303 -0.134325 0.007325 -0.001758 0.006738 0.000235 0.495818 0.000237 -0.003936 -0.000667 -0.001461 -0.000870 -0.002971 -0.002896 -0.001799 -0.004986 -0.002848 -0.002944 -0.002868 -0.003036 0.135877 0.028706 0.056598 0.008431 0.014104 0.010375 0.000186 -0.003452 0.008862 -0.002014 -0.000636 -0.140572 0.000831 0.065654 -0.021735 -0.000995 0.006951 0.000899 -0.247969 0.000406 0.003636 -0.001584 0.001774 0.000090 -0.001575 -0.002950 -0.000150 0.003773 0.001748 0.006250 -0.000549 0.005610 -0.169201 0.117512 0.134086 -0.003354 -0.000464 -0.002260 -0.000556 0.001374 -0.004674 0.000390 -0.000429 0.050736 -0.008134 0.068671 0.014410 0.002752 -0.013689 -0.001134 -0.247849 -0.000643 0.000300 0.002251 -0.000314 0.000780 0.004546 0.005846 0.001949 0.001212 0.001100 -0.003306 0.003417 -0.002575 0.033325 -0.146218 -0.190684 -0.005078 -0.013639 -0.008115 0.000371 0.002077 -0.004187 0.001624 0.001065 0.089836 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 -0.018430 -0.005471 -0.002073 0.000704 0.022120 -0.004898 0.019850 0.004596 -0.005143 -0.001194 -0.002056 0.001274 0.000200 0.000001 0.002001 0.005166 -0.001518 -0.001749 0.001071 0.001142 0.003111 0.114869 -0.070953 -0.007126 0.015027 -0.016693 0.000970 -0.001734 0.000652 0.001479 0.000680 0.064965 -0.015203 0.004509 0.025378 -0.005069 -0.011884 0.002030 -0.007422 0.002986 -0.001692 -0.004873 0.004057 0.004700 -0.001146 -0.001438 -0.004428 -0.000403 0.000775 0.000429 0.000889 0.000628 -0.001230 0.223535 -0.191105 -0.001312 -0.001105 0.003568 -0.003533 -0.000729 -0.007888 -0.000751 0.002688 -0.019687 0.017535 0.000857 -0.006601 -0.000537 -0.017555 -0.001209 -0.000451 0.001707 -0.000995 0.000804 -0.001984 0.002858 -0.003951 0.002081 -0.001201 0.001216 -0.004849 -0.000473 0.004487 0.002676 0.048574 -0.150590 -0.113406 -0.000695 0.013448 0.010360 -0.000978 -0.001551 0.002046 0.000682 -0.001366 0.005771 0.0526 -0.5847 0.8095 0.7557 0.5532 0.3505 0.6528 -0.5934 -0.471 -0.0218 -0.0132 0.035 -2.924 -1.776 4.7 -1.043 -0.634 1.677 -0.975 -0.593 1.568 1 C 13 0.9994 0.0274 -0.0223 -0.0318 0.9733 -0.2274 0.0155 0.228 0.9735 -0.1346 0.0656 0.0689 -18.059 8.807 9.251 -6.444 3.143 3.301 -6.024 2.938 3.086 2 C 13 -0.1654 0.9465 0.277 0.7432 0.3042 -0.5959 0.6483 -0.1073 0.7538 -0.0233 -0.0139 0.0372 -3.127 -1.861 4.989 -1.116 -0.664 1.78 -1.043 -0.621 1.664 3 C 13 0.8393 -0.074 0.5386 -0.0011 0.9905 0.1378 -0.5437 -0.1162 0.8312 -0.0051 -0.0011 0.0061 -0.681 -0.144 0.824 -0.243 -0.051 0.294 -0.227 -0.048 0.275 4 C 13 -0.0445 0.5197 0.8532 0.7733 -0.5227 0.3587 0.6324 0.6758 -0.3786 -0.0238 -0.0137 0.0375 -3.189 -1.842 5.031 -1.138 -0.657 1.795 -1.064 -0.614 1.678 5 C 13 0.7459 0.6269 -0.225 -0.0326 0.3717 0.9278 -0.6653 0.6847 -0.2977 -0.0045 -0.0017 0.0062 -0.603 -0.227 0.83 -0.215 -0.081 0.296 -0.201 -0.076 0.277 6 C 13 -0.0214 0.9355 0.3526 0.0187 -0.3523 0.9357 0.9996 0.0267 -0.01 -0.2486 -0.2478 0.4964 -33.359 -33.256 66.615 -11.903 -11.867 23.77 -11.127 -11.093 22.22 7 C 13 0.7495 -0.582 -0.3155 -0.0522 -0.527 0.8483 0.6599 0.6194 0.4253 -0.0046 -0.0019 0.0065 -0.616 -0.253 0.869 -0.22 -0.09 0.31 -0.205 -0.084 0.29 8 C 13 0.8613 0.4382 0.2574 -0.2397 -0.0963 0.9661 -0.4481 0.8937 -0.0221 -0.0071 8.0E-4 0.0062 -3.766 0.437 3.329 -1.344 0.156 1.188 -1.256 0.146 1.11 9 H 1 0.8031 0.1793 0.5683 -0.0419 0.9683 -0.2464 -0.5944 0.1741 0.7851 -0.0044 -0.0017 0.0061 -2.338 -0.927 3.265 -0.834 -0.331 1.165 -0.78 -0.309 1.089 10 H 1 0.7641 0.0434 -0.6437 0.3704 0.7874 0.4928 -0.5282 0.6149 -0.5855 -0.005 -4.0E-4 0.0054 -2.665 -0.232 2.897 -0.951 -0.083 1.034 -0.889 -0.077 0.966 11 H 1 0.708 0.2028 -0.6765 -0.4441 0.8726 -0.2032 0.5491 0.4443 0.7079 -0.005 -0.0012 0.0062 -2.665 -0.653 3.318 -0.951 -0.233 1.184 -0.889 -0.218 1.107 12 H 1 0.4785 0.7639 0.4331 0.8704 -0.4777 -0.1191 -0.1159 -0.434 0.8934 -0.0037 -0.0029 0.0066 -1.969 -1.56 3.529 -0.702 -0.557 1.259 -0.657 -0.52 1.177 13 H 1 -0.5209 0.8136 -0.2583 0.8408 0.5413 0.0095 -0.1475 0.2122 0.966 -0.0036 -0.0029 0.0065 -1.927 -1.554 3.48 -0.687 -0.554 1.242 -0.643 -0.518 1.161 14 H 1 0.8379 -0.2241 0.4977 -0.001 0.9112 0.412 -0.5459 -0.3457 0.7632 -0.005 -7.0E-4 0.0057 -2.649 -0.371 3.02 -0.945 -0.132 1.078 -0.884 -0.124 1.007 15 H 1 0.8998 -0.4244 0.1012 -0.1677 -0.1223 0.9782 0.4028 0.8972 0.1812 -0.0075 0.0011 0.0063 -3.985 0.603 3.382 -1.422 0.215 1.207 -1.329 0.201 1.128 16 H 1 0.5791 0.622 0.527 0.797 -0.2958 -0.5266 -0.1717 0.725 -0.667 -0.0038 -0.0028 0.0066 -2.013 -1.492 3.505 -0.718 -0.532 1.251 -0.672 -0.498 1.169 17 H 1 -0.6655 -0.0822 0.7419 0.7238 0.1717 0.6683 -0.1823 0.9817 -0.0548 -0.0036 -0.003 0.0066 -1.941 -1.581 3.522 -0.693 -0.564 1.257 -0.648 -0.527 1.175 18 H 1 -0.5179 0.7518 -0.4081 0.8438 0.3708 -0.3879 0.1403 0.5452 0.8265 -0.0037 -0.0028 0.0065 -1.986 -1.497 3.483 -0.709 -0.534 1.243 -0.662 -0.499 1.162 19 H 1 -0.59 -0.1574 0.7919 0.7966 -0.2731 0.5393 0.1314 0.949 0.2865 -0.0036 -0.003 0.0066 -1.907 -1.602 3.509 -0.68 -0.572 1.252 -0.636 -0.534 1.17 20 H 1 -0.0105 0.975 -0.2218 0.0056 0.2218 0.9751 0.9999 0.009 -0.0077 -0.1803 0.0444 0.1359 -24.192 5.954 18.238 -8.632 2.125 6.508 -8.07 1.986 6.084 21 C 13 -0.5312 0.3606 0.7667 0.5927 -0.4885 0.6404 0.6054 0.7946 0.0457 -0.3719 0.1755 0.1964 -49.907 23.557 26.35 -17.808 8.406 9.402 -16.647 7.858 8.789 22 C 13 0.4635 0.275 0.8424 0.7247 0.4294 -0.5389 -0.5099 0.8602 -3.0E-4 -0.3329 0.1567 0.1762 -44.665 21.023 23.642 -15.938 7.502 8.436 -14.899 7.013 7.886 23 C 13 0.3954 0.7885 0.4712 -0.1572 -0.4473 0.8805 0.905 -0.4222 -0.0529 -0.0073 -0.0045 0.0118 -0.985 -0.603 1.588 -0.352 -0.215 0.567 -0.329 -0.201 0.53 24 C 13 0.2527 -0.5903 0.7666 -0.5453 0.5676 0.6168 0.7992 0.5739 0.1785 -0.0244 -3.0E-4 0.0246 -12.997 -0.153 13.15 -4.638 -0.055 4.692 -4.335 -0.051 4.387 25 H 1 0.4153 0.6736 -0.6114 0.4337 0.4442 0.784 0.7997 -0.5907 -0.1077 -0.022 -3.0E-4 0.0222 -11.714 -0.145 11.859 -4.18 -0.052 4.231 -3.907 -0.048 3.956 26 H 1 0.717 -0.005 0.6971 -0.1901 0.9607 0.2025 -0.6707 -0.2777 0.6878 -0.0033 -0.001 0.0042 -1.737 -0.509 2.246 -0.62 -0.182 0.802 -0.579 -0.17 0.749 27 H 1 0.9221 0.3374 0.1894 -0.3768 0.6717 0.6378 0.088 -0.6595 0.7466 -0.0042 9.0E-4 0.0034 -2.26 0.466 1.794 -0.806 0.166 0.64 -0.754 0.156 0.598 28 H 1 0.376 -0.4453 0.8126 0.2037 0.8952 0.3964 0.904 -0.0165 -0.4273 -0.009 -0.0036 0.0126 -1.202 -0.486 1.688 -0.429 -0.173 0.602 -0.401 -0.162 0.563 29 C 13 0.8762 -0.4339 0.2097 0.4806 0.8185 -0.3148 -0.035 0.3766 0.9257 -0.0029 0.001 0.0019 -1.562 0.532 1.03 -0.557 0.19 0.367 -0.521 0.177 0.343 30 H 1 0.6945 -0.44 -0.5693 0.4777 0.8736 -0.0924 0.538 -0.2078 0.8169 -0.0033 1.0E-4 0.0032 -1.745 0.046 1.698 -0.623 0.017 0.606 -0.582 0.015 0.566 31 H 1 -1.39340788e+00 -1.27028464e-01 1.92339683e-01 2.48748302e+02 2.09785988e-01 1.38110618e+02 2.97676541e+00 -3.01124028e+00 1.11779223e+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 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 1 1 1 1 6 1 1 8 0.000461327 0.000268948 0.000263629 0.024754023 0.000773170 0.000488913 0.000872490 0.000271584 -0.001048935 -0.000142424 0.000094098 -0.002453519 0.000803448 -0.000415985 0.000382136 0.000534181 -0.002081316 0.000617781 -0.022538929 -0.000555004 0.001083006 0.000610715 0.001734748 0.001117234 -0.000424929 0.000021648 -0.000207193 -0.000086075 0.000055646 0.000065800 0.000124337 -0.000041137 -0.000067550 -0.000127494 -0.000119039 0.000022961 0.000182959 0.000001934 0.000015026 0.000242165 0.000017158 -0.000020380 0.000103106 -0.000062479 0.000019584 -0.000502324 0.000015419 -0.000326651 0.000156482 0.000022786 -0.000026281 0.000219015 -0.000039978 0.000023696 0.000150243 0.000007304 -0.000019894 0.000172990 0.000034794 0.000047147 -0.021452282 -0.001483863 -0.000679865 0.008701231 0.002633926 -0.001172840 0.008245195 -0.001802201 0.001068863 0.001483271 0.000846854 -0.002298362 -0.001234547 0.001100169 0.001473785 -0.001123042 -0.000957209 -0.001804963 -0.000179325 0.000204864 -0.000021779 0.000306684 -0.000053018 0.000274097 -0.000119173 -0.000603103 0.003211413 0.000895654 -0.000113175 -0.000210164 -0.000698071 -0.000245146 0.000157819 -0.000390901 0.000467604 0.000025486 0.024754023 0.004322244 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.2150 Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111 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. 9607 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= 96 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= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 2.46D-14 1.01D-09 XBig12= 3.06D+02 9.95D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.46D-14 1.01D-09 XBig12= 4.25D+01 5.32D-01. 96 vectors produced by pass 2 Test12= 2.46D-14 1.01D-09 XBig12= 1.23D+00 2.00D-01. 96 vectors produced by pass 3 Test12= 2.46D-14 1.01D-09 XBig12= 2.76D-02 2.20D-02. 96 vectors produced by pass 4 Test12= 2.46D-14 1.01D-09 XBig12= 3.16D-04 1.37D-03. 96 vectors produced by pass 5 Test12= 2.46D-14 1.01D-09 XBig12= 3.83D-06 1.72D-04. 96 vectors produced by pass 6 Test12= 2.46D-14 1.01D-09 XBig12= 3.51D-08 1.99D-05. 52 vectors produced by pass 7 Test12= 2.46D-14 1.01D-09 XBig12= 2.77D-10 1.83D-06. 9 vectors produced by pass 8 Test12= 2.46D-14 1.01D-09 XBig12= 2.37D-12 1.48D-07. 3 vectors produced by pass 9 Test12= 2.46D-14 1.01D-09 XBig12= 1.69D-14 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 736 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.2201 Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111 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. 9607 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= 96 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= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 2.46D-14 1.01D-09 XBig12= 3.05D+02 9.86D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.46D-14 1.01D-09 XBig12= 4.23D+01 5.37D-01. 96 vectors produced by pass 2 Test12= 2.46D-14 1.01D-09 XBig12= 1.23D+00 1.98D-01. 96 vectors produced by pass 3 Test12= 2.46D-14 1.01D-09 XBig12= 2.75D-02 2.28D-02. 96 vectors produced by pass 4 Test12= 2.46D-14 1.01D-09 XBig12= 3.17D-04 1.37D-03. 96 vectors produced by pass 5 Test12= 2.46D-14 1.01D-09 XBig12= 3.82D-06 1.71D-04. 96 vectors produced by pass 6 Test12= 2.46D-14 1.01D-09 XBig12= 3.45D-08 1.97D-05. 52 vectors produced by pass 7 Test12= 2.46D-14 1.01D-09 XBig12= 2.73D-10 1.81D-06. 9 vectors produced by pass 8 Test12= 2.46D-14 1.01D-09 XBig12= 2.33D-12 1.48D-07. 3 vectors produced by pass 9 Test12= 2.46D-14 1.01D-09 XBig12= 1.67D-14 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 8.43D-15 Solved reduced A of dimension 736 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.2204 Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111 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. 9607 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= 96 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= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 2.46D-14 1.01D-09 XBig12= 3.05D+02 9.86D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.46D-14 1.01D-09 XBig12= 4.22D+01 5.38D-01. 96 vectors produced by pass 2 Test12= 2.46D-14 1.01D-09 XBig12= 1.23D+00 1.98D-01. 96 vectors produced by pass 3 Test12= 2.46D-14 1.01D-09 XBig12= 2.75D-02 2.29D-02. 96 vectors produced by pass 4 Test12= 2.46D-14 1.01D-09 XBig12= 3.17D-04 1.37D-03. 96 vectors produced by pass 5 Test12= 2.46D-14 1.01D-09 XBig12= 3.82D-06 1.71D-04. 96 vectors produced by pass 6 Test12= 2.46D-14 1.01D-09 XBig12= 3.45D-08 1.97D-05. 52 vectors produced by pass 7 Test12= 2.46D-14 1.01D-09 XBig12= 2.73D-10 1.81D-06. 9 vectors produced by pass 8 Test12= 2.46D-14 1.01D-09 XBig12= 2.33D-12 1.48D-07. 3 vectors produced by pass 9 Test12= 2.46D-14 1.01D-09 XBig12= 1.66D-14 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 4.09D-15 Solved reduced A of dimension 736 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -580.412890806287 -580.486253785949 -0.073362979661 -580.566777715338 -0.080523929390 -580.586355222088 -0.019577506750 -580.589271372252 -0.002916150164 -580.591542640747 -0.002271268495 -580.592271167114 -0.000728526368 -580.592718439911 -0.000447272797 -580.592966907997 -0.000248468086 -580.593114323327 -0.000147415330 -580.593229428099 -0.000115104772 -580.593293458216 -0.000064030117 -580.593328167012 -0.000034708796 -580.593342680533 -0.000014513521 -580.593344500381 -0.000001819848 -580.593344919826 -0.000000419444 -580.593344971885 -0.000000052060 -580.593344980081 -0.000000008196 -580.593344982065 -0.000000001984 -580.593344982407 -0.000000000342 -580.593344982497 -0.000000000090 -580.593344982532 -0.000000000036 -580.593344982537 -0.000000000004 -580.593344982535 0.000000000002 -580.593344983 24 0.2204 5.740235948431e+02 -3.192318361310e+03 1.114194743660e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221037690 LenY= 3220947249 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. 0.2204 Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111 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. 9607 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= 96 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= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 2.46D-14 1.01D-09 XBig12= 3.05D+02 9.86D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.46D-14 1.01D-09 XBig12= 4.22D+01 5.38D-01. 96 vectors produced by pass 2 Test12= 2.46D-14 1.01D-09 XBig12= 1.23D+00 1.98D-01. 96 vectors produced by pass 3 Test12= 2.46D-14 1.01D-09 XBig12= 2.75D-02 2.29D-02. 96 vectors produced by pass 4 Test12= 2.46D-14 1.01D-09 XBig12= 3.17D-04 1.37D-03. 96 vectors produced by pass 5 Test12= 2.46D-14 1.01D-09 XBig12= 3.82D-06 1.71D-04. 96 vectors produced by pass 6 Test12= 2.46D-14 1.01D-09 XBig12= 3.45D-08 1.97D-05. 52 vectors produced by pass 7 Test12= 2.46D-14 1.01D-09 XBig12= 2.73D-10 1.81D-06. 9 vectors produced by pass 8 Test12= 2.46D-14 1.01D-09 XBig12= 2.33D-12 1.48D-07. 3 vectors produced by pass 9 Test12= 2.46D-14 1.01D-09 XBig12= 1.66D-14 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 4.12D-15 Solved reduced A of dimension 736 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.209 -0.106 138.506 3.015 -3.133 111.796 236.811 1.381 166.692 0.902 -6.572 131.215 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 C C C C C C C C H H H H H H H H H H H H C C C C H H H H C H H O 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 13 13 13 13 1 1 1 1 13 1 1 17 0.05582 -0.00306 0.05361 -0.01924 0.05048 -0.01781 0.09568 -0.01737 0.00024 0.00014 0.00008 0.00007 0.00092 0.00103 0.00021 0.00034 0.00101 0.00095 0.00105 0.00092 0.16479 -0.05998 -0.04775 0.01678 0.00573 0.00576 -0.00149 0.00012 0.02125 -0.00586 -0.00455 -0.02156 31.37623 -1.71751 30.13285 -10.81701 28.37701 -10.00904 53.77855 -9.76119 0.54556 0.31720 0.18721 0.14594 2.05804 2.30484 0.46595 0.74874 2.25859 2.11756 2.33562 2.06720 92.62831 -33.71597 -26.83949 9.42965 12.80391 12.87055 -3.32903 0.26676 11.94696 -13.08940 -10.16026 6.53624 11.19582 -0.61285 10.75215 -3.85978 10.12562 -3.57147 19.18953 -3.48303 0.19467 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0.002861 0.001332 0.004332 -0.000409 0.003789 -0.159977 0.098938 0.110285 -0.004913 -0.000553 -0.001508 -0.000667 0.001276 -0.005408 0.000303 -0.000416 0.036757 -0.005788 0.053870 0.012072 0.002269 -0.010993 -0.000062 -0.173512 0.000143 0.000075 0.001818 -0.000170 0.000811 0.003137 0.004117 0.001453 0.000756 0.000594 -0.002326 0.002338 -0.001734 0.006408 -0.130129 -0.161914 -0.005707 -0.009992 -0.006012 0.000544 0.001350 -0.005462 0.001223 0.000950 0.068674 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 -0.012724 -0.004014 -0.001656 0.000424 0.015479 -0.003011 0.013283 0.002734 -0.003106 -0.000485 -0.001268 0.000739 0.000106 0.000050 0.001079 0.003091 -0.001017 -0.001125 0.000725 0.000715 0.001253 0.089086 -0.056245 -0.005956 0.012755 -0.013797 0.000880 -0.001077 -0.000196 0.000944 0.000353 0.051483 -0.010531 0.003387 0.017183 -0.002978 -0.007546 0.001151 -0.005527 0.001768 -0.001063 -0.003085 0.002451 0.002841 -0.000734 -0.000904 -0.002855 -0.000155 0.000453 0.000304 0.000562 0.000436 0.001691 0.176012 -0.147875 0.000882 -0.001197 0.002880 -0.002445 -0.000560 -0.007288 -0.000506 0.001896 -0.013738 0.013785 0.000581 -0.005452 -0.000326 -0.012699 -0.000636 -0.000283 0.000919 -0.000682 0.000719 -0.001656 0.002201 -0.002741 0.001314 -0.001087 0.000986 -0.003362 -0.000359 0.003113 0.001994 0.037739 -0.119326 -0.090813 -0.000682 0.010078 0.007447 -0.000745 -0.001329 0.001838 0.000379 -0.000819 0.004411 0.0616 -0.5762 0.815 0.7864 0.5309 0.3158 -0.6146 0.6215 0.4858 -0.0163 -0.0088 0.0252 -2.191 -1.186 3.377 -0.782 -0.423 1.205 -0.731 -0.396 1.127 1 C 13 0.9994 0.0256 -0.0213 -0.0294 0.9782 -0.2056 0.0156 0.2061 0.9784 -0.1056 0.0516 0.054 -14.176 6.923 7.253 -5.058 2.47 2.588 -4.729 2.309 2.419 2 C 13 -0.1324 0.9577 0.2556 0.7813 0.2595 -0.5677 0.61 -0.1246 0.7825 -0.0173 -0.0091 0.0263 -2.315 -1.219 3.534 -0.826 -0.435 1.261 -0.772 -0.407 1.179 3 C 13 0.8979 -0.0611 0.4358 -0.0016 0.9898 0.1421 -0.4401 -0.1284 0.8887 -0.0038 0.0 0.0038 -0.513 0.004 0.509 -0.183 0.001 0.181 -0.171 0.001 0.17 4 C 13 -0.0264 0.4668 0.884 0.8022 -0.5177 0.2974 0.5964 0.717 -0.3608 -0.0175 -0.0092 0.0267 -2.345 -1.24 3.585 -0.837 -0.443 1.279 -0.782 -0.414 1.196 5 C 13 0.8149 0.5492 -0.1851 -0.0327 0.3625 0.9314 -0.5786 0.753 -0.3133 -0.0032 -3.0E-4 0.0036 -0.435 -0.047 0.482 -0.155 -0.017 0.172 -0.145 -0.016 0.161 6 C 13 -0.0196 0.9265 0.3758 0.0194 -0.3755 0.9266 0.9996 0.0255 -0.0106 -0.1739 -0.1735 0.3474 -23.338 -23.284 46.622 -8.328 -8.308 16.636 -7.785 -7.767 15.552 7 C 13 0.809 -0.5106 -0.2913 -0.0427 -0.5453 0.8372 0.5863 0.6648 0.463 -0.0032 -5.0E-4 0.0037 -0.424 -0.073 0.497 -0.151 -0.026 0.177 -0.141 -0.024 0.166 8 C 13 0.885 0.3887 0.2562 -0.2555 -0.0543 0.9653 -0.3892 0.9197 -0.0512 -0.0046 4.0E-4 0.0042 -2.472 0.21 2.262 -0.882 0.075 0.807 -0.825 0.07 0.754 9 H 1 0.8233 -0.0062 0.5676 0.0957 0.9871 -0.128 -0.5595 0.1597 0.8133 -0.0027 -0.0014 0.0041 -1.422 -0.756 2.178 -0.507 -0.27 0.777 -0.474 -0.252 0.726 10 H 1 0.7669 -0.0201 -0.6415 0.4351 0.751 0.4967 -0.4718 0.66 -0.5847 -0.0032 -5.0E-4 0.0037 -1.682 -0.28 1.962 -0.6 -0.1 0.7 -0.561 -0.094 0.654 11 H 1 -0.6629 -0.3363 0.6689 -0.5516 0.8235 -0.1327 0.5062 0.4569 0.7314 -0.0031 -0.001 0.0042 -1.66 -0.555 2.215 -0.592 -0.198 0.79 -0.554 -0.185 0.739 12 H 1 0.4176 0.7971 0.4362 0.9023 -0.4203 -0.0958 -0.107 -0.4336 0.8947 -0.0026 -0.002 0.0046 -1.373 -1.056 2.43 -0.49 -0.377 0.867 -0.458 -0.352 0.81 13 H 1 -0.4394 0.868 -0.2313 0.8881 0.4584 0.0329 -0.1346 0.191 0.9723 -0.0025 -0.002 0.0045 -1.352 -1.049 2.401 -0.482 -0.374 0.857 -0.451 -0.35 0.801 14 H 1 0.8565 -0.125 0.5008 -0.0806 0.9259 0.369 -0.5099 -0.3564 0.7829 -0.0032 -7.0E-4 0.0038 -1.684 -0.347 2.031 -0.601 -0.124 0.725 -0.562 -0.116 0.678 15 H 1 0.9212 -0.3783 0.0912 -0.1722 -0.1859 0.9674 0.349 0.9068 0.2364 -0.0049 6.0E-4 0.0043 -2.616 0.317 2.298 -0.933 0.113 0.82 -0.872 0.106 0.767 16 H 1 0.5285 0.6238 0.5758 0.8332 -0.2512 -0.4926 -0.1627 0.7401 -0.6526 -0.0026 -0.0019 0.0045 -1.405 -1.006 2.411 -0.501 -0.359 0.86 -0.469 -0.336 0.804 17 H 1 -0.5906 -0.0548 0.8051 0.7885 0.173 0.5902 -0.1716 0.9834 -0.0589 -0.0025 -0.002 0.0045 -1.347 -1.08 2.428 -0.481 -0.385 0.866 -0.449 -0.36 0.81 18 H 1 -0.4705 0.7696 -0.4317 0.8721 0.3312 -0.3601 0.1342 0.546 0.827 -0.0026 -0.0019 0.0045 -1.387 -1.006 2.392 -0.495 -0.359 0.854 -0.462 -0.336 0.798 19 H 1 -0.4969 -0.2107 0.8418 0.8591 -0.2567 0.4429 0.1227 0.9432 0.3086 -0.0025 -0.002 0.0045 -1.329 -1.09 2.419 -0.474 -0.389 0.863 -0.443 -0.364 0.807 20 H 1 -0.0027 0.9774 -0.2113 -0.0138 0.2112 0.9773 0.9999 0.0055 0.0129 -0.1681 0.0145 0.1536 -22.563 1.951 20.611 -8.051 0.696 7.355 -7.526 0.651 6.875 21 C 13 -0.5129 0.3502 0.7838 0.6177 -0.4834 0.6202 0.5961 0.8023 0.0316 -0.2986 0.1382 0.1604 -40.072 18.544 21.528 -14.299 6.617 7.682 -13.366 6.186 7.181 22 C 13 0.4436 0.2713 0.8542 0.7427 0.4222 -0.5198 -0.5017 0.8649 -0.0142 -0.2675 0.1231 0.1444 -35.903 16.525 19.378 -12.811 5.897 6.914 -11.976 5.512 6.464 23 C 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -580.593345 0.220416 0. 0.016013 7.128E-9 5.245E-7 0.2784286 0.2913943 -580.3019506 -580.3010065 -580.3547726 C01 [X(C13H18O1)] -1.1960488 -0.1213225 0.2098351 0.4096211 -0.0372486 -0.0170037 -0.1564289 0.0433236 0.0832168 -0.1304725 0.0679132 0.0659097 -2.1659769 0.0631131 -0.0812014 -0.0596756 -0.1164932 -0.0026561 0.0824394 0.0434626 -0.1472047 0.4349742 0.0385781 0.021912 0.0038188 0.0089413 -0.0209487 0.1384455 -0.0460203 0.159749 0.1818036 -0.006378 -0.0777088 0.0270175 0.0692939 -0.006036 -0.3094059 -0.0299545 0.0712463 0.3731816 0.0349888 -0.0035075 0.1909559 0.1150506 -0.0565883 -0.0721916 -0.0669206 0.0331121 0.2341119 -0.0804563 0.0380021 -0.2582552 0.0716557 -0.0018176 0.0804853 0.0070899 0.0571993 -0.5796746 -0.079827 0.0112662 -0.0373545 0.1421186 -0.0066164 0.0582182 -0.0029955 0.1533466 0.1892472 0.0793161 0.0452637 0.2306619 0.0786265 0.0121734 0.1454808 -0.0037469 0.0652819 0.0322715 0.0695697 -0.0025715 -0.0120727 -0.0550096 0.0180466 -0.0825858 0.0496445 0.0276222 0.0590659 0.0003839 0.0650543 -0.0690063 0.0409088 0.0175296 0.0082225 -0.0231649 -0.0911451 0.0596091 0.05741 -0.0380445 0.0509169 -0.0525793 0.0865154 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244.2086403|-0.0313241|138.4427067|3.0368379|-3.3891277|111.8598489 -0.000000182 -0.000000290 0.000000487 0.000000013 0.000000108 -0.000000056 -0.000000088 0.000000814 0.000000030 -0.000000082 0.000001054 -0.000000018 0.000000262 -0.000000125 -0.000000671 0.000000250 0.000000141 -0.000000713 0.000000019 0.000000415 -0.000000076 -0.000000171 -0.000000012 0.000000456 -0.000000319 -0.000000154 0.000000911 -0.000000100 -0.000000783 0.000000449 -0.000000249 0.000000897 0.000000448 0.000000040 0.000000975 -0.000000333 -0.000000259 0.000001280 0.000000391 0.000000023 0.000001384 -0.000000390 0.000000319 -0.000000637 -0.000000701 0.000000372 0.000000083 -0.000000998 0.000000299 -0.000000219 -0.000000748 0.000000352 0.000000505 -0.000001057 -0.000000099 -0.000000366 0.000000358 -0.000000335 0.000000261 0.000000827 0.000000009 -0.000000235 0.000000024 0.000000214 -0.000000410 -0.000000474 -0.000000203 -0.000000230 0.000000563 0.000000193 -0.000000431 -0.000000383 0.000000366 -0.000000687 -0.000000822 -0.000000353 0.000000116 0.000000910 0.000000114 0.000000058 -0.000000318 0.000000334 -0.000000638 -0.000000742 -0.000000189 -0.000000635 0.000000660 -0.000000317 -0.000000363 0.000000932 -0.000000246 -0.000001079 0.000000915 0.000000014 -0.000000798 0.000000140 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;29;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;27;28;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1131,-1.2238,-.9298;-.933,.0155,-.0192;-1.1187,-.15,1.5141;-2.6625,-.2024,1.5057;-1.1792,1.422,-.6172;-2.7237,1.3672,-.5969;-2.6988,-.0307,-.0054;-2.6607,-1.245,-.9144;-.64,-2.1143,-.4894;-.6594,-1.0689,-1.9206;-.6404,-1.0638,1.8956;-.6876,.7042,2.0581;-3.0902,-1.1567,1.848;-3.1581,.6122,2.055;-.7459,1.5234,-1.6237;-.7374,2.2022,.0222;-3.1959,1.4167,-1.5892;-3.2044,2.1151,.0512;-3.1313,-1.0756,-1.8943;-3.1055,-2.1478,-.4698;1.1441,.0479,.0046;1.771,1.2295,-.1718;1.7388,-1.1321,.2511;3.1874,1.1411,.3416;1.4829,1.9972,-.892;1.316,-1.9364,.8588;3.2127,1.0096,1.4406;3.789,2.0212,.0778;3.2045,-1.2141,-.1372;3.7115,-1.779,.6724;3.3743,-1.7707,-1.0747;3.8154,.0406,-.308; Gaussian 16 GINC-N7011 ZW519 L-TS-cyclohexadiene-O-2-fo_tight_redo ES64L-G16RevC.02 90 C1[X(C13H18O)] 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 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;29;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;27;28;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1131,-1.2238,-.9298;-.933,.0155,-.0192;-1.1187,-.15,1.5141;-2.6625,-.2024,1.5057;-1.1792,1.422,-.6172;-2.7237,1.3672,-.5969;-2.6988,-.0307,-.0054;-2.6607,-1.245,-.9144;-.64,-2.1143,-.4894;-.6594,-1.0689,-1.9206;-.6404,-1.0638,1.8956;-.6876,.7042,2.0581;-3.0902,-1.1567,1.848;-3.1581,.6122,2.055;-.7459,1.5234,-1.6237;-.7374,2.2022,.0222;-3.1959,1.4167,-1.5892;-3.2044,2.1151,.0512;-3.1313,-1.0756,-1.8943;-3.1055,-2.1478,-.4698;1.1441,.0479,.0046;1.771,1.2295,-.1718;1.7388,-1.1321,.2511;3.1874,1.1411,.3416;1.4829,1.9972,-.892;1.316,-1.9364,.8588;3.2127,1.0096,1.4406;3.789,2.0212,.0778;3.2045,-1.2141,-.1372;3.7115,-1.779,.6724;3.3743,-1.7707,-1.0747;3.8154,.0406,-.308; L-TS-cyclohexadiene-O-2-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 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12 12 12 12 1 1 1 1 12 1 1 16 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 1 1 1 0 1 1 0 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 5.6000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Structure from the checkpoint file: "/work/9715669.1.houk_pod_xgold.q/Gau-17115.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 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 21 21 22 22 23 23 24 24 24 29 29 29 2 8 9 10 3 5 7 21 4 11 12 7 13 14 6 15 16 7 17 18 8 19 20 22 23 24 25 26 29 27 28 32 30 31 32 1.5484 1.5478 1.1003 1.1007 1.5533 1.5481 1.7664 2.0775 1.5447 1.0998 1.1007 1.5213 1.1003 1.1004 1.5456 1.1005 1.1012 1.518 1.1 1.1002 1.5173 1.1001 1.1002 1.3492 1.3441 1.5091 1.0914 1.0931 1.5185 1.1071 1.0982 1.4239 1.1098 1.1035 1.406 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 2 8 8 9 1 1 1 1 3 3 3 5 5 2 2 2 4 4 11 3 3 3 7 7 13 2 2 2 6 6 15 5 5 5 7 7 17 2 2 2 4 4 6 1 1 1 7 7 19 2 2 22 21 21 24 21 21 26 22 22 22 27 27 28 23 23 23 30 30 31 24 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 29 29 29 29 29 29 32 8 9 10 9 10 10 3 5 7 21 5 7 21 7 21 4 11 12 11 12 12 7 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 4 6 8 6 8 8 7 19 20 19 20 20 22 23 23 24 25 25 26 29 29 27 28 32 28 32 32 30 31 32 31 32 32 29 96.9734 111.2456 111.6433 114.5057 115.0267 107.2734 118.7706 118.7832 82.3793 97.7864 117.3313 82.5293 96.3098 82.4033 98.586 96.764 112.2736 110.997 114.1044 114.8643 107.6369 91.4535 114.5956 114.9822 113.4327 113.6727 108.1567 96.9843 111.9842 110.8274 114.1273 114.7376 107.9268 91.2241 114.5513 114.8474 113.5772 113.8037 108.255 89.248 89.3882 89.495 119.4338 120.2719 120.2591 91.1502 114.6239 114.801 113.554 113.8593 108.2625 118.4695 115.5156 125.9618 109.8975 125.4312 120.8913 125.2211 115.3107 118.4099 111.4759 112.6715 107.6938 108.7329 110.549 105.5573 106.3741 113.1455 113.7203 107.0187 110.1492 106.2635 116.2758 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A74 A75 7 7 2 2 21 21 1 1 -1 -2 180.1657 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.2598 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 8 8 8 8 9 9 9 9 10 10 10 10 2 2 2 9 9 9 10 10 10 1 1 1 5 5 5 7 7 7 21 21 21 1 1 1 3 3 3 7 7 7 21 21 21 1 1 1 3 3 3 5 5 5 1 1 3 3 5 5 2 2 2 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 2 2 2 4 4 4 6 6 6 2 2 23 23 2 2 22 22 21 21 21 25 25 25 21 21 21 26 26 26 22 27 28 23 30 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 29 29 29 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 21 21 21 21 21 21 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 22 22 22 22 23 23 23 23 24 24 24 24 24 24 29 29 29 29 29 29 32 32 32 32 32 32 3 5 7 21 3 5 7 21 3 5 7 21 7 19 20 7 19 20 7 19 20 4 11 12 4 11 12 4 11 12 4 11 12 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126.4007 0.1692 0.0722 88.8634 -88.9862 117.6389 -153.5698 28.5805 -117.8844 -29.0931 153.0572 0.3277 -117.2773 118.2088 -88.5068 153.8882 29.3743 89.3247 -28.2803 -152.7942 160.4831 -41.4503 -16.7381 141.3286 -29.7268 162.2827 147.5664 -20.4241 -66.5788 170.849 54.8499 134.1943 11.622 -104.3771 139.7784 -103.0046 18.3614 -29.0787 88.1383 -150.4957 -58.3109 63.6939 -178.8942 21.8083 -97.4809 146.9371 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.10525 0.00032 0.00190 0.00254 0.00395 0.00453 0.00515 0.00805 0.01171 0.01639 0.01675 0.01721 0.01791 0.01833 0.02057 0.02484 0.02524 0.02865 0.03374 0.03518 0.03547 0.04152 0.04174 0.04381 0.04433 0.04669 0.04896 0.04912 0.05048 0.05163 0.05213 0.05264 0.05290 0.05726 0.05878 0.05900 0.06171 0.06250 0.06298 0.06429 0.06513 0.07576 0.07596 0.08761 0.08813 0.09110 0.09758 0.10177 0.10305 0.10591 0.10689 0.10926 0.11479 0.13728 0.17239 0.20519 0.20747 0.21084 0.21644 0.21729 0.21979 0.22470 0.22819 0.25849 0.27890 0.28530 0.28991 0.29999 0.30833 0.31614 0.32820 0.33830 0.33898 0.33917 0.33951 0.34009 0.34077 0.34114 0.34141 0.34202 0.34218 0.34268 0.34300 0.34348 0.35279 0.35864 0.36220 0.36655 0.51526 0.53168 R8 R7 A54 R24 D23 1 -0.60980 0.36892 -0.17542 0.11937 0.10385 D35 D5 D27 D1 D10 Angle between quadratic step and forces= 78.07 degrees. 1 2 0.00000235 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 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 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 2.92607 2.92496 2.07932 2.07995 2.93528 2.92540 3.33803 3.92597 2.91901 2.07824 2.07994 2.87475 2.07933 2.07951 2.92084 2.07960 2.08095 2.86868 2.07878 2.07917 2.86735 2.07895 2.07915 2.54959 2.54002 2.85187 2.06246 2.06566 2.86952 2.09205 2.07536 2.69071 2.09713 2.08525 2.65688 1.69251 1.94160 1.94854 1.99850 2.00759 1.87227 2.07294 2.07316 1.43779 1.70669 2.04782 1.44041 1.68092 1.43821 1.72065 1.68885 1.95954 1.93726 1.99150 2.00476 1.87862 1.59616 2.00007 2.00682 1.97977 1.98396 1.88769 1.69270 1.95449 1.93430 1.99190 2.00255 1.88368 1.59216 1.99930 2.00447 1.98230 1.98625 1.88941 1.55767 1.56012 1.56198 2.08451 2.09914 2.09892 1.59087 2.00056 2.00366 1.98189 1.98722 1.88954 2.06768 2.01613 2.19845 1.91807 2.18919 2.10995 2.18552 2.01255 2.06664 1.94562 1.96649 1.87961 1.89775 1.92944 1.84232 1.85658 1.97476 1.98479 1.86783 1.92247 1.85465 2.02939 3.14449 3.16358 1.35148 -1.33746 0.00570 3.12530 -0.73819 2.85606 -2.08397 1.03563 -2.82915 0.76510 2.10825 -1.05533 -0.00657 2.02973 -2.04969 2.03880 -2.20808 -0.00432 -2.06347 -0.02716 2.17660 -1.33509 0.75124 2.85479 1.36036 -2.83649 -0.73295 0.00918 2.09552 -2.08412 -3.12383 -1.03749 1.06605 1.34417 -0.74282 -2.84731 -1.35123 2.84497 0.74048 0.00125 -2.08573 2.09296 -3.12660 1.06960 -1.03489 2.09358 -2.10485 -0.00577 -0.00926 2.07550 -2.10861 -2.08602 -0.00127 2.09781 2.35240 -0.83269 -1.83192 1.26618 0.24394 -2.94115 -0.01057 2.02599 -2.05365 -2.07204 -0.03547 2.16807 2.02997 -2.21665 -0.01311 0.00923 -1.54189 1.56216 -2.04493 2.68713 -0.49200 2.07206 0.52093 -2.65820 -0.00145 -2.03856 2.04147 2.05651 0.01940 -2.18376 -2.03996 2.20611 0.00295 0.00126 1.55096 -1.55310 2.05319 -2.68030 0.49882 -2.05747 -0.50777 2.67135 0.00572 -2.04688 2.06313 -1.54473 2.68586 0.51268 1.55901 -0.49358 -2.66676 2.80096 -0.72344 -0.29213 2.46665 -0.51883 2.83237 2.57552 -0.35647 -1.16202 2.98188 0.95731 2.34213 0.20284 -1.82172 2.43959 -1.79777 0.32047 -0.50752 1.53830 -2.62665 -1.01772 1.11167 -3.12229 0.38063 -1.70136 2.56454 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 2.92607 2.92496 2.07932 2.07995 2.93528 2.92540 3.33803 3.92597 2.91901 2.07824 2.07994 2.87475 2.07933 2.07951 2.92084 2.07960 2.08095 2.86868 2.07878 2.07917 2.86735 2.07895 2.07915 2.54959 2.54002 2.85187 2.06246 2.06566 2.86952 2.09205 2.07536 2.69071 2.09713 2.08525 2.65688 1.69251 1.94160 1.94854 1.99850 2.00759 1.87227 2.07294 2.07316 1.43779 1.70670 2.04782 1.44041 1.68092 1.43821 1.72065 1.68885 1.95954 1.93726 1.99150 2.00476 1.87862 1.59616 2.00007 2.00682 1.97977 1.98396 1.88769 1.69270 1.95449 1.93430 1.99190 2.00255 1.88368 1.59216 1.99930 2.00447 1.98230 1.98625 1.88941 1.55767 1.56012 1.56198 2.08451 2.09914 2.09892 1.59087 2.00056 2.00366 1.98189 1.98722 1.88954 2.06768 2.01613 2.19845 1.91807 2.18919 2.10995 2.18552 2.01255 2.06664 1.94562 1.96649 1.87961 1.89775 1.92944 1.84232 1.85658 1.97476 1.98479 1.86783 1.92247 1.85465 2.02939 3.14449 3.16358 1.35148 -1.33746 0.00569 3.12530 -0.73819 2.85606 -2.08397 1.03563 -2.82915 0.76510 2.10825 -1.05533 -0.00657 2.02974 -2.04969 2.03880 -2.20808 -0.00432 -2.06347 -0.02716 2.17660 -1.33510 0.75124 2.85479 1.36036 -2.83649 -0.73295 0.00918 2.09552 -2.08412 -3.12383 -1.03749 1.06605 1.34417 -0.74282 -2.84732 -1.35123 2.84497 0.74048 0.00125 -2.08573 2.09296 -3.12660 1.06960 -1.03489 2.09358 -2.10485 -0.00577 -0.00926 2.07550 -2.10861 -2.08602 -0.00127 2.09781 2.35241 -0.83268 -1.83192 1.26618 0.24394 -2.94115 -0.01057 2.02599 -2.05365 -2.07204 -0.03547 2.16807 2.02997 -2.21665 -0.01311 0.00923 -1.54190 1.56216 -2.04493 2.68712 -0.49200 2.07205 0.52093 -2.65820 -0.00145 -2.03856 2.04147 2.05651 0.01940 -2.18376 -2.03996 2.20611 0.00296 0.00126 1.55096 -1.55310 2.05318 -2.68030 0.49882 -2.05747 -0.50777 2.67135 0.00572 -2.04688 2.06313 -1.54474 2.68585 0.51268 1.55901 -0.49359 -2.66676 2.80096 -0.72345 -0.29213 2.46665 -0.51883 2.83237 2.57552 -0.35647 -1.16202 2.98188 0.95731 2.34213 0.20284 -1.82172 2.43959 -1.79777 0.32047 -0.50752 1.53830 -2.62665 -1.01772 1.11167 -3.12229 0.38063 -1.70136 2.56454 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000013 0.000002 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.088578e-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 1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 21 21 22 22 23 23 24 24 24 29 29 29 2 8 9 10 3 5 7 21 4 11 12 7 13 14 6 15 16 7 17 18 8 19 20 22 23 24 25 26 29 27 28 32 30 31 32 1.5484 1.5478 1.1003 1.1007 1.5533 1.5481 1.7664 2.0775 1.5447 1.0998 1.1007 1.5213 1.1003 1.1004 1.5456 1.1005 1.1012 1.518 1.1 1.1002 1.5173 1.1001 1.1002 1.3492 1.3441 1.5091 1.0914 1.0931 1.5185 1.1071 1.0982 1.4239 1.1098 1.1035 1.406 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 2 8 8 9 1 1 1 1 3 3 3 5 5 2 2 2 4 4 11 3 3 3 7 7 13 2 2 2 6 6 15 5 5 5 7 7 17 2 2 2 4 4 6 1 1 1 7 7 19 2 2 22 21 21 24 21 21 26 22 22 22 27 27 28 23 23 23 30 30 31 24 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 29 29 29 29 29 29 32 8 9 10 9 10 10 3 5 7 21 5 7 21 7 21 4 11 12 11 12 12 7 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 4 6 8 6 8 8 7 19 20 19 20 20 22 23 23 24 25 25 26 29 29 27 28 32 28 32 32 30 31 32 31 32 32 29 96.9734 111.2456 111.6433 114.5057 115.0267 107.2734 118.7706 118.7832 82.3793 97.7864 117.3313 82.5293 96.3098 82.4033 98.586 96.764 112.2736 110.997 114.1044 114.8643 107.6369 91.4535 114.5956 114.9822 113.4327 113.6727 108.1567 96.9843 111.9842 110.8274 114.1273 114.7376 107.9268 91.2241 114.5513 114.8474 113.5772 113.8037 108.255 89.248 89.3882 89.495 119.4338 120.2719 120.2591 91.1502 114.6239 114.801 113.554 113.8593 108.2625 118.4695 115.5156 125.9618 109.8975 125.4312 120.8913 125.2211 115.3107 118.4099 111.4759 112.6715 107.6938 108.7329 110.549 105.5573 106.3741 113.1455 113.7203 107.0187 110.1492 106.2635 116.2758 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A74 7 2 21 1 -1 180.1657 -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 8 8 8 8 9 9 9 9 10 10 10 10 2 2 2 9 9 9 10 10 10 1 1 1 5 5 5 7 7 7 21 21 21 1 1 1 3 3 3 7 7 7 21 21 21 1 1 1 3 3 3 5 5 5 1 1 3 3 5 5 2 2 2 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 2 2 2 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 2 2 2 4 4 4 6 6 6 2 2 23 23 2 2 22 22 21 21 21 25 25 25 21 21 21 26 26 26 22 27 28 23 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 21 21 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 29 29 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 8 8 8 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 21 21 21 21 21 21 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 22 22 22 22 23 23 23 23 24 24 24 24 24 24 29 29 29 29 29 29 32 32 32 32 32 3 5 7 21 3 5 7 21 3 5 7 21 7 19 20 7 19 20 7 19 20 4 11 12 4 11 12 4 11 12 4 11 12 6 15 16 6 15 16 6 15 16 6 15 16 4 6 8 4 6 8 4 6 8 22 23 22 23 22 23 7 13 14 7 13 14 7 13 14 2 6 8 2 6 8 2 6 8 7 17 18 7 17 18 7 17 18 2 4 8 2 4 8 2 4 8 1 19 20 1 19 20 1 19 20 24 25 24 25 26 29 26 29 27 28 32 27 28 32 30 31 32 30 31 32 29 29 29 24 24 77.4341 -76.6306 0.3263 179.0665 -42.295 163.6402 -119.4028 59.3374 -162.0981 43.8371 120.7941 -60.4657 -0.3766 116.2952 -117.4387 116.8147 -126.5135 -0.2474 -118.2282 -1.5564 124.7097 -76.4953 43.043 163.5673 77.9427 -162.519 -41.9947 0.526 120.0643 -119.4114 -178.9822 -59.444 61.0804 77.015 -42.5605 -163.1391 -77.4197 163.0048 42.4262 0.0719 -119.5036 119.9178 -179.141 61.2835 -59.2951 119.9534 -120.5989 -0.3304 -0.5305 118.9172 -120.8143 -119.5204 -0.0727 120.1958 134.7827 -47.7094 -104.9613 72.5465 13.9768 -168.5154 -0.6058 116.0807 -117.6656 -118.7189 -2.0325 124.2213 116.3086 -127.0049 -0.7512 0.5291 -88.3441 89.5053 -117.166 153.9609 -28.1897 118.72 29.8469 -152.3037 -0.083 -116.8012 116.9674 117.8295 1.1113 -125.1202 -116.8811 126.4007 0.1692 0.0722 88.8634 -88.9862 117.6389 -153.5698 28.5805 -117.8844 -29.0931 153.0572 0.3277 -117.2773 118.2088 -88.5068 153.8882 29.3743 89.3247 -28.2803 -152.7942 160.4831 -41.4503 -16.7381 141.3286 -29.7268 162.2827 147.5664 -20.4241 -66.5788 170.849 54.8499 134.1943 11.622 -104.3771 139.7784 -103.0046 18.3614 -29.0787 88.1383 -150.4957 -58.3109 63.6939 -178.8942 21.8083 -97.4809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 300 A 286 A 286 476 300 52 52 923.5337066722 32 32 32 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 -0.0270288484 0.000000 1.548407 0.000000 2.669354 1.553285 0.000000 3.061934 2.316006 1.544671 0.000000 2.665026 1.548057 2.649005 3.057078 0.000000 3.068856 2.316762 3.055162 2.624563 1.545640 0.000000 2.189142 1.766411 2.195319 1.521252 2.189450 1.518038 0.000000 1.547821 2.318462 3.077974 2.635092 3.065323 2.632134 1.517335 0.000000 1.100327 2.200693 2.846299 3.424329 3.579452 4.058785 2.968846 2.240382 0.000000 1.100661 2.205943 3.584975 4.062325 2.858966 3.456569 2.984089 2.246911 1.772398 0.000000 2.869175 2.217454 1.099757 2.232269 3.575483 4.057439 2.986342 3.465647 2.606142 3.816264 0.000000 3.581250 2.202120 1.100657 2.242138 2.813175 3.410889 2.973633 4.065428 3.799423 4.355931 1.776066 0.000000 3.410221 3.084470 2.238656 1.100336 4.047097 3.532960 2.203693 2.796963 3.519062 4.485379 2.452045 3.046206 0.000000 4.057325 3.099906 2.243377 1.100432 3.422392 2.791299 2.206682 3.537460 4.499824 4.987465 3.028780 2.472253 1.782226 0.000000 2.857116 2.209756 3.575558 4.055226 1.100477 2.233970 2.974504 3.439998 3.811846 2.610643 4.369230 3.772217 4.973053 4.492446 0.000000 3.575542 2.195755 2.811382 3.418914 1.101193 2.241900 2.972088 4.057001 4.347743 3.805291 3.766409 2.528087 4.489028 3.538447 1.780362 0.000000 3.427069 3.090145 4.049628 3.533339 2.238762 1.100045 2.202366 2.797542 4.495502 3.566736 4.982747 4.483512 4.295096 3.732148 2.452633 3.042719 0.000000 4.060065 3.093956 3.408933 2.789294 2.242484 1.100249 2.205267 3.538109 4.975544 4.528014 4.481277 3.514622 3.734460 2.505218 3.033154 2.468778 1.782949 0.000000 2.241658 3.088485 4.064909 3.541447 3.417515 2.795738 2.201527 1.100133 3.042790 2.471977 4.535184 4.975909 3.743373 4.294856 3.538048 4.488536 2.511655 3.737724 0.000000 2.243873 3.098824 3.445861 2.807724 4.059061 3.537920 2.205306 1.100239 2.465739 3.041709 3.584274 4.513301 2.520860 3.740955 4.514057 4.977164 3.737193 4.295759 1.783097 0.000000 2.754154 2.077535 2.727301 4.099558 2.770007 4.130722 3.843716 4.122243 2.846436 2.864677 2.827758 2.828903 4.772696 4.799189 2.898381 2.860327 4.821841 4.815172 4.811113 4.806790 0.000000 3.861504 2.967954 3.618812 4.951815 2.989881 4.516931 4.647007 5.129786 4.134577 3.774629 3.917676 3.360519 5.779695 5.443945 2.920474 2.697394 5.168650 5.058612 5.684408 5.939281 1.349183 0.000000 3.088086 2.920371 3.274883 4.670058 3.973941 5.184546 4.579378 4.552649 2.678035 3.236002 2.892988 3.538966 5.086213 5.502390 4.091442 4.159460 5.851017 5.917749 5.321943 5.001816 1.344123 2.399346 0.000000 5.069887 4.286603 4.645910 6.114045 4.479463 5.989457 6.011696 6.439845 5.092902 4.979954 4.682788 4.260611 6.852547 6.594054 4.413530 4.078214 6.674668 6.472159 7.059636 7.146737 2.341742 1.509147 2.697086 0.000000 4.137123 3.244345 4.143488 5.269928 2.737411 4.263831 4.731291 5.261408 4.644739 3.879285 4.652882 3.884085 6.194232 5.669480 2.393224 2.409891 4.766041 4.782807 5.633604 6.197836 2.172269 1.091405 3.341391 2.271554 0.000000 3.099583 3.104617 3.090007 4.387843 4.436585 5.417713 4.527316 4.408650 2.382318 3.518491 2.379825 3.524900 4.582644 5.286165 4.731138 4.695056 6.131299 6.123780 5.300775 4.621596 2.167089 3.360294 1.093100 3.638761 4.308861 0.000000 5.414739 4.506217 4.484587 5.999272 4.867584 6.286533 6.174010 6.717591 5.322336 5.532718 4.399131 3.960689 6.677231 6.412745 5.032284 4.363161 7.100421 6.658250 7.464242 7.316980 2.695535 2.174042 2.859055 1.107066 3.067299 3.551723 0.000000 5.964552 5.131222 5.555437 6.971740 5.052219 6.580160 6.804999 7.297343 6.086091 5.773282 5.695720 5.069119 7.781773 7.359177 4.869059 4.530314 7.206490 6.994110 7.833831 8.075539 3.300726 2.182045 3.765233 1.098234 2.501770 4.731630 1.792387 0.000000 4.389769 4.317961 4.748582 6.176079 5.137740 6.482139 6.022145 5.916552 3.964197 4.258117 4.351748 4.862835 6.600542 6.973085 5.030785 5.218673 7.070697 7.224506 6.576341 6.387342 2.420260 2.833182 1.518486 2.403448 3.721032 2.253910 2.726565 3.294730 0.000000 5.113891 5.026910 5.166513 6.618713 5.985689 7.274712 6.678855 6.588444 4.516395 5.131523 4.576704 5.238148 6.930496 7.404114 6.003801 6.005404 7.939737 7.961150 7.342026 6.921793 3.220961 3.678166 2.118364 2.985184 4.655507 2.407873 2.935196 3.847294 1.109755 0.000000 4.522987 4.781011 5.432863 6.749914 5.580120 6.874675 6.407323 6.060031 4.071347 4.180841 5.043844 5.695491 7.121050 7.625384 5.303637 5.821784 7.320700 7.723193 6.593767 6.518909 3.073418 3.519493 2.200153 3.243405 4.219970 2.828913 3.752711 3.984856 1.103464 1.779330 0.000000 5.125941 4.757213 5.263227 6.731362 5.191295 6.678544 6.521539 6.630241 4.952499 4.884186 5.092085 5.129840 7.332713 7.385138 4.973363 5.050609 7.259011 7.328722 7.212328 7.260407 2.689463 2.368775 2.449525 1.423865 3.099909 3.393659 2.087961 2.017995 1.405961 2.069590 2.015770 0.000000 C13H18O 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 0 172.1385 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;21;22;23;24;29;32;9;10;11;12;13;14;15;16;17;18;19;20;25;26;27;28;30;31/rA:32nC0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0C0C0C0C0H0H0H0H0C0H0H0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1152,-1.2139,-.9406;-.9344,.0165,-.0181;-1.12,-.1638,1.5135;-2.6638,-.2155,1.5049;-1.1801,1.4288,-.6024;-2.7247,1.3744,-.5824;-2.7002,-.0291,-.0044;-2.6628,-1.2346,-.9251;-.6425,-2.1088,-.5089;-.6616,-1.0497,-1.9299;-.642,-1.0815,1.8862;-.6884,.6849,2.0657;-3.0918,-1.1729,1.838;-3.159,.5939,2.0621;-.7469,1.5396,-1.6079;-.7379,2.2025,.0444;-3.197,1.4336,-1.5741;-3.205,2.1162,.073;-3.1334,-1.0555,-1.9033;-3.1079,-2.1415,-.4892;1.1427,.0477,.0057;1.7701,1.2306,-.1593;1.7369,-1.1349,.2407;3.1865,1.1367,.353;1.4822,2.0055,-.8721;1.3138,-1.9448,.8407;3.2119,.9946,1.4506;3.7884,2.0191,.0976;3.2025,-1.2137,-.1485;3.7094,-1.7867,.6554;3.372,-1.7613,-1.0914;3.8139,.0423,-.3073; 1.5750036 0.4177051 0.3927871 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= 299 299 299 299 299 MxSgAt= 32 MxSgA2= 32. 1 open 1 1 1 -580.593344982544 -580.593344983 1 0.2204 5.740235945987e+02 -3.192318360772e+03 1.114194743367e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221037690 LenY= 3220947249 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. 0.2204 Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111 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. 9607 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= 96 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= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 2.46D-14 1.01D-09 XBig12= 3.05D+02 9.86D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.46D-14 1.01D-09 XBig12= 4.22D+01 5.38D-01. 96 vectors produced by pass 2 Test12= 2.46D-14 1.01D-09 XBig12= 1.23D+00 1.98D-01. 96 vectors produced by pass 3 Test12= 2.46D-14 1.01D-09 XBig12= 2.75D-02 2.29D-02. 96 vectors produced by pass 4 Test12= 2.46D-14 1.01D-09 XBig12= 3.17D-04 1.37D-03. 96 vectors produced by pass 5 Test12= 2.46D-14 1.01D-09 XBig12= 3.82D-06 1.71D-04. 96 vectors produced by pass 6 Test12= 2.46D-14 1.01D-09 XBig12= 3.45D-08 1.97D-05. 52 vectors produced by pass 7 Test12= 2.46D-14 1.01D-09 XBig12= 2.73D-10 1.81D-06. 9 vectors produced by pass 8 Test12= 2.46D-14 1.01D-09 XBig12= 2.33D-12 1.48D-07. 3 vectors produced by pass 9 Test12= 2.46D-14 1.01D-09 XBig12= 1.66D-14 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 2.63D-15 Solved reduced A of dimension 736 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.210 -0.106 138.506 3.015 -3.133 111.796 236.811 1.381 166.692 0.902 -6.572 131.215 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 C C C C C C C C H H H H H H H H H H H H C C C C H H H H C H H O 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 13 13 13 13 1 1 1 1 13 1 1 17 0.05582 -0.00306 0.05361 -0.01924 0.05048 -0.01781 0.09568 -0.01737 0.00024 0.00014 0.00008 0.00007 0.00092 0.00103 0.00021 0.00034 0.00101 0.00095 0.00105 0.00092 0.16479 -0.05998 -0.04775 0.01678 0.00573 0.00576 -0.00149 0.00012 0.02125 -0.00586 -0.00455 -0.02156 31.37623 -1.71752 30.13286 -10.81701 28.37702 -10.00903 53.77852 -9.76119 0.54555 0.31720 0.18721 0.14593 2.05804 2.30484 0.46594 0.74873 2.25859 2.11756 2.33563 2.06720 92.62830 -33.71600 -26.83949 9.42967 12.80392 12.87056 -3.32903 0.26676 11.94695 -13.08939 -10.16026 6.53625 11.19582 -0.61285 10.75215 -3.85978 10.12563 -3.57147 19.18951 -3.48303 0.19466 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0.002861 0.001332 0.004332 -0.000409 0.003789 -0.159977 0.098938 0.110285 -0.004913 -0.000553 -0.001508 -0.000667 0.001276 -0.005408 0.000303 -0.000416 0.036757 -0.005788 0.053870 0.012072 0.002269 -0.010993 -0.000062 -0.173512 0.000143 0.000075 0.001818 -0.000170 0.000811 0.003137 0.004117 0.001453 0.000756 0.000594 -0.002326 0.002338 -0.001734 0.006408 -0.130129 -0.161914 -0.005707 -0.009992 -0.006012 0.000544 0.001350 -0.005462 0.001223 0.000950 0.068674 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 -0.012724 -0.004014 -0.001656 0.000424 0.015479 -0.003011 0.013283 0.002734 -0.003106 -0.000485 -0.001268 0.000739 0.000106 0.000050 0.001079 0.003091 -0.001017 -0.001125 0.000725 0.000715 0.001253 0.089086 -0.056245 -0.005956 0.012756 -0.013797 0.000880 -0.001077 -0.000196 0.000944 0.000353 0.051483 -0.010531 0.003387 0.017183 -0.002978 -0.007546 0.001151 -0.005527 0.001768 -0.001063 -0.003085 0.002451 0.002841 -0.000734 -0.000904 -0.002855 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0.0 0.0038 -0.513 0.004 0.509 -0.183 0.001 0.181 -0.171 0.001 0.17 4 C 13 -0.0264 0.4668 0.884 0.8022 -0.5177 0.2974 0.5964 0.717 -0.3608 -0.0175 -0.0092 0.0267 -2.345 -1.24 3.585 -0.837 -0.443 1.279 -0.782 -0.414 1.196 5 C 13 0.8149 0.5492 -0.1851 -0.0327 0.3625 0.9314 -0.5786 0.753 -0.3133 -0.0032 -3.0E-4 0.0036 -0.435 -0.047 0.482 -0.155 -0.017 0.172 -0.145 -0.016 0.161 6 C 13 -0.0196 0.9265 0.3758 0.0194 -0.3755 0.9266 0.9996 0.0255 -0.0106 -0.1739 -0.1735 0.3474 -23.338 -23.284 46.622 -8.328 -8.308 16.636 -7.785 -7.767 15.552 7 C 13 0.809 -0.5106 -0.2913 -0.0427 -0.5453 0.8372 0.5863 0.6648 0.463 -0.0032 -5.0E-4 0.0037 -0.424 -0.073 0.497 -0.151 -0.026 0.177 -0.141 -0.024 0.166 8 C 13 0.885 0.3887 0.2562 -0.2555 -0.0543 0.9653 -0.3892 0.9197 -0.0512 -0.0046 4.0E-4 0.0042 -2.472 0.21 2.262 -0.882 0.075 0.807 -0.825 0.07 0.754 9 H 1 0.8233 -0.0062 0.5676 0.0957 0.9871 -0.128 -0.5595 0.1597 0.8133 -0.0027 -0.0014 0.0041 -1.422 -0.756 2.178 -0.507 -0.27 0.777 -0.474 -0.252 0.726 10 H 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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)|Beta|Orbitals: 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