Gaussian 16 GINC-N7012 ZW519 ABO_L-TS ES64L-G16RevC.02 5-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 37 37 56 56 320 (5D, 7F) def2SVP 105 105 105 105 105 105 105 105 105 105 105 105 105 105 105 105 105 105 105 105 105 105 C1[X(C15H22)] C1[X(C15H22)] C1[X(C15H22)] C1[X(C15H22)] C1[X(C15H22)] C1[X(C15H22)] C1[X(C15H22)] C1[X(C15H22)] C1[X(C15H22)] C1[X(C15H22)] C1[X(C15H22)] C1[X(C15H22)] C1[X(C15H22)] C1[X(C15H22)] C1[X(C15H22)] C1[X(C15H22)] C1[X(C15H22)] C1[X(C15H22)] C1[X(C15H22)] C1[X(C15H22)] C1[X(C15H22)] C1[X(C15H22)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,gdiis,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 180.16049999999996 0 1 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;24;25;4;5;6;7;9;10;12;13;14;17;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5502,.0914,.0172;-.3518,-2.3469,.28;.412,-1.0848,-.4333;-.7015,.9013,-.6653;-.2622,.5342,.9477;.436,-1.2891,-1.4833;1.4077,-.8595,-.113;-1.0851,-1.6712,1.4218;-1.8014,-2.2496,1.9667;-.5122,-1.1725,2.1755;-1.73,-2.7448,-.5047;-2.2399,-3.4123,.1581;-1.6629,-3.2109,-1.4655;.2996,-3.1783,.452;-1.5467,-.8842,.2699;-2.4431,-1.3447,-.5598;-2.3247,-.8179,-1.4835;-5.2143,-1.0217,-1.4992;-4.6563,-1.3464,-.1126;-4.8306,-2.7823,.3843;-6.4092,-2.8324,.1514;-4.7191,-.2363,.9379;-6.1263,-.6816,1.5453;-6.5699,-1.3464,.2764;-6.6389,-.5255,-.977;-5.27,-1.9301,-2.0618;-4.7375,-.2838,-2.1098;-4.3326,-3.5869,-.1151;-4.5602,-2.8165,1.4189;-6.6626,-3.1185,-.8482;-6.9132,-3.4988,.8197;-4.7622,.7054,.4316;-3.9659,-.1713,1.6953;-6.6813,.1315,1.9644;-6.0221,-1.4303,2.3025;-6.6334,.5095,-.7063;-7.4237,-.6728,-1.689; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9765648.1.houk_pod_xgold.q/Gau-22319.inp" -scrdir="/work/9765648.1.houk_pod_xgold.q/" nproc=12 mem=24GB chk=ABO_L-TS.chk #p opt=(calcall,ts,noeigen,gdiis,tight) freq uwb97xd guess=(mix,always 1/5=1,7=10,10=4,11=1,18=20,19=11,26=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=20,19=11,26=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=20,19=11,26=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 ABO_L-TS 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 12 12 12 1 1 1 1 12 1 1 12 1 1 1 12 12 1 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 1 1 1 0 1 1 0 1 1 1 0 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 2 2 2 3 3 8 8 8 11 11 11 12 15 16 16 18 18 18 18 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 25 25 3 4 5 15 3 8 11 14 6 7 9 10 15 12 13 16 28 16 17 19 19 25 26 27 20 22 21 28 29 24 30 31 23 32 33 24 34 35 25 36 37 1.585 1.0699 1.07 1.4172 1.6387 1.5158 1.635 1.0701 1.07 1.07 1.0699 1.07 1.4695 1.0699 1.07 1.5722 2.1177 1.3054 1.0699 2.258 1.5295 1.5963 1.0699 1.0699 1.5294 1.5297 1.5965 1.07 1.0699 1.4999 1.0701 1.0699 1.5961 1.07 1.0701 1.4996 1.0699 1.0699 1.4999 1.0699 1.0699 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 3 3 3 4 4 5 3 3 3 8 8 11 1 1 1 2 2 6 2 2 2 9 9 10 2 2 2 12 12 13 11 1 1 8 11 11 11 15 15 17 19 19 19 25 25 26 16 16 16 18 18 20 19 19 19 21 21 28 20 20 20 24 24 30 19 19 19 23 23 32 22 22 22 24 24 34 21 21 23 18 18 18 24 24 36 12 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 12 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 28 4 5 15 5 15 15 8 11 14 11 14 14 2 6 7 6 7 7 9 10 15 10 15 15 12 13 16 13 16 16 28 8 16 16 15 17 19 17 19 19 25 26 27 26 27 27 18 20 22 20 22 22 21 28 29 28 29 29 24 30 31 30 31 31 23 32 33 32 33 33 24 34 35 34 35 35 23 25 25 24 36 37 36 37 37 20 117.7893 113.0087 88.0901 106.2354 122.3712 108.6109 102.123 111.8019 112.6189 93.57 121.313 113.6517 99.4888 115.7377 108.8867 106.8914 117.7512 108.243 117.8119 118.6436 78.4785 104.5729 118.5861 118.0799 104.8468 118.9593 100.5104 108.3248 111.1647 112.6307 116.2654 106.7131 127.7614 121.6665 88.8782 114.7443 115.9126 107.4009 123.1935 106.2463 95.4495 108.3873 120.0786 112.9216 111.713 107.9834 100.2454 100.18 100.12 116.8888 116.9746 116.9701 95.4386 120.0901 108.3851 111.623 112.9567 108.0356 93.5907 112.2567 113.2162 108.5062 120.9661 107.7843 95.4539 108.3818 120.0832 112.9651 111.6015 108.0444 93.5825 113.2249 112.255 120.9885 108.5075 107.7639 118.5585 118.52 118.5622 93.5668 112.2696 113.2154 108.5274 120.9646 107.7776 109.7359 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 4 4 4 5 5 5 15 15 15 3 3 4 4 5 5 8 8 8 11 11 11 14 14 14 3 3 3 11 11 11 14 14 14 3 3 3 8 8 8 14 14 14 2 2 9 9 10 10 2 13 16 2 2 2 12 12 12 13 13 13 11 1 1 1 8 8 8 11 11 11 15 15 15 17 17 17 25 25 25 26 26 26 27 27 27 19 19 19 26 26 26 27 27 27 16 16 16 18 18 18 22 22 22 16 16 16 18 18 18 20 20 20 19 19 19 28 28 28 29 29 29 19 21 29 20 20 30 30 31 31 19 19 19 32 32 32 33 33 33 22 22 34 34 35 35 21 21 21 23 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 3 3 3 3 3 3 3 3 3 15 15 15 15 15 15 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 12 12 12 16 16 16 16 16 16 16 16 16 28 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 25 25 25 25 25 25 25 25 25 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 21 28 28 28 24 24 24 24 24 24 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 2 6 7 2 6 7 2 6 7 8 16 8 16 8 16 1 6 7 1 6 7 1 6 7 9 10 15 9 10 15 9 10 15 12 13 16 12 13 16 12 13 16 1 16 1 16 1 16 28 28 28 15 17 19 15 17 19 15 17 19 20 11 17 19 11 17 19 18 20 22 18 20 22 18 20 22 16 20 22 16 20 22 16 20 22 24 36 37 24 36 37 24 36 37 21 28 29 21 28 29 21 28 29 23 32 33 23 32 33 23 32 33 24 30 31 24 30 31 24 30 31 12 12 12 23 25 23 25 23 25 24 34 35 24 34 35 24 34 35 21 25 21 25 21 25 18 36 37 18 36 37 -145.3702 -31.3155 90.8406 90.0787 -155.8666 -33.7105 -19.3575 94.6973 -143.1466 68.1838 -89.6237 -169.7315 32.4611 -45.4844 156.7082 -25.1148 -145.8373 92.1939 73.7741 -46.9485 -168.9172 -156.8246 82.4529 -39.5159 170.2259 -62.0205 53.8303 57.0216 -175.2248 -59.374 -63.5384 64.2152 -179.934 -167.7694 71.003 -52.3606 -63.1981 175.5744 52.2108 63.3716 -57.8559 178.7805 -83.2639 76.1969 161.1928 -39.3464 33.2065 -167.3327 157.6207 -74.3935 49.8628 -10.6398 98.043 -137.4572 99.9263 -151.391 -26.8911 -138.2926 -29.6098 94.89 -82.6757 113.2773 -2.3548 -126.0921 -41.5691 -157.2013 79.0615 -110.4023 9.5578 129.5652 142.6295 -97.4104 22.597 18.3746 138.3346 -101.6579 -160.3201 92.6404 -53.3215 83.3204 -23.719 -169.681 -41.3258 -148.3652 65.6728 -25.5414 86.1473 -151.5327 87.0638 -161.2476 -38.9275 -150.985 -39.2963 83.0237 -160.4942 -41.6136 83.1133 -53.4163 65.4643 -169.8087 92.5471 -148.5723 -23.8453 -160.3759 83.2171 -41.5137 92.552 -23.855 -148.5859 -53.382 -169.7891 65.4801 -25.4939 86.1795 -151.5009 -150.9087 -39.2354 83.0843 87.1131 -161.2135 -38.8939 67.0585 177.3943 -57.8339 -58.3624 97.8843 -173.2727 -17.0261 61.5243 -142.2291 -25.5163 -151.5478 86.1542 87.097 -38.9345 -161.2324 -150.9232 83.0453 -39.2526 97.8948 -58.3417 -142.2045 61.559 -17.0108 -173.2473 -58.3214 -173.241 61.5462 97.9244 -16.9952 -142.208 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 335 A 320 A 529 335 1054.6042068098 37 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 21 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.10501 0.00054 0.00160 0.00402 0.00431 0.00517 0.00596 0.01209 0.01674 0.01770 0.02011 0.02084 0.02145 0.02196 0.02333 0.02542 0.02616 0.02813 0.03040 0.03186 0.03279 0.03522 0.03782 0.03846 0.03894 0.03932 0.04023 0.04064 0.04156 0.04237 0.04404 0.04463 0.04492 0.04519 0.04664 0.04894 0.04987 0.05274 0.05370 0.05517 0.05639 0.05865 0.05934 0.05941 0.06062 0.06131 0.06198 0.06290 0.06531 0.06726 0.07300 0.07345 0.07498 0.07547 0.07734 0.07958 0.08188 0.08584 0.09599 0.09851 0.10455 0.11210 0.11526 0.15549 0.17473 0.18799 0.19551 0.19772 0.20167 0.20503 0.21798 0.21936 0.22480 0.22543 0.22794 0.23536 0.25164 0.25752 0.28377 0.28425 0.29081 0.30513 0.31157 0.32887 0.33526 0.33596 0.33733 0.33754 0.33778 0.33829 0.33837 0.33885 0.33936 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-0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 2.99043 2.07773 2.08114 2.86934 2.95082 2.90438 2.93881 2.08253 2.08151 2.08028 2.07562 2.08041 2.88936 2.08815 2.08102 2.90610 6.63550 2.67610 2.07201 4.04901 2.91841 2.92465 2.08255 2.08423 2.92228 2.91792 2.92284 2.08218 2.08032 2.87562 2.07996 2.08026 2.92273 2.08120 2.08064 2.87327 2.08006 2.07990 2.86862 2.07963 2.07973 1.95612 1.94442 1.70282 1.89061 1.97936 1.98683 1.75426 1.93603 1.97305 1.72026 2.05450 1.99807 1.83110 1.94933 1.94260 1.95095 1.91832 1.87261 1.97848 1.99036 1.59543 1.90079 2.00399 1.98258 1.92311 1.98888 1.73405 1.86777 2.01730 1.93487 1.26052 1.79936 1.93496 1.86036 1.83543 2.01459 1.97136 2.02935 2.00125 1.61452 1.69249 1.94676 1.93374 1.98638 2.02136 1.87882 1.65810 1.69067 1.74441 2.07644 2.04785 2.07621 1.68474 1.96120 1.94763 2.00267 1.98880 1.87615 1.60667 1.99265 2.00877 1.97325 1.98966 1.88492 1.68713 1.92614 1.97049 1.99338 1.99868 1.88369 1.60409 2.00994 1.99125 1.99228 1.97178 1.88610 2.09462 2.09886 2.08641 1.59869 1.99598 2.00523 1.97802 1.98944 1.88750 1.03982 -2.21937 -0.10268 1.98992 1.94216 -2.22434 -0.13174 -0.14067 1.97602 -2.21457 0.78645 -1.19849 2.84728 0.86234 -1.26370 3.03455 -0.53092 -2.64654 1.55925 1.27513 -0.84049 -2.91788 -2.73647 1.43110 -0.64630 3.01341 -1.08131 0.95555 1.03623 -3.05850 -1.02163 -1.11990 1.06856 3.10543 -3.14124 1.04234 -1.01557 -1.31249 2.87109 0.81318 0.88359 -1.21601 3.00926 -1.11880 0.91974 3.12865 -1.11599 0.92483 2.96338 2.86565 -1.24643 0.91799 -0.23746 2.02348 -2.43221 1.81877 -2.20348 -0.37598 -2.33546 -0.07452 1.75297 -2.53213 1.50992 -0.74228 -2.59720 -0.43621 -2.68841 1.73987 -3.07023 -0.97552 1.13773 1.11046 -3.07801 -0.96476 -0.99278 1.10193 -3.06800 -3.12988 1.39575 -1.31627 1.07551 -0.68204 2.88912 -1.01722 -2.77477 0.79639 -0.04913 1.98572 -2.09935 1.99773 -2.25060 -0.05248 -2.09397 -0.05912 2.13900 -3.04085 -0.94336 1.16551 -1.30220 0.79530 2.90417 1.40281 -2.78288 -0.67401 -3.11166 1.09575 -1.01393 1.40926 -0.66651 -2.77619 -1.30281 2.90460 0.79492 -0.05457 1.97818 -2.11037 -2.11978 -0.08703 2.10761 1.98984 -2.26060 -0.06596 1.35345 -3.02788 -0.79604 -1.47602 1.57803 2.75773 -0.47141 0.59601 -2.63312 -0.06281 -2.12051 1.96659 1.95982 -0.09788 -2.29397 -2.13871 2.08677 -0.10932 1.57658 -1.47809 -2.63386 0.59465 -0.46963 2.75888 -1.48388 2.74890 0.57992 1.57058 -0.47983 -2.64881 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000022 0.000006 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.849525e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 2 2 2 3 3 8 8 8 11 11 11 12 15 16 16 18 18 18 18 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 25 25 3 4 5 15 3 8 11 14 6 7 9 10 15 12 13 16 28 16 17 19 19 25 26 27 20 22 21 28 29 24 30 31 23 32 33 24 34 35 25 36 37 1.5825 1.0995 1.1013 1.5184 1.5615 1.5369 1.5552 1.102 1.1015 1.1008 1.0984 1.1009 1.529 1.105 1.1012 1.5378 3.5113 1.4161 1.0965 2.1426 1.5444 1.5477 1.102 1.1029 1.5464 1.5441 1.5467 1.1018 1.1009 1.5217 1.1007 1.1008 1.5466 1.1013 1.101 1.5205 1.1007 1.1006 1.518 1.1005 1.1005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 3 3 3 4 4 5 3 3 3 8 8 11 1 1 1 2 2 6 2 2 2 9 9 10 2 2 2 12 12 13 11 1 1 8 11 11 11 15 15 17 19 19 19 25 25 26 16 16 16 18 18 20 19 19 19 21 21 28 20 20 20 24 24 30 19 19 19 23 23 32 22 22 22 24 24 34 21 21 23 18 18 18 24 24 36 12 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 12 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 28 4 5 15 5 15 15 8 11 14 11 14 14 2 6 7 6 7 7 9 10 15 10 15 15 12 13 16 13 16 16 28 8 16 16 15 17 19 17 19 19 25 26 27 26 27 27 18 20 22 20 22 22 21 28 29 28 29 29 24 30 31 30 31 31 23 32 33 32 33 33 24 34 35 34 35 35 23 25 25 24 36 37 36 37 37 20 112.0776 111.4071 97.5643 108.3238 113.4087 113.8369 100.5118 110.9261 113.0475 98.5636 117.7144 114.4807 104.914 111.6882 111.3027 111.7812 109.9115 107.2929 113.3588 114.0392 91.4116 108.9074 114.8204 113.5934 110.1859 113.9547 99.3539 107.0155 115.5829 110.8598 72.2223 103.0955 110.8653 106.591 105.1624 115.4278 112.9509 116.2732 114.6633 92.505 96.9726 111.5409 110.795 113.8113 115.8157 107.6483 95.002 96.8684 99.9474 118.971 117.3333 118.958 96.5283 112.3683 111.5909 114.7449 113.9496 107.4956 92.0551 114.1707 115.0941 113.0591 113.9992 107.9982 96.6655 110.3598 112.9008 114.2124 114.516 107.9272 91.9073 115.1608 114.0904 114.1492 112.975 108.0658 120.0129 120.2561 119.5422 91.598 114.3612 114.8912 113.3323 113.9863 108.1455 59.5775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 4 4 4 5 5 5 15 15 15 3 3 4 4 5 5 8 8 8 11 11 11 14 14 14 3 3 3 11 11 11 14 14 14 3 3 3 8 8 8 14 14 14 2 2 9 9 10 10 2 13 16 2 2 2 12 12 12 13 13 13 11 1 1 1 8 8 8 11 11 11 15 15 15 17 17 17 25 25 25 26 26 26 27 27 27 19 19 19 26 26 26 27 27 27 16 16 16 18 18 18 22 22 22 16 16 16 18 18 18 20 20 20 19 19 19 28 28 28 29 29 29 19 21 29 20 20 30 30 31 31 19 19 19 32 32 32 33 33 33 22 22 34 34 35 35 21 21 21 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 3 3 3 3 3 3 3 3 3 15 15 15 15 15 15 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 12 12 12 16 16 16 16 16 16 16 16 16 28 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 25 25 25 25 25 25 25 25 25 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 21 28 28 28 24 24 24 24 24 24 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 2 6 7 2 6 7 2 6 7 8 16 8 16 8 16 1 6 7 1 6 7 1 6 7 9 10 15 9 10 15 9 10 15 12 13 16 12 13 16 12 13 16 1 16 1 16 1 16 28 28 28 15 17 19 15 17 19 15 17 19 20 11 17 19 11 17 19 18 20 22 18 20 22 18 20 22 16 20 22 16 20 22 16 20 22 24 36 37 24 36 37 24 36 37 21 28 29 21 28 29 21 28 29 23 32 33 23 32 33 23 32 33 24 30 31 24 30 31 24 30 31 12 12 12 23 25 23 25 23 25 24 34 35 24 34 35 24 34 35 21 25 21 25 21 25 18 36 37 18 36 -127.1607 -5.8834 114.0138 111.2777 -127.445 -7.5478 -8.0598 113.2175 -126.8853 45.0602 -68.6685 163.1371 49.4084 -72.4046 173.8667 -30.4196 -151.6358 89.3384 73.0598 -48.1564 -167.1822 -156.7881 81.9957 -37.0301 172.6559 -61.9546 54.7492 59.3714 -175.2391 -58.5352 -64.1654 61.2242 177.928 -179.9799 59.7215 -58.188 -75.2001 164.5014 46.5918 50.6261 -69.6724 172.418 -64.1026 52.6973 179.2583 -63.9418 52.9891 169.789 164.1896 -71.4151 52.5971 -13.6052 115.9369 -139.3556 104.2079 -126.2499 -21.5425 -133.8117 -4.2696 100.4379 -145.0801 86.5117 -42.5298 -148.8083 -24.9929 -154.0344 99.6871 -175.9108 -55.8926 65.1876 63.6252 -176.3565 -55.2763 -56.8815 63.1367 -175.7831 -179.3291 79.9704 -75.4168 61.6224 -39.0781 165.5347 -58.2822 -158.9827 45.6301 -2.8148 113.7734 -120.2836 114.4617 -128.9501 -3.0071 -119.9755 -3.3873 122.5557 -174.2279 -54.0502 66.7792 -74.6104 45.5674 166.3968 80.375 -159.4473 -38.6179 -178.2852 62.7814 -58.0942 80.7448 -38.1886 -159.0643 -74.6457 166.4208 45.5452 -3.1266 113.3415 -120.9151 -121.4543 -4.9862 120.7573 114.0092 -129.5227 -3.7793 77.5473 -173.4843 -45.6098 -84.57 90.4143 158.0059 -27.0099 34.149 -150.8668 -3.5985 -121.4962 112.6775 112.2897 -5.608 -131.4343 -122.5391 119.5632 -6.2631 90.3316 -84.6886 -150.9094 34.0705 -26.9078 158.072 -85.0203 157.5002 33.2266 89.9876 -27.492 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0337499004 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;24;25;4;5;6;7;9;10;12;13;14;17;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5502,.0914,.0172;-.3518,-2.3469,.28;.412,-1.0848,-.4333;-.7015,.9013,-.6653;-.2622,.5342,.9477;.436,-1.2891,-1.4833;1.4077,-.8595,-.1131;-1.0851,-1.6712,1.4218;-1.8014,-2.2496,1.9667;-.5123,-1.1725,2.1755;-1.73,-2.7448,-.5047;-2.2399,-3.4123,.1581;-1.6629,-3.2108,-1.4655;.2996,-3.1783,.452;-1.5467,-.8842,.2699;-2.4431,-1.3448,-.5598;-2.3247,-.8179,-1.4835;-5.2143,-1.0217,-1.4992;-4.6563,-1.3464,-.1126;-4.8306,-2.7823,.3843;-6.4092,-2.8324,.1514;-4.7191,-.2363,.9379;-6.1263,-.6816,1.5453;-6.5699,-1.3464,.2764;-6.6389,-.5255,-.977;-5.27,-1.9301,-2.0618;-4.7375,-.2838,-2.1098;-4.3326,-3.5869,-.1151;-4.5602,-2.8165,1.4189;-6.6626,-3.1185,-.8482;-6.9132,-3.4988,.8197;-4.7622,.7054,.4316;-3.9659,-.1713,1.6953;-6.6813,.1314,1.9644;-6.0221,-1.4303,2.3025;-6.6334,.5095,-.7062;-7.4237,-.6728,-1.689; 0.000000 2.460435 0.000000 1.584975 1.638676 0.000000 1.069937 3.401018 2.288705 0.000000 1.070007 2.958847 2.232228 1.711677 0.000000 2.264932 2.202054 1.069988 2.600133 3.117991 0.000000 2.180575 2.337295 1.069979 2.802604 2.420019 1.733933 0.000000 2.316366 1.515823 2.454850 3.334819 2.401209 3.301368 3.037866 0.000000 3.293350 2.226141 3.466414 4.250372 3.340233 4.222704 4.068973 1.069887 0.000000 2.501377 2.235539 2.769034 3.522329 2.117257 3.781460 3.003614 1.070011 1.692828 0.000000 3.115820 1.635040 2.710865 3.791808 3.875063 2.787133 3.681431 2.297766 2.521554 3.337408 0.000000 3.892357 2.171323 3.577629 4.653120 4.484381 3.789767 4.460416 2.441668 2.194365 3.474356 1.069943 0.000000 3.787013 2.347822 3.144993 4.298190 4.670272 2.845861 4.097189 3.322745 3.566972 4.328462 1.069958 1.734775 0.000000 3.406171 1.070110 2.275793 4.346697 3.787339 2.708000 2.631324 2.264708 2.751566 2.766304 2.285244 2.567154 2.744009 0.000000 1.417209 1.888708 2.090671 2.185620 2.030098 2.677383 2.979221 1.469453 2.192814 2.187330 2.023736 2.623774 2.904887 2.950366 0.000000 2.445078 2.466363 2.869652 2.844110 3.249561 3.024029 3.906904 2.424342 2.759315 3.352556 1.572188 2.198007 2.216112 3.450791 1.305409 0.000000 2.495612 3.056169 2.943419 2.502020 3.463180 2.800592 3.976347 3.271933 3.771951 4.098675 2.241590 3.071240 2.482791 4.025503 1.919439 1.069937 0.000000 5.029126 5.344634 5.726685 4.975797 5.738636 5.656587 6.767502 5.099430 5.016732 5.969510 4.012304 4.160292 4.171975 6.233853 4.074315 2.943868 2.896783 0.000000 4.352511 4.436662 5.085188 4.582402 4.895902 5.273863 6.083609 3.900491 3.645525 4.736999 3.266962 3.190643 3.777152 5.313759 3.167035 2.258000 2.755924 1.529467 0.000000 5.168620 4.501120 5.570903 5.632064 5.673403 5.783993 6.546891 4.042290 3.458895 4.944517 3.225816 2.675808 3.693186 5.145954 3.794777 2.942491 3.691460 2.606543 1.529378 0.000000 6.549403 6.078186 7.065764 6.869193 7.053710 7.204911 8.066440 5.595446 4.986682 6.451881 4.725855 4.209461 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1.3838263 0.3831194 0.3734268 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= 334 334 334 334 334 MxSgAt= 37 MxSgA2= 37. 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= 335 335 335 335 335 MxSgAt= 37 MxSgA2= 37. 1 0.5423 Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11160 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 2.96D-14 1.00D-09 XBig12= 3.00D+02 1.14D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 2.96D-14 1.00D-09 XBig12= 3.65D+01 8.06D-01. 111 vectors produced by pass 2 Test12= 2.96D-14 1.00D-09 XBig12= 1.28D+00 2.05D-01. 111 vectors produced by pass 3 Test12= 2.96D-14 1.00D-09 XBig12= 2.23D-02 2.26D-02. 111 vectors produced by pass 4 Test12= 2.96D-14 1.00D-09 XBig12= 2.67D-04 1.62D-03. 111 vectors produced by pass 5 Test12= 2.96D-14 1.00D-09 XBig12= 3.20D-06 1.51D-04. 111 vectors produced by pass 6 Test12= 2.96D-14 1.00D-09 XBig12= 3.09D-08 1.32D-05. 55 vectors produced by pass 7 Test12= 2.96D-14 1.00D-09 XBig12= 2.44D-10 1.09D-06. 5 vectors produced by pass 8 Test12= 2.96D-14 1.00D-09 XBig12= 1.60D-12 1.12D-07. 3 vectors produced by pass 9 Test12= 2.96D-14 1.00D-09 XBig12= 1.19D-14 8.04D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 840 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.18 Bohr**3. 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0.004711 -0.001089 0.000664 -0.005886 0.000473 -0.001153 0.007641 0.002109 0.001047 -0.002026 -0.266442 0.010509 0.000331 0.010254 0.005666 0.022015 0.008950 -0.034070 0.001545 -0.001697 -0.012569 0.001522 -0.003099 0.004722 0.004820 0.002416 0.001851 -0.006336 -0.001509 -0.002772 0.000003 -0.002249 0.001233 0.002906 0.010881 0.022186 0.001778 -0.001637 0.003877 -0.000158 0.000264 0.001514 -0.003340 -0.006707 0.001792 -0.000120 0.000016 0.212194 -0.106975 -0.007883 -0.034112 0.149978 0.016060 -0.006379 -0.006492 0.012315 -0.226356 0.005056 -0.007499 -0.005859 -0.001699 0.004721 -0.002222 0.001272 0.000901 0.006380 0.002587 0.006997 -0.001272 0.000976 0.000197 -0.000597 -0.008821 0.002654 -0.001944 -0.001806 -0.001083 0.004115 0.004202 0.000889 -0.009082 -0.000856 -0.002736 0.000766 -0.221720 -0.004100 -0.009644 0.012013 0.000677 -0.009073 -0.004044 -0.002749 0.008196 -0.000307 -0.005218 0.001760 -0.000309 0.003039 0.003551 0.006821 -0.001093 -0.005320 -0.003711 0.006245 0.001224 -0.008494 -0.004868 0.8919 -0.0223 -0.4518 0.4505 -0.0445 0.8916 0.0399 0.9988 0.0296 -0.0078 -6.0E-4 0.0085 -1.05 -0.086 1.136 -0.375 -0.031 0.405 -0.35 -0.029 0.379 1 C 13 -0.6552 -0.2898 0.6977 0.3117 0.7376 0.5991 0.6882 -0.6099 0.3929 -0.015 -1.0E-4 0.015 -2.006 -0.007 2.013 -0.716 -0.003 0.718 -0.669 -0.002 0.672 2 C 13 -0.5514 -0.1914 0.812 0.2428 0.8944 0.3757 0.7981 -0.4043 0.4467 -0.0223 -0.016 0.0383 -2.994 -2.145 5.139 -1.068 -0.765 1.834 -0.999 -0.716 1.714 3 C 13 0.7781 -0.016 -0.6279 0.5007 -0.5879 0.6354 0.3793 0.8088 0.4494 -0.0032 -0.0021 0.0052 -1.688 -1.111 2.8 -0.602 -0.397 0.999 -0.563 -0.371 0.934 4 H 1 0.0586 0.2665 0.962 0.7448 -0.6534 0.1357 0.6647 0.7086 -0.2368 -0.004 -0.003 0.007 -2.146 -1.605 3.75 -0.766 -0.573 1.338 -0.716 -0.535 1.251 5 H 1 0.1048 0.9775 0.1831 0.8557 0.0052 -0.5174 0.5067 -0.2109 0.8359 -0.0038 -0.0027 0.0065 -2.003 -1.452 3.456 -0.715 -0.518 1.233 -0.668 -0.484 1.153 6 H 1 -0.0377 0.6816 0.7308 -0.0866 0.7263 -0.6819 0.9955 0.089 -0.0317 -0.0037 -0.0016 0.0053 -1.981 -0.842 2.824 -0.707 -0.301 1.007 -0.661 -0.281 0.942 7 H 1 0.7507 0.6363 -0.1775 0.631 -0.6111 0.4779 -0.1956 0.4708 0.8603 -0.0097 0.0013 0.0084 -1.298 0.172 1.126 -0.463 0.061 0.402 -0.433 0.057 0.375 8 C 13 0.9354 0.1618 -0.3142 -0.323 0.7525 -0.574 0.1436 0.6384 0.7562 -0.0042 -0.0022 0.0063 -2.226 -1.152 3.378 -0.794 -0.411 1.206 -0.743 -0.384 1.127 9 H 1 0.495 0.8623 0.107 0.7551 -0.4878 0.438 -0.4299 0.136 0.8926 -0.0039 -0.0023 0.0062 -2.058 -1.237 3.294 -0.734 -0.441 1.175 -0.686 -0.412 1.099 10 H 1 0.7174 0.014 0.6965 -0.68 0.2316 0.6957 0.1516 0.9727 -0.1757 -0.0246 -0.014 0.0386 -3.301 -1.875 5.176 -1.178 -0.669 1.847 -1.101 -0.625 1.726 11 C 13 0.7244 -0.3581 -0.5891 0.5224 -0.2725 0.808 0.4499 0.893 0.0103 -0.0036 5.0E-4 0.0031 -1.938 0.287 1.651 -0.692 0.102 0.589 -0.647 0.096 0.551 12 H 1 0.961 -0.2612 -0.0909 0.2629 0.7607 0.5935 -0.0859 -0.5942 0.7997 -0.0039 -9.0E-4 0.0047 -2.075 -0.458 2.533 -0.74 -0.163 0.904 -0.692 -0.153 0.845 13 H 1 -0.4113 -0.442 0.7971 0.6916 0.4183 0.5888 -0.5937 0.7935 0.1337 -0.002 -0.001 0.0029 -1.051 -0.519 1.57 -0.375 -0.185 0.56 -0.35 -0.173 0.524 14 H 1 0.8115 0.451 -0.3715 0.008 0.6271 0.7789 -0.5842 0.6351 -0.5053 -0.2455 -0.2274 0.4729 -32.938 -30.519 63.458 -11.753 -10.89 22.643 -10.987 -10.18 21.167 15 C 13 0.9065 -0.0295 0.4212 -0.1438 0.9163 0.3737 -0.3969 -0.3994 0.8264 -0.1815 0.0796 0.1019 -24.352 10.683 13.669 -8.689 3.812 4.877 -8.123 3.563 4.559 16 C 13 0.3591 0.5994 0.7154 0.7553 -0.6369 0.1545 -0.5482 -0.4849 0.6814 -0.0128 4.0E-4 0.0124 -6.848 0.228 6.62 -2.443 0.081 2.362 -2.284 0.076 2.208 17 H 1 0.7102 -0.2148 0.6704 0.6893 0.4059 -0.6001 -0.1432 0.8883 0.4363 -0.0489 0.0221 0.0267 -6.561 2.972 3.589 -2.341 1.06 1.281 -2.188 0.991 1.197 18 C 13 -0.1065 0.8598 0.4994 -0.1653 -0.5106 0.8438 0.9805 0.0073 0.1964 -0.2601 -0.2591 0.5193 -34.91 -34.772 69.682 -12.457 -12.408 24.864 -11.645 -11.599 23.243 19 C 13 0.8995 -0.3471 -0.2653 0.4224 0.5359 0.7311 0.1116 0.7696 -0.6286 -0.0478 0.0211 0.0267 -6.421 2.833 3.588 -2.291 1.011 1.28 -2.142 0.945 1.197 20 C 13 -0.1711 0.9596 0.2233 0.2522 -0.1764 0.9515 0.9524 0.2191 -0.2118 -0.019 -0.0074 0.0264 -2.545 -0.995 3.54 -0.908 -0.355 1.263 -0.849 -0.332 1.181 21 C 13 0.8174 0.5693 0.0886 -0.5324 0.8051 -0.2615 -0.2202 0.1666 0.9611 -0.0504 0.0223 0.0281 -6.768 2.997 3.771 -2.415 1.069 1.345 -2.257 1.0 1.258 22 C 13 0.2973 0.7217 -0.6251 -0.6 0.6505 0.4657 0.7427 0.2365 0.6264 -0.0146 -0.0037 0.0184 -1.965 -0.501 2.466 -0.701 -0.179 0.88 -0.655 -0.167 0.823 23 C 13 0.9787 0.0015 0.2053 0.1187 0.8117 -0.5718 -0.1675 0.584 0.7943 -0.7511 0.3755 0.3756 -100.787 50.387 50.4 -35.963 17.979 17.984 -33.619 16.807 16.812 24 C 13 -0.0506 0.2511 0.9666 0.5032 0.8425 -0.1926 0.8627 -0.4766 0.169 -0.0178 -0.0066 0.0244 -2.388 -0.88 3.268 -0.852 -0.314 1.166 -0.797 -0.294 1.09 25 C 13 0.6287 -0.4914 0.6027 0.3704 0.8707 0.3235 -0.6838 0.0199 0.7294 -0.0072 -0.0018 0.0091 -3.867 -0.981 4.849 -1.38 -0.35 1.73 -1.29 -0.327 1.617 26 H 1 0.763 0.4683 0.4456 -0.3017 0.8676 -0.3952 -0.5716 0.1671 0.8033 -0.007 -4.0E-4 0.0075 -3.739 -0.238 3.977 -1.334 -0.085 1.419 -1.247 -0.079 1.327 27 H 1 0.7574 -0.4637 0.4597 -0.5284 -0.0217 0.8487 0.3836 0.8857 0.2614 -0.0068 0.0 0.0068 -3.648 0.004 3.644 -1.302 0.001 1.3 -1.217 0.001 1.216 28 H 1 0.8276 -0.1847 -0.5301 0.3127 -0.6326 0.7085 0.4662 0.7521 0.4658 -0.0072 -0.0022 0.0094 -3.848 -1.156 5.004 -1.373 -0.412 1.786 -1.284 -0.386 1.669 29 H 1 -0.1832 0.8743 -0.4494 0.7004 0.4368 0.5644 -0.6898 0.2114 0.6924 -0.0117 0.005 0.0067 -6.255 2.655 3.601 -2.232 0.947 1.285 -2.087 0.885 1.201 30 H 1 -0.1273 0.988 0.088 -0.4919 -0.1399 0.8593 0.8613 0.0661 0.5038 -0.0099 0.0037 0.0062 -5.28 1.951 3.329 -1.884 0.696 1.188 -1.761 0.651 1.11 31 H 1 0.5807 0.6963 0.4219 -0.6308 0.0573 0.7738 -0.5147 0.7154 -0.4725 -0.0077 -0.0013 0.0089 -4.089 -0.667 4.756 -1.459 -0.238 1.697 -1.364 -0.222 1.586 32 H 1 0.7133 -0.186 -0.6757 0.4412 0.8683 0.2267 0.5446 -0.4598 0.7014 -0.007 -0.0011 0.0081 -3.752 -0.574 4.326 -1.339 -0.205 1.544 -1.252 -0.191 1.443 33 H 1 -0.2385 -0.6124 0.7538 0.1966 0.7296 0.655 0.951 -0.3044 0.0536 -0.01 0.0036 0.0063 -5.327 1.942 3.385 -1.901 0.693 1.208 -1.777 0.648 1.129 34 H 1 -0.4442 -0.0625 0.8937 -0.6523 0.7063 -0.2749 0.6141 0.7051 0.3545 -0.0117 0.0053 0.0064 -6.25 2.832 3.418 -2.23 1.011 1.22 -2.085 0.945 1.14 35 H 1 0.15 0.788 0.5972 0.9188 0.1119 -0.3784 0.365 -0.6055 0.7072 -0.0118 0.0054 0.0064 -6.272 2.865 3.407 -2.238 1.022 1.216 -2.092 0.956 1.137 36 H 1 -8.73831231e-01 -3.80093793e-02 2.99561945e-02 2.84069980e+02 2.53096866e+00 1.36203985e+02 -1.43412665e+00 -4.87674183e-01 1.32278613e+02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 6 6 6 1 1 1 1 6 1 1 6 1 1 1 6 6 1 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.033973819 0.004223143 -0.016097037 0.003502734 -0.014320832 -0.025781644 -0.023937390 -0.009074936 0.025009571 -0.007241183 0.006903799 -0.021459482 0.017048231 0.009929068 0.014288870 -0.003168489 0.004323234 -0.022156903 0.021780192 -0.008189477 0.011165225 0.011597630 -0.018919022 -0.007113228 -0.016749245 -0.015877823 0.000189276 0.015966854 0.014381029 0.006304411 0.014796795 0.005966943 0.004545658 -0.009477761 -0.018356945 0.008903981 0.008118224 -0.007821580 -0.019251303 0.016600705 -0.018681441 0.006219132 -0.055264641 0.116607168 0.096105549 -0.020308939 -0.053403456 -0.036605533 -0.012339633 0.003285583 -0.023475433 -0.031600312 0.022665100 0.027891619 0.021451289 -0.000117186 -0.002399547 -0.043375086 0.006801353 -0.022728794 0.041179643 0.008108130 0.017756993 -0.034545288 -0.030830773 0.014522092 0.029837887 0.017079955 -0.027426715 -0.018705886 0.001564215 0.005262497 0.034486555 -0.026165100 -0.012775674 -0.004823115 -0.015630792 -0.013388800 0.019773178 0.014344003 -0.008622005 0.016525945 -0.010546716 -0.013706248 0.002118020 -0.004489542 0.020808460 -0.001055289 -0.010179207 -0.018572871 -0.016414486 -0.008706765 0.016849814 -0.003173196 0.019918338 -0.006017826 0.025054216 -0.003647387 0.009853930 -0.018538173 0.015893901 0.004648877 0.006098741 -0.011108696 0.017357427 0.002605529 0.021224182 -0.000035169 -0.021798074 -0.007151467 -0.010069170 0.116607168 0.023483827 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.5095 Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11160 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 2.96D-14 1.00D-09 XBig12= 3.10D+02 1.17D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 2.96D-14 1.00D-09 XBig12= 3.93D+01 9.24D-01. 111 vectors produced by pass 2 Test12= 2.96D-14 1.00D-09 XBig12= 1.32D+00 2.00D-01. 111 vectors produced by pass 3 Test12= 2.96D-14 1.00D-09 XBig12= 2.32D-02 2.38D-02. 111 vectors produced by pass 4 Test12= 2.96D-14 1.00D-09 XBig12= 2.70D-04 1.84D-03. 111 vectors produced by pass 5 Test12= 2.96D-14 1.00D-09 XBig12= 3.12D-06 1.58D-04. 111 vectors produced by pass 6 Test12= 2.96D-14 1.00D-09 XBig12= 3.04D-08 1.34D-05. 54 vectors produced by pass 7 Test12= 2.96D-14 1.00D-09 XBig12= 2.47D-10 1.32D-06. 5 vectors produced by pass 8 Test12= 2.96D-14 1.00D-09 XBig12= 1.66D-12 9.14D-08. 3 vectors produced by pass 9 Test12= 2.96D-14 1.00D-09 XBig12= 1.23D-14 8.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 839 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4890 Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11132 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 2.96D-14 1.00D-09 XBig12= 3.02D+02 1.09D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 2.96D-14 1.00D-09 XBig12= 3.98D+01 6.98D-01. 111 vectors produced by pass 2 Test12= 2.96D-14 1.00D-09 XBig12= 1.21D+00 2.57D-01. 111 vectors produced by pass 3 Test12= 2.96D-14 1.00D-09 XBig12= 2.23D-02 2.49D-02. 111 vectors produced by pass 4 Test12= 2.96D-14 1.00D-09 XBig12= 2.48D-04 1.55D-03. 111 vectors produced by pass 5 Test12= 2.96D-14 1.00D-09 XBig12= 2.54D-06 1.23D-04. 111 vectors produced by pass 6 Test12= 2.96D-14 1.00D-09 XBig12= 2.32D-08 1.04D-05. 55 vectors produced by pass 7 Test12= 2.96D-14 1.00D-09 XBig12= 1.91D-10 9.79D-07. 4 vectors produced by pass 8 Test12= 2.96D-14 1.00D-09 XBig12= 1.43D-12 8.77D-08. 3 vectors produced by pass 9 Test12= 2.96D-14 1.00D-09 XBig12= 1.10D-14 7.45D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 839 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5037 Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11132 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 2.96D-14 1.00D-09 XBig12= 2.66D+02 8.73D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 2.96D-14 1.00D-09 XBig12= 3.39D+01 7.33D-01. 111 vectors produced by pass 2 Test12= 2.96D-14 1.00D-09 XBig12= 1.03D+00 1.70D-01. 111 vectors produced by pass 3 Test12= 2.96D-14 1.00D-09 XBig12= 1.96D-02 2.14D-02. 111 vectors produced by pass 4 Test12= 2.96D-14 1.00D-09 XBig12= 2.17D-04 1.31D-03. 111 vectors produced by pass 5 Test12= 2.96D-14 1.00D-09 XBig12= 2.05D-06 1.36D-04. 111 vectors produced by pass 6 Test12= 2.96D-14 1.00D-09 XBig12= 1.81D-08 1.19D-05. 54 vectors produced by pass 7 Test12= 2.96D-14 1.00D-09 XBig12= 1.46D-10 1.03D-06. 3 vectors produced by pass 8 Test12= 2.96D-14 1.00D-09 XBig12= 1.18D-12 7.33D-08. 3 vectors produced by pass 9 Test12= 2.96D-14 1.00D-09 XBig12= 9.53D-15 6.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 837 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4779 Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11132 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 2.96D-14 1.00D-09 XBig12= 2.57D+02 8.20D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 2.96D-14 1.00D-09 XBig12= 3.25D+01 7.48D-01. 111 vectors produced by pass 2 Test12= 2.96D-14 1.00D-09 XBig12= 1.03D+00 1.98D-01. 111 vectors produced by pass 3 Test12= 2.96D-14 1.00D-09 XBig12= 2.00D-02 1.96D-02. 111 vectors produced by pass 4 Test12= 2.96D-14 1.00D-09 XBig12= 2.30D-04 1.16D-03. 111 vectors produced by pass 5 Test12= 2.96D-14 1.00D-09 XBig12= 2.28D-06 1.58D-04. 111 vectors produced by pass 6 Test12= 2.96D-14 1.00D-09 XBig12= 2.10D-08 1.22D-05. 53 vectors produced by pass 7 Test12= 2.96D-14 1.00D-09 XBig12= 1.73D-10 1.02D-06. 3 vectors produced by pass 8 Test12= 2.96D-14 1.00D-09 XBig12= 1.41D-12 8.02D-08. 3 vectors produced by pass 9 Test12= 2.96D-14 1.00D-09 XBig12= 1.19D-14 7.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 836 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4883 Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11132 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 2.96D-14 1.00D-09 XBig12= 2.55D+02 8.03D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 2.96D-14 1.00D-09 XBig12= 3.19D+01 7.68D-01. 111 vectors produced by pass 2 Test12= 2.96D-14 1.00D-09 XBig12= 1.03D+00 1.84D-01. 111 vectors produced by pass 3 Test12= 2.96D-14 1.00D-09 XBig12= 1.99D-02 1.79D-02. 111 vectors produced by pass 4 Test12= 2.96D-14 1.00D-09 XBig12= 2.27D-04 1.20D-03. 111 vectors produced by pass 5 Test12= 2.96D-14 1.00D-09 XBig12= 2.32D-06 1.43D-04. 111 vectors produced by pass 6 Test12= 2.96D-14 1.00D-09 XBig12= 2.12D-08 1.10D-05. 55 vectors produced by pass 7 Test12= 2.96D-14 1.00D-09 XBig12= 1.74D-10 1.01D-06. 5 vectors produced by pass 8 Test12= 2.96D-14 1.00D-09 XBig12= 1.42D-12 8.04D-08. 3 vectors produced by pass 9 Test12= 2.96D-14 1.00D-09 XBig12= 1.20D-14 8.56D-09. InvSVY: IOpt=1 It= 1 EMax= 4.79D-15 Solved reduced A of dimension 840 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4899 Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11132 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 2.96D-14 1.00D-09 XBig12= 2.53D+02 7.95D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 2.96D-14 1.00D-09 XBig12= 3.15D+01 7.73D-01. 111 vectors produced by pass 2 Test12= 2.96D-14 1.00D-09 XBig12= 1.03D+00 2.04D-01. 111 vectors produced by pass 3 Test12= 2.96D-14 1.00D-09 XBig12= 1.95D-02 1.69D-02. 111 vectors produced by pass 4 Test12= 2.96D-14 1.00D-09 XBig12= 2.24D-04 1.16D-03. 111 vectors produced by pass 5 Test12= 2.96D-14 1.00D-09 XBig12= 2.33D-06 1.41D-04. 111 vectors produced by pass 6 Test12= 2.96D-14 1.00D-09 XBig12= 2.13D-08 1.09D-05. 55 vectors produced by pass 7 Test12= 2.96D-14 1.00D-09 XBig12= 1.75D-10 1.11D-06. 4 vectors produced by pass 8 Test12= 2.96D-14 1.00D-09 XBig12= 1.43D-12 8.13D-08. 3 vectors produced by pass 9 Test12= 2.96D-14 1.00D-09 XBig12= 1.18D-14 7.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 839 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4878 Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11132 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 2.96D-14 1.00D-09 XBig12= 2.52D+02 7.92D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 2.96D-14 1.00D-09 XBig12= 3.13D+01 7.75D-01. 111 vectors produced by pass 2 Test12= 2.96D-14 1.00D-09 XBig12= 1.03D+00 2.10D-01. 111 vectors produced by pass 3 Test12= 2.96D-14 1.00D-09 XBig12= 1.93D-02 1.70D-02. 111 vectors produced by pass 4 Test12= 2.96D-14 1.00D-09 XBig12= 2.24D-04 1.28D-03. 111 vectors produced by pass 5 Test12= 2.96D-14 1.00D-09 XBig12= 2.37D-06 1.42D-04. 111 vectors produced by pass 6 Test12= 2.96D-14 1.00D-09 XBig12= 2.14D-08 1.10D-05. 55 vectors produced by pass 7 Test12= 2.96D-14 1.00D-09 XBig12= 1.74D-10 1.22D-06. 4 vectors produced by pass 8 Test12= 2.96D-14 1.00D-09 XBig12= 1.42D-12 8.35D-08. 3 vectors produced by pass 9 Test12= 2.96D-14 1.00D-09 XBig12= 1.18D-14 6.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 839 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4825 Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11132 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 2.96D-14 1.00D-09 XBig12= 2.52D+02 7.92D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 2.96D-14 1.00D-09 XBig12= 3.12D+01 7.73D-01. 111 vectors produced by pass 2 Test12= 2.96D-14 1.00D-09 XBig12= 1.02D+00 2.09D-01. 111 vectors produced by pass 3 Test12= 2.96D-14 1.00D-09 XBig12= 1.90D-02 1.74D-02. 111 vectors produced by pass 4 Test12= 2.96D-14 1.00D-09 XBig12= 2.22D-04 1.33D-03. 111 vectors produced by pass 5 Test12= 2.96D-14 1.00D-09 XBig12= 2.37D-06 1.43D-04. 111 vectors produced by pass 6 Test12= 2.96D-14 1.00D-09 XBig12= 2.12D-08 1.07D-05. 55 vectors produced by pass 7 Test12= 2.96D-14 1.00D-09 XBig12= 1.71D-10 1.27D-06. 4 vectors produced by pass 8 Test12= 2.96D-14 1.00D-09 XBig12= 1.38D-12 7.95D-08. 3 vectors produced by pass 9 Test12= 2.96D-14 1.00D-09 XBig12= 1.12D-14 6.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 839 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4756 Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11132 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 2.96D-14 1.00D-09 XBig12= 2.51D+02 7.95D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 2.96D-14 1.00D-09 XBig12= 3.12D+01 7.70D-01. 111 vectors produced by pass 2 Test12= 2.96D-14 1.00D-09 XBig12= 1.02D+00 2.01D-01. 111 vectors produced by pass 3 Test12= 2.96D-14 1.00D-09 XBig12= 1.87D-02 1.76D-02. 111 vectors produced by pass 4 Test12= 2.96D-14 1.00D-09 XBig12= 2.20D-04 1.34D-03. 111 vectors produced by pass 5 Test12= 2.96D-14 1.00D-09 XBig12= 2.35D-06 1.44D-04. 111 vectors produced by pass 6 Test12= 2.96D-14 1.00D-09 XBig12= 2.07D-08 1.13D-05. 55 vectors produced by pass 7 Test12= 2.96D-14 1.00D-09 XBig12= 1.66D-10 1.25D-06. 4 vectors produced by pass 8 Test12= 2.96D-14 1.00D-09 XBig12= 1.35D-12 7.45D-08. 3 vectors produced by pass 9 Test12= 2.96D-14 1.00D-09 XBig12= 1.09D-14 6.55D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 839 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4681 Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11132 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 2.96D-14 1.00D-09 XBig12= 2.51D+02 7.94D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 2.96D-14 1.00D-09 XBig12= 3.11D+01 7.76D-01. 111 vectors produced by pass 2 Test12= 2.96D-14 1.00D-09 XBig12= 1.02D+00 1.80D-01. 111 vectors produced by pass 3 Test12= 2.96D-14 1.00D-09 XBig12= 1.89D-02 1.77D-02. 111 vectors produced by pass 4 Test12= 2.96D-14 1.00D-09 XBig12= 2.25D-04 1.49D-03. 111 vectors produced by pass 5 Test12= 2.96D-14 1.00D-09 XBig12= 2.40D-06 1.52D-04. 111 vectors produced by pass 6 Test12= 2.96D-14 1.00D-09 XBig12= 2.09D-08 1.19D-05. 53 vectors produced by pass 7 Test12= 2.96D-14 1.00D-09 XBig12= 1.67D-10 1.17D-06. 4 vectors produced by pass 8 Test12= 2.96D-14 1.00D-09 XBig12= 1.37D-12 7.41D-08. 3 vectors produced by pass 9 Test12= 2.96D-14 1.00D-09 XBig12= 1.13D-14 6.36D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 837 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4724 Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11132 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 2.96D-14 1.00D-09 XBig12= 2.48D+02 7.69D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 2.96D-14 1.00D-09 XBig12= 3.04D+01 7.98D-01. 111 vectors produced by pass 2 Test12= 2.96D-14 1.00D-09 XBig12= 1.02D+00 1.88D-01. 111 vectors produced by pass 3 Test12= 2.96D-14 1.00D-09 XBig12= 1.98D-02 1.89D-02. 111 vectors produced by pass 4 Test12= 2.96D-14 1.00D-09 XBig12= 2.44D-04 1.78D-03. 111 vectors produced by pass 5 Test12= 2.96D-14 1.00D-09 XBig12= 2.60D-06 1.70D-04. 111 vectors produced by pass 6 Test12= 2.96D-14 1.00D-09 XBig12= 2.18D-08 1.03D-05. 55 vectors produced by pass 7 Test12= 2.96D-14 1.00D-09 XBig12= 1.68D-10 8.46D-07. 5 vectors produced by pass 8 Test12= 2.96D-14 1.00D-09 XBig12= 1.34D-12 6.64D-08. 3 vectors produced by pass 9 Test12= 2.96D-14 1.00D-09 XBig12= 1.15D-14 6.99D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 840 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4864 Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11139 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 2.96D-14 1.00D-09 XBig12= 2.47D+02 7.70D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 2.96D-14 1.00D-09 XBig12= 2.99D+01 8.13D-01. 111 vectors produced by pass 2 Test12= 2.96D-14 1.00D-09 XBig12= 1.02D+00 1.88D-01. 111 vectors produced by pass 3 Test12= 2.96D-14 1.00D-09 XBig12= 2.05D-02 1.98D-02. 111 vectors produced by pass 4 Test12= 2.96D-14 1.00D-09 XBig12= 2.56D-04 1.99D-03. 111 vectors produced by pass 5 Test12= 2.96D-14 1.00D-09 XBig12= 2.70D-06 1.94D-04. 111 vectors produced by pass 6 Test12= 2.96D-14 1.00D-09 XBig12= 2.21D-08 1.15D-05. 57 vectors produced by pass 7 Test12= 2.96D-14 1.00D-09 XBig12= 1.68D-10 9.54D-07. 5 vectors produced by pass 8 Test12= 2.96D-14 1.00D-09 XBig12= 1.31D-12 7.63D-08. 3 vectors produced by pass 9 Test12= 2.96D-14 1.00D-09 XBig12= 1.15D-14 7.38D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 842 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4883 Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11132 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 2.96D-14 1.00D-09 XBig12= 2.47D+02 7.71D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 2.96D-14 1.00D-09 XBig12= 2.98D+01 8.16D-01. 111 vectors produced by pass 2 Test12= 2.96D-14 1.00D-09 XBig12= 1.02D+00 1.88D-01. 111 vectors produced by pass 3 Test12= 2.96D-14 1.00D-09 XBig12= 2.06D-02 1.93D-02. 111 vectors produced by pass 4 Test12= 2.96D-14 1.00D-09 XBig12= 2.59D-04 2.07D-03. 111 vectors produced by pass 5 Test12= 2.96D-14 1.00D-09 XBig12= 2.71D-06 2.06D-04. 111 vectors produced by pass 6 Test12= 2.96D-14 1.00D-09 XBig12= 2.21D-08 1.20D-05. 57 vectors produced by pass 7 Test12= 2.96D-14 1.00D-09 XBig12= 1.69D-10 1.02D-06. 4 vectors produced by pass 8 Test12= 2.96D-14 1.00D-09 XBig12= 1.30D-12 9.19D-08. 3 vectors produced by pass 9 Test12= 2.96D-14 1.00D-09 XBig12= 1.14D-14 7.10D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 841 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5027 Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11132 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 2.96D-14 1.00D-09 XBig12= 2.47D+02 7.84D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 2.96D-14 1.00D-09 XBig12= 2.99D+01 8.32D-01. 111 vectors produced by pass 2 Test12= 2.96D-14 1.00D-09 XBig12= 1.04D+00 1.93D-01. 111 vectors produced by pass 3 Test12= 2.96D-14 1.00D-09 XBig12= 2.17D-02 2.04D-02. 111 vectors produced by pass 4 Test12= 2.96D-14 1.00D-09 XBig12= 2.71D-04 2.15D-03. 111 vectors produced by pass 5 Test12= 2.96D-14 1.00D-09 XBig12= 2.85D-06 2.12D-04. 111 vectors produced by pass 6 Test12= 2.96D-14 1.00D-09 XBig12= 2.31D-08 1.17D-05. 57 vectors produced by pass 7 Test12= 2.96D-14 1.00D-09 XBig12= 1.76D-10 1.12D-06. 5 vectors produced by pass 8 Test12= 2.96D-14 1.00D-09 XBig12= 1.37D-12 8.09D-08. 3 vectors produced by pass 9 Test12= 2.96D-14 1.00D-09 XBig12= 1.20D-14 7.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 842 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4949 Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11132 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 2.96D-14 1.00D-09 XBig12= 2.47D+02 7.73D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 2.96D-14 1.00D-09 XBig12= 2.98D+01 8.20D-01. 111 vectors produced by pass 2 Test12= 2.96D-14 1.00D-09 XBig12= 1.02D+00 1.90D-01. 111 vectors produced by pass 3 Test12= 2.96D-14 1.00D-09 XBig12= 2.08D-02 1.95D-02. 111 vectors produced by pass 4 Test12= 2.96D-14 1.00D-09 XBig12= 2.60D-04 2.09D-03. 111 vectors produced by pass 5 Test12= 2.96D-14 1.00D-09 XBig12= 2.73D-06 2.09D-04. 111 vectors produced by pass 6 Test12= 2.96D-14 1.00D-09 XBig12= 2.23D-08 1.22D-05. 57 vectors produced by pass 7 Test12= 2.96D-14 1.00D-09 XBig12= 1.71D-10 1.06D-06. 4 vectors produced by pass 8 Test12= 2.96D-14 1.00D-09 XBig12= 1.32D-12 9.15D-08. 3 vectors produced by pass 9 Test12= 2.96D-14 1.00D-09 XBig12= 1.16D-14 7.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 841 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4986 Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11132 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 2.96D-14 1.00D-09 XBig12= 2.47D+02 7.74D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 2.96D-14 1.00D-09 XBig12= 2.98D+01 8.22D-01. 111 vectors produced by pass 2 Test12= 2.96D-14 1.00D-09 XBig12= 1.03D+00 1.91D-01. 111 vectors produced by pass 3 Test12= 2.96D-14 1.00D-09 XBig12= 2.10D-02 1.98D-02. 111 vectors produced by pass 4 Test12= 2.96D-14 1.00D-09 XBig12= 2.63D-04 2.12D-03. 111 vectors produced by pass 5 Test12= 2.96D-14 1.00D-09 XBig12= 2.75D-06 2.10D-04. 111 vectors produced by pass 6 Test12= 2.96D-14 1.00D-09 XBig12= 2.24D-08 1.22D-05. 58 vectors produced by pass 7 Test12= 2.96D-14 1.00D-09 XBig12= 1.71D-10 1.07D-06. 5 vectors produced by pass 8 Test12= 2.96D-14 1.00D-09 XBig12= 1.33D-12 8.66D-08. 3 vectors produced by pass 9 Test12= 2.96D-14 1.00D-09 XBig12= 1.17D-14 7.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.48D-14 Solved reduced A of dimension 843 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4978 Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11132 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 2.96D-14 1.00D-09 XBig12= 2.47D+02 7.74D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 2.96D-14 1.00D-09 XBig12= 2.97D+01 8.21D-01. 111 vectors produced by pass 2 Test12= 2.96D-14 1.00D-09 XBig12= 1.02D+00 1.91D-01. 111 vectors produced by pass 3 Test12= 2.96D-14 1.00D-09 XBig12= 2.10D-02 1.98D-02. 111 vectors produced by pass 4 Test12= 2.96D-14 1.00D-09 XBig12= 2.63D-04 2.13D-03. 111 vectors produced by pass 5 Test12= 2.96D-14 1.00D-09 XBig12= 2.75D-06 2.12D-04. 111 vectors produced by pass 6 Test12= 2.96D-14 1.00D-09 XBig12= 2.24D-08 1.22D-05. 58 vectors produced by pass 7 Test12= 2.96D-14 1.00D-09 XBig12= 1.72D-10 1.09D-06. 5 vectors produced by pass 8 Test12= 2.96D-14 1.00D-09 XBig12= 1.33D-12 8.96D-08. 3 vectors produced by pass 9 Test12= 2.96D-14 1.00D-09 XBig12= 1.17D-14 7.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.26D-14 Solved reduced A of dimension 843 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4983 Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11132 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 2.96D-14 1.00D-09 XBig12= 2.47D+02 7.74D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 2.96D-14 1.00D-09 XBig12= 2.98D+01 8.22D-01. 111 vectors produced by pass 2 Test12= 2.96D-14 1.00D-09 XBig12= 1.03D+00 1.91D-01. 111 vectors produced by pass 3 Test12= 2.96D-14 1.00D-09 XBig12= 2.10D-02 1.98D-02. 111 vectors produced by pass 4 Test12= 2.96D-14 1.00D-09 XBig12= 2.63D-04 2.13D-03. 111 vectors produced by pass 5 Test12= 2.96D-14 1.00D-09 XBig12= 2.75D-06 2.12D-04. 111 vectors produced by pass 6 Test12= 2.96D-14 1.00D-09 XBig12= 2.24D-08 1.22D-05. 58 vectors produced by pass 7 Test12= 2.96D-14 1.00D-09 XBig12= 1.72D-10 1.09D-06. 5 vectors produced by pass 8 Test12= 2.96D-14 1.00D-09 XBig12= 1.33D-12 8.92D-08. 3 vectors produced by pass 9 Test12= 2.96D-14 1.00D-09 XBig12= 1.17D-14 7.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 843 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4983 Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11132 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 2.96D-14 1.00D-09 XBig12= 2.47D+02 7.74D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 2.96D-14 1.00D-09 XBig12= 2.98D+01 8.22D-01. 111 vectors produced by pass 2 Test12= 2.96D-14 1.00D-09 XBig12= 1.03D+00 1.91D-01. 111 vectors produced by pass 3 Test12= 2.96D-14 1.00D-09 XBig12= 2.10D-02 1.98D-02. 111 vectors produced by pass 4 Test12= 2.96D-14 1.00D-09 XBig12= 2.63D-04 2.13D-03. 111 vectors produced by pass 5 Test12= 2.96D-14 1.00D-09 XBig12= 2.75D-06 2.12D-04. 111 vectors produced by pass 6 Test12= 2.96D-14 1.00D-09 XBig12= 2.24D-08 1.22D-05. 58 vectors produced by pass 7 Test12= 2.96D-14 1.00D-09 XBig12= 1.72D-10 1.09D-06. 5 vectors produced by pass 8 Test12= 2.96D-14 1.00D-09 XBig12= 1.33D-12 8.93D-08. 3 vectors produced by pass 9 Test12= 2.96D-14 1.00D-09 XBig12= 1.17D-14 7.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 843 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -583.872772322714 -583.932297116017 -0.059524793304 -583.989257118175 -0.056960002158 -584.010689806305 -0.021432688130 -584.013489528780 -0.002799722474 -584.015383689203 -0.001894160423 -584.016026248870 -0.000642559668 -584.016275760797 -0.000249511926 -584.016361000821 -0.000085240025 -584.016402586489 -0.000041585668 -584.016419685603 -0.000017099114 -584.016427275586 -0.000007589983 -584.016429216098 -0.000001940512 -584.016430051235 -0.000000835137 -584.016430258520 -0.000000207285 -584.016430312624 -0.000000054105 -584.016430322745 -0.000000010121 -584.016430323329 -0.000000000584 -584.016430323372 -0.000000000043 -584.016430323396 -0.000000000024 -584.016430323398 -0.000000000001 -584.016430323 21 0.4983 5.767632480598e+02 -3.467256445060e+03 1.247272461680e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220992352 LenY= 3220879686 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. 0.4983 Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11132 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 2.96D-14 1.00D-09 XBig12= 2.47D+02 7.74D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 2.96D-14 1.00D-09 XBig12= 2.98D+01 8.22D-01. 111 vectors produced by pass 2 Test12= 2.96D-14 1.00D-09 XBig12= 1.03D+00 1.91D-01. 111 vectors produced by pass 3 Test12= 2.96D-14 1.00D-09 XBig12= 2.10D-02 1.98D-02. 111 vectors produced by pass 4 Test12= 2.96D-14 1.00D-09 XBig12= 2.63D-04 2.13D-03. 111 vectors produced by pass 5 Test12= 2.96D-14 1.00D-09 XBig12= 2.75D-06 2.12D-04. 111 vectors produced by pass 6 Test12= 2.96D-14 1.00D-09 XBig12= 2.24D-08 1.22D-05. 58 vectors produced by pass 7 Test12= 2.96D-14 1.00D-09 XBig12= 1.72D-10 1.09D-06. 5 vectors produced by pass 8 Test12= 2.96D-14 1.00D-09 XBig12= 1.33D-12 8.93D-08. 3 vectors produced by pass 9 Test12= 2.96D-14 1.00D-09 XBig12= 1.17D-14 7.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.01D-14 Solved reduced A of dimension 843 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.91 Bohr**3. 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0.101 0.843 -0.883 0.095 0.788 26 H 1 0.3331 0.8969 -0.291 0.3119 0.1864 0.9316 0.8898 -0.4011 -0.2176 -0.0082 -0.0039 0.0121 -4.371 -2.067 6.438 -1.56 -0.738 2.297 -1.458 -0.69 2.148 27 H 1 0.5113 0.0887 0.8548 0.711 -0.6024 -0.3628 0.4827 0.7933 -0.3711 -0.0041 0.001 0.0031 -2.195 0.533 1.662 -0.783 0.19 0.593 -0.732 0.178 0.554 28 H 1 -0.5479 0.8303 -0.102 0.5486 0.4486 0.7056 -0.6316 -0.3306 0.7013 -0.0039 8.0E-4 0.0031 -2.074 0.404 1.67 -0.74 0.144 0.596 -0.692 0.135 0.557 29 H 1 -0.2212 -0.2719 0.9365 0.9409 0.1928 0.2783 -0.2563 0.9428 0.2132 -0.006 0.0023 0.0036 -3.176 1.245 1.931 -1.133 0.444 0.689 -1.059 0.415 0.644 30 H 1 0.1927 0.7923 -0.5788 0.9535 -0.2904 -0.0801 0.2316 0.5365 0.8115 -0.0059 0.0024 0.0035 -3.136 1.283 1.853 -1.119 0.458 0.661 -1.046 0.428 0.618 31 H 1 -0.4651 -0.2475 0.8499 -0.5255 0.8499 -0.0401 0.7124 0.4652 0.5254 -0.0075 -0.0022 0.0097 -4.003 -1.156 5.159 -1.428 -0.412 1.841 -1.335 -0.386 1.721 32 H 1 -0.6762 0.7056 0.212 0.1459 -0.1539 0.9773 0.7221 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AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;24;25;4;5;6;7;9;10;12;13;14;17;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6108,-.1773,-.9705;-.5149,-1.9494,.7802;.2526,-1.4035,-.4653;-.8593,-.259,-2.0385;-.0862,.7774,-.8092;.3639,-2.1723,-1.2462;1.2651,-1.0859,-.1721;-1.1582,-.6551,1.3027;-1.8665,-.8221,2.1254;-.4329,.1151,1.6071;-1.8105,-2.6951,.3513;-2.3437,-3.0757,1.2411;-1.632,-3.557,-.3106;.1307,-2.5158,1.4707;-1.8051,-.3835,-.0559;-2.5137,-1.5578,-.4084;-2.6641,-1.7305,-1.4806;-4.8941,-.3324,-1.0285;-4.6211,-1.4782,-.0297;-4.9398,-2.9314,-.4515;-6.477,-2.8189,-.3221;-4.6089,-1.1213,1.4725;-6.1426,-1.1288,1.6713;-6.384,-1.3901,.1931;-6.4174,-.2234,-.7775;-4.6327,-.6229,-2.0589;-4.3,.5607,-.772;-4.5781,-3.1624,-1.4663;-4.4858,-3.6616,.236;-7.0167,-2.8982,-1.2781;-6.9384,-3.5219,.3883;-4.1379,-.1381,1.629;-4.0653,-1.8585,2.0836;-6.5717,-.1836,2.0375;-6.5081,-1.9421,2.3166;-6.7342,.7221,-.3118;-7.0465,-.3966,-1.6638; Gaussian 16 GINC-N7012 ZW519 ABO_L-TS ES64L-G16RevC.02 105 C1[X(C15H22)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;24;25;4;5;6;7;9;10;12;13;14;17;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6108,-.1773,-.9705;-.5149,-1.9494,.7802;.2526,-1.4035,-.4653;-.8593,-.259,-2.0385;-.0862,.7774,-.8092;.3639,-2.1723,-1.2462;1.2651,-1.0859,-.1721;-1.1582,-.6551,1.3027;-1.8665,-.8221,2.1254;-.4329,.1151,1.6071;-1.8105,-2.6951,.3513;-2.3437,-3.0757,1.2411;-1.632,-3.557,-.3106;.1307,-2.5158,1.4707;-1.8051,-.3835,-.0559;-2.5137,-1.5578,-.4084;-2.6641,-1.7305,-1.4806;-4.8941,-.3324,-1.0285;-4.6211,-1.4782,-.0297;-4.9398,-2.9314,-.4515;-6.477,-2.8189,-.3221;-4.6089,-1.1213,1.4725;-6.1426,-1.1288,1.6713;-6.384,-1.3901,.1931;-6.4174,-.2234,-.7775;-4.6327,-.6229,-2.0589;-4.3,.5607,-.772;-4.5781,-3.1624,-1.4663;-4.4858,-3.6616,.236;-7.0167,-2.8982,-1.2781;-6.9384,-3.5219,.3883;-4.1379,-.1381,1.629;-4.0653,-1.8585,2.0836;-6.5717,-.1836,2.0375;-6.508,-1.9421,2.3166;-6.7342,.7221,-.3118;-7.0465,-.3966,-1.6638; ABO_L-TS Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 12 12 12 1 1 1 1 12 1 1 12 1 1 1 12 12 1 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 1 1 1 0 1 1 0 1 1 1 0 0 1 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Structure from the checkpoint file: "ABO_L-TS.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 2 2 2 3 3 8 8 8 11 11 11 12 15 16 16 18 18 18 18 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 25 25 3 4 5 15 3 8 11 14 6 7 9 10 15 12 13 16 28 16 17 19 19 25 26 27 20 22 21 28 29 24 30 31 23 32 33 24 34 35 25 36 37 1.5825 1.0995 1.1013 1.5184 1.5615 1.5369 1.5552 1.102 1.1015 1.1008 1.0984 1.1009 1.529 1.105 1.1012 1.5378 3.5113 1.4161 1.0965 2.1426 1.5444 1.5477 1.102 1.1029 1.5464 1.5441 1.5467 1.1018 1.1009 1.5217 1.1007 1.1008 1.5466 1.1013 1.101 1.5205 1.1007 1.1006 1.518 1.1005 1.1005 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 3 3 3 4 4 5 3 3 3 8 8 11 1 1 1 2 2 6 2 2 2 9 9 10 2 2 2 12 12 13 11 1 1 8 11 11 11 15 15 17 19 19 19 25 25 26 16 16 16 18 18 20 19 19 19 21 21 28 20 20 20 24 24 30 19 19 19 23 23 32 22 22 22 24 24 34 21 21 23 18 18 18 24 24 36 12 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 12 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 28 4 5 15 5 15 15 8 11 14 11 14 14 2 6 7 6 7 7 9 10 15 10 15 15 12 13 16 13 16 16 28 8 16 16 15 17 19 17 19 19 25 26 27 26 27 27 18 20 22 20 22 22 21 28 29 28 29 29 24 30 31 30 31 31 23 32 33 32 33 33 24 34 35 34 35 35 23 25 25 24 36 37 36 37 37 20 112.0776 111.4071 97.5643 108.3238 113.4087 113.8369 100.5118 110.9261 113.0475 98.5636 117.7144 114.4807 104.914 111.6882 111.3027 111.7812 109.9115 107.2929 113.3588 114.0392 91.4116 108.9074 114.8204 113.5934 110.1859 113.9547 99.3539 107.0155 115.5829 110.8598 72.2223 103.0955 110.8653 106.591 105.1624 115.4278 112.9509 116.2732 114.6633 92.505 96.9726 111.5409 110.795 113.8113 115.8157 107.6483 95.002 96.8684 99.9474 118.971 117.3333 118.958 96.5283 112.3683 111.5909 114.7449 113.9496 107.4956 92.0551 114.1707 115.0941 113.0591 113.9992 107.9982 96.6655 110.3598 112.9008 114.2124 114.516 107.9272 91.9073 115.1608 114.0904 114.1492 112.975 108.0658 120.0129 120.2561 119.5422 91.598 114.3612 114.8912 113.3323 113.9863 108.1455 59.5775 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 4 4 4 5 5 5 15 15 15 3 3 4 4 5 5 8 8 8 11 11 11 14 14 14 3 3 3 11 11 11 14 14 14 3 3 3 8 8 8 14 14 14 2 2 9 9 10 10 2 13 16 2 2 2 12 12 12 13 13 13 11 1 1 1 8 8 8 11 11 11 15 15 15 17 17 17 25 25 25 26 26 26 27 27 27 19 19 19 26 26 26 27 27 27 16 16 16 18 18 18 22 22 22 16 16 16 18 18 18 20 20 20 19 19 19 28 28 28 29 29 29 19 21 29 20 20 30 30 31 31 19 19 19 32 32 32 33 33 33 22 22 34 34 35 35 21 21 21 23 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 3 3 3 3 3 3 3 3 3 15 15 15 15 15 15 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 12 12 12 16 16 16 16 16 16 16 16 16 28 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 25 25 25 25 25 25 25 25 25 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 21 28 28 28 24 24 24 24 24 24 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 2 6 7 2 6 7 2 6 7 8 16 8 16 8 16 1 6 7 1 6 7 1 6 7 9 10 15 9 10 15 9 10 15 12 13 16 12 13 16 12 13 16 1 16 1 16 1 16 28 28 28 15 17 19 15 17 19 15 17 19 20 11 17 19 11 17 19 18 20 22 18 20 22 18 20 22 16 20 22 16 20 22 16 20 22 24 36 37 24 36 37 24 36 37 21 28 29 21 28 29 21 28 29 23 32 33 23 32 33 23 32 33 24 30 31 24 30 31 24 30 31 12 12 12 23 25 23 25 23 25 24 34 35 24 34 35 24 34 35 21 25 21 25 21 25 18 36 37 18 36 37 -127.1607 -5.8834 114.0138 111.2777 -127.445 -7.5478 -8.0598 113.2175 -126.8853 45.0602 -68.6685 163.1371 49.4084 -72.4046 173.8667 -30.4196 -151.6358 89.3384 73.0598 -48.1564 -167.1822 -156.7881 81.9957 -37.0301 172.6559 -61.9546 54.7492 59.3714 -175.2391 -58.5352 -64.1654 61.2242 177.928 -179.9799 59.7215 -58.188 -75.2001 164.5014 46.5918 50.6261 -69.6724 172.418 -64.1026 52.6973 179.2583 -63.9418 52.9891 169.789 164.1896 -71.4151 52.5971 -13.6052 115.9369 -139.3556 104.2079 -126.2499 -21.5425 -133.8117 -4.2696 100.4379 -145.0801 86.5117 -42.5298 -148.8083 -24.9929 -154.0344 99.6871 -175.9108 -55.8926 65.1876 63.6252 -176.3565 -55.2763 -56.8815 63.1367 -175.7831 -179.3291 79.9704 -75.4168 61.6224 -39.0781 165.5347 -58.2822 -158.9827 45.6301 -2.8148 113.7734 -120.2836 114.4617 -128.9501 -3.0071 -119.9755 -3.3873 122.5557 -174.2279 -54.0502 66.7792 -74.6104 45.5674 166.3968 80.375 -159.4473 -38.6179 -178.2852 62.7814 -58.0942 80.7448 -38.1886 -159.0643 -74.6457 166.4208 45.5452 -3.1266 113.3415 -120.9151 -121.4543 -4.9862 120.7573 114.0092 -129.5227 -3.7793 77.5473 -173.4843 -45.6098 -84.57 90.4143 158.0059 -27.0099 34.149 -150.8668 -3.5985 -121.4962 112.6775 112.2897 -5.608 -131.4343 -122.5391 119.5632 -6.2631 90.3316 -84.6886 -150.9094 34.0705 -26.9078 158.072 -85.0203 157.5002 33.2266 89.9876 -27.492 -151.7656 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.10501 0.00054 0.00160 0.00402 0.00431 0.00517 0.00596 0.01209 0.01674 0.01770 0.02011 0.02084 0.02145 0.02196 0.02333 0.02542 0.02616 0.02813 0.03040 0.03186 0.03279 0.03522 0.03782 0.03846 0.03894 0.03932 0.04023 0.04064 0.04156 0.04237 0.04404 0.04463 0.04492 0.04519 0.04664 0.04894 0.04987 0.05274 0.05370 0.05517 0.05639 0.05865 0.05934 0.05941 0.06062 0.06131 0.06198 0.06290 0.06531 0.06726 0.07300 0.07345 0.07498 0.07547 0.07734 0.07958 0.08188 0.08584 0.09599 0.09851 0.10455 0.11210 0.11526 0.15549 0.17473 0.18799 0.19551 0.19772 0.20167 0.20503 0.21798 0.21936 0.22480 0.22543 0.22794 0.23536 0.25164 0.25752 0.28377 0.28425 0.29081 0.30513 0.31157 0.32887 0.33526 0.33596 0.33733 0.33754 0.33778 0.33829 0.33837 0.33885 0.33936 0.33953 0.33990 0.34011 0.34067 0.34130 0.34147 0.34154 0.34274 0.34430 0.34521 0.34898 0.35190 R20 R18 D103 D81 D101 1 0.60625 -0.16808 0.13613 0.13213 0.13158 D108 D102 D78 D107 D112 Angle between quadratic step and forces= 84.91 degrees. 1 2 0.00000391 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 2.99043 2.07773 2.08114 2.86934 2.95082 2.90438 2.93881 2.08253 2.08151 2.08028 2.07562 2.08041 2.88936 2.08815 2.08102 2.90610 6.63547 2.67610 2.07201 4.04902 2.91841 2.92465 2.08255 2.08423 2.92228 2.91792 2.92284 2.08218 2.08032 2.87562 2.07996 2.08026 2.92273 2.08120 2.08064 2.87327 2.08006 2.07990 2.86861 2.07963 2.07973 1.95612 1.94442 1.70282 1.89061 1.97936 1.98683 1.75426 1.93603 1.97305 1.72026 2.05450 1.99806 1.83110 1.94933 1.94260 1.95095 1.91832 1.87261 1.97848 1.99036 1.59543 1.90079 2.00399 1.98258 1.92311 1.98889 1.73405 1.86777 2.01730 1.93487 1.26052 1.79936 1.93496 1.86036 1.83543 2.01459 1.97137 2.02935 2.00125 1.61452 1.69249 1.94676 1.93374 1.98638 2.02137 1.87882 1.65810 1.69067 1.74441 2.07644 2.04785 2.07621 1.68474 1.96120 1.94763 2.00268 1.98880 1.87615 1.60667 1.99265 2.00877 1.97325 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2.91792 2.92284 2.08218 2.08032 2.87562 2.07996 2.08026 2.92273 2.08120 2.08064 2.87327 2.08006 2.07990 2.86861 2.07963 2.07973 1.95612 1.94442 1.70282 1.89061 1.97936 1.98683 1.75426 1.93603 1.97305 1.72026 2.05450 1.99807 1.83110 1.94933 1.94260 1.95095 1.91832 1.87261 1.97848 1.99036 1.59543 1.90079 2.00399 1.98258 1.92311 1.98888 1.73405 1.86777 2.01730 1.93487 1.26052 1.79936 1.93496 1.86036 1.83543 2.01459 1.97137 2.02935 2.00125 1.61452 1.69249 1.94676 1.93374 1.98638 2.02136 1.87882 1.65810 1.69067 1.74441 2.07644 2.04785 2.07621 1.68474 1.96120 1.94763 2.00267 1.98880 1.87615 1.60667 1.99265 2.00877 1.97325 1.98966 1.88492 1.68713 1.92614 1.97049 1.99338 1.99868 1.88369 1.60409 2.00994 1.99125 1.99228 1.97178 1.88610 2.09462 2.09886 2.08640 1.59869 1.99598 2.00523 1.97802 1.98944 1.88750 1.03982 -2.21937 -0.10269 1.98992 1.94216 -2.22434 -0.13174 -0.14067 1.97602 -2.21457 0.78645 -1.19849 2.84728 0.86234 -1.26370 3.03455 -0.53092 -2.64654 1.55925 1.27513 -0.84049 -2.91788 -2.73647 1.43110 -0.64630 3.01341 -1.08131 0.95555 1.03623 -3.05850 -1.02163 -1.11990 1.06856 3.10543 -3.14124 1.04234 -1.01557 -1.31249 2.87109 0.81318 0.88359 -1.21601 3.00926 -1.11880 0.91974 3.12865 -1.11600 0.92483 2.96338 2.86565 -1.24643 0.91799 -0.23746 2.02348 -2.43221 1.81877 -2.20348 -0.37599 -2.33546 -0.07452 1.75297 -2.53213 1.50992 -0.74228 -2.59719 -0.43621 -2.68841 1.73987 -3.07023 -0.97552 1.13773 1.11046 -3.07801 -0.96476 -0.99278 1.10194 -3.06800 -3.12988 1.39575 -1.31627 1.07551 -0.68204 2.88912 -1.01722 -2.77477 0.79639 -0.04913 1.98572 -2.09935 1.99773 -2.25060 -0.05248 -2.09397 -0.05912 2.13900 -3.04085 -0.94336 1.16551 -1.30220 0.79530 2.90417 1.40281 -2.78288 -0.67401 -3.11166 1.09575 -1.01393 1.40926 -0.66652 -2.77619 -1.30281 2.90460 0.79492 -0.05457 1.97818 -2.11037 -2.11978 -0.08703 2.10761 1.98984 -2.26060 -0.06596 1.35345 -3.02787 -0.79604 -1.47602 1.57802 2.75772 -0.47141 0.59601 -2.63312 -0.06281 -2.12051 1.96659 1.95982 -0.09788 -2.29397 -2.13871 2.08677 -0.10932 1.57658 -1.47809 -2.63386 0.59465 -0.46963 2.75888 -1.48388 2.74890 0.57992 1.57058 -0.47983 -2.64881 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000016 0.000004 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.962937e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 2 2 2 3 3 8 8 8 11 11 11 12 15 16 16 18 18 18 18 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 25 25 3 4 5 15 3 8 11 14 6 7 9 10 15 12 13 16 28 16 17 19 19 25 26 27 20 22 21 28 29 24 30 31 23 32 33 24 34 35 25 36 37 1.5825 1.0995 1.1013 1.5184 1.5615 1.5369 1.5552 1.102 1.1015 1.1008 1.0984 1.1009 1.529 1.105 1.1012 1.5378 3.5113 1.4161 1.0965 2.1426 1.5444 1.5477 1.102 1.1029 1.5464 1.5441 1.5467 1.1018 1.1009 1.5217 1.1007 1.1008 1.5466 1.1013 1.101 1.5205 1.1007 1.1006 1.518 1.1005 1.1005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 3 3 3 4 4 5 3 3 3 8 8 11 1 1 1 2 2 6 2 2 2 9 9 10 2 2 2 12 12 13 11 1 1 8 11 11 11 15 15 17 19 19 19 25 25 26 16 16 16 18 18 20 19 19 19 21 21 28 20 20 20 24 24 30 19 19 19 23 23 32 22 22 22 24 24 34 21 21 23 18 18 18 24 24 36 12 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 12 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 28 4 5 15 5 15 15 8 11 14 11 14 14 2 6 7 6 7 7 9 10 15 10 15 15 12 13 16 13 16 16 28 8 16 16 15 17 19 17 19 19 25 26 27 26 27 27 18 20 22 20 22 22 21 28 29 28 29 29 24 30 31 30 31 31 23 32 33 32 33 33 24 34 35 34 35 35 23 25 25 24 36 37 36 37 37 20 112.0776 111.4071 97.5643 108.3238 113.4087 113.8369 100.5118 110.9261 113.0475 98.5636 117.7144 114.4807 104.914 111.6882 111.3027 111.7812 109.9115 107.2929 113.3588 114.0392 91.4116 108.9074 114.8204 113.5934 110.1859 113.9547 99.3539 107.0155 115.5829 110.8598 72.2223 103.0955 110.8653 106.591 105.1624 115.4278 112.9509 116.2732 114.6633 92.505 96.9726 111.5409 110.795 113.8113 115.8157 107.6483 95.002 96.8684 99.9474 118.971 117.3333 118.958 96.5283 112.3683 111.5909 114.7449 113.9496 107.4956 92.0551 114.1707 115.0941 113.0591 113.9992 107.9982 96.6655 110.3598 112.9008 114.2124 114.516 107.9272 91.9073 115.1608 114.0904 114.1492 112.975 108.0658 120.0129 120.2561 119.5422 91.598 114.3612 114.8912 113.3323 113.9863 108.1455 59.5775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 4 4 4 5 5 5 15 15 15 3 3 4 4 5 5 8 8 8 11 11 11 14 14 14 3 3 3 11 11 11 14 14 14 3 3 3 8 8 8 14 14 14 2 2 9 9 10 10 2 13 16 2 2 2 12 12 12 13 13 13 11 1 1 1 8 8 8 11 11 11 15 15 15 17 17 17 25 25 25 26 26 26 27 27 27 19 19 19 26 26 26 27 27 27 16 16 16 18 18 18 22 22 22 16 16 16 18 18 18 20 20 20 19 19 19 28 28 28 29 29 29 19 21 29 20 20 30 30 31 31 19 19 19 32 32 32 33 33 33 22 22 34 34 35 35 21 21 21 23 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 3 3 3 3 3 3 3 3 3 15 15 15 15 15 15 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 12 12 12 16 16 16 16 16 16 16 16 16 28 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 25 25 25 25 25 25 25 25 25 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 21 28 28 28 24 24 24 24 24 24 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 2 6 7 2 6 7 2 6 7 8 16 8 16 8 16 1 6 7 1 6 7 1 6 7 9 10 15 9 10 15 9 10 15 12 13 16 12 13 16 12 13 16 1 16 1 16 1 16 28 28 28 15 17 19 15 17 19 15 17 19 20 11 17 19 11 17 19 18 20 22 18 20 22 18 20 22 16 20 22 16 20 22 16 20 22 24 36 37 24 36 37 24 36 37 21 28 29 21 28 29 21 28 29 23 32 33 23 32 33 23 32 33 24 30 31 24 30 31 24 30 31 12 12 12 23 25 23 25 23 25 24 34 35 24 34 35 24 34 35 21 25 21 25 21 25 18 36 37 18 36 -127.1607 -5.8834 114.0138 111.2777 -127.445 -7.5478 -8.0598 113.2175 -126.8853 45.0602 -68.6685 163.1371 49.4084 -72.4046 173.8667 -30.4196 -151.6358 89.3384 73.0598 -48.1564 -167.1822 -156.7881 81.9957 -37.0301 172.6559 -61.9546 54.7492 59.3714 -175.2391 -58.5352 -64.1654 61.2242 177.928 -179.9799 59.7215 -58.188 -75.2001 164.5014 46.5918 50.6261 -69.6724 172.418 -64.1026 52.6973 179.2583 -63.9418 52.9891 169.789 164.1896 -71.4151 52.5971 -13.6052 115.9369 -139.3556 104.2079 -126.2499 -21.5425 -133.8117 -4.2696 100.4379 -145.0801 86.5117 -42.5298 -148.8083 -24.9929 -154.0344 99.6871 -175.9108 -55.8926 65.1876 63.6252 -176.3565 -55.2763 -56.8815 63.1367 -175.7831 -179.3291 79.9704 -75.4168 61.6224 -39.0781 165.5347 -58.2822 -158.9827 45.6301 -2.8148 113.7734 -120.2836 114.4617 -128.9501 -3.0071 -119.9755 -3.3873 122.5557 -174.2279 -54.0502 66.7792 -74.6104 45.5674 166.3968 80.375 -159.4473 -38.6179 -178.2852 62.7814 -58.0942 80.7448 -38.1886 -159.0643 -74.6457 166.4208 45.5452 -3.1266 113.3415 -120.9151 -121.4543 -4.9862 120.7573 114.0092 -129.5227 -3.7793 77.5473 -173.4843 -45.6098 -84.57 90.4143 158.0059 -27.0099 34.149 -150.8668 -3.5985 -121.4962 112.6775 112.2897 -5.608 -131.4343 -122.5391 119.5632 -6.2631 90.3316 -84.6886 -150.9094 34.0705 -26.9078 158.072 -85.0203 157.5002 33.2266 89.9876 -27.492 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 335 A 320 A 320 529 335 56 56 1059.2402465012 37 37 37 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 -0.0359415043 0.000000 2.492875 0.000000 1.582465 1.561504 0.000000 1.099490 3.304649 2.240759 0.000000 1.101293 3.185183 2.233658 1.784120 0.000000 2.237363 2.219913 1.101488 2.405073 3.015654 0.000000 2.231993 2.195675 1.100839 2.946127 2.388175 1.773698 0.000000 2.386488 1.536932 2.382463 3.377776 2.767876 3.333956 2.869312 0.000000 3.402550 2.215225 3.397080 4.320824 3.786775 4.262052 3.892913 1.098372 0.000000 2.600312 2.225461 2.659066 3.689482 2.529319 3.742737 2.736956 1.100906 1.789434 0.000000 3.086359 1.555152 2.567381 3.542623 4.047022 2.748254 3.510359 2.343604 2.580545 3.372289 0.000000 4.036694 2.196698 3.528324 4.570875 4.913933 3.785995 4.356613 2.696055 2.467534 3.737177 1.105001 0.000000 3.591733 2.240951 2.865901 3.802559 4.628754 2.603118 3.810324 3.353839 3.670010 4.312732 1.101228 1.773671 0.000000 3.460923 1.102028 2.236100 4.288049 4.011266 2.748394 2.455713 2.269806 2.699276 2.694041 2.247962 2.547315 2.713630 0.000000 1.518387 2.194478 2.332873 2.200200 2.206791 3.053076 3.151653 1.528986 2.225793 2.212967 2.347256 3.036515 3.188468 3.259555 0.000000 2.417155 2.358150 2.771170 2.661049 3.392162 3.059367 3.815410 2.362150 2.716670 3.345236 1.537841 2.248014 2.187171 3.382475 1.416133 0.000000 2.624595 3.127026 3.105702 2.394542 3.658718 3.069054 4.191222 3.342295 3.803309 4.233080 2.239459 3.052908 2.402250 4.139823 2.140629 1.096459 0.000000 4.286529 5.006359 5.287120 4.160006 4.939282 5.574892 6.263944 4.415374 4.399326 5.200968 4.122548 4.379689 4.642796 6.021822 3.238943 2.748272 2.670568 0.000000 4.319673 4.211694 4.893692 4.435397 5.124520 5.177975 5.900921 3.800515 3.558499 4.770623 3.086365 3.058335 3.651758 5.089898 3.021371 2.142647 2.449188 1.544358 0.000000 5.156996 4.696900 5.412600 5.129437 6.118926 5.416373 6.479559 4.749633 4.531573 5.816490 3.239292 3.102469 3.369452 5.438501 4.058921 2.788332 2.771323 2.662693 1.546404 0.000000 6.466099 6.125132 6.878349 6.407634 7.349388 6.933224 7.935078 5.967519 5.588813 6.990127 4.716481 4.426457 4.900949 6.853269 5.275291 4.160019 4.130958 3.031040 2.308143 1.546701 0.000000 4.779548 4.233827 5.241049 5.208667 5.409816 5.764027 6.099925 3.486112 2.834869 4.357255 3.400764 3.000681 4.239583 4.940428 3.277401 2.849245 3.588080 2.638023 1.544097 2.662292 3.097199 0.000000 6.203710 5.756619 6.748324 6.514092 6.816720 7.206630 7.633764 5.020426 4.311151 5.844063 4.792049 4.290375 5.492756 6.427956 4.727885 4.204608 4.732545 3.079341 2.308837 3.033540 2.634780 1.546641 0.000000 6.012845 5.924812 6.669195 6.064787 6.735367 6.943847 7.663810 5.392584 4.946187 6.299296 4.758709 4.501504 5.247006 6.733540 4.694816 3.920369 4.093221 2.197867 1.779113 2.208325 1.521712 2.204647 1.520471 0.000000 5.809991 6.343885 6.780815 5.699504 6.409941 7.071343 7.754409 5.672072 5.431084 6.451051 5.348615 5.367088 5.850798 7.292963 4.671151 4.142020 4.105216 1.547657 2.315293 3.102099 2.635863 3.023241 2.625308 1.518006 0.000000 4.190300 5.174542 5.197616 3.790990 4.918719 5.294033 6.209493 4.834568 5.020002 5.623457 4.250629 4.705911 4.546423 6.223411 3.473433 2.844053 2.331567 1.102039 2.202116 2.829708 3.352647 3.566542 4.055951 2.954144 2.233137 0.000000 3.767476 4.799582 4.967676 3.756909 4.219532 5.426353 5.834406 3.956311 4.028481 4.562139 4.249637 4.593748 4.928129 5.841647 2.761950 2.794833 2.903000 1.102929 2.193385 3.564647 4.045173 2.821747 3.495650 3.013284 2.257959 1.779870 0.000000 4.989536 4.798623 5.237495 4.752529 6.010921 5.044953 6.334741 5.064472 5.072491 6.113133 3.343830 3.511340 3.189167 5.587112 4.171452 2.820562 2.390362 2.881081 2.214112 1.101844 2.243445 3.578226 4.053151 3.025882 3.534924 2.608302 3.797482 0.000000 5.348907 4.358342 5.295572 5.468265 6.336671 5.285245 6.314500 4.609697 4.300407 5.706938 2.846839 2.437589 2.907552 4.914136 4.244645 2.954670 3.161380 3.584573 2.203660 1.100857 2.233054 2.827928 3.349673 2.960533 4.071810 3.810697 4.344853 1.776307 0.000000 6.966589 6.885478 7.465801 6.742235 7.858929 7.416278 8.549601 6.783344 6.513020 7.794337 5.459023 5.311744 5.510503 7.667276 5.914269 4.778131 4.511057 3.339328 3.051906 2.235594 1.100670 4.064637 3.548798 2.199803 2.786509 3.386770 4.427296 2.460134 3.046434 0.000000 7.284988 6.624750 7.545019 7.313802 8.177488 7.603722 8.575863 6.516520 6.002592 7.552161 5.194296 4.694408 5.352401 7.221886 6.033048 4.906185 4.997176 4.044671 3.117939 2.246845 1.100827 3.516404 2.829495 2.211350 3.537061 4.439516 4.997493 3.023254 2.461345 1.781028 0.000000 4.381748 4.138528 5.026325 4.920837 4.816608 5.715830 5.773615 3.041762 2.423596 3.713781 3.686204 3.463981 4.661622 4.888727 2.888070 2.967270 3.791765 2.769845 2.186421 3.574044 4.057676 1.101323 2.236552 2.945189 3.315812 3.752411 2.505815 4.349803 3.804763 4.935260 4.564184 0.000000 4.907956 3.783210 5.034748 5.461592 5.581235 5.550137 5.839405 3.241824 2.431253 4.161363 2.964049 2.270568 3.812942 4.291197 3.444089 2.950958 3.831948 3.563907 2.218025 2.888348 3.539223 1.101029 2.239996 3.028172 4.048707 4.359957 3.749901 3.816391 2.615657 4.592692 3.727654 1.780917 0.000000 6.676888 6.433002 7.370443 7.017943 7.147705 7.927158 8.192171 5.483432 4.749185 6.161173 5.640980 5.184052 6.426077 7.119169 5.209856 4.933414 5.480813 3.498144 3.123171 4.050723 3.538582 2.247504 1.100718 2.211969 2.819539 4.553420 3.688902 5.012424 4.437657 4.308175 3.741409 2.468252 3.014831 0.000000 6.978342 6.186926 7.330452 7.328599 7.642455 7.744008 8.206598 5.595098 4.778642 6.453171 5.147507 4.447839 5.769404 6.716941 5.493233 4.850593 5.407361 4.047954 3.046482 3.331687 2.780742 2.234538 1.100633 2.197645 3.540625 4.939892 4.547415 4.418598 3.372685 3.754289 2.529613 3.056927 2.455212 1.781673 0.000000 6.224058 6.856287 7.304604 6.201529 6.666864 7.722256 8.202229 5.966114 5.658580 6.614981 6.029942 6.009251 6.659097 7.796670 5.058029 4.797948 4.893521 2.238617 3.063653 4.072733 3.550320 3.331540 2.776447 2.199707 1.100492 3.045951 2.482617 4.590322 4.956998 3.757665 4.306151 3.353707 4.418182 2.523106 3.749377 0.000000 6.476615 7.144609 7.465069 6.200085 7.110186 7.631590 8.472430 6.598338 6.432094 7.396002 6.062976 6.142653 6.413797 8.113439 5.482472 4.844700 4.584518 2.245049 3.118129 3.511859 2.827040 4.037811 3.532167 2.207676 1.100548 2.456378 3.042220 3.712437 4.563621 2.531401 3.740383 4.401012 5.006755 3.737700 4.303753 1.782320 0.000000 C15H22 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;24;25;4;5;6;7;9;10;12;13;14;17;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9437,-1.4427,-.2588;-2.9382,1.0112,.1801;-3.7412,-.1084,-.5548;-2.6994,-1.9912,-1.1799;-3.5141,-2.1136,.4027;-3.8198,.0876,-1.6359;-4.766,-.1581,-.1559;-2.3563,.2123,1.3571;-1.6345,.7834,1.9565;-3.1169,-.2165,2.0277;-1.6103,1.3237,-.5667;-1.0522,2.1164,-.0366;-1.7506,1.6666,-1.6037;-3.5496,1.8975,.4147;-1.7339,-.8094,.405;-.9703,-.0743,-.5341;-.8194,-.5459,-1.5124;1.3415,-1.5418,-.2997;1.1333,-.021,-.1304;1.5209,.9222,-1.293;3.0514,.8332,-1.0888;1.1144,.5361,1.3096;2.6481,.5853,1.5031;2.8912,-.0472,.142;2.8592,-1.5585,.0025;1.0872,-1.874,-1.3193;.7055,-2.1048,.4038;1.1635,.5544,-2.2682;1.1089,1.9328,-1.1493;3.5873,.333,-1.9098;3.5526,1.7931,-.8905;.5963,-.1634,1.9843;.6129,1.5134,1.3844;3.0323,-.0049,2.3491;3.0584,1.6035,1.5831;3.132,-2.0875,.9282;3.4896,-1.946,-.8122; 1.3838263 0.3831194 0.3734268 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= 335 335 335 335 335 MxSgAt= 37 MxSgA2= 37. 1 open 1 1 1 -584.016430323395 -584.016430323 1 0.4983 5.767632481637e+02 -3.467256444506e+03 1.247272461022e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3220992352 LenY= 3220879686 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. 0.4983 Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11132 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 2.96D-14 1.00D-09 XBig12= 2.47D+02 7.74D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 2.96D-14 1.00D-09 XBig12= 2.98D+01 8.22D-01. 111 vectors produced by pass 2 Test12= 2.96D-14 1.00D-09 XBig12= 1.03D+00 1.91D-01. 111 vectors produced by pass 3 Test12= 2.96D-14 1.00D-09 XBig12= 2.10D-02 1.98D-02. 111 vectors produced by pass 4 Test12= 2.96D-14 1.00D-09 XBig12= 2.63D-04 2.13D-03. 111 vectors produced by pass 5 Test12= 2.96D-14 1.00D-09 XBig12= 2.75D-06 2.12D-04. 111 vectors produced by pass 6 Test12= 2.96D-14 1.00D-09 XBig12= 2.24D-08 1.22D-05. 58 vectors produced by pass 7 Test12= 2.96D-14 1.00D-09 XBig12= 1.72D-10 1.09D-06. 5 vectors produced by pass 8 Test12= 2.96D-14 1.00D-09 XBig12= 1.33D-12 8.93D-08. 3 vectors produced by pass 9 Test12= 2.96D-14 1.00D-09 XBig12= 1.17D-14 7.15D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 843 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 245.837 7.906 139.699 -3.579 -1.251 136.196 227.896 9.932 164.671 -3.324 -2.803 163.475 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 C C C H H H H C H H C H H H C C H C C C C C C C C H H H H H H H H H H H H 13 13 13 1 1 1 1 13 1 1 13 1 1 1 13 13 1 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 -0.01940 0.02467 0.03874 0.00044 0.00010 -0.00031 0.00101 -0.00209 0.00143 0.00074 0.04780 -0.00746 -0.00126 -0.00010 0.27064 -0.15318 0.00444 -0.07852 0.01478 -0.07147 0.02912 -0.07338 0.02832 -0.12523 0.02641 0.00007 -0.00018 -0.00001 0.00012 -0.00120 -0.00142 0.00020 0.00001 -0.00139 -0.00109 -0.00107 -0.00134 -10.90513 13.86875 21.77479 0.97587 0.21769 -0.69408 2.25309 -1.17342 3.19615 1.64750 26.86728 -16.67938 -2.82500 -0.23257 152.12737 -86.10321 9.91292 -44.13373 8.30547 -40.17284 16.36637 -41.24822 15.92074 -70.38912 14.84283 0.14606 -0.40500 -0.01746 0.26129 -2.68212 -3.16311 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9 0.687 1.690 1.467 10 0.696 1.663 1.386 11 0.738 1.545 1.103 12 0.741 1.536 1.084 13 0.747 1.521 1.054 14 0.840 1.285 0.699 15 0.879 1.197 0.601 16 0.912 1.125 0.531 17 0.923 1.102 0.510 18 0.935 1.078 0.488 19 0.956 1.037 0.454 0.123625e+19 18.092106 41.658615 0.560936e+04 3.748913 8.632192 0.100000e+01 0.000000 0.000000 0.112989e+09 8.053036 18.542800 0.195055e+07 6.290157 14.483623 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9784 0.6745 -0.4817 1.2822 -93.4933 -94.3157 -92.6090 -0.5128 0.0289 0.8752 -0.0206 -0.8430 0.8637 -0.5128 0.0289 0.8752 -3.7617 6.5264 -3.7554 5.4479 -0.6522 0.6844 2.6815 -2.8811 0.1972 0.4047 -3409.3998 -717.6471 -611.1092 4.4727 -25.2024 2.6012 4.0655 4.5626 0.5098 -677.9408 -657.1172 -220.2895 -1.0905 2.4760 -6.9426 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 0 1-A -584.0164303 0.498314 0. 0.06836 8.002E-10 1.235E-6 0.3333695 0.3464383 -583.6699921 -583.6690479 -583.7223943 0.0178493,-0.8577302,0.8398809,-0.2815929,0.1862062,0.370435 C01 [X(C15H22)] -0.368233 -0.3447986 -0.0031665 0.1596382 0.0908085 -0.0016134 0.3996142 0.2644506 -0.0461489 -0.2863432 -0.0348314 0.1208075 0.1403512 -0.0943289 0.0823631 -0.0249042 0.0512985 -0.0940595 0.044584 -0.1233476 0.0977451 -0.0960355 -0.0504205 0.0396801 -0.0330375 0.0463822 0.046454 0.0709405 0.0626333 0.0488533 0.0408803 0.0048575 -0.0627676 0.0010519 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