Gaussian 16 GINC-N7012 ZW519 C-TS-cubene-fo_tight_redo ES64L-G16RevC.02 17-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 26 26 43 43 238 (5D, 7F) def2SVP 72 72 72 72 72 72 72 72 72 C1[X(C12H14)] C1[X(C12H14)] C1[X(C12H14)] C1[X(C12H14)] C1[X(C12H14)] C1[X(C12H14)] C1[X(C12H14)] C1[X(C12H14)] C1[X(C12H14)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 144.1284 0 1 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;20;7;9;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2714,-.3248,.0605;1.3352,-1.2218,-.623;1.1347,-.0251,1.3174;.7569,.8621,-.6108;2.2462,-.8693,.6024;1.8532,.0509,-1.3616;1.1807,-2.2327,-1.0255;1.6561,1.252,.5913;.8299,-.1449,2.3669;2.7559,.396,-.1259;2.8902,-1.5911,1.1155;2.1636,.145,-2.4102;1.8162,2.2523,1.0136;3.8098,.691,-.2031;-1.4633,-.637,.1138;-3.5547,-.7418,.2017;-2.0135,.8084,.0356;-1.5356,-1.234,-.7996;-1.4592,-1.2136,1.0417;-3.4813,.6331,-.3586;-3.7838,-.8458,1.2664;-3.8378,-1.5984,-.4145;-1.3589,1.3813,-.669;-1.9165,1.2788,1.0283;-3.6098,.6457,-1.4507;-4.1684,1.3708,.083; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9492036.1.houk_pod_xgold.q/Gau-7696.inp" -scrdir="/work/9492036.1.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 C-TS-cubene-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 12 12 12 12 12 12 1 12 1 12 1 1 1 1 12 12 12 1 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 0 1 0 1 1 1 1 0 0 0 1 1 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 8 8 10 15 15 15 16 16 16 17 17 17 20 20 2 3 4 15 5 6 7 5 8 9 6 8 10 11 10 12 10 13 14 17 18 19 20 21 22 20 23 24 25 26 1.5503 1.554 1.4474 1.7634 1.5671 1.56 1.099 1.5682 1.5588 1.0994 1.5568 1.551 1.5463 1.095 1.5687 1.0977 1.5674 1.0976 1.0972 1.5486 1.0935 1.0925 1.4865 1.094 1.0925 1.5299 1.1194 1.1028 1.0997 1.1006 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 5 5 6 1 1 1 5 5 8 1 1 6 2 2 2 3 3 10 2 2 2 4 4 10 3 3 3 4 4 10 5 5 5 6 6 8 1 1 1 17 17 18 20 20 21 15 15 15 20 20 23 16 16 16 17 17 25 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 3 4 15 4 15 15 5 6 7 6 7 7 5 8 9 8 9 9 6 8 8 3 10 11 10 11 11 4 10 12 10 12 12 4 10 13 10 13 13 6 8 14 8 14 14 17 18 19 18 19 19 21 22 22 20 23 24 23 24 24 17 25 26 25 26 26 94.9866 92.2798 125.8658 91.7558 123.798 119.2866 85.6424 87.9698 126.6756 89.6367 125.0944 128.5888 85.4814 88.1119 126.6561 89.521 124.9691 128.7992 91.8692 92.3559 95.536 93.7592 90.422 124.0611 90.4502 123.9211 124.4865 87.8756 89.8628 128.0352 84.8794 127.9645 124.8177 87.7763 90.0204 128.0447 85.1174 127.7257 124.85 90.0775 90.0055 124.7351 94.4038 123.8101 124.0152 100.5246 97.8412 96.6235 116.3513 122.4703 114.9371 117.716 121.6916 114.8408 104.2933 107.5616 108.7499 117.2256 111.4162 107.273 93.2218 112.2826 115.9749 111.5079 114.7546 108.5315 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 3 3 3 4 4 4 15 15 15 2 2 2 4 4 4 15 15 15 2 2 3 3 15 15 2 2 2 3 3 3 4 4 4 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 8 8 8 9 9 9 1 1 1 5 5 5 9 9 9 1 1 1 8 8 8 1 1 1 6 6 6 2 2 2 3 3 3 11 11 11 2 2 2 4 4 4 12 12 12 3 3 3 4 4 4 13 13 13 1 1 1 18 18 18 19 19 19 21 21 21 22 22 22 15 15 15 23 23 23 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 15 15 15 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 5 6 7 5 6 7 5 6 7 5 8 9 5 8 9 5 8 9 6 8 6 8 6 8 17 18 19 17 18 19 17 18 19 3 10 11 3 10 11 3 10 11 4 10 12 4 10 12 4 10 12 2 10 11 2 10 11 2 10 11 4 10 13 4 10 13 4 10 13 2 10 12 2 10 12 3 10 13 3 10 13 6 8 14 6 8 14 6 8 14 5 8 14 5 8 14 5 8 14 5 6 14 5 6 14 5 6 14 20 23 24 20 23 24 20 23 24 17 25 26 17 25 26 16 25 26 16 25 26 16 25 26 -2.7526 -92.5428 128.7128 89.2104 -0.5798 -139.3242 -141.5258 128.684 -10.0604 2.7514 92.4198 -128.384 -89.6915 -0.023 139.1732 142.7583 -127.5732 11.623 0.5809 -95.04 95.6441 0.0232 -133.4151 130.9639 -145.2357 -26.4644 89.924 86.9558 -154.2729 -37.8845 -27.7344 91.0369 -152.5748 2.7233 -87.7557 138.7356 90.7148 0.2359 -133.2728 -130.0083 139.5127 6.0041 0.539 85.42 -138.2735 -85.1135 -0.2325 136.074 137.959 -137.16 -0.8535 -2.7174 87.7351 -138.8207 -90.8612 -0.4087 133.0355 129.7787 -139.7689 -6.3247 0.0215 -85.0914 138.3667 85.5161 0.4032 -136.1387 -137.7057 137.1813 0.6394 -0.5773 -90.6299 138.2836 91.9724 1.9198 -129.1668 -0.0231 90.1875 -138.5883 -92.1312 -1.9207 129.3036 -0.2346 94.1692 -132.9256 -93.9974 0.4065 133.3117 132.9671 -132.6291 0.2761 0.2356 -89.7758 133.6019 88.115 -1.8964 -138.5187 -138.2546 131.7339 -4.8884 -0.4089 89.6693 -133.839 -88.1754 1.9028 138.3945 138.2864 -131.6354 4.8562 163.0246 37.8676 -78.002 58.7316 -66.4254 177.705 -92.0667 142.7763 26.9067 85.7837 -159.3873 -33.8165 -122.3227 -7.4937 118.0771 24.7388 -90.753 145.3371 143.5054 28.0136 -95.8963 -92.4056 152.1026 28.1927 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 250 A 238 A 398 250 690.2173430134 26 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 8 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.55201 0.00089 0.00164 0.00925 0.01015 0.01102 0.01268 0.01339 0.01399 0.01559 0.01877 0.01959 0.02095 0.02221 0.02336 0.02508 0.02810 0.02909 0.02996 0.03151 0.03907 0.04164 0.04486 0.04523 0.04595 0.05037 0.05086 0.05589 0.05598 0.05793 0.05851 0.06212 0.07198 0.07472 0.07755 0.07872 0.10292 0.10321 0.10484 0.11536 0.11638 0.13403 0.13644 0.13936 0.14536 0.14794 0.16100 0.16171 0.17227 0.18046 0.21521 0.23334 0.24255 0.26408 0.27903 0.29587 0.32776 0.33678 0.33770 0.34148 0.34413 0.34560 0.34640 0.34939 0.34959 0.35126 0.35364 0.35440 0.35486 0.35942 0.36232 0.40624 1.110223025e-16 0.00000000e+00 Linear search 1 2 0.00000155 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 2.92782 2.93622 2.74991 3.62462 2.96185 2.95126 2.07561 2.96260 2.94649 2.07573 2.93031 2.92710 2.92389 2.06950 2.96309 2.07338 2.96400 2.07309 2.07189 2.91177 2.06353 2.06319 2.85632 2.07197 2.07075 2.89131 2.08327 2.08100 2.07962 2.08110 1.65641 1.60204 2.16124 1.59514 2.11910 2.17730 1.49685 1.54014 2.21126 1.56437 2.18620 2.23680 1.49399 1.54274 2.21150 1.56567 2.18303 2.23859 1.60827 1.61354 1.66847 1.63433 1.57765 2.16745 1.57641 2.16371 2.17308 1.53266 1.56798 2.23160 1.48496 2.23480 2.17915 1.53176 1.56829 2.23249 1.48567 2.23332 2.17965 1.57317 1.57280 2.17849 1.64272 2.16235 2.16322 1.70741 1.56993 1.53761 2.07940 2.14970 2.04759 2.02863 2.09286 1.96890 1.72793 1.95779 1.90873 2.02656 1.95622 1.88207 1.64398 1.94460 2.02382 1.94062 2.02300 1.88104 -0.04033 -1.60695 2.26029 1.55760 -0.00902 -2.42497 -2.36890 2.34766 -0.06828 0.04032 1.60813 -2.25342 -1.56393 0.00388 2.42551 2.39662 -2.31875 0.10287 0.00909 -1.66115 1.66634 -0.00391 -2.33653 2.27641 -3.02518 -0.94067 1.10724 1.12864 -3.07003 -1.02212 -0.91838 1.16613 -3.06915 0.03990 -1.53695 2.41459 1.58044 0.00358 -2.32806 -2.28065 2.42568 0.09404 0.00847 1.49348 -2.41265 -1.48854 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1.70741 1.56993 1.53761 2.07940 2.14970 2.04759 2.02863 2.09286 1.96890 1.72793 1.95779 1.90873 2.02656 1.95622 1.88207 1.64398 1.94460 2.02382 1.94062 2.02300 1.88104 -0.04033 -1.60695 2.26029 1.55760 -0.00902 -2.42497 -2.36890 2.34767 -0.06828 0.04032 1.60813 -2.25342 -1.56393 0.00388 2.42551 2.39662 -2.31876 0.10287 0.00909 -1.66115 1.66634 -0.00391 -2.33653 2.27641 -3.02519 -0.94068 1.10724 1.12864 -3.07003 -1.02212 -0.91838 1.16613 -3.06915 0.03990 -1.53695 2.41459 1.58044 0.00358 -2.32806 -2.28065 2.42568 0.09404 0.00847 1.49348 -2.41265 -1.48854 -0.00353 2.37353 2.40676 -2.39141 -0.01435 -0.03980 1.53823 -2.41692 -1.58284 -0.00482 2.32321 2.27678 -2.42838 -0.10035 -0.00365 -1.48935 2.41495 1.49046 0.00475 -2.37414 -2.40671 2.39078 0.01188 -0.00902 -1.58027 2.40990 1.60843 0.03718 -2.25584 0.00390 1.57551 -2.41413 -1.60878 -0.03717 2.25638 -0.00357 1.63916 -2.32337 -1.63794 0.00479 2.32544 2.32401 -2.31645 0.00420 0.00358 -1.56940 2.33511 1.53634 -0.03664 -2.41532 -2.40921 2.30100 -0.07768 -0.00482 1.56850 -2.33656 -1.53665 0.03668 2.41480 2.40999 -2.29988 0.07824 2.88478 0.73665 -1.35058 1.23827 -0.90986 -2.99709 -1.77775 2.35730 0.27008 1.57618 -2.70491 -0.54495 -2.23822 -0.23611 1.92385 0.34503 -1.66043 2.46680 2.44314 0.43768 -1.71827 -1.66642 2.61130 0.45535 |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 -1.232936e-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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 8 8 10 15 15 15 16 16 16 17 17 17 20 20 2 3 4 15 5 6 7 5 8 9 6 8 10 11 10 12 10 13 14 17 18 19 20 21 22 20 23 24 25 26 1.5493 1.5538 1.4552 1.9181 1.5673 1.5617 1.0984 1.5677 1.5592 1.0984 1.5507 1.549 1.5473 1.0951 1.568 1.0972 1.5685 1.097 1.0964 1.5408 1.092 1.0918 1.5115 1.0964 1.0958 1.53 1.1024 1.1012 1.1005 1.1013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 5 5 6 1 1 1 5 5 8 1 1 6 2 2 2 3 3 10 2 2 2 4 4 10 3 3 3 4 4 10 5 5 5 6 6 8 1 1 1 17 17 18 20 20 21 15 15 15 20 20 23 16 16 16 17 17 25 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 3 4 15 4 15 15 5 6 7 6 7 7 5 8 9 8 9 9 6 8 8 3 10 11 10 11 11 4 10 12 10 12 12 4 10 13 10 13 13 6 8 14 8 14 14 17 18 19 18 19 19 21 22 22 20 23 24 23 24 24 17 25 26 25 26 26 94.9055 91.79 123.8299 91.3948 121.4157 124.7504 85.7632 88.2438 126.6959 89.6319 125.2601 128.159 85.5993 88.3923 126.7096 89.706 125.0782 128.2619 92.1469 92.4488 95.5964 93.6402 90.3929 124.1857 90.3215 123.9713 124.5084 87.8147 89.8384 127.861 85.0821 128.0448 124.856 87.7632 89.8564 127.9123 85.1226 127.9596 124.8848 90.136 90.1147 124.8181 94.1211 123.8936 123.9433 97.8275 89.9503 88.0983 119.1406 123.169 117.3185 116.232 119.9123 112.8094 99.0032 112.1731 109.3623 116.1132 112.0833 107.8348 94.193 111.4173 115.9565 111.1891 115.9095 107.7756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 3 3 3 4 4 4 15 15 15 2 2 2 4 4 4 15 15 15 2 2 3 3 15 15 2 2 2 3 3 3 4 4 4 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 8 8 8 9 9 9 1 1 1 5 5 5 9 9 9 1 1 1 8 8 8 1 1 1 6 6 6 2 2 2 3 3 3 11 11 11 2 2 2 4 4 4 12 12 12 3 3 3 4 4 4 13 13 13 1 1 1 18 18 18 19 19 19 21 21 21 22 22 22 15 15 15 23 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 15 15 15 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 5 6 7 5 6 7 5 6 7 5 8 9 5 8 9 5 8 9 6 8 6 8 6 8 17 18 19 17 18 19 17 18 19 3 10 11 3 10 11 3 10 11 4 10 12 4 10 12 4 10 12 2 10 11 2 10 11 2 10 11 4 10 13 4 10 13 4 10 13 2 10 12 2 10 12 3 10 13 3 10 13 6 8 14 6 8 14 6 8 14 5 8 14 5 8 14 5 8 14 5 6 14 5 6 14 5 6 14 20 23 24 20 23 24 20 23 24 17 25 26 17 25 26 16 25 26 16 25 26 16 25 -2.3105 -92.0714 129.5053 89.2439 -0.517 -138.9403 -135.7278 134.5113 -3.912 2.3104 92.1392 -129.1117 -89.6065 0.2223 138.9713 137.3164 -132.8549 5.8942 0.5208 -95.177 95.474 -0.2238 -133.8735 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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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0184333077 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 0 144.1284 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2.588279 4.073161 3.281109 2.632639 4.513739 4.103820 4.788028 3.317301 3.566503 4.537559 5.491024 4.844987 3.635757 5.526467 2.207190 3.171239 1.102420 2.636253 3.118081 2.245238 3.856469 3.904491 0.000000 2.919632 4.416225 3.081195 3.608572 4.511941 4.935462 5.041075 3.782953 2.803449 5.013047 5.251116 5.877692 4.110822 6.016837 2.170712 2.797958 1.101219 3.145229 2.520085 2.195567 2.958065 3.837918 1.780912 0.000000 4.359021 5.635256 5.390158 4.696149 6.461043 5.914277 5.967960 5.681476 5.557310 6.700403 7.364907 6.462199 6.083697 7.740544 2.890091 2.170366 2.183850 2.929457 3.793676 1.100485 3.097307 2.471872 2.452636 3.063432 0.000000 4.819364 6.236370 5.434337 5.403557 6.727688 6.729097 6.624874 5.990708 5.241730 7.178942 7.499048 7.479482 6.280336 8.219746 3.274842 2.225880 2.241927 3.828456 3.826181 1.101268 2.534435 2.997391 2.912305 2.467509 1.778718 0.000000 C12H14 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;20;7;9;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2868,.2544,-.0138;1.3634,1.3644,.0822;1.0133,-.5386,-1.1353;.9428,-.5346,1.018;2.1397,.5439,-1.0044;2.0604,.5249,1.1996;1.1921,2.449,.0555;1.7088,-1.3849,-.0257;.5776,-.885,-2.0823;2.8264,-.2919,.1019;2.6606,.9912,-1.8576;2.5039,.8863,2.1358;1.8858,-2.4675,-.0152;3.8991,-.515,.143;-1.5983,.5992,-.0936;-3.5359,.8176,-.1905;-2.0829,-.8602,.0037;-1.5264,1.1975,.8171;-1.4278,1.11,-1.0434;-3.5559,-.6023,.3274;-3.7875,.9509,-1.2493;-3.9049,1.6344,.4399;-1.5157,-1.4379,.7519;-1.9537,-1.3536,-.9723;-3.7357,-.6317,1.4126;-4.2797,-1.28,-.1519; 2.6234426 0.5925547 0.5692288 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= 250 250 250 250 250 MxSgAt= 26 MxSgA2= 26. 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= 250 250 250 250 250 MxSgAt= 26 MxSgA2= 26. 1 0.8578 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 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. 7805 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1637624527. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 2.07D-14 1.23D-09 XBig12= 1.62D+02 6.23D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 2.07D-14 1.23D-09 XBig12= 1.19D+01 5.94D-01. 78 vectors produced by pass 2 Test12= 2.07D-14 1.23D-09 XBig12= 4.35D-01 1.12D-01. 78 vectors produced by pass 3 Test12= 2.07D-14 1.23D-09 XBig12= 8.89D-03 1.11D-02. 78 vectors produced by pass 4 Test12= 2.07D-14 1.23D-09 XBig12= 8.61D-05 1.06D-03. 78 vectors produced by pass 5 Test12= 2.07D-14 1.23D-09 XBig12= 9.77D-07 1.29D-04. 78 vectors produced by pass 6 Test12= 2.07D-14 1.23D-09 XBig12= 1.08D-08 1.07D-05. 49 vectors produced by pass 7 Test12= 2.07D-14 1.23D-09 XBig12= 8.93D-11 7.70D-07. 12 vectors produced by pass 8 Test12= 2.07D-14 1.23D-09 XBig12= 7.23D-13 6.50D-08. 3 vectors produced by pass 9 Test12= 2.07D-14 1.23D-09 XBig12= 6.21D-15 6.19D-09. InvSVY: IOpt=1 It= 1 EMax= 4.95D-15 Solved reduced A of dimension 610 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.243 -9.313 105.208 4.523 0.019 101.838 161.714 -9.718 125.424 4.871 -0.952 123.176 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 C C C C C C H C H C H H H H C C C H H C H H H H H H 13 13 13 13 13 13 1 13 1 13 1 1 1 1 13 13 13 1 1 13 1 1 1 1 1 1 0.13211 -0.02868 -0.03238 -0.32668 -0.00836 0.01155 -0.00104 0.00919 -0.00106 -0.04912 -0.00184 -0.00341 -0.00338 -0.00649 0.02303 0.30766 0.10486 0.00789 0.01413 -0.03054 -0.01026 -0.00957 0.00430 -0.00060 0.00063 0.00659 74.26037 -16.12201 -18.20022 -183.62549 -4.69718 6.48998 -2.31522 5.16412 -2.36410 -27.60872 -4.12250 -7.61802 -7.56378 -14.51185 12.94549 172.93344 58.93878 17.63339 31.57875 -17.16849 -22.92433 -21.39049 9.60557 -1.34782 1.40138 14.72124 26.49795 -5.75274 -6.49429 -65.52214 -1.67607 2.31579 -0.82613 1.84269 -0.84357 -9.85148 -1.47101 -2.71830 -2.69895 -5.17819 4.61927 61.70695 21.03082 6.29203 11.26808 -6.12614 -8.17997 -7.63266 3.42751 -0.48094 0.50005 5.25290 24.77059 -5.37772 -6.07094 -61.25087 -1.56681 2.16482 -0.77227 1.72257 -0.78858 -9.20928 -1.37512 -2.54110 -2.52301 -4.84063 4.31815 57.68439 19.65986 5.88186 10.53354 -5.72679 -7.64673 -7.13510 3.20407 -0.44959 0.46745 4.91048 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 0.140332 0.002306 0.002914 -0.138845 0.004215 -0.035569 0.004415 -0.026700 0.003623 -0.020131 0.001417 -0.000266 0.003343 -0.007257 -0.124129 0.897599 0.003353 0.010852 0.013516 -0.002202 -0.002359 0.000297 -0.030904 -0.003829 -0.008409 -0.007189 -0.075715 -0.019104 0.006933 -0.026495 -0.004638 0.005043 -0.006800 0.026313 0.002164 0.008360 -0.001445 0.006092 -0.000531 0.002947 0.057532 -0.444036 0.027163 -0.008458 -0.007048 0.007123 -0.057428 0.017447 0.017895 0.007365 0.003629 0.012732 -0.064617 0.016798 -0.009848 0.165340 0.000423 0.030526 0.002385 0.000387 -0.005787 0.011771 0.000027 -0.005825 -0.002811 0.004310 0.066597 -0.453562 -0.030516 -0.002394 -0.006468 -0.004922 0.059787 -0.017743 0.013009 -0.003537 0.004780 -0.005543 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 -0.077760 -0.024573 -0.017163 -0.476233 -0.008081 -0.066216 0.001387 -0.033149 -0.001099 -0.030187 -0.001894 -0.004720 0.005402 0.001395 0.042744 0.159858 -0.023892 0.010485 0.007560 0.014063 0.004923 -0.014707 -0.006258 -0.007062 0.001945 0.004143 0.031241 0.009325 0.020975 0.345308 0.005331 0.013110 0.002156 0.060192 -0.003520 0.022443 0.001209 -0.009981 0.007497 0.000390 -0.011168 -0.033117 -0.032457 0.010833 -0.011034 -0.006036 0.021584 -0.017408 -0.007407 -0.007798 -0.000155 -0.000689 0.027273 0.010185 0.022105 0.299900 0.006354 0.007577 -0.001639 0.014091 0.003245 0.010506 0.001886 -0.005078 -0.009463 0.001184 0.001363 -0.002161 0.035451 -0.003070 0.004660 -0.007544 -0.009312 0.056208 -0.000397 0.005021 -0.011609 -0.001751 0.2974 0.7942 -0.5299 0.0814 0.5319 0.8429 0.9513 -0.2938 0.0936 -0.123 -0.0444 0.1674 -16.509 -5.957 22.466 -5.891 -2.126 8.016 -5.507 -1.987 7.494 1 C 13 0.5398 0.807 -0.2394 0.6162 -0.5726 -0.5408 0.5735 -0.1445 0.8064 -0.0386 0.017 0.0216 -5.175 2.276 2.899 -1.847 0.812 1.035 -1.726 0.759 0.967 2 C 13 -0.5198 -0.4999 0.6927 0.7611 0.0973 0.6414 -0.388 0.8606 0.3299 -0.0415 0.0184 0.0231 -5.575 2.469 3.106 -1.989 0.881 1.108 -1.859 0.823 1.036 3 C 13 0.6744 0.597 -0.4345 0.0717 0.5327 0.8433 0.7348 -0.5999 0.3164 -0.7828 0.3841 0.3987 -105.044 51.549 53.495 -37.482 18.394 19.088 -35.039 17.195 17.844 4 C 13 0.4679 0.7332 -0.4935 0.0194 0.5497 0.8351 0.8836 -0.4003 0.2429 -0.0141 0.0047 0.0093 -1.888 0.635 1.254 -0.674 0.226 0.447 -0.63 0.212 0.418 5 C 13 0.7985 0.5884 -0.1276 0.0562 0.1381 0.9888 -0.5994 0.7967 -0.0772 -0.0865 0.0323 0.0541 -11.602 4.338 7.264 -4.14 1.548 2.592 -3.87 1.447 2.423 6 C 13 -0.1503 0.9689 0.1964 -0.5048 -0.246 0.8274 0.8501 0.0252 0.5261 -0.0073 0.0016 0.0058 -3.92 0.831 3.089 -1.399 0.297 1.102 -1.308 0.277 1.03 7 H 1 0.7588 0.2975 -0.5795 0.0923 0.8315 0.5478 0.6448 -0.4691 0.6034 -0.0857 0.0319 0.0537 -11.496 4.283 7.213 -4.102 1.528 2.574 -3.835 1.429 2.406 8 C 13 0.2602 -0.2745 0.9257 0.5862 0.8067 0.0744 0.7672 -0.5233 -0.3708 -0.0077 0.0017 0.0061 -4.129 0.888 3.241 -1.473 0.317 1.156 -1.377 0.296 1.081 9 H 1 0.7912 0.4834 -0.3746 0.0921 0.5113 0.8544 -0.6045 0.7106 -0.3601 -0.0492 0.0205 0.0287 -6.602 2.748 3.854 -2.356 0.98 1.375 -2.202 0.917 1.285 10 C 13 0.4009 0.7596 -0.5122 0.0518 0.5394 0.8405 0.9147 -0.3634 0.1769 -0.0037 0.0013 0.0024 -1.983 0.7 1.283 -0.707 0.25 0.458 -0.661 0.234 0.428 11 H 1 0.5836 0.3033 0.7533 -0.6238 -0.4264 0.655 -0.5198 0.8522 0.0596 -0.0156 0.007 0.0086 -8.325 3.728 4.597 -2.971 1.33 1.64 -2.777 1.243 1.533 12 H 1 -0.4361 0.584 0.6846 0.6451 0.7333 -0.2145 0.6274 -0.3481 0.6966 -0.0157 0.007 0.0087 -8.355 3.729 4.626 -2.981 1.331 1.651 -2.787 1.244 1.543 13 H 1 0.9912 -0.1307 -0.0198 0.1003 0.8409 -0.5318 0.0861 0.5251 0.8467 -0.0074 0.0024 0.0051 -3.974 1.261 2.713 -1.418 0.45 0.968 -1.326 0.421 0.905 14 H 1 0.9745 -0.2175 0.0556 0.1214 0.7189 0.6844 -0.1889 -0.6602 0.727 -0.1343 0.066 0.0683 -18.023 8.863 9.16 -6.431 3.163 3.268 -6.012 2.956 3.055 15 C 13 -0.1191 0.9742 -0.1917 0.0012 0.1932 0.9812 0.9929 0.1166 -0.0242 -0.4632 -0.454 0.9172 -62.151 -60.926 123.077 -22.177 -21.74 43.917 -20.731 -20.323 41.054 16 C 13 0.3796 -0.2705 0.8848 0.7689 0.6241 -0.1391 -0.5146 0.733 0.4448 -0.0553 -0.0102 0.0654 -7.418 -1.365 8.782 -2.647 -0.487 3.134 -2.474 -0.455 2.93 17 C 13 -0.4657 0.7343 0.4939 -0.1497 -0.6154 0.7739 0.8722 0.2864 0.3965 -0.0172 -0.002 0.0192 -9.162 -1.093 10.255 -3.269 -0.39 3.659 -3.056 -0.365 3.421 18 H 1 0.3973 -0.6146 0.6815 0.0819 0.7634 0.6407 0.914 0.1987 -0.3537 -0.0171 -0.0023 0.0194 -9.125 -1.241 10.366 -3.256 -0.443 3.699 -3.044 -0.414 3.458 19 H 1 0.8262 -0.5527 0.1092 0.1111 0.3497 0.9302 0.5523 0.7564 -0.3503 -0.0124 -0.0085 0.0209 -1.665 -1.138 2.803 -0.594 -0.406 1.0 -0.555 -0.38 0.935 20 C 13 -0.1239 0.9873 0.0999 0.9481 0.1475 -0.2816 0.2928 -0.0598 0.9543 -0.059 -0.008 0.067 -31.473 -4.271 35.744 -11.23 -1.524 12.754 -10.498 -1.425 11.923 21 H 1 0.0951 -0.575 0.8126 0.9428 0.314 0.1119 -0.3196 0.7555 0.572 -0.0596 -0.0067 0.0662 -31.775 -3.558 35.333 -11.338 -1.27 12.608 -10.599 -1.187 11.786 22 H 1 0.9797 0.122 0.1592 -0.1426 -0.1341 0.9806 -0.141 0.9834 0.114 -0.0329 0.0141 0.0187 -17.547 7.545 10.002 -6.261 2.692 3.569 -5.853 2.517 3.336 23 H 1 0.7484 0.105 0.6549 0.4608 0.6278 -0.6273 -0.477 0.7712 0.4215 -0.0116 -0.0028 0.0145 -6.212 -1.512 7.724 -2.217 -0.54 2.756 -2.072 -0.504 2.577 24 H 1 0.8301 -0.4354 -0.3483 0.5544 0.5775 0.5993 -0.0598 -0.6906 0.7208 -0.0094 -0.0066 0.0159 -4.996 -3.495 8.491 -1.783 -1.247 3.03 -1.667 -1.166 2.832 25 H 1 8.05398147e-02 3.28278889e-01 -2.44755754e-01 1.77242515e+02 -9.31275464e+00 1.05208466e+02 4.52267450e+00 1.85322662e-02 1.01837600e+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 6 6 6 6 6 6 1 6 1 6 1 1 1 1 6 6 6 1 1 6 1 1 1 1 1 1 -0.060983401 -0.031083969 0.014657584 0.000862620 0.002252674 0.008119268 0.002924460 -0.006283084 -0.005714635 0.020077086 0.017815500 -0.013570960 0.003804307 -0.003879327 0.002820647 0.002219458 0.007941774 0.000872464 -0.000490360 0.001719947 -0.000511233 0.002348927 0.004260855 -0.006176695 -0.000416595 0.001331793 -0.001439503 0.003738963 0.000742758 -0.000307011 0.001374640 0.000089148 0.000009794 0.000150404 -0.000411625 0.000820652 0.000298878 -0.000850294 0.000146920 0.000182905 0.000218850 0.000057326 0.081047404 0.020771309 -0.004949655 -0.048407954 -0.008930665 0.001908562 0.007594086 0.000448676 -0.003298428 -0.005192088 -0.000761544 0.000370946 -0.007818134 -0.000624571 -0.000058722 0.006097075 -0.002616465 0.001474727 0.000448366 -0.000308161 0.000523422 -0.000799715 -0.000330692 -0.000085844 -0.009299518 -0.001122802 0.004551124 0.000039219 0.000208808 -0.000346410 0.000052642 -0.000129652 -0.000080200 0.000146327 -0.000469244 0.000205860 0.081047404 0.014284972 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.7241 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 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. 7805 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1637624527. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 2.07D-14 1.23D-09 XBig12= 2.06D+02 7.03D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 2.07D-14 1.23D-09 XBig12= 1.56D+01 4.54D-01. 78 vectors produced by pass 2 Test12= 2.07D-14 1.23D-09 XBig12= 5.84D-01 1.46D-01. 78 vectors produced by pass 3 Test12= 2.07D-14 1.23D-09 XBig12= 1.34D-02 1.57D-02. 78 vectors produced by pass 4 Test12= 2.07D-14 1.23D-09 XBig12= 1.27D-04 1.55D-03. 78 vectors produced by pass 5 Test12= 2.07D-14 1.23D-09 XBig12= 1.29D-06 1.49D-04. 78 vectors produced by pass 6 Test12= 2.07D-14 1.23D-09 XBig12= 1.56D-08 1.22D-05. 53 vectors produced by pass 7 Test12= 2.07D-14 1.23D-09 XBig12= 1.31D-10 9.77D-07. 12 vectors produced by pass 8 Test12= 2.07D-14 1.23D-09 XBig12= 1.14D-12 8.38D-08. 3 vectors produced by pass 9 Test12= 2.07D-14 1.23D-09 XBig12= 1.01D-14 7.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.17D-14 Solved reduced A of dimension 614 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5799 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 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. 7805 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1637624527. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 2.07D-14 1.23D-09 XBig12= 2.28D+02 7.42D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 2.07D-14 1.23D-09 XBig12= 1.83D+01 5.67D-01. 78 vectors produced by pass 2 Test12= 2.07D-14 1.23D-09 XBig12= 6.80D-01 1.87D-01. 78 vectors produced by pass 3 Test12= 2.07D-14 1.23D-09 XBig12= 1.39D-02 1.59D-02. 78 vectors produced by pass 4 Test12= 2.07D-14 1.23D-09 XBig12= 1.32D-04 1.69D-03. 78 vectors produced by pass 5 Test12= 2.07D-14 1.23D-09 XBig12= 1.40D-06 1.45D-04. 78 vectors produced by pass 6 Test12= 2.07D-14 1.23D-09 XBig12= 1.73D-08 1.43D-05. 50 vectors produced by pass 7 Test12= 2.07D-14 1.23D-09 XBig12= 1.48D-10 1.20D-06. 13 vectors produced by pass 8 Test12= 2.07D-14 1.23D-09 XBig12= 1.25D-12 1.15D-07. 3 vectors produced by pass 9 Test12= 2.07D-14 1.23D-09 XBig12= 1.12D-14 7.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 612 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 141.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5941 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 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. 7805 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1637624527. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 2.07D-14 1.23D-09 XBig12= 2.24D+02 7.34D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 2.07D-14 1.23D-09 XBig12= 1.80D+01 5.48D-01. 78 vectors produced by pass 2 Test12= 2.07D-14 1.23D-09 XBig12= 6.74D-01 1.82D-01. 78 vectors produced by pass 3 Test12= 2.07D-14 1.23D-09 XBig12= 1.39D-02 1.44D-02. 78 vectors produced by pass 4 Test12= 2.07D-14 1.23D-09 XBig12= 1.30D-04 1.49D-03. 78 vectors produced by pass 5 Test12= 2.07D-14 1.23D-09 XBig12= 1.34D-06 1.17D-04. 78 vectors produced by pass 6 Test12= 2.07D-14 1.23D-09 XBig12= 1.37D-08 1.19D-05. 51 vectors produced by pass 7 Test12= 2.07D-14 1.23D-09 XBig12= 1.27D-10 9.68D-07. 13 vectors produced by pass 8 Test12= 2.07D-14 1.23D-09 XBig12= 9.84D-13 9.43D-08. 3 vectors produced by pass 9 Test12= 2.07D-14 1.23D-09 XBig12= 7.44D-15 6.92D-09. InvSVY: IOpt=1 It= 1 EMax= 8.73D-15 Solved reduced A of dimension 613 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5984 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 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. 7805 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1637624527. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 2.07D-14 1.23D-09 XBig12= 2.23D+02 7.32D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 2.07D-14 1.23D-09 XBig12= 1.81D+01 5.42D-01. 78 vectors produced by pass 2 Test12= 2.07D-14 1.23D-09 XBig12= 6.78D-01 1.76D-01. 78 vectors produced by pass 3 Test12= 2.07D-14 1.23D-09 XBig12= 1.42D-02 1.43D-02. 78 vectors produced by pass 4 Test12= 2.07D-14 1.23D-09 XBig12= 1.34D-04 1.40D-03. 78 vectors produced by pass 5 Test12= 2.07D-14 1.23D-09 XBig12= 1.35D-06 9.38D-05. 78 vectors produced by pass 6 Test12= 2.07D-14 1.23D-09 XBig12= 1.40D-08 1.38D-05. 51 vectors produced by pass 7 Test12= 2.07D-14 1.23D-09 XBig12= 1.36D-10 1.13D-06. 12 vectors produced by pass 8 Test12= 2.07D-14 1.23D-09 XBig12= 1.06D-12 8.67D-08. 3 vectors produced by pass 9 Test12= 2.07D-14 1.23D-09 XBig12= 7.96D-15 6.87D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-15 Solved reduced A of dimension 612 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5999 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 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. 7805 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1637624527. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 2.07D-14 1.23D-09 XBig12= 2.23D+02 7.30D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 2.07D-14 1.23D-09 XBig12= 1.80D+01 5.42D-01. 78 vectors produced by pass 2 Test12= 2.07D-14 1.23D-09 XBig12= 6.78D-01 1.75D-01. 78 vectors produced by pass 3 Test12= 2.07D-14 1.23D-09 XBig12= 1.43D-02 1.45D-02. 78 vectors produced by pass 4 Test12= 2.07D-14 1.23D-09 XBig12= 1.34D-04 1.41D-03. 78 vectors produced by pass 5 Test12= 2.07D-14 1.23D-09 XBig12= 1.36D-06 9.31D-05. 78 vectors produced by pass 6 Test12= 2.07D-14 1.23D-09 XBig12= 1.41D-08 1.36D-05. 51 vectors produced by pass 7 Test12= 2.07D-14 1.23D-09 XBig12= 1.36D-10 1.11D-06. 12 vectors produced by pass 8 Test12= 2.07D-14 1.23D-09 XBig12= 1.05D-12 8.47D-08. 3 vectors produced by pass 9 Test12= 2.07D-14 1.23D-09 XBig12= 7.93D-15 6.97D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 612 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5997 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 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. 7805 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1637624527. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 2.07D-14 1.23D-09 XBig12= 2.23D+02 7.30D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 2.07D-14 1.23D-09 XBig12= 1.80D+01 5.42D-01. 78 vectors produced by pass 2 Test12= 2.07D-14 1.23D-09 XBig12= 6.78D-01 1.75D-01. 78 vectors produced by pass 3 Test12= 2.07D-14 1.23D-09 XBig12= 1.43D-02 1.45D-02. 78 vectors produced by pass 4 Test12= 2.07D-14 1.23D-09 XBig12= 1.35D-04 1.41D-03. 78 vectors produced by pass 5 Test12= 2.07D-14 1.23D-09 XBig12= 1.36D-06 9.33D-05. 78 vectors produced by pass 6 Test12= 2.07D-14 1.23D-09 XBig12= 1.41D-08 1.36D-05. 51 vectors produced by pass 7 Test12= 2.07D-14 1.23D-09 XBig12= 1.37D-10 1.11D-06. 12 vectors produced by pass 8 Test12= 2.07D-14 1.23D-09 XBig12= 1.05D-12 8.45D-08. 3 vectors produced by pass 9 Test12= 2.07D-14 1.23D-09 XBig12= 7.94D-15 6.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 612 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -464.734207421601 -464.773397443223 -0.039190021622 -464.817850274334 -0.044452831111 -464.825472708276 -0.007622433942 -464.826527607575 -0.001054899299 -464.827164723629 -0.000637116054 -464.827391861582 -0.000227137953 -464.827498708879 -0.000106847297 -464.827567321167 -0.000068612289 -464.827591005169 -0.000023684001 -464.827593710770 -0.000002705601 -464.827594394124 -0.000000683355 -464.827594447643 -0.000000053519 -464.827594458542 -0.000000010899 -464.827594460194 -0.000000001652 -464.827594460526 -0.000000000333 -464.827594460555 -0.000000000028 -464.827594460580 -0.000000000025 -464.827594460572 0.000000000008 -464.827594461 19 0.5997 4.593577711360e+02 -2.444501822872e+03 8.353259001321e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094050 LenY= 3221031109 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. 0.5997 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 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. 7805 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1637624527. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 2.07D-14 1.23D-09 XBig12= 2.23D+02 7.30D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 2.07D-14 1.23D-09 XBig12= 1.80D+01 5.42D-01. 78 vectors produced by pass 2 Test12= 2.07D-14 1.23D-09 XBig12= 6.78D-01 1.75D-01. 78 vectors produced by pass 3 Test12= 2.07D-14 1.23D-09 XBig12= 1.43D-02 1.45D-02. 78 vectors produced by pass 4 Test12= 2.07D-14 1.23D-09 XBig12= 1.35D-04 1.41D-03. 78 vectors produced by pass 5 Test12= 2.07D-14 1.23D-09 XBig12= 1.36D-06 9.33D-05. 78 vectors produced by pass 6 Test12= 2.07D-14 1.23D-09 XBig12= 1.41D-08 1.36D-05. 51 vectors produced by pass 7 Test12= 2.07D-14 1.23D-09 XBig12= 1.37D-10 1.11D-06. 12 vectors produced by pass 8 Test12= 2.07D-14 1.23D-09 XBig12= 1.05D-12 8.45D-08. 3 vectors produced by pass 9 Test12= 2.07D-14 1.23D-09 XBig12= 7.94D-15 6.99D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 612 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.032 -14.611 108.586 11.246 -2.094 102.891 191.609 -17.106 128.666 13.255 -4.446 127.232 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 C C C C C C H C H C H H H H C C C H H C H H H H H H 13 13 13 13 13 13 1 13 1 13 1 1 1 1 13 13 13 1 1 13 1 1 1 1 1 1 0.24161 -0.03264 -0.03377 -0.26223 0.00001 0.01490 0.00071 0.01121 0.00073 -0.04234 -0.00098 -0.00211 -0.00184 -0.00540 0.01462 0.24862 0.08639 0.01361 0.01756 -0.02789 -0.00593 -0.00535 -0.00001 -0.00080 0.00054 0.00293 135.80939 -18.34655 -18.97962 -147.39621 0.00365 8.37251 1.58183 6.30142 1.62868 -23.80061 -2.18915 -4.70685 -4.11633 -12.05807 8.21503 139.74950 48.55718 30.41253 39.23472 -15.67720 -13.24406 -11.96450 -0.03029 -1.79243 1.19822 6.54568 48.46017 -6.54651 -6.77240 -52.59463 0.00130 2.98752 0.56444 2.24850 0.58116 -8.49265 -0.78114 -1.67952 -1.46881 -4.30262 2.93133 49.86610 17.32641 10.85195 13.99993 -5.59402 -4.72581 -4.26923 -0.01081 -0.63958 0.42755 2.33566 45.30114 -6.11975 -6.33092 -49.16608 0.00122 2.79277 0.52764 2.10193 0.54327 -7.93903 -0.73022 -1.57004 -1.37306 -4.02214 2.74024 46.61542 16.19693 10.14453 13.08730 -5.22935 -4.41774 -3.99093 -0.01011 -0.59789 0.39968 2.18340 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 0.321653 0.012356 0.015220 0.028101 0.011924 -0.013234 0.003080 -0.002844 0.000280 -0.006854 0.001885 -0.001729 0.003241 -0.005247 -0.175054 0.556327 -0.008984 0.007027 0.008760 -0.004291 -0.002010 0.001872 -0.008544 -0.002311 -0.004760 -0.003297 -0.132347 -0.005490 0.014183 0.185663 -0.002624 0.007887 -0.003394 0.026912 0.002526 0.012718 -0.000460 -0.000807 -0.005261 0.003079 0.081662 -0.273757 0.033118 -0.003599 -0.001716 0.006650 -0.034395 0.007355 0.006600 0.003419 0.002839 0.007157 -0.189306 -0.006866 -0.029402 -0.213764 -0.009300 0.005347 0.000314 -0.024069 -0.002806 -0.005864 -0.001425 0.002535 0.002021 0.002168 0.093392 -0.282570 -0.024134 -0.003428 -0.007045 -0.002359 0.036405 -0.009227 0.001945 -0.001108 0.001921 -0.003860 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 -0.110268 -0.012562 -0.011369 -0.211846 -0.003053 -0.041670 0.003781 -0.007845 -0.002538 -0.015047 -0.000371 -0.007547 0.005346 0.000930 0.069127 0.103505 -0.017363 0.005222 0.001274 0.007043 0.002485 -0.012133 -0.005810 -0.003109 0.001438 0.002692 0.036352 0.017460 0.015736 0.413349 0.003680 0.038834 0.001088 0.057449 -0.003786 0.028968 0.000191 -0.004481 0.003950 0.001160 -0.022144 0.011299 -0.008038 0.001207 -0.002523 -0.001113 0.014961 -0.012842 -0.003933 -0.002942 -0.001048 -0.000346 0.024446 0.020532 0.011712 0.259075 0.005742 0.016959 0.001886 -0.000841 0.001389 0.008761 0.000964 -0.004849 -0.006721 0.000865 0.004126 0.001571 0.013590 -0.005587 0.007671 -0.002836 -0.007746 0.033991 -0.004549 0.003361 -0.006809 -0.000997 -0.161 -0.4952 0.8537 0.1605 0.8404 0.5177 0.9738 -0.2204 0.0558 -0.2103 -0.1384 0.3487 -28.226 -18.565 46.791 -10.072 -6.625 16.696 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0.781432e+08 7.892891 18.174053 0.922624e+06 5.965025 13.734977 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1868 0.6716 -1.2659 1.4451 -69.6283 -72.0509 -72.6372 0.3638 -0.6488 1.6274 1.8105 -0.6121 -1.1984 0.3638 -0.6488 1.6274 12.5467 1.3455 -7.2057 0.1067 -1.6341 -0.2492 -3.4056 4.3559 -1.6827 -1.1239 -2275.2708 -412.0304 -314.7356 3.9390 -0.0674 -2.9352 4.2815 -3.0789 6.3328 -446.0544 -416.2681 -123.1146 4.0769 -2.6198 5.7175 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -464.8275945 0.599668 0. 0.068966 6.283E-9 1.192E-6 0.2203712 0.2301021 -464.5974924 -464.5965482 -464.6433112 C01 [X(C12H14)] 0.0853274 -0.3893876 0.4054175 0.3205869 -0.4751929 0.4056859 0.0809875 -0.1874046 0.08858 0.0753645 0.065683 -0.1055611 -0.0780217 0.0534579 0.0070769 -0.0120359 0.2769319 -0.0317732 -0.1513097 0.1426474 -0.114553 -0.0178512 0.0362026 -0.1175795 0.1569881 -0.1216815 0.0966072 -0.0155878 -0.1070685 0.2581284 0.4625525 0.3274458 -0.2383023 -0.375862 -0.2166091 0.0944315 0.3824862 0.1549867 -0.2071036 -0.0395395 -0.0183131 0.0212998 0.0818542 -0.0684411 0.0220889 -0.0744348 0.0201863 -0.0659708 -0.0108656 0.0090169 -0.0852276 -0.1336608 0.0841671 -0.1305875 -0.4411965 -0.06128 0.26459 0.0478041 -0.0687298 -0.0085355 0.0486506 -0.161487 -0.0761949 -0.0208844 -0.0560661 0.050775 -0.137614 0.0409965 -0.0183421 0.3705839 0.3422737 0.0058728 0.1965227 -0.068718 0.0798505 0.0228259 0.0001456 0.1162175 0.0237478 0.064712 -0.0072377 0.006484 -0.0411449 -0.1420592 -0.0766812 0.0308711 -0.0074736 -0.0509007 -0.0520522 -0.0288761 0.0401387 -0.0214672 -0.0565186 -0.0326256 0.0803818 -0.0832624 0.0710513 0.0132841 0.0687441 -0.0821863 0.0705709 0.0022842 0.0139761 0.004738 0.0933536 -0.0007691 0.0641234 -0.0176041 0.1566885 -0.0208513 -0.1529866 0.0580949 -0.0365806 -0.0053273 -0.1062536 -0.1703039 -0.0674909 -0.0121626 -0.0574569 0.050773 -0.2116375 -0.0516096 0.0021516 0.0272379 0.0760599 -0.000351 -0.0720934 -0.0089962 0.0766064 -0.5973186 0.3832849 -0.2689894 -0.2058291 0.0198525 -0.0907541 0.0291162 -0.0219936 0.0323966 0.0433028 -0.1459815 0.1806973 -0.3463319 -0.0276129 0.044491 -0.0816033 -0.0106046 0.1367912 0.1960815 0.0297623 -0.0121315 0.1338961 0.0925682 0.0029077 -0.07168 0.0120234 0.0906354 0.1449646 -0.0076541 0.0380495 0.0507418 -0.0014662 -0.0105518 0.0395673 -0.0288973 -0.0075074 0.1491608 0.0140534 0.0141494 0.0824433 -0.025906 0.0177781 -0.0486376 0.0284034 0.0003589 0.0786755 -0.0489298 -0.0516513 -0.1851185 0.0273756 0.0456069 0.0610347 0.0030361 0.1083937 -0.131323 -0.0498156 0.0250106 0.0097341 -0.0077874 0.0358902 0.0552527 0.0841455 -0.0830395 -0.2022869 -0.1019055 -0.0232532 -0.0101907 -0.0264618 -0.0415452 -0.0252198 -0.0763166 -0.0234828 0.0239103 -0.0965878 0.0209978 0.0224266 -0.0277061 0.0152946 0.0801623 0.0659682 0.0132288 0.0363265 0.0015603 -0.0408784 0.0238164 0.0327915 -0.0218238 -0.024498 -0.0547372 -0.1019041 0.0174261 0.0057722 -0.0122678 0.0508263 0.0142169 0.037386 -0.0902504 0.0691189 -0.103281 -0.0799239 0.0836109 0.0485321 0.1919664 -0.0134369 -0.0508886 0.0889268 -0.0811715 -0.0008443 209.4661664|17.5809727|109.4250062|-9.4838708|-0.7583914|102.617707 0.000000046 -0.000000031 0.000000244 0.000000242 -0.000000340 0.000001574 -0.000000003 0.000001836 -0.000000397 -0.000000231 -0.000000928 -0.000001164 0.000000197 0.000001501 0.000000860 -0.000000031 -0.000001330 0.000000047 0.000000470 -0.000000728 0.000002962 -0.000000280 0.000000857 -0.000001920 0.000000040 0.000003084 -0.000000475 -0.000000094 0.000000505 -0.000000609 0.000000386 0.000002517 0.000001709 -0.000000073 -0.000002570 0.000000155 -0.000000506 0.000001264 -0.000003301 -0.000000138 0.000000741 -0.000000992 0.000000131 -0.000000401 0.000000826 0.000000180 -0.000000726 0.000001249 -0.000000175 -0.000000089 -0.000001044 0.000000142 -0.000001765 0.000001255 0.000000329 0.000000660 0.000001806 -0.000000162 -0.000000879 -0.000000737 0.000000325 0.000000532 0.000001809 0.000000279 -0.000001892 0.000002081 -0.000000376 -0.000000732 -0.000002075 -0.000000170 0.000001357 -0.000001325 -0.000000286 -0.000002284 -0.000001151 -0.000000240 -0.000000159 -0.000001387 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;20;7;9;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2991,-.2468,-.0843;1.3706,-1.2837,-.5051;1.0549,.2147,1.1924;.9308,.7962,-.8785;2.1754,-.7861,.7443;2.0413,-.1687,-1.3687;1.1977,-2.3355,-.7702;1.7244,1.3342,.3381;.6438,.2884,2.2083;2.8361,.3223,-.1095;2.7165,-1.4461,1.4305;2.4604,-.2598,-2.3786;1.9034,2.3796,.6181;3.9079,.5533,-.1148;-1.5842,-.6092,-.055;-3.5192,-.8549,.0264;-2.068,.8193,.2602;-1.5364,-.9369,-1.0956;-1.3912,-1.3582,.7155;-3.5491,.6522,-.085;-3.7446,-1.2723,1.0149;-3.9056,-1.4712,-.7931;-1.5183,1.5814,-.3163;-1.9134,1.0293,1.3302;-3.7559,.9748,-1.1166;-4.2593,1.1706,.5781; Gaussian 16 GINC-N7012 ZW519 C-TS-cubene-fo_tight_redo ES64L-G16RevC.02 72 C1[X(C12H14)] 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;20;7;9;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2991,-.2468,-.0843;1.3706,-1.2837,-.5051;1.0549,.2147,1.1924;.9308,.7962,-.8785;2.1754,-.7861,.7443;2.0413,-.1687,-1.3687;1.1977,-2.3355,-.7702;1.7244,1.3342,.3381;.6438,.2884,2.2083;2.8361,.3223,-.1095;2.7165,-1.4461,1.4305;2.4604,-.2598,-2.3786;1.9034,2.3796,.6181;3.9079,.5533,-.1148;-1.5842,-.6092,-.055;-3.5192,-.8549,.0264;-2.068,.8193,.2602;-1.5364,-.9369,-1.0956;-1.3912,-1.3582,.7155;-3.5491,.6522,-.085;-3.7446,-1.2723,1.0149;-3.9056,-1.4712,-.7931;-1.5183,1.5814,-.3163;-1.9134,1.0293,1.3302;-3.7559,.9748,-1.1166;-4.2593,1.1706,.5781; C-TS-cubene-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 12 12 12 12 12 12 1 12 1 12 1 1 1 1 12 12 12 1 1 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 0 1 0 1 1 1 1 0 0 0 1 1 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Structure from the checkpoint file: "/work/9492036.1.houk_pod_xgold.q/Gau-7698.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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 8 8 10 15 15 15 16 16 16 17 17 17 20 20 2 3 4 15 5 6 7 5 8 9 6 8 10 11 10 12 10 13 14 17 18 19 20 21 22 20 23 24 25 26 1.5493 1.5538 1.4552 1.9181 1.5673 1.5617 1.0984 1.5677 1.5592 1.0984 1.5507 1.549 1.5473 1.0951 1.568 1.0972 1.5685 1.097 1.0964 1.5408 1.092 1.0918 1.5115 1.0964 1.0958 1.53 1.1024 1.1012 1.1005 1.1013 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 5 5 6 1 1 1 5 5 8 1 1 6 2 2 2 3 3 10 2 2 2 4 4 10 3 3 3 4 4 10 5 5 5 6 6 8 1 1 1 17 17 18 20 20 21 15 15 15 20 20 23 16 16 16 17 17 25 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 3 4 15 4 15 15 5 6 7 6 7 7 5 8 9 8 9 9 6 8 8 3 10 11 10 11 11 4 10 12 10 12 12 4 10 13 10 13 13 6 8 14 8 14 14 17 18 19 18 19 19 21 22 22 20 23 24 23 24 24 17 25 26 25 26 26 94.9055 91.79 123.8299 91.3948 121.4157 124.7504 85.7632 88.2438 126.6959 89.6319 125.2601 128.159 85.5993 88.3923 126.7096 89.706 125.0782 128.2619 92.1469 92.4488 95.5964 93.6402 90.3929 124.1857 90.3215 123.9713 124.5084 87.8147 89.8384 127.861 85.0821 128.0448 124.856 87.7632 89.8564 127.9123 85.1226 127.9596 124.8848 90.136 90.1147 124.8181 94.1211 123.8936 123.9433 97.8275 89.9503 88.0983 119.1406 123.169 117.3185 116.232 119.9123 112.8094 99.0032 112.1731 109.3623 116.1132 112.0833 107.8348 94.193 111.4173 115.9565 111.1891 115.9095 107.7756 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 3 3 3 4 4 4 15 15 15 2 2 2 4 4 4 15 15 15 2 2 3 3 15 15 2 2 2 3 3 3 4 4 4 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 8 8 8 9 9 9 1 1 1 5 5 5 9 9 9 1 1 1 8 8 8 1 1 1 6 6 6 2 2 2 3 3 3 11 11 11 2 2 2 4 4 4 12 12 12 3 3 3 4 4 4 13 13 13 1 1 1 18 18 18 19 19 19 21 21 21 22 22 22 15 15 15 23 23 23 24 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 15 15 15 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 5 6 7 5 6 7 5 6 7 5 8 9 5 8 9 5 8 9 6 8 6 8 6 8 17 18 19 17 18 19 17 18 19 3 10 11 3 10 11 3 10 11 4 10 12 4 10 12 4 10 12 2 10 11 2 10 11 2 10 11 4 10 13 4 10 13 4 10 13 2 10 12 2 10 12 3 10 13 3 10 13 6 8 14 6 8 14 6 8 14 5 8 14 5 8 14 5 8 14 5 6 14 5 6 14 5 6 14 20 23 24 20 23 24 20 23 24 17 25 26 17 25 26 16 25 26 16 25 26 16 25 26 -2.3105 -92.0714 129.5053 89.2439 -0.517 -138.9403 -135.7278 134.5113 -3.912 2.3104 92.1392 -129.1117 -89.6065 0.2223 138.9713 137.3164 -132.8549 5.8942 0.5208 -95.177 95.474 -0.2238 -133.8735 130.4287 -173.3303 -53.8967 63.44 64.6665 -175.8998 -58.5631 -52.6195 66.8142 -175.8491 2.2861 -88.061 138.346 90.5524 0.2052 -133.3877 -130.6717 138.9811 5.3882 0.4853 85.57 -138.2346 -85.2871 -0.2025 135.993 137.8974 -137.0179 -0.8225 -2.2801 88.1341 -138.4795 -90.6903 -0.2761 133.1104 130.4498 -139.136 -5.7495 -0.2089 -85.3334 138.3662 85.3968 0.2724 -136.0281 -137.8941 136.9814 0.6809 -0.5168 -90.5426 138.077 92.1561 2.1303 -129.2501 0.2232 90.27 -138.3193 -92.1763 -2.1295 129.2812 -0.2044 93.917 -133.1195 -93.8469 0.2745 133.2379 133.156 -132.7226 0.2409 0.2051 -89.9197 133.7921 88.0256 -2.0992 -138.3874 -138.0377 131.8375 -4.4507 -0.276 89.8687 -133.8751 -88.0433 2.1014 138.3576 138.0822 -131.7732 4.4831 165.2857 42.2066 -77.3825 70.9477 -52.1315 -171.7206 -101.8576 135.0632 15.4741 90.3081 -154.98 -31.2233 -128.2404 -13.5285 110.2282 19.7689 -95.1356 141.3375 139.982 25.0775 -98.4494 -95.4789 149.6167 26.0897 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.55201 0.00089 0.00164 0.00925 0.01015 0.01102 0.01268 0.01339 0.01399 0.01559 0.01877 0.01959 0.02095 0.02221 0.02336 0.02508 0.02810 0.02909 0.02996 0.03151 0.03907 0.04164 0.04486 0.04523 0.04595 0.05037 0.05086 0.05589 0.05598 0.05793 0.05851 0.06212 0.07198 0.07472 0.07755 0.07872 0.10292 0.10321 0.10484 0.11536 0.11638 0.13403 0.13644 0.13936 0.14536 0.14794 0.16100 0.16171 0.17227 0.18046 0.21521 0.23334 0.24255 0.26408 0.27903 0.29587 0.32776 0.33678 0.33770 0.34148 0.34413 0.34560 0.34640 0.34939 0.34959 0.35126 0.35364 0.35440 0.35486 0.35942 0.36232 0.40624 R4 A61 A55 R26 A63 1 -0.46690 0.46315 0.41609 0.18634 -0.18542 A56 D117 R3 A65 D113 Angle between quadratic step and forces= 80.04 degrees. 1 2 0.00000149 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 2.92782 2.93622 2.74991 3.62462 2.96185 2.95126 2.07561 2.96260 2.94649 2.07573 2.93031 2.92710 2.92389 2.06950 2.96309 2.07338 2.96400 2.07309 2.07189 2.91177 2.06353 2.06319 2.85632 2.07197 2.07075 2.89131 2.08327 2.08100 2.07962 2.08110 1.65641 1.60204 2.16124 1.59514 2.11910 2.17730 1.49685 1.54014 2.21126 1.56437 2.18620 2.23680 1.49399 1.54274 2.21150 1.56567 2.18303 2.23859 1.60827 1.61354 1.66847 1.63433 1.57765 2.16745 1.57641 2.16371 2.17308 1.53266 1.56798 2.23160 1.48496 2.23480 2.17915 1.53176 1.56829 2.23249 1.48567 2.23332 2.17965 1.57317 1.57280 2.17849 1.64272 2.16235 2.16322 1.70741 1.56993 1.53761 2.07940 2.14970 2.04759 2.02863 2.09286 1.96890 1.72793 1.95779 1.90873 2.02656 1.95622 1.88207 1.64398 1.94460 2.02382 1.94062 2.02300 1.88104 -0.04033 -1.60695 2.26029 1.55760 -0.00902 -2.42497 -2.36890 2.34766 -0.06828 0.04032 1.60813 -2.25342 -1.56393 0.00388 2.42551 2.39662 -2.31875 0.10287 0.00909 -1.66115 1.66634 -0.00391 -2.33653 2.27641 -3.02518 -0.94067 1.10724 1.12864 -3.07003 -1.02212 -0.91838 1.16613 -3.06915 0.03990 -1.53695 2.41459 1.58044 0.00358 -2.32806 -2.28065 2.42568 0.09404 0.00847 1.49348 -2.41265 -1.48854 -0.00353 2.37353 2.40676 -2.39141 -0.01435 -0.03980 1.53823 -2.41692 -1.58284 -0.00482 2.32321 2.27678 -2.42838 -0.10035 -0.00365 -1.48935 2.41494 1.49046 0.00475 -2.37414 -2.40671 2.39078 0.01188 -0.00902 -1.58027 2.40990 1.60843 0.03718 -2.25584 0.00390 1.57551 -2.41413 -1.60878 -0.03717 2.25638 -0.00357 1.63916 -2.32337 -1.63794 0.00479 2.32544 2.32401 -2.31645 0.00420 0.00358 -1.56940 2.33511 1.53634 -0.03664 -2.41532 -2.40921 2.30100 -0.07768 -0.00482 1.56850 -2.33656 -1.53665 0.03668 2.41480 2.40999 -2.29988 0.07824 2.88478 0.73664 -1.35058 1.23827 -0.90987 -2.99709 -1.77775 2.35730 0.27007 1.57617 -2.70491 -0.54495 -2.23822 -0.23612 1.92385 0.34503 -1.66043 2.46680 2.44315 0.43769 -1.71827 -1.66642 2.61130 0.45535 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -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 2.92782 2.93622 2.74991 3.62462 2.96185 2.95126 2.07561 2.96260 2.94649 2.07573 2.93031 2.92710 2.92389 2.06950 2.96309 2.07338 2.96400 2.07309 2.07189 2.91177 2.06353 2.06319 2.85632 2.07197 2.07075 2.89131 2.08327 2.08100 2.07962 2.08110 1.65641 1.60204 2.16124 1.59514 2.11910 2.17730 1.49685 1.54014 2.21126 1.56437 2.18620 2.23680 1.49399 1.54274 2.21150 1.56567 2.18303 2.23859 1.60827 1.61354 1.66847 1.63433 1.57765 2.16745 1.57641 2.16371 2.17308 1.53266 1.56798 2.23160 1.48496 2.23480 2.17915 1.53176 1.56829 2.23249 1.48567 2.23332 2.17965 1.57317 1.57280 2.17849 1.64272 2.16235 2.16322 1.70741 1.56993 1.53761 2.07940 2.14970 2.04759 2.02863 2.09286 1.96890 1.72793 1.95779 1.90873 2.02656 1.95622 1.88207 1.64398 1.94460 2.02382 1.94062 2.02300 1.88104 -0.04033 -1.60695 2.26029 1.55760 -0.00902 -2.42497 -2.36890 2.34767 -0.06828 0.04032 1.60813 -2.25342 -1.56393 0.00388 2.42551 2.39662 -2.31876 0.10287 0.00909 -1.66115 1.66634 -0.00391 -2.33653 2.27641 -3.02519 -0.94068 1.10724 1.12864 -3.07003 -1.02212 -0.91838 1.16613 -3.06915 0.03990 -1.53695 2.41459 1.58044 0.00358 -2.32806 -2.28065 2.42568 0.09404 0.00847 1.49348 -2.41265 -1.48854 -0.00353 2.37353 2.40676 -2.39141 -0.01435 -0.03980 1.53823 -2.41692 -1.58284 -0.00482 2.32321 2.27678 -2.42838 -0.10035 -0.00365 -1.48935 2.41495 1.49046 0.00475 -2.37414 -2.40671 2.39078 0.01188 -0.00902 -1.58027 2.40990 1.60843 0.03718 -2.25584 0.00390 1.57551 -2.41413 -1.60878 -0.03717 2.25638 -0.00357 1.63916 -2.32337 -1.63794 0.00479 2.32544 2.32401 -2.31645 0.00420 0.00358 -1.56940 2.33511 1.53634 -0.03664 -2.41532 -2.40921 2.30100 -0.07768 -0.00482 1.56850 -2.33656 -1.53665 0.03668 2.41480 2.40999 -2.29988 0.07824 2.88478 0.73665 -1.35058 1.23827 -0.90986 -2.99709 -1.77775 2.35730 0.27008 1.57618 -2.70491 -0.54495 -2.23822 -0.23611 1.92385 0.34503 -1.66043 2.46680 2.44314 0.43768 -1.71827 -1.66642 2.61130 0.45535 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000010 0.000001 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.205057e-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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 8 8 10 15 15 15 16 16 16 17 17 17 20 20 2 3 4 15 5 6 7 5 8 9 6 8 10 11 10 12 10 13 14 17 18 19 20 21 22 20 23 24 25 26 1.5493 1.5538 1.4552 1.9181 1.5673 1.5617 1.0984 1.5677 1.5592 1.0984 1.5507 1.549 1.5473 1.0951 1.568 1.0972 1.5685 1.097 1.0964 1.5408 1.092 1.0918 1.5115 1.0964 1.0958 1.53 1.1024 1.1012 1.1005 1.1013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 5 5 6 1 1 1 5 5 8 1 1 6 2 2 2 3 3 10 2 2 2 4 4 10 3 3 3 4 4 10 5 5 5 6 6 8 1 1 1 17 17 18 20 20 21 15 15 15 20 20 23 16 16 16 17 17 25 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 3 4 15 4 15 15 5 6 7 6 7 7 5 8 9 8 9 9 6 8 8 3 10 11 10 11 11 4 10 12 10 12 12 4 10 13 10 13 13 6 8 14 8 14 14 17 18 19 18 19 19 21 22 22 20 23 24 23 24 24 17 25 26 25 26 26 94.9055 91.79 123.8299 91.3948 121.4157 124.7504 85.7632 88.2438 126.6959 89.6319 125.2601 128.159 85.5993 88.3923 126.7096 89.706 125.0782 128.2619 92.1469 92.4488 95.5964 93.6402 90.3929 124.1857 90.3215 123.9713 124.5084 87.8147 89.8384 127.861 85.0821 128.0448 124.856 87.7632 89.8564 127.9123 85.1226 127.9596 124.8848 90.136 90.1147 124.8181 94.1211 123.8936 123.9433 97.8275 89.9503 88.0983 119.1406 123.169 117.3185 116.232 119.9123 112.8094 99.0032 112.1731 109.3623 116.1132 112.0833 107.8348 94.193 111.4173 115.9565 111.1891 115.9095 107.7756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 3 3 3 4 4 4 15 15 15 2 2 2 4 4 4 15 15 15 2 2 3 3 15 15 2 2 2 3 3 3 4 4 4 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 8 8 8 9 9 9 1 1 1 5 5 5 9 9 9 1 1 1 8 8 8 1 1 1 6 6 6 2 2 2 3 3 3 11 11 11 2 2 2 4 4 4 12 12 12 3 3 3 4 4 4 13 13 13 1 1 1 18 18 18 19 19 19 21 21 21 22 22 22 15 15 15 23 23 23 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 15 15 15 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 5 6 7 5 6 7 5 6 7 5 8 9 5 8 9 5 8 9 6 8 6 8 6 8 17 18 19 17 18 19 17 18 19 3 10 11 3 10 11 3 10 11 4 10 12 4 10 12 4 10 12 2 10 11 2 10 11 2 10 11 4 10 13 4 10 13 4 10 13 2 10 12 2 10 12 3 10 13 3 10 13 6 8 14 6 8 14 6 8 14 5 8 14 5 8 14 5 8 14 5 6 14 5 6 14 5 6 14 20 23 24 20 23 24 20 23 24 17 25 26 17 25 26 16 25 26 16 25 26 16 25 -2.3105 -92.0714 129.5053 89.2439 -0.517 -138.9403 -135.7278 134.5113 -3.912 2.3104 92.1392 -129.1117 -89.6065 0.2223 138.9713 137.3164 -132.8549 5.8942 0.5208 -95.177 95.474 -0.2238 -133.8735 130.4287 -173.3303 -53.8967 63.44 64.6665 -175.8998 -58.5631 -52.6195 66.8142 -175.8491 2.2861 -88.061 138.346 90.5524 0.2052 -133.3877 -130.6717 138.9811 5.3882 0.4853 85.57 -138.2346 -85.2871 -0.2025 135.993 137.8974 -137.0179 -0.8225 -2.2801 88.1341 -138.4795 -90.6903 -0.2761 133.1104 130.4498 -139.136 -5.7495 -0.2089 -85.3334 138.3662 85.3968 0.2724 -136.0281 -137.8941 136.9814 0.6809 -0.5168 -90.5426 138.077 92.1561 2.1303 -129.2501 0.2232 90.27 -138.3193 -92.1763 -2.1295 129.2812 -0.2044 93.917 -133.1195 -93.8469 0.2745 133.2379 133.156 -132.7226 0.2409 0.2051 -89.9197 133.7921 88.0256 -2.0992 -138.3874 -138.0377 131.8375 -4.4507 -0.276 89.8687 -133.8751 -88.0433 2.1014 138.3576 138.0822 -131.7732 4.4831 165.2857 42.2066 -77.3825 70.9477 -52.1315 -171.7206 -101.8576 135.0632 15.4741 90.3081 -154.98 -31.2233 -128.2404 -13.5285 110.2282 19.7689 -95.1356 141.3375 139.982 25.0775 -98.4494 -95.4789 149.6167 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 250 A 238 A 238 398 250 43 43 685.0089383443 26 26 26 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 -0.0183812008 0.000000 1.549337 0.000000 1.553781 2.286131 0.000000 1.455188 2.158441 2.154503 0.000000 2.120899 1.567346 1.567738 2.585750 0.000000 2.165909 1.561739 2.771117 1.550653 2.205483 0.000000 2.375006 1.098364 3.221126 3.144912 2.377100 2.401060 0.000000 2.170125 2.773017 1.559214 1.548954 2.205417 2.296138 3.869411 0.000000 2.379326 3.219060 1.098428 3.141358 2.375636 3.867415 4.007876 2.399766 0.000000 2.600246 2.209941 2.208853 2.108617 1.547257 1.568001 3.191434 1.568483 3.190536 0.000000 3.094710 2.363211 2.361321 3.680790 1.095135 3.150193 2.818040 3.147637 2.812410 2.348028 0.000000 3.152061 2.397119 3.866826 2.388588 3.179740 1.097186 2.913782 3.234642 4.963881 2.372531 3.997798 0.000000 3.156844 3.868584 2.395139 2.386040 3.179873 3.234273 4.965707 1.097034 2.913520 2.373149 3.994659 4.032015 0.000000 3.696608 3.156764 3.156368 3.083123 2.352299 2.361800 4.015002 2.362769 4.015116 1.096399 2.793699 2.807367 2.809016 0.000000 1.918068 3.064039 3.033166 2.996411 3.847768 3.881253 3.351178 3.857238 3.300356 4.517782 4.626426 4.677643 4.642243 5.614149 0.000000 3.868002 4.937277 4.840101 4.831919 5.740166 5.773785 5.007602 5.690751 4.837184 6.464909 6.419193 6.472616 6.341748 7.560788 1.952243 0.000000 2.618814 4.102708 3.314667 3.207758 4.562691 4.529418 4.656091 3.827940 3.380870 4.943074 5.421549 5.351122 4.281927 5.993555 1.540841 2.227950 0.000000 2.206300 2.986509 3.643605 3.022847 4.145543 3.669376 3.088183 4.224430 4.143665 4.655845 4.972705 4.251951 5.076290 5.729138 1.091974 2.279779 2.281503 0.000000 2.175318 3.020424 2.947053 3.545970 3.612366 4.188211 3.140822 4.135017 3.013447 4.623345 4.170438 5.061161 4.983563 5.694205 1.091791 2.292763 2.325291 1.865130 0.000000 3.951806 5.303562 4.797982 4.551897 5.960464 5.794330 5.650484 5.334230 4.792923 6.393822 6.779262 6.496691 5.762726 7.457759 2.335165 1.511499 1.530018 2.756398 3.056040 0.000000 4.314099 5.336295 5.027787 5.451881 5.946178 6.354255 5.361296 6.096061 4.808133 6.863940 6.476868 7.144515 6.737580 7.947989 2.500367 1.096438 2.784879 3.072972 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3.274842 2.225880 2.241927 3.828456 3.826181 1.101268 2.534435 2.997391 2.912305 2.467509 1.778718 0.000000 C12H14 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 0 144.1284 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;20;7;9;11;12;13;14;18;19;21;22;23;24;25;26/rA:26nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0H0H0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2868,.2544,-.0138;1.3634,1.3644,.0822;1.0133,-.5386,-1.1353;.9428,-.5346,1.018;2.1397,.5439,-1.0044;2.0604,.5249,1.1996;1.1921,2.449,.0555;1.7088,-1.3849,-.0257;.5776,-.885,-2.0823;2.8264,-.2919,.1019;2.6606,.9912,-1.8576;2.5039,.8863,2.1358;1.8858,-2.4675,-.0152;3.8991,-.515,.143;-1.5983,.5992,-.0936;-3.5359,.8176,-.1905;-2.0829,-.8602,.0037;-1.5264,1.1975,.8171;-1.4278,1.11,-1.0434;-3.5559,-.6023,.3274;-3.7875,.9509,-1.2493;-3.9049,1.6344,.4399;-1.5157,-1.4379,.7519;-1.9537,-1.3536,-.9723;-3.7357,-.6317,1.4126;-4.2797,-1.28,-.1519; 2.6234426 0.5925547 0.5692288 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= 250 250 250 250 250 MxSgAt= 26 MxSgA2= 26. 1 open 1 1 1 -464.827594460569 -464.827594461 1 0.5997 4.593577713845e+02 -2.444501823245e+03 8.353259002565e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221094050 LenY= 3221031109 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. 0.5997 Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111 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. 7805 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1637624527. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 2.07D-14 1.23D-09 XBig12= 2.23D+02 7.30D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 2.07D-14 1.23D-09 XBig12= 1.80D+01 5.42D-01. 78 vectors produced by pass 2 Test12= 2.07D-14 1.23D-09 XBig12= 6.78D-01 1.75D-01. 78 vectors produced by pass 3 Test12= 2.07D-14 1.23D-09 XBig12= 1.43D-02 1.45D-02. 78 vectors produced by pass 4 Test12= 2.07D-14 1.23D-09 XBig12= 1.35D-04 1.41D-03. 78 vectors produced by pass 5 Test12= 2.07D-14 1.23D-09 XBig12= 1.36D-06 9.33D-05. 78 vectors produced by pass 6 Test12= 2.07D-14 1.23D-09 XBig12= 1.41D-08 1.36D-05. 51 vectors produced by pass 7 Test12= 2.07D-14 1.23D-09 XBig12= 1.37D-10 1.11D-06. 12 vectors produced by pass 8 Test12= 2.07D-14 1.23D-09 XBig12= 1.05D-12 8.45D-08. 3 vectors produced by pass 9 Test12= 2.07D-14 1.23D-09 XBig12= 7.94D-15 6.99D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 612 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 140.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.032 -14.611 108.586 11.246 -2.094 102.891 191.609 -17.106 128.666 13.255 -4.446 127.232 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 C C C C C C H C H C H H H H C C C H H C H H H H H H 13 13 13 13 13 13 1 13 1 13 1 1 1 1 13 13 13 1 1 13 1 1 1 1 1 1 0.24161 -0.03264 -0.03377 -0.26223 0.00001 0.01490 0.00071 0.01121 0.00073 -0.04234 -0.00098 -0.00211 -0.00184 -0.00540 0.01461 0.24862 0.08639 0.01361 0.01756 -0.02789 -0.00593 -0.00535 -0.00001 -0.00080 0.00054 0.00293 135.80940 -18.34655 -18.97962 -147.39607 0.00364 8.37247 1.58183 6.30138 1.62869 -23.80062 -2.18916 -4.70684 -4.11632 -12.05808 8.21501 139.74956 48.55721 30.41253 39.23473 -15.67722 -13.24408 -11.96451 -0.03031 -1.79244 1.19822 6.54569 48.46017 -6.54651 -6.77240 -52.59458 0.00130 2.98751 0.56444 2.24849 0.58116 -8.49265 -0.78115 -1.67952 -1.46881 -4.30262 2.93132 49.86612 17.32642 10.85195 13.99993 -5.59402 -4.72582 -4.26923 -0.01081 -0.63959 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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) 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