Gaussian 16 GINC-N7011 ZW519 K-TS-cyclohexyne-fo_tight_redo ES64L-G16RevC.02 19-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 31 31 48 48 272 (5D, 7F) def2SVP 87 87 87 C1[X(C13H18)] C1[X(C13H18)] C1[X(C13H18)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 156.13909999999998 0 1 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;20;23;5;6;9;10;11;12;13;14;21;22;24;25;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0C0H0H0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0648,.0194,-.0802;-1.5798,-1.3103,.2947;-1.5758,1.1242,-.3036;-3.0991,-1.1995,-.0392;-1.1308,-2.1517,-.256;-1.4208,-1.5063,1.3689;-3.0484,1.3668,-.3799;-3.7244,.1578,.3244;-3.2254,-1.3715,-1.1217;-3.6422,-2.008,.4758;-3.3697,2.312,.0855;-3.3579,1.4244,-1.4375;-3.6492,.3041,1.4159;-4.8002,.139,.0836;1.2015,-.0034,-.0458;1.4789,1.485,-.309;1.6251,-1.0883,-1.0563;2.7472,-.0734,.5403;1.5689,-.3955,1.3588;2.9129,1.4208,.2801;.7414,2.1415,.1842;1.4564,1.7093,-1.3841;3.0709,-1.1464,-.5042;1.5617,-.7274,-2.0915;1.0418,-2.0205,-.9859;1.2822,.3116,2.1427;1.4024,-1.4447,1.6218;3.7038,1.638,-.4501;3.0982,2.0263,1.1807;3.4033,-2.1102,-.0871;3.8269,-.8085,-1.2256; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9544757.1.houk_pod_xgold.q/Gau-32755.inp" -scrdir="/work/9544757.1.houk_pod_xgold.q/" nproc=12 mem=24GB #p opt=(calcall,ts,noeigen,tight) freq uwb97xd guess=(mix,always) def2 1/5=1,7=10,10=4,11=1,18=20,26=4,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,26=4/3(3) 2/9=110/2 7/8=1,9=1,25=1,44=-1/16 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,26=4/3(-8) 2/9=110/2 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1 7/8=1,9=1,25=1,44=-1/16 99//99 K-TS-cyclohexyne-fo_tight_redo 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 12 12 12 12 1 1 12 12 1 1 1 1 1 1 12 12 12 12 12 12 1 1 12 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 1 1 1 1 1 1 0 0 0 0 0 0 1 1 0 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 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 2 3 4 4 4 5 7 7 7 8 8 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 23 23 2 3 15 4 5 6 7 8 9 10 25 8 11 12 13 14 16 17 18 19 20 21 22 23 24 25 19 20 23 26 27 28 29 30 31 1.4744 1.2376 2.2666 1.5595 1.1013 1.1034 1.4944 1.538 1.1033 1.1018 2.2957 1.5539 1.1015 1.1035 1.1037 1.1026 1.5368 1.5419 1.6545 1.5038 1.5515 1.1036 1.0985 1.5487 1.0981 1.1018 1.4704 1.5257 1.532 1.094 1.0944 1.0981 1.101 1.1016 1.0982 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 2 3 3 3 8 8 11 4 4 4 7 7 13 1 1 1 1 16 16 16 17 17 15 15 15 20 20 21 15 15 15 23 23 24 15 15 19 19 20 15 15 18 18 26 16 16 16 18 18 28 17 17 17 18 18 30 5 1 1 1 2 2 2 2 2 2 3 4 4 4 4 4 4 5 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 25 3 15 15 4 5 6 5 6 6 7 8 9 10 9 10 10 25 8 11 12 11 12 12 7 13 14 13 14 14 16 17 18 19 17 18 19 18 19 20 21 22 21 22 22 23 24 25 24 25 25 20 23 20 23 23 26 27 26 27 27 18 28 29 28 29 29 18 30 31 30 31 31 17 134.9687 109.6534 115.1253 102.8154 114.7989 110.9401 110.1474 111.1881 106.9972 124.1273 114.0902 108.0897 109.1448 108.849 109.6735 106.7252 120.0803 106.2193 113.9061 109.4972 110.4405 110.6703 106.157 113.7355 108.8478 109.2692 108.3869 109.8046 106.5399 99.6795 105.7708 160.0262 105.1314 121.3081 86.1566 111.6149 86.892 111.197 93.5381 112.2675 111.1988 118.2054 113.5147 107.5883 92.8192 111.7588 114.0763 113.7172 116.0804 107.9268 89.9786 89.1683 113.3598 113.2898 123.1395 115.8988 115.9321 117.8565 117.7549 114.0527 90.2833 113.8909 116.3157 112.6664 114.6716 108.2954 91.1203 116.7155 113.3868 114.7314 112.1968 108.0699 124.7228 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 15 15 15 2 15 2 2 2 2 3 3 3 3 1 1 1 5 5 5 6 6 6 1 4 6 1 1 1 2 2 2 9 9 9 10 10 10 2 3 3 3 11 11 11 12 12 12 1 1 1 17 17 17 18 18 18 19 19 19 1 1 1 16 16 16 18 18 18 19 19 19 1 1 16 16 17 17 1 1 16 16 17 17 15 15 15 21 21 21 22 22 22 15 15 15 24 24 24 25 25 25 15 23 24 20 20 23 23 15 15 15 19 19 19 23 23 23 15 15 15 19 19 19 20 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 2 2 2 2 2 2 3 3 15 15 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 5 5 5 7 7 7 8 8 8 8 8 8 8 8 8 25 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 25 25 25 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 4 5 6 4 5 6 7 7 16 17 18 19 16 17 18 19 8 9 10 8 9 10 8 9 10 25 25 25 8 11 12 7 13 14 7 13 14 7 13 14 17 4 13 14 4 13 14 4 13 14 20 21 22 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 23 24 25 20 23 20 23 20 23 26 27 26 27 26 27 18 28 29 18 28 29 18 28 29 18 30 31 18 30 31 18 30 31 5 5 5 26 27 26 27 16 28 29 16 28 29 16 28 29 17 30 31 17 30 31 17 30 31 16.596 136.2144 -102.346 -169.6766 -50.0582 71.3814 -6.9446 179.581 -174.1684 59.2522 -68.4906 -58.4957 0.9338 -125.6456 106.6117 116.6066 -39.7639 81.4579 -162.8287 -162.5595 -41.3377 74.3757 79.0047 -159.7735 -44.0601 31.0184 146.4723 -92.5488 18.5858 140.3742 -100.9507 58.5654 -62.3786 -178.355 -62.2345 176.8215 60.8451 -178.6575 60.3985 -55.5779 -15.8873 -42.8629 78.3387 -165.6493 -166.8366 -45.6349 70.3771 75.9046 -162.8938 -46.8818 159.2152 36.7346 -83.8651 -85.5427 151.9767 31.377 -1.5388 -124.0194 115.3809 48.5801 -73.9005 165.4998 -164.4057 78.6414 -44.1334 83.4921 -33.4608 -156.2356 -0.1007 -117.0536 120.1716 -50.7991 -167.752 69.4732 -106.4061 130.4501 1.5619 -121.5818 123.2454 0.1017 -64.6618 73.0623 42.4655 -179.8105 -178.6689 -40.9448 1.6651 116.7318 -116.2478 119.3087 -125.6246 1.3959 -113.2965 1.7703 128.7907 0.1086 118.6826 -114.7348 115.3873 -126.0387 0.5439 -118.5021 0.072 126.6545 28.3356 134.5174 -96.5048 -34.6599 -177.699 178.8042 35.7651 -1.5436 -117.7092 117.8053 -55.3315 -171.497 64.0175 87.4491 -28.7164 -153.202 -0.1011 -120.3701 115.7967 53.271 -66.998 169.1688 -89.5325 150.1985 26.3653 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 285 A 272 A 451 285 788.3064915409 31 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 2 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.01292 0.00021 0.00172 0.00224 0.00270 0.00352 0.00415 0.00471 0.00564 0.00644 0.01028 0.01601 0.01846 0.01982 0.02313 0.02367 0.02469 0.02816 0.02919 0.03137 0.03203 0.03328 0.03521 0.03719 0.03837 0.03858 0.04046 0.04169 0.04343 0.04357 0.04477 0.04702 0.04871 0.04998 0.05015 0.05051 0.05262 0.05475 0.05798 0.06086 0.06406 0.06488 0.06922 0.06980 0.07236 0.07868 0.08198 0.08645 0.09336 0.10161 0.10571 0.12358 0.12649 0.14743 0.17600 0.18597 0.19858 0.21547 0.23173 0.23248 0.23553 0.24513 0.25868 0.27808 0.28530 0.30212 0.30556 0.31710 0.32406 0.33080 0.33373 0.33481 0.33543 0.33607 0.33791 0.33823 0.33927 0.33964 0.34211 0.34481 0.34595 0.34638 0.34750 0.34840 0.35674 0.35781 0.89230 6.451436607e-15 0.00000000e+00 Linear search 1 2 0.00000329 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 2.78624 2.33871 4.28335 2.94701 2.08109 2.08520 2.82394 2.90647 2.08484 2.08208 4.33837 2.93649 2.08154 2.08530 2.08577 2.08355 2.90417 2.91384 3.12664 2.84176 2.93197 2.08554 2.07581 2.92666 2.07517 2.08214 2.77866 2.88315 2.89510 2.06728 2.06815 2.07514 2.08062 2.08168 2.07535 2.35565 1.91383 2.00929 1.79447 2.00362 1.93627 1.92242 1.94060 1.86745 2.16643 1.99125 1.88652 1.90493 1.89977 1.91416 1.86271 2.09576 1.85388 1.98804 1.91109 1.92755 1.93156 1.85279 1.98506 1.89975 1.90711 1.89171 1.91645 1.85947 1.73973 1.84613 2.79291 1.83483 2.11722 1.50370 1.94804 1.51655 1.94074 1.63256 1.95943 1.94078 2.06307 1.98120 1.87777 1.62000 1.95056 1.99101 1.98474 2.02597 1.88368 1.57043 1.55628 1.97850 1.97729 2.14919 2.02281 2.02339 2.05699 2.05521 1.99059 1.57573 1.98778 2.03009 1.96640 2.00139 1.89011 1.59035 2.03707 1.97897 2.00244 1.95820 1.88618 2.17676 0.28964 2.37736 -1.78630 -2.96146 -0.87374 1.24579 -0.12120 3.13431 -3.04004 1.03389 -1.19576 -1.02120 0.01605 -2.19320 1.86033 2.03489 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2.08208 4.33837 2.93649 2.08154 2.08530 2.08577 2.08355 2.90417 2.91384 3.12664 2.84176 2.93197 2.08554 2.07581 2.92666 2.07517 2.08214 2.77866 2.88315 2.89510 2.06728 2.06815 2.07514 2.08062 2.08168 2.07535 2.35565 1.91383 2.00929 1.79447 2.00362 1.93627 1.92242 1.94060 1.86745 2.16643 1.99125 1.88652 1.90493 1.89977 1.91416 1.86271 2.09576 1.85388 1.98804 1.91109 1.92755 1.93156 1.85279 1.98506 1.89975 1.90711 1.89171 1.91645 1.85947 1.73973 1.84613 2.79291 1.83483 2.11722 1.50370 1.94804 1.51655 1.94074 1.63256 1.95943 1.94078 2.06307 1.98120 1.87777 1.62000 1.95056 1.99101 1.98474 2.02597 1.88368 1.57043 1.55628 1.97850 1.97729 2.14919 2.02281 2.02339 2.05699 2.05521 1.99059 1.57573 1.98778 2.03009 1.96640 2.00139 1.89011 1.59035 2.03707 1.97897 2.00244 1.95820 1.88618 2.17676 0.28964 2.37736 -1.78630 -2.96146 -0.87374 1.24579 -0.12120 3.13431 -3.04004 1.03390 -1.19575 -1.02119 0.01605 -2.19320 1.86034 2.03490 -0.69400 1.42172 -2.84188 -2.83718 -0.72146 1.29811 1.37891 -2.78855 -0.76897 0.54172 2.55677 -1.61494 0.32440 2.45001 -1.76191 1.02216 -1.08871 -3.11288 -1.08620 3.08612 1.06195 -3.11816 1.05415 -0.97002 -0.27789 -0.74811 1.36726 -2.89114 -2.91186 -0.79649 1.22830 1.32477 -2.84305 -0.81825 2.77873 0.64103 -1.46382 -1.49301 2.65248 0.54762 -0.02688 -2.16457 2.01376 0.84785 -1.28985 2.88848 -2.86940 1.37256 -0.77027 1.45718 -0.58404 -2.72687 -0.00177 -2.04299 2.09737 -0.88662 -2.92784 1.21252 -1.85699 2.27693 0.02728 -2.12198 2.15105 0.00179 -1.12849 1.27523 0.74119 -3.13827 -3.11835 -0.71463 0.02908 2.03738 -2.02888 2.08235 -2.19254 0.02439 -1.97738 0.03092 2.24785 0.00191 2.07143 -2.00248 2.01391 -2.19976 0.00952 -2.06824 0.00127 2.21055 0.49481 2.34803 -1.68408 -0.60491 -3.10142 3.12073 0.62422 -0.02696 -2.05444 2.05606 -0.96574 -2.99322 1.11728 1.52626 -0.50122 -2.67390 -0.00178 -2.10087 2.02102 0.92974 -1.16936 2.95253 -1.56266 2.62143 0.46014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000015 0.000003 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.582923e-13 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 2 3 4 4 4 5 7 7 7 8 8 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 23 23 2 3 15 4 5 6 7 8 9 10 25 8 11 12 13 14 16 17 18 19 20 21 22 23 24 25 19 20 23 26 27 28 29 30 31 1.4744 1.2376 2.2667 1.5595 1.1013 1.1034 1.4944 1.538 1.1033 1.1018 2.2958 1.5539 1.1015 1.1035 1.1037 1.1026 1.5368 1.5419 1.6545 1.5038 1.5515 1.1036 1.0985 1.5487 1.0981 1.1018 1.4704 1.5257 1.532 1.094 1.0944 1.0981 1.101 1.1016 1.0982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 2 3 3 3 8 8 11 4 4 4 7 7 13 1 1 1 1 16 16 16 17 17 15 15 15 20 20 21 15 15 15 23 23 24 15 15 19 19 20 15 15 18 18 26 16 16 16 18 18 28 17 17 17 18 18 30 5 1 1 1 2 2 2 2 2 2 3 4 4 4 4 4 4 5 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 25 3 15 15 4 5 6 5 6 6 7 8 9 10 9 10 10 25 8 11 12 11 12 12 7 13 14 13 14 14 16 17 18 19 17 18 19 18 19 20 21 22 21 22 22 23 24 25 24 25 25 20 23 20 23 23 26 27 26 27 27 18 28 29 28 29 29 18 30 31 30 31 31 17 134.9688 109.6543 115.1241 102.8155 114.7991 110.9402 110.1468 111.1883 106.9973 124.1271 114.0903 108.0896 109.1447 108.849 109.6735 106.7252 120.078 106.2193 113.9061 109.4971 110.4406 110.6702 106.157 113.7355 108.8478 109.2692 108.3869 109.8046 106.5399 99.679 105.7755 160.0221 105.1282 121.3077 86.1557 111.6147 86.8918 111.1965 93.5388 112.2672 111.1986 118.2054 113.5143 107.5884 92.8192 111.7591 114.0767 113.7172 116.0797 107.9267 89.9791 89.1682 113.3597 113.2901 123.1395 115.8985 115.9319 117.8567 117.755 114.0527 90.2829 113.8913 116.3155 112.6667 114.6714 108.2956 91.1206 116.7155 113.3866 114.7316 112.1965 108.0699 124.7193 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0241489681 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 0 156.13909999999998 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2.528340 3.916159 2.714231 3.777718 4.337234 0.000000 5.091755 5.638754 5.811633 7.037794 5.227162 5.895390 7.260679 7.769147 7.075622 7.753779 7.952904 7.526872 8.006694 8.777265 2.988736 3.407792 2.225959 2.196463 3.456597 2.841134 4.495479 3.461630 1.098228 2.426360 3.046744 4.367529 3.793506 2.569423 3.789172 1.780472 0.000000 C13H18 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;20;23;5;6;9;10;11;12;13;14;21;22;24;25;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0C0H0H0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0648,.0194,-.0802;-1.5799,-1.3104,.2945;-1.5758,1.1242,-.3035;-3.0991,-1.1995,-.0394;-1.1309,-2.1517,-.2564;-1.4208,-1.5066,1.3686;-3.0483,1.3668,-.3796;-3.7244,.1578,.3245;-3.2255,-1.3714,-1.1218;-3.6422,-2.008,.4756;-3.3697,2.312,.0859;-3.3579,1.4246,-1.4372;-3.6492,.3039,1.416;-4.8002,.1391,.0838;1.2015,-.0035,-.0458;1.4789,1.485,-.3091;1.6252,-1.0884,-1.0563;2.7472,-.0733,.5403;1.5688,-.3954,1.3588;2.9128,1.4208,.28;.7414,2.1414,.1838;1.4565,1.7091,-1.3843;3.0709,-1.1464,-.5041;1.5619,-.7276,-2.0915;1.042,-2.0206,-.9858;1.2821,.3118,2.1426;1.4023,-1.4446,1.6219;3.7038,1.638,-.4501;3.098,2.0265,1.1806;3.4034,-2.1102,-.0868;3.827,-.8085,-1.2254; 1.8053035 0.4602346 0.4113643 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= 284 284 284 284 284 MxSgAt= 31 MxSgA2= 31. 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= 284 284 284 284 284 MxSgAt= 31 MxSgA2= 31. 1 -0.0000 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9351 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2780643423. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.24D-14 1.04D-09 XBig12= 2.09D+02 7.36D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.24D-14 1.04D-09 XBig12= 2.91D+01 5.17D-01. 93 vectors produced by pass 2 Test12= 2.24D-14 1.04D-09 XBig12= 7.07D-01 8.49D-02. 93 vectors produced by pass 3 Test12= 2.24D-14 1.04D-09 XBig12= 6.25D-03 5.39D-03. 93 vectors produced by pass 4 Test12= 2.24D-14 1.04D-09 XBig12= 4.11D-05 5.21D-04. 93 vectors produced by pass 5 Test12= 2.24D-14 1.04D-09 XBig12= 2.37D-07 3.76D-05. 78 vectors produced by pass 6 Test12= 2.24D-14 1.04D-09 XBig12= 1.05D-09 2.16D-06. 24 vectors produced by pass 7 Test12= 2.24D-14 1.04D-09 XBig12= 4.56D-12 1.57D-07. 4 vectors produced by pass 8 Test12= 2.24D-14 1.04D-09 XBig12= 3.64D-14 5.16D-08. 2 vectors produced by pass 9 Test12= 2.24D-14 1.04D-09 XBig12= 5.51D-16 6.96D-09. 1 vectors produced by pass 10 Test12= 2.24D-14 1.04D-09 XBig12= 2.84D-17 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 667 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.42 Bohr**3. 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-0.000676644852 -505.463464617706 -0.000407005491 -505.463790694710 -0.000326077005 -505.463964862739 -0.000174168029 -505.464095650239 -0.000130787500 -505.464157477236 -0.000061826997 -505.464163171255 -0.000005694019 -505.464163439454 -0.000000268199 -505.464163471618 -0.000000032164 -505.464163483446 -0.000000011828 -505.464163485806 -0.000000002360 -505.464163486415 -0.000000000609 -505.464163486525 -0.000000000110 -505.464163486550 -0.000000000025 -505.464163486554 -0.000000000004 -505.464163487 23 0.0000 4.993145606632e+02 -2.744098966788e+03 9.510389099397e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221055586 LenY= 3220973920 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. 0.0000 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9351 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2780643423. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.24D-14 1.04D-09 XBig12= 2.09D+02 7.36D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.24D-14 1.04D-09 XBig12= 2.91D+01 5.17D-01. 93 vectors produced by pass 2 Test12= 2.24D-14 1.04D-09 XBig12= 7.07D-01 8.49D-02. 93 vectors produced by pass 3 Test12= 2.24D-14 1.04D-09 XBig12= 6.25D-03 5.39D-03. 93 vectors produced by pass 4 Test12= 2.24D-14 1.04D-09 XBig12= 4.11D-05 5.21D-04. 93 vectors produced by pass 5 Test12= 2.24D-14 1.04D-09 XBig12= 2.37D-07 3.76D-05. 80 vectors produced by pass 6 Test12= 2.24D-14 1.04D-09 XBig12= 1.06D-09 2.16D-06. 24 vectors produced by pass 7 Test12= 2.24D-14 1.04D-09 XBig12= 4.74D-12 2.48D-07. 4 vectors produced by pass 8 Test12= 2.24D-14 1.04D-09 XBig12= 4.42D-14 4.94D-08. 1 vectors produced by pass 9 Test12= 2.24D-14 1.04D-09 XBig12= 5.76D-16 4.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 667 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.42 Bohr**3. 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1.957 3.675 4 0.609 1.933 3.108 5 0.621 1.892 2.555 6 0.636 1.845 2.166 7 0.652 1.795 1.877 8 0.683 1.703 1.508 9 0.687 1.691 1.471 10 0.705 1.637 1.314 11 0.723 1.588 1.194 12 0.772 1.455 0.937 13 0.806 1.368 0.805 14 0.813 1.350 0.781 15 0.878 1.198 0.602 16 0.930 1.088 0.497 17 0.966 1.017 0.438 18 0.974 1.000 0.425 0.120043e+19 18.079338 41.629214 0.895247e+04 3.951943 9.099685 0.100000e+01 0.000000 0.000000 0.903244e+08 7.955805 18.318918 0.148453e+07 6.171590 14.210611 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5223 -1.4516 0.1116 1.5467 -76.4143 -80.0441 -79.1789 1.5231 -2.1123 -0.0379 2.1315 -1.4983 -0.6331 1.5231 -2.1123 -0.0379 -13.4079 -8.3790 0.3239 1.4120 3.2535 -10.8212 0.7264 0.2743 3.2661 0.3423 -2965.8367 -706.7566 -313.2253 1.5404 -27.7940 -0.6159 0.9863 -6.6236 0.0223 -603.9377 -549.0798 -168.7633 -3.9465 0.8221 6.5482 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -505.4641635 0. 0. 0. 8.709E-9 7.72E-7 0.2746734 0.2869341 -505.1772294 -505.1762852 -505.2287957 C01 [X(C13H18)] 0.2054711 -0.5711071 0.0439035 0.9698665 0.1637112 0.0665707 -0.7801601 0.2604185 -0.1597409 0.3986426 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0.000000589 -0.000000349 0.000000900 0.000001007 -0.000000708 0.000000328 0.000000276 0.000000052 0.000000332 0.000000397 0.000000313 0.000000908 0.000001110 0.000000192 0.000001064 0.000001279 -0.000000786 0.000000992 0.000001042 -0.000000411 0.000001032 0.000001163 0.000000741 0.000000971 0.000001285 -0.000000059 0.000001053 0.000001234 0.000000609 0.000000990 0.000001268 0.000000086 0.000001398 0.000001676 -0.000000016 -0.000000398 -0.000000495 0.000000376 -0.000000443 -0.000000468 -0.000000677 -0.000000456 -0.000000649 0.000000202 -0.000000857 -0.000000998 0.000000386 -0.000000564 -0.000000599 0.000000548 -0.000000917 -0.000000977 0.000000717 -0.000000256 -0.000000174 0.000000035 -0.000000382 -0.000000451 -0.000000496 -0.000000920 -0.000001157 -0.000000933 -0.000000386 -0.000000609 -0.000000934 -0.000000283 -0.000000490 0.000000866 -0.000000517 -0.000000461 0.000000162 -0.000000520 -0.000000595 0.000000351 -0.000001104 -0.000001242 0.000001036 -0.000001011 -0.000001016 -0.000000637 -0.000001034 -0.000001331 -0.000000651 -0.000001106 -0.000001414 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;20;23;5;6;9;10;11;12;13;14;21;22;24;25;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0C0H0H0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0648,.0194,-.0802;-1.5799,-1.3104,.2945;-1.5758,1.1242,-.3035;-3.0992,-1.1994,-.0394;-1.1309,-2.1516,-.2564;-1.4208,-1.5066,1.3686;-3.0483,1.3669,-.3796;-3.7244,.1578,.3245;-3.2255,-1.3714,-1.1218;-3.6422,-2.008,.4756;-3.3696,2.312,.0859;-3.3579,1.4246,-1.4372;-3.6492,.3039,1.416;-4.8002,.1391,.0838;1.2015,-.0035,-.0458;1.4789,1.485,-.3091;1.6252,-1.0885,-1.0563;2.7472,-.0734,.5403;1.5688,-.3954,1.3588;2.9128,1.4208,.28;.7414,2.1414,.1838;1.4565,1.7091,-1.3843;3.0709,-1.1464,-.5041;1.5619,-.7276,-2.0915;1.042,-2.0206,-.9858;1.2821,.3118,2.1426;1.4023,-1.4446,1.6219;3.7038,1.638,-.4501;3.098,2.0265,1.1806;3.4034,-2.1102,-.0868;3.827,-.8086,-1.2254; Gaussian 16 GINC-N7011 ZW519 K-TS-cyclohexyne-fo_tight_redo ES64L-G16RevC.02 87 C1[X(C13H18)] 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;20;23;5;6;9;10;11;12;13;14;21;22;24;25;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0C0H0H0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0648,.0194,-.0802;-1.5799,-1.3104,.2945;-1.5758,1.1242,-.3035;-3.0992,-1.1994,-.0394;-1.1309,-2.1516,-.2564;-1.4208,-1.5066,1.3686;-3.0483,1.3669,-.3796;-3.7244,.1578,.3245;-3.2255,-1.3714,-1.1218;-3.6422,-2.008,.4756;-3.3696,2.3121,.0859;-3.3579,1.4246,-1.4372;-3.6492,.3039,1.416;-4.8002,.1391,.0838;1.2015,-.0035,-.0458;1.4789,1.485,-.3091;1.6252,-1.0885,-1.0563;2.7472,-.0734,.5403;1.5688,-.3954,1.3588;2.9128,1.4208,.28;.7414,2.1414,.1838;1.4565,1.7091,-1.3843;3.0709,-1.1464,-.5041;1.5619,-.7276,-2.0915;1.042,-2.0206,-.9858;1.2821,.3118,2.1426;1.4023,-1.4446,1.6219;3.7038,1.638,-.4501;3.098,2.0265,1.1806;3.4034,-2.1102,-.0868;3.827,-.8086,-1.2254; K-TS-cyclohexyne-fo_tight_redo Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 12 12 12 12 1 1 12 12 1 1 1 1 1 1 12 12 12 12 12 12 1 1 12 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 1 1 0 0 1 1 1 1 1 1 0 0 0 0 0 0 1 1 0 1 1 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 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: "/work/9544757.1.houk_pod_xgold.q/Gau-32757.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 2 3 4 4 4 5 7 7 7 8 8 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 23 23 2 3 15 4 5 6 7 8 9 10 25 8 11 12 13 14 16 17 18 19 20 21 22 23 24 25 19 20 23 26 27 28 29 30 31 1.4744 1.2376 2.2667 1.5595 1.1013 1.1034 1.4944 1.538 1.1033 1.1018 2.2958 1.5539 1.1015 1.1035 1.1037 1.1026 1.5368 1.5419 1.6545 1.5038 1.5515 1.1036 1.0985 1.5487 1.0981 1.1018 1.4704 1.5257 1.532 1.094 1.0944 1.0981 1.101 1.1016 1.0982 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 2 3 3 3 8 8 11 4 4 4 7 7 13 1 1 1 1 16 16 16 17 17 15 15 15 20 20 21 15 15 15 23 23 24 15 15 19 19 20 15 15 18 18 26 16 16 16 18 18 28 17 17 17 18 18 30 5 1 1 1 2 2 2 2 2 2 3 4 4 4 4 4 4 5 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 25 3 15 15 4 5 6 5 6 6 7 8 9 10 9 10 10 25 8 11 12 11 12 12 7 13 14 13 14 14 16 17 18 19 17 18 19 18 19 20 21 22 21 22 22 23 24 25 24 25 25 20 23 20 23 23 26 27 26 27 27 18 28 29 28 29 29 18 30 31 30 31 31 17 134.9688 109.6543 115.1241 102.8155 114.7991 110.9402 110.1468 111.1883 106.9973 124.1271 114.0903 108.0896 109.1447 108.849 109.6735 106.7252 120.078 106.2193 113.9061 109.4971 110.4406 110.6702 106.157 113.7355 108.8478 109.2692 108.3869 109.8046 106.5399 99.679 105.7755 160.0221 105.1282 121.3077 86.1557 111.6147 86.8918 111.1965 93.5388 112.2672 111.1986 118.2054 113.5143 107.5884 92.8192 111.7591 114.0767 113.7172 116.0797 107.9267 89.9791 89.1682 113.3597 113.2901 123.1395 115.8985 115.9319 117.8567 117.755 114.0527 90.2829 113.8913 116.3155 112.6667 114.6714 108.2956 91.1206 116.7155 113.3866 114.7316 112.1965 108.0699 124.7193 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 15 15 15 2 15 2 2 2 2 3 3 3 3 1 1 1 5 5 5 6 6 6 1 4 6 1 1 1 2 2 2 9 9 9 10 10 10 2 3 3 3 11 11 11 12 12 12 1 1 1 17 17 17 18 18 18 19 19 19 1 1 1 16 16 16 18 18 18 19 19 19 1 1 16 16 17 17 1 1 16 16 17 17 15 15 15 21 21 21 22 22 22 15 15 15 24 24 24 25 25 25 15 23 24 20 20 23 23 15 15 15 19 19 19 23 23 23 15 15 15 19 19 19 20 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 2 2 2 2 2 2 3 3 15 15 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 5 5 5 7 7 7 8 8 8 8 8 8 8 8 8 25 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 25 25 25 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 4 5 6 4 5 6 7 7 16 17 18 19 16 17 18 19 8 9 10 8 9 10 8 9 10 25 25 25 8 11 12 7 13 14 7 13 14 7 13 14 17 4 13 14 4 13 14 4 13 14 20 21 22 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 23 24 25 20 23 20 23 20 23 26 27 26 27 26 27 18 28 29 18 28 29 18 28 29 18 30 31 18 30 31 18 30 31 5 5 5 26 27 26 27 16 28 29 16 28 29 16 28 29 17 30 31 17 30 31 17 30 31 16.5949 136.2127 -102.3474 -169.6793 -50.0614 71.3785 -6.9443 179.5827 -174.1815 59.2377 -68.5117 -58.5102 0.9195 -125.6612 106.5893 116.5909 -39.763 81.4588 -162.8279 -162.5586 -41.3368 74.3765 79.0059 -159.7723 -44.059 31.0389 146.4926 -92.5286 18.5866 140.3751 -100.9499 58.5653 -62.3787 -178.3551 -62.2345 176.8215 60.8451 -178.6575 60.3984 -55.5779 -15.9228 -42.8637 78.3379 -165.65 -166.8374 -45.6357 70.3763 75.9037 -162.8946 -46.8826 159.2094 36.7285 -83.871 -85.5431 151.9761 31.3765 -1.5399 -124.0208 115.3796 48.5782 -73.9027 165.4977 -164.4048 78.6422 -44.1331 83.4902 -33.4629 -156.2381 -0.1015 -117.0545 120.1702 -50.7996 -167.7527 69.472 -106.3976 130.4587 1.563 -121.5808 123.2462 0.1025 -64.6578 73.0656 42.4672 -179.8095 -178.6685 -40.9451 1.6663 116.7332 -116.2461 119.3099 -125.6231 1.3976 -113.2953 1.7716 128.7923 0.1095 118.6839 -114.7337 115.3885 -126.037 0.5454 -118.5015 0.073 126.6554 28.3509 134.5326 -96.4901 -34.6588 -177.6984 178.8049 35.7653 -1.5447 -117.7105 117.8037 -55.3328 -171.4986 64.0156 87.4482 -28.7175 -153.2033 -0.1019 -120.3712 115.7958 53.27 -66.9992 169.1677 -89.5338 150.1969 26.3638 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.01292 0.00021 0.00172 0.00224 0.00270 0.00352 0.00415 0.00471 0.00564 0.00644 0.01028 0.01601 0.01846 0.01982 0.02313 0.02367 0.02469 0.02816 0.02919 0.03137 0.03203 0.03328 0.03521 0.03719 0.03837 0.03858 0.04046 0.04169 0.04343 0.04357 0.04477 0.04702 0.04871 0.04998 0.05015 0.05051 0.05262 0.05475 0.05798 0.06086 0.06406 0.06488 0.06922 0.06980 0.07236 0.07868 0.08198 0.08645 0.09336 0.10161 0.10571 0.12358 0.12649 0.14743 0.17600 0.18597 0.19858 0.21547 0.23173 0.23248 0.23553 0.24513 0.25868 0.27808 0.28530 0.30212 0.30556 0.31710 0.32406 0.33080 0.33373 0.33481 0.33543 0.33607 0.33791 0.33823 0.33927 0.33964 0.34211 0.34481 0.34595 0.34638 0.34750 0.34840 0.35674 0.35781 0.89230 R3 R19 D83 D67 D61 1 -0.80698 0.20743 0.13209 -0.12866 -0.12425 D86 R11 D68 D56 D60 Angle between quadratic step and forces= 80.82 degrees. 1 2 0.00000362 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 2.78624 2.33871 4.28335 2.94701 2.08109 2.08520 2.82394 2.90647 2.08484 2.08208 4.33837 2.93649 2.08154 2.08530 2.08577 2.08355 2.90417 2.91384 3.12664 2.84176 2.93197 2.08554 2.07581 2.92666 2.07517 2.08214 2.77866 2.88315 2.89510 2.06728 2.06815 2.07514 2.08062 2.08168 2.07535 2.35565 1.91383 2.00929 1.79447 2.00362 1.93627 1.92242 1.94060 1.86745 2.16643 1.99125 1.88652 1.90493 1.89977 1.91416 1.86271 2.09576 1.85388 1.98804 1.91109 1.92755 1.93156 1.85279 1.98506 1.89975 1.90711 1.89171 1.91645 1.85947 1.73973 1.84613 2.79291 1.83483 2.11722 1.50370 1.94804 1.51655 1.94074 1.63256 1.95943 1.94078 2.06307 1.98120 1.87777 1.62000 1.95056 1.99101 1.98474 2.02597 1.88368 1.57043 1.55628 1.97850 1.97729 2.14919 2.02281 2.02339 2.05699 2.05521 1.99059 1.57573 1.98778 2.03009 1.96640 2.00139 1.89011 1.59035 2.03707 1.97897 2.00244 1.95820 1.88618 2.17676 0.28964 2.37736 -1.78630 -2.96146 -0.87374 1.24579 -0.12120 3.13431 -3.04004 1.03389 -1.19576 -1.02120 0.01605 -2.19320 1.86033 2.03489 -0.69399 1.42172 -2.84188 -2.83718 -0.72146 1.29812 1.37891 -2.78855 -0.76897 0.54173 2.55678 -1.61493 0.32440 2.45001 -1.76191 1.02216 -1.08871 -3.11288 -1.08620 3.08612 1.06195 -3.11816 1.05415 -0.97002 -0.27790 -0.74811 1.36726 -2.89114 -2.91186 -0.79649 1.22830 1.32477 -2.84305 -0.81826 2.77873 0.64103 -1.46383 -1.49301 2.65248 0.54762 -0.02688 -2.16457 2.01375 0.84785 -1.28985 2.88848 -2.86940 1.37256 -0.77027 1.45718 -0.58404 -2.72687 -0.00177 -2.04299 2.09737 -0.88662 -2.92784 1.21252 -1.85699 2.27693 0.02728 -2.12198 2.15105 0.00179 -1.12849 1.27523 0.74119 -3.13827 -3.11835 -0.71463 0.02908 2.03738 -2.02888 2.08235 -2.19254 0.02439 -1.97738 0.03092 2.24785 0.00191 2.07143 -2.00248 2.01391 -2.19976 0.00952 -2.06824 0.00127 2.21055 0.49482 2.34804 -1.68407 -0.60491 -3.10142 3.12073 0.62422 -0.02696 -2.05444 2.05606 -0.96574 -2.99322 1.11728 1.52626 -0.50122 -2.67390 -0.00178 -2.10087 2.02102 0.92974 -1.16936 2.95253 -1.56266 2.62143 0.46014 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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2.11722 1.50370 1.94804 1.51655 1.94074 1.63256 1.95943 1.94078 2.06307 1.98120 1.87777 1.62000 1.95056 1.99101 1.98474 2.02597 1.88368 1.57043 1.55628 1.97850 1.97729 2.14919 2.02281 2.02339 2.05699 2.05521 1.99059 1.57573 1.98778 2.03009 1.96640 2.00139 1.89011 1.59035 2.03707 1.97897 2.00244 1.95820 1.88618 2.17676 0.28964 2.37736 -1.78630 -2.96146 -0.87374 1.24579 -0.12120 3.13431 -3.04004 1.03390 -1.19575 -1.02119 0.01605 -2.19320 1.86034 2.03490 -0.69400 1.42172 -2.84188 -2.83718 -0.72146 1.29811 1.37891 -2.78855 -0.76897 0.54172 2.55677 -1.61494 0.32440 2.45001 -1.76191 1.02216 -1.08871 -3.11288 -1.08620 3.08612 1.06195 -3.11816 1.05415 -0.97002 -0.27789 -0.74811 1.36726 -2.89114 -2.91186 -0.79649 1.22830 1.32477 -2.84305 -0.81825 2.77873 0.64103 -1.46382 -1.49301 2.65248 0.54762 -0.02688 -2.16457 2.01376 0.84785 -1.28984 2.88848 -2.86940 1.37256 -0.77027 1.45718 -0.58404 -2.72687 -0.00177 -2.04299 2.09737 -0.88662 -2.92784 1.21252 -1.85699 2.27693 0.02728 -2.12198 2.15105 0.00179 -1.12849 1.27523 0.74119 -3.13827 -3.11835 -0.71463 0.02908 2.03738 -2.02888 2.08235 -2.19254 0.02439 -1.97738 0.03092 2.24785 0.00191 2.07143 -2.00248 2.01391 -2.19976 0.00952 -2.06824 0.00127 2.21055 0.49481 2.34803 -1.68408 -0.60491 -3.10142 3.12073 0.62422 -0.02696 -2.05444 2.05606 -0.96574 -2.99322 1.11728 1.52626 -0.50122 -2.67390 -0.00178 -2.10087 2.02102 0.92974 -1.16936 2.95253 -1.56266 2.62143 0.46014 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000017 0.000004 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.683744e-13 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 2 3 4 4 4 5 7 7 7 8 8 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 23 23 2 3 15 4 5 6 7 8 9 10 25 8 11 12 13 14 16 17 18 19 20 21 22 23 24 25 19 20 23 26 27 28 29 30 31 1.4744 1.2376 2.2667 1.5595 1.1013 1.1034 1.4944 1.538 1.1033 1.1018 2.2958 1.5539 1.1015 1.1035 1.1037 1.1026 1.5368 1.5419 1.6545 1.5038 1.5515 1.1036 1.0985 1.5487 1.0981 1.1018 1.4704 1.5257 1.532 1.094 1.0944 1.0981 1.101 1.1016 1.0982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 2 2 3 1 1 1 4 4 5 1 2 2 2 8 8 9 2 3 3 3 8 8 11 4 4 4 7 7 13 1 1 1 1 16 16 16 17 17 15 15 15 20 20 21 15 15 15 23 23 24 15 15 19 19 20 15 15 18 18 26 16 16 16 18 18 28 17 17 17 18 18 30 5 1 1 1 2 2 2 2 2 2 3 4 4 4 4 4 4 5 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 25 3 15 15 4 5 6 5 6 6 7 8 9 10 9 10 10 25 8 11 12 11 12 12 7 13 14 13 14 14 16 17 18 19 17 18 19 18 19 20 21 22 21 22 22 23 24 25 24 25 25 20 23 20 23 23 26 27 26 27 27 18 28 29 28 29 29 18 30 31 30 31 31 17 134.9688 109.6543 115.1241 102.8155 114.7991 110.9402 110.1468 111.1883 106.9973 124.1271 114.0903 108.0896 109.1447 108.849 109.6735 106.7252 120.078 106.2193 113.9061 109.4971 110.4406 110.6702 106.157 113.7355 108.8478 109.2692 108.3869 109.8046 106.5399 99.679 105.7755 160.0221 105.1282 121.3077 86.1557 111.6147 86.8918 111.1965 93.5388 112.2672 111.1986 118.2054 113.5143 107.5884 92.8192 111.7591 114.0767 113.7172 116.0797 107.9267 89.9791 89.1682 113.3597 113.2901 123.1395 115.8985 115.9319 117.8567 117.755 114.0527 90.2829 113.8913 116.3155 112.6667 114.6714 108.2956 91.1206 116.7155 113.3866 114.7316 112.1965 108.0699 124.7193 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 15 15 15 2 15 2 2 2 2 3 3 3 3 1 1 1 5 5 5 6 6 6 1 4 6 1 1 1 2 2 2 9 9 9 10 10 10 2 3 3 3 11 11 11 12 12 12 1 1 1 17 17 17 18 18 18 19 19 19 1 1 1 16 16 16 18 18 18 19 19 19 1 1 16 16 17 17 1 1 16 16 17 17 15 15 15 21 21 21 22 22 22 15 15 15 24 24 24 25 25 25 15 23 24 20 20 23 23 15 15 15 19 19 19 23 23 23 15 15 15 19 19 19 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 5 7 7 7 7 7 7 7 7 7 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 2 2 2 2 2 2 3 3 15 15 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 5 5 5 7 7 7 8 8 8 8 8 8 8 8 8 25 8 8 8 8 8 8 8 8 8 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 25 25 25 19 19 19 19 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 4 5 6 4 5 6 7 7 16 17 18 19 16 17 18 19 8 9 10 8 9 10 8 9 10 25 25 25 8 11 12 7 13 14 7 13 14 7 13 14 17 4 13 14 4 13 14 4 13 14 20 21 22 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 23 24 25 20 23 20 23 20 23 26 27 26 27 26 27 18 28 29 18 28 29 18 28 29 18 30 31 18 30 31 18 30 31 5 5 5 26 27 26 27 16 28 29 16 28 29 16 28 29 17 30 31 17 30 31 17 30 16.5949 136.2127 -102.3474 -169.6793 -50.0614 71.3785 -6.9443 179.5827 -174.1815 59.2377 -68.5117 -58.5102 0.9195 -125.6612 106.5893 116.5909 -39.763 81.4588 -162.8279 -162.5586 -41.3368 74.3765 79.0059 -159.7723 -44.059 31.0389 146.4926 -92.5286 18.5866 140.3751 -100.9499 58.5653 -62.3787 -178.3551 -62.2345 176.8215 60.8451 -178.6575 60.3984 -55.5779 -15.9228 -42.8637 78.3379 -165.65 -166.8374 -45.6357 70.3763 75.9037 -162.8946 -46.8826 159.2094 36.7285 -83.871 -85.5431 151.9761 31.3765 -1.5399 -124.0208 115.3796 48.5782 -73.9027 165.4977 -164.4048 78.6422 -44.1331 83.4902 -33.4629 -156.2381 -0.1015 -117.0545 120.1702 -50.7996 -167.7527 69.472 -106.3976 130.4587 1.563 -121.5808 123.2462 0.1025 -64.6578 73.0656 42.4672 -179.8095 -178.6685 -40.9451 1.6663 116.7332 -116.2461 119.3099 -125.6231 1.3976 -113.2953 1.7716 128.7923 0.1095 118.6839 -114.7337 115.3885 -126.037 0.5454 -118.5015 0.073 126.6554 28.3509 134.5326 -96.4901 -34.6588 -177.6984 178.8049 35.7653 -1.5447 -117.7105 117.8037 -55.3328 -171.4986 64.0156 87.4482 -28.7175 -153.2033 -0.1019 -120.3712 115.7958 53.27 -66.9992 169.1677 -89.5338 150.1969 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 285 A 272 A 272 451 285 48 48 788.3054814636 31 31 31 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 -0.0241487648 0.000000 1.474416 0.000000 1.237589 2.506925 0.000000 2.371908 1.559489 2.791026 0.000000 2.179171 1.101264 3.306264 2.197233 0.000000 2.134101 1.103439 3.121043 2.212125 1.772235 0.000000 2.416588 3.127025 1.494363 2.589257 4.008944 3.736534 0.000000 2.693840 2.599160 2.438237 1.538039 3.521013 3.027687 1.553922 0.000000 2.772683 2.172009 3.101454 1.103251 2.396899 3.078506 2.842524 2.163133 0.000000 3.326061 2.184710 3.832516 1.101792 2.619785 2.446129 3.531853 2.172675 1.769389 0.000000 3.255204 4.045820 2.186437 3.524122 5.005368 4.474951 1.101501 2.196250 3.878996 4.346183 0.000000 3.012412 3.693276 2.133440 2.984414 4.375340 4.496316 1.103491 2.200667 2.816824 3.939919 1.762802 0.000000 2.999776 2.854076 2.815727 2.163482 3.894660 2.871529 2.171391 1.103744 3.070227 2.495897 2.424839 3.079211 0.000000 3.740978 3.537801 3.393756 2.168056 4.339027 3.972312 2.188907 1.102568 2.492913 2.470739 2.601613 2.458966 1.768276 0.000000 2.266650 3.091881 3.008551 4.463863 3.177897 3.337160 4.477772 4.942474 4.756787 5.268014 5.125864 4.976295 5.075483 6.004832 0.000000 2.944632 4.187425 3.075956 5.313937 4.476506 4.491431 4.529375 5.407215 5.563338 6.248476 4.934460 4.967006 5.537913 6.433810 1.536823 0.000000 3.068494 3.485083 3.963397 4.833785 3.060387 3.915719 5.322397 5.663726 4.859327 5.562159 6.149460 5.593868 5.989088 6.640188 1.541937 2.683679 0.000000 3.863215 4.507071 4.564422 5.981931 4.471392 4.484673 6.042213 6.479309 6.334033 6.676189 6.581185 6.589861 6.467005 7.564168 1.654546 2.181373 2.199644 0.000000 3.029563 3.447283 3.867888 4.938709 3.602952 3.189445 5.238838 5.421607 5.485491 5.525865 5.773973 5.949974 5.264930 6.517330 1.503797 2.515126 2.513115 1.470406 0.000000 4.232620 5.257735 4.536084 6.565956 5.422354 5.341845 5.997804 6.756508 6.887687 7.400282 6.348352 6.501604 6.752615 7.821301 2.250208 1.551533 3.120920 1.525698 2.503771 0.000000 2.799100 4.161155 2.577088 5.095189 4.704226 4.403042 3.908883 4.888545 5.457133 6.043113 4.115720 4.466046 4.916447 5.893115 2.205714 1.103621 3.570870 3.009252 2.915598 2.289939 0.000000 3.303406 4.599425 3.271829 5.569771 4.782475 5.118391 4.628171 5.671718 5.610617 6.578241 5.080988 4.823065 5.990298 6.615646 2.188458 1.098472 2.821764 2.923540 3.459163 2.230217 1.776873 0.000000 4.317726 4.721692 5.175702 6.187787 4.327487 4.879814 6.616458 6.968825 6.330645 6.838766 7.334170 6.986467 7.137919 7.997078 2.238531 3.081673 1.548722 1.532022 2.508098 2.688952 4.087800 3.396348 0.000000 3.391523 3.987824 4.058448 5.114573 3.556170 4.634165 5.345205 5.879281 4.926803 5.942390 6.188711 5.409628 6.365624 6.779318 2.199740 2.842398 1.098133 2.959639 3.466198 3.473450 3.752570 2.539461 2.229924 0.000000 3.069215 3.002921 4.148275 4.326548 2.295766 3.445695 5.345387 5.401960 4.318722 4.906897 6.275581 5.606460 5.760108 6.319786 2.231093 3.596953 1.101821 3.004746 2.900964 4.116527 4.333722 3.773793 2.261173 1.778975 0.000000 3.245622 3.773267 3.848475 5.122493 4.200711 3.348296 5.121272 5.328623 5.814407 5.692902 5.465339 5.965150 4.984507 6.423631 2.212516 2.725128 3.508715 2.205012 1.093958 2.712693 2.734396 3.797621 3.511587 4.368771 3.909531 0.000000 3.335723 3.267048 4.378939 4.804515 3.231893 2.835189 5.631962 5.525825 5.380523 5.203763 6.264485 6.344333 5.349545 6.583748 2.213270 3.509602 2.710909 2.204237 1.094418 3.506128 3.919780 4.357283 2.718983 3.785332 2.694733 1.835874 0.000000 5.049337 6.096235 5.306523 7.382396 6.145980 6.281547 6.757929 7.613756 7.584333 8.253151 7.125654 7.133511 7.702467 8.651592 3.019817 2.234542 3.481618 2.196568 3.459059 1.098118 3.071030 2.434741 2.855952 3.588600 4.556062 3.787602 4.369494 0.000000 4.790308 5.813984 4.986101 7.092259 6.116007 5.739157 6.375539 7.125366 7.538789 7.887050 6.565901 6.992452 6.967600 8.194390 3.036738 2.265853 4.108016 2.223140 2.869827 1.101018 2.561390 3.061717 3.592518 4.544399 5.029876 2.676453 3.888255 1.782467 0.000000 4.949725 5.061438 5.941433 6.566213 4.537671 5.075042 7.334897 7.491280 6.749774 7.068804 8.090758 7.748141 7.604303 8.508122 3.047667 4.083901 2.268470 2.229952 2.897583 3.583737 5.023551 4.478931 1.101580 3.053108 2.528340 3.916159 2.714231 3.777718 4.337234 0.000000 5.091755 5.638754 5.811633 7.037794 5.227162 5.895390 7.260679 7.769147 7.075622 7.753779 7.952904 7.526872 8.006694 8.777265 2.988736 3.407792 2.225959 2.196463 3.456597 2.841134 4.495479 3.461630 1.098228 2.426360 3.046744 4.367529 3.793506 2.569423 3.789172 1.780472 0.000000 C13H18 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;7;8;15;16;17;18;19;20;23;5;6;9;10;11;12;13;14;21;22;24;25;26;27;28;29;30;31/rA:31nC0C0C0C0H0H0C0C0H0H0H0H0H0H0C0C0C0C0C0C0H0H0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0648,.0194,-.0802;-1.5799,-1.3104,.2945;-1.5758,1.1242,-.3035;-3.0991,-1.1995,-.0394;-1.1309,-2.1517,-.2564;-1.4208,-1.5066,1.3686;-3.0483,1.3668,-.3796;-3.7244,.1578,.3245;-3.2255,-1.3714,-1.1218;-3.6422,-2.008,.4756;-3.3697,2.312,.0859;-3.3579,1.4246,-1.4372;-3.6492,.3039,1.416;-4.8002,.1391,.0838;1.2015,-.0035,-.0458;1.4789,1.485,-.3091;1.6252,-1.0884,-1.0563;2.7472,-.0733,.5403;1.5688,-.3954,1.3588;2.9128,1.4208,.28;.7414,2.1414,.1838;1.4565,1.7091,-1.3843;3.0709,-1.1464,-.5041;1.5619,-.7276,-2.0915;1.042,-2.0206,-.9858;1.2821,.3118,2.1426;1.4023,-1.4446,1.6219;3.7038,1.638,-.4501;3.098,2.0265,1.1806;3.4034,-2.1102,-.0868;3.827,-.8085,-1.2254; 1.8053035 0.4602346 0.4113643 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= 284 284 284 284 284 MxSgAt= 31 MxSgA2= 31. 1 open 1 1 1 -505.464163486550 -505.464163487 1 0.0000 4.993145609071e+02 -2.744098965827e+03 9.510389087345e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221055586 LenY= 3220973920 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. 0.0000 Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9351 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=2780643423. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.24D-14 1.04D-09 XBig12= 2.09D+02 7.36D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.24D-14 1.04D-09 XBig12= 2.91D+01 5.17D-01. 93 vectors produced by pass 2 Test12= 2.24D-14 1.04D-09 XBig12= 7.07D-01 8.49D-02. 93 vectors produced by pass 3 Test12= 2.24D-14 1.04D-09 XBig12= 6.25D-03 5.39D-03. 93 vectors produced by pass 4 Test12= 2.24D-14 1.04D-09 XBig12= 4.11D-05 5.21D-04. 93 vectors produced by pass 5 Test12= 2.24D-14 1.04D-09 XBig12= 2.37D-07 3.76D-05. 78 vectors produced by pass 6 Test12= 2.24D-14 1.04D-09 XBig12= 1.05D-09 2.16D-06. 23 vectors produced by pass 7 Test12= 2.24D-14 1.04D-09 XBig12= 4.64D-12 1.90D-07. 5 vectors produced by pass 8 Test12= 2.24D-14 1.04D-09 XBig12= 4.12D-14 5.48D-08. 1 vectors produced by pass 9 Test12= 2.24D-14 1.04D-09 XBig12= 4.91D-16 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 665 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.221 -11.074 131.794 6.365 -3.205 107.235 196.170 -20.646 160.725 12.475 -8.082 130.790 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 C C C C H H C C H H H H H H C C C C C C H H C H H H H H H H H 13 13 13 13 1 1 13 13 1 1 1 1 1 1 13 13 13 13 13 13 1 1 13 1 1 1 1 1 1 1 1 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00004 -0.00004 0.00002 -0.00003 0.00006 0.00001 0.00004 -0.00000 0.00001 -0.00006 -0.00003 -0.00000 0.00002 0.00000 -0.00004 -0.00005 0.00006 0.00001 -0.00000 0.00002 0.00002 -0.00002 0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00002 -0.00001 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -505.4641635 0. 0. 0. 2.447E-9 7.72E-7 0.2746734 0.2869341 -505.1772294 -505.1762852 -505.2287957 1.5846957,-1.1139766,-0.4707191,1.1323695,-1.5704532,-0.0281631 C01 [X(C13H18)] 0.2054712 -0.5711072 0.0439037 0.9698666 0.1637112 0.0665708 -0.78016 0.2604186 -0.1597409 0.3986427 -0.1346533 -0.0753023 -0.1214236 -0.1127431 0.0072746 0.1396978 0.3112506 -0.0137352 -0.1472961 -0.0304168 0.1935407 -0.28353 -0.2963293 0.0849193 1.3293728 -0.9161108 0.2604267 -0.3901618 0.1297922 -0.2669732 0.210328 0.0465219 -0.0105597 -0.1479699 -0.0333989 0.002934 0.1050697 0.0594939 0.1121068 0.0129732 0.090958 0.0269911 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