Gaussian 16 GINC-N7637 ZW519 H-TS-cubene-fo-2_1_tight_redo ES64L-G16RevC.02 17-Jun-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 25 25 45 45 242 (5D, 7F) def2SVP 69 69 69 69 69 69 C1[X(C13H12)] C1[X(C13H12)] C1[X(C13H12)] C1[X(C13H12)] C1[X(C13H12)] C1[X(C13H12)] 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;5;6;8;10;15;16;17;18;19;7;9;11;12;13;14;20;21;22;23;24;25/rA:25nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2703,0,-.0647;1.0519,-1.1516,.6012;1.0519,1.1516,.6012;1.0928,0,-1.2351;1.9222,0,1.2186;1.9695,-1.152,-.6573;.6348,-1.9995,1.1623;1.9695,1.152,-.6573;.6348,1.9995,1.1623;2.8302,0,-.0316;2.2837,0,2.2518;2.3736,-2.0191,-1.1964;2.3736,2.0191,-1.1964;3.9267,0,.0007;-1.5547,0,-.0125;-2.3805,0,1.2615;-2.3599,1.1116,-.6645;-2.36,-1.1116,-.6645;-3.187,0,-.0373;-2.3853,.9198,1.856;-2.3853,-.9198,1.856;-2.361,2.0855,-.1634;-2.3155,1.1651,-1.7575;-2.3156,-1.1651,-1.7575;-2.361,-2.0855,-.1634; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9492042.1.houk_pod_gold.q/Gau-27071.inp" -scrdir="/work/9492042.1.houk_pod_gold.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 H-TS-cubene-fo-2_1_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 12 12 12 12 12 12 1 12 1 12 1 1 1 1 12 12 12 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 0 1 0 1 1 1 1 0 0 0 0 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 8 8 10 15 15 15 15 16 16 16 17 17 17 18 18 18 2 3 4 15 5 6 7 5 8 9 6 8 10 11 10 12 10 13 14 16 17 18 19 19 20 21 19 22 23 19 24 25 1.5429 1.5429 1.4305 1.8257 1.5699 1.5575 1.099 1.5699 1.5575 1.099 1.5587 1.5587 1.5452 1.0946 1.5682 1.0981 1.5682 1.0981 1.097 1.5182 1.5197 1.5197 1.6325 1.5289 1.0952 1.0952 1.5209 1.0952 1.0952 1.5209 1.0952 1.0952 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 5 5 6 1 1 1 5 5 8 1 1 6 2 2 2 3 3 10 2 2 2 4 4 10 3 3 3 4 4 10 5 5 5 6 6 8 1 1 1 16 16 17 15 15 19 19 20 15 15 19 19 22 15 15 19 19 24 16 16 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 17 17 17 17 17 18 18 18 18 18 19 19 19 3 4 15 4 15 15 5 6 7 6 7 7 5 8 9 8 9 9 6 8 8 3 10 11 10 11 11 4 10 12 10 12 12 4 10 13 10 13 13 6 8 14 8 14 14 16 17 18 17 18 18 20 21 20 21 21 22 23 22 23 23 24 25 24 25 25 17 18 18 96.5513 93.5458 119.6078 93.5458 119.6075 126.7375 84.4393 87.127 127.1512 89.5067 125.1386 129.4915 84.4393 87.127 127.1512 89.5067 125.1386 129.4915 91.1512 91.1511 95.3013 94.3659 90.4313 123.6617 90.4313 123.6617 124.7249 88.167 90.0452 127.8563 85.0499 127.4877 125.0261 88.167 90.0453 127.8563 85.0499 127.4876 125.0262 90.0167 90.0166 124.3011 94.5438 124.0802 124.0802 124.5893 121.1582 121.1603 94.1187 94.1187 94.0257 117.2509 117.2508 117.3074 117.3074 114.2514 117.0418 116.2591 117.4332 117.9885 114.4082 116.2592 117.0418 117.9885 117.4332 114.4082 93.6388 93.6388 93.9248 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A70 A71 1 1 15 15 19 19 22 22 -1 -2 179.8112 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.3177 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 3 3 3 4 4 4 15 15 15 2 2 2 4 4 4 15 15 15 2 2 3 3 15 15 2 2 2 3 3 3 4 4 4 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 8 8 8 9 9 9 1 1 1 5 5 5 9 9 9 1 1 1 8 8 8 1 1 1 6 6 6 2 2 2 3 3 3 11 11 11 2 2 2 4 4 4 12 12 12 3 3 3 4 4 4 13 13 13 1 1 17 17 18 18 1 1 16 16 18 18 1 1 16 16 17 17 20 20 21 21 22 22 23 23 24 24 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 15 15 15 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 5 6 7 5 6 7 5 6 7 5 8 9 5 8 9 5 8 9 6 8 6 8 6 8 16 17 18 16 17 18 16 17 18 3 10 11 3 10 11 3 10 11 4 10 12 4 10 12 4 10 12 2 10 11 2 10 11 2 10 11 4 10 13 4 10 13 4 10 13 2 10 12 2 10 12 3 10 13 3 10 13 6 8 14 6 8 14 6 8 14 5 8 14 5 8 14 5 8 14 5 6 14 5 6 14 5 6 14 20 21 20 21 20 21 22 23 22 23 22 23 24 25 24 25 24 25 17 18 17 18 16 18 16 18 16 17 16 17 -3.4639 -93.2476 127.2104 90.5208 0.7371 -138.8049 -133.0509 137.1653 -2.3766 3.4639 93.2476 -127.2105 -90.5207 -0.7371 138.8049 133.0511 -137.1652 2.3767 -0.7357 -96.0624 96.0624 0.7357 -132.3368 132.3365 59.143 -179.5993 -62.1171 -59.1414 62.1163 179.5984 -179.9991 -58.7414 58.7407 3.3919 -87.0736 139.3419 90.5532 0.0878 -133.4968 -128.9438 140.5908 7.0062 -0.6755 84.3704 -138.9486 -85.1324 -0.0865 136.5945 137.2431 -137.711 -1.03 -3.3919 87.0736 -139.3419 -90.5533 -0.0878 133.4967 128.9438 -140.5908 -7.0062 0.6755 -84.3704 138.9485 85.1325 0.0865 -136.5945 -137.2431 137.711 1.0299 0.7278 -89.4764 139.2536 91.991 1.7867 -129.4832 -0.7278 89.4765 -139.2536 -91.991 -1.7867 129.4832 -0.0872 94.4566 -132.8153 -94.4565 0.0872 132.8154 132.7281 -132.7281 0.0 0.0879 -89.9301 132.978 88.2441 -1.7739 -138.8657 -138.4992 131.4828 -5.6091 -0.0879 89.9301 -132.9781 -88.2441 1.7739 138.8657 138.4993 -131.4827 5.6091 70.858 -70.861 -61.9683 156.3127 -156.3128 61.9683 -73.128 67.1515 61.9969 -157.7236 156.4277 -63.2928 -67.1501 73.1295 157.7236 -61.9968 63.2928 -156.4276 61.9699 156.1429 -156.1428 -61.9699 -61.8834 -155.7887 154.6867 60.7814 -154.6868 -60.7815 61.8834 155.7887 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 255 A 242 A 409 255 762.3098290410 25 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. saddle point Step number 5 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.09916 0.00077 0.00547 0.00639 0.00842 0.00868 0.01245 0.01311 0.01366 0.01540 0.01913 0.01927 0.02139 0.02331 0.02521 0.02665 0.02773 0.02821 0.02829 0.02907 0.03026 0.03027 0.03034 0.03111 0.03697 0.03850 0.03883 0.04070 0.04890 0.05415 0.05749 0.05760 0.05773 0.07344 0.07641 0.07806 0.08087 0.09856 0.10085 0.10391 0.12022 0.13374 0.13488 0.13554 0.13563 0.14455 0.14811 0.15514 0.15738 0.16636 0.17985 0.23971 0.26559 0.27252 0.27389 0.29429 0.30405 0.34653 0.34655 0.34859 0.34864 0.35312 0.35635 0.35673 0.35797 0.35813 0.35924 0.35931 0.35995 1.356206814e-13 0.00000000e+00 Linear search 1 2 0.00000204 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 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 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 2.90925 2.90925 2.67606 3.91785 2.97112 2.94507 2.07458 2.97112 2.94507 2.07458 2.93993 2.93993 2.91608 2.06833 2.96647 2.07414 2.96647 2.07414 2.07088 2.85379 2.85177 2.85177 3.03454 2.88520 2.06906 2.06906 2.88100 2.06901 2.06860 2.88100 2.06860 2.06901 1.70278 1.63983 2.07471 1.63983 2.07471 2.21432 1.46009 1.51418 2.23208 1.56257 2.18360 2.26102 1.46009 1.51418 2.23208 1.56257 2.18360 2.26102 1.59387 1.59387 1.67966 1.65586 1.57746 2.15571 1.57746 2.15571 2.17682 1.53513 1.56926 2.24042 1.47116 2.22993 2.18067 1.53513 1.56926 2.24042 1.47116 2.22993 2.18067 1.57389 1.57389 2.17237 1.65982 2.15879 2.15879 2.13778 2.11102 2.11102 1.66208 1.66208 1.66245 2.04977 2.04977 2.04744 2.04744 1.99654 2.04832 2.04152 2.04798 2.05326 1.99804 2.04152 2.04832 2.05326 2.04798 1.99804 1.63918 1.63918 1.64034 3.14027 3.12172 -0.06702 -1.63582 2.20714 1.58279 0.01399 -2.42624 -2.31864 2.39574 -0.04449 0.06702 1.63582 -2.20714 -1.58279 -0.01399 2.42624 2.31864 -2.39574 0.04449 -0.01399 -1.69425 1.69425 0.01399 -2.30146 2.30146 1.03325 3.13677 -1.07027 -1.03325 1.07027 -3.13677 3.14159 -1.03807 1.03807 0.06528 -1.51277 2.44144 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2.97112 2.94507 2.07458 2.97112 2.94507 2.07458 2.93993 2.93993 2.91608 2.06833 2.96647 2.07414 2.96647 2.07414 2.07088 2.85379 2.85177 2.85177 3.03454 2.88520 2.06906 2.06906 2.88100 2.06901 2.06860 2.88100 2.06860 2.06901 1.70278 1.63983 2.07471 1.63983 2.07471 2.21432 1.46009 1.51418 2.23208 1.56257 2.18360 2.26102 1.46009 1.51418 2.23208 1.56257 2.18360 2.26102 1.59387 1.59387 1.67966 1.65586 1.57746 2.15571 1.57746 2.15571 2.17682 1.53513 1.56926 2.24042 1.47116 2.22993 2.18067 1.53513 1.56926 2.24042 1.47116 2.22993 2.18067 1.57389 1.57389 2.17237 1.65982 2.15879 2.15879 2.13778 2.11102 2.11102 1.66208 1.66208 1.66245 2.04977 2.04977 2.04744 2.04744 1.99654 2.04832 2.04152 2.04798 2.05326 1.99804 2.04152 2.04832 2.05326 2.04798 1.99804 1.63918 1.63918 1.64034 3.14027 3.12173 -0.06702 -1.63582 2.20714 1.58279 0.01399 -2.42624 -2.31864 2.39574 -0.04449 0.06702 1.63582 -2.20714 -1.58279 -0.01399 2.42624 2.31864 -2.39574 0.04449 -0.01399 -1.69425 1.69425 0.01399 -2.30146 2.30146 1.03325 3.13677 -1.07027 -1.03325 1.07027 -3.13677 3.14159 -1.03808 1.03808 0.06528 -1.51277 2.44144 1.58003 0.00197 -2.32700 -2.24947 2.45566 0.12669 -0.01271 1.45844 -2.43665 -1.47309 -0.00194 2.38616 2.40753 -2.40451 -0.01641 -0.06528 1.51277 -2.44144 -1.58003 -0.00197 2.32700 2.24947 -2.45566 -0.12669 0.01271 -1.45844 2.43665 1.47309 0.00194 -2.38616 -2.40753 2.40451 0.01641 0.01380 -1.55902 2.44485 1.61033 0.03751 -2.24180 -0.01380 1.55902 -2.44485 -1.61033 -0.03751 2.24180 -0.00196 1.65787 -2.31364 -1.65787 0.00196 2.31364 2.31168 -2.31168 0.00000 0.00197 -1.57221 2.32360 1.53708 -0.03710 -2.42449 -2.42619 2.28282 -0.10457 -0.00197 1.57221 -2.32360 -1.53708 0.03710 2.42449 2.42619 -2.28282 0.10457 1.24412 -1.24412 -1.06165 2.73329 -2.73329 1.06165 -1.26132 1.21511 1.06243 -2.74433 2.73373 -1.07302 -1.21511 1.26132 2.74433 -1.06243 1.07302 -2.73373 1.07833 2.72370 -2.72370 -1.07833 -1.07691 -2.72120 2.71255 1.06826 -2.71255 -1.06826 1.07691 2.72120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000012 0.000002 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -2.930458e-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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 8 8 10 15 15 15 15 16 16 16 17 17 17 18 18 18 2 3 4 15 5 6 7 5 8 9 6 8 10 11 10 12 10 13 14 16 17 18 19 19 20 21 19 22 23 19 24 25 1.5395 1.5395 1.4161 2.0732 1.5723 1.5585 1.0978 1.5723 1.5585 1.0978 1.5557 1.5557 1.5431 1.0945 1.5698 1.0976 1.5698 1.0976 1.0959 1.5102 1.5091 1.5091 1.6058 1.5268 1.0949 1.0949 1.5246 1.0949 1.0947 1.5246 1.0947 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 5 5 6 1 1 1 5 5 8 1 1 6 2 2 2 3 3 10 2 2 2 4 4 10 3 3 3 4 4 10 5 5 5 6 6 8 1 1 1 16 16 17 15 15 19 19 20 15 15 19 19 22 15 15 19 19 24 16 16 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 17 17 17 17 17 18 18 18 18 18 19 19 19 3 4 15 4 15 15 5 6 7 6 7 7 5 8 9 8 9 9 6 8 8 3 10 11 10 11 11 4 10 12 10 12 12 4 10 13 10 13 13 6 8 14 8 14 14 16 17 18 17 18 18 20 21 20 21 21 22 23 22 23 23 24 25 24 25 25 17 18 18 97.5622 93.9552 118.8722 93.9552 118.8722 126.8712 83.6572 86.756 127.8889 89.5286 125.111 129.5468 83.6572 86.756 127.8889 89.5286 125.111 129.5468 91.3219 91.3219 96.2377 94.874 90.3818 123.5129 90.3818 123.5129 124.7224 87.9562 89.912 128.3663 84.2912 127.7655 124.9433 87.9562 89.912 128.3663 84.2912 127.7655 124.9433 90.1773 90.1773 124.4678 95.1005 123.6898 123.6898 122.4859 120.9523 120.9523 95.2305 95.2305 95.2512 117.4433 117.4433 117.3095 117.3095 114.3931 117.3602 116.9705 117.3405 117.6431 114.4791 116.9705 117.3602 117.6431 117.3405 114.4791 93.918 93.918 93.9844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A70 1 15 19 22 -1 179.9241 -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 3 3 3 4 4 4 15 15 15 2 2 2 4 4 4 15 15 15 2 2 3 3 15 15 2 2 2 3 3 3 4 4 4 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 8 8 8 9 9 9 1 1 1 5 5 5 9 9 9 1 1 1 8 8 8 1 1 1 6 6 6 2 2 2 3 3 3 11 11 11 2 2 2 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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 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4.674647 4.404580 5.783915 6.387186 5.919828 5.061088 6.826137 2.230256 3.242325 1.094657 2.530883 2.251920 3.626363 4.177192 1.841262 0.000000 3.513023 4.313460 4.900473 3.893903 5.501266 4.674647 4.404580 5.221336 5.363048 5.783915 6.387186 5.061089 5.919827 6.826137 2.230256 3.242325 2.530883 1.094657 2.251920 4.177192 3.626363 3.625393 2.335332 0.000000 3.539978 3.811037 4.919007 4.362781 5.131434 4.665480 3.460232 5.607290 5.358694 5.786724 5.793294 5.066628 6.521835 6.820197 2.234904 2.530971 3.242039 1.094870 2.248616 3.625567 2.336168 4.176377 3.625393 1.841262 0.000000 C13H12 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 0 156.13909999999998 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1.097820 3.152293 2.379642 3.885820 4.008833 2.410960 0.000000 2.538399 2.210325 2.210325 2.097313 1.543123 1.569790 3.199057 1.569790 3.199057 0.000000 3.055409 2.360122 2.360122 3.669787 1.094513 3.145605 2.810359 3.145605 2.810359 2.345903 0.000000 3.122775 2.399364 3.886999 2.390937 3.184471 1.097589 2.938782 3.249432 4.982323 2.375431 4.000228 0.000000 3.122775 3.886999 2.399364 2.390937 3.184471 3.249432 4.982323 1.097589 2.938782 2.375431 4.000228 4.037859 0.000000 3.634198 3.151997 3.151997 3.073713 2.344403 2.360851 4.019914 2.360851 4.019914 1.095865 2.786757 2.807945 2.807945 0.000000 2.073235 3.122617 3.122617 3.134788 3.898561 3.985132 3.352442 3.985132 3.352442 4.610474 4.646532 4.783051 4.783051 5.705848 0.000000 3.153103 3.852495 3.852495 4.442436 4.474811 5.065372 3.772094 5.065372 3.772094 5.542773 4.928387 5.890586 5.890586 6.605687 1.510159 0.000000 3.129536 4.459804 3.837420 3.892600 4.991605 5.088496 4.828684 4.552742 3.791792 5.553285 5.761106 5.896954 5.076499 6.627303 1.509091 2.230122 0.000000 3.129536 3.837420 4.459804 3.892600 4.991606 4.552742 3.791793 5.088496 4.828684 5.553285 5.761106 5.076499 5.896953 6.627303 1.509091 2.230122 2.229702 0.000000 3.678886 4.627633 4.627633 4.660828 5.442466 5.527097 4.641934 5.527097 4.641934 6.216260 6.093452 6.235826 6.235826 7.311557 1.605808 1.526783 1.524560 1.524560 0.000000 3.563444 4.349976 3.828759 4.883520 4.606877 5.586805 4.382752 5.191190 3.439454 5.777827 4.924962 6.517177 5.919586 6.799857 2.236843 1.094902 2.532117 3.242779 2.250288 0.000000 3.563444 3.828758 4.349976 4.883520 4.606877 5.191189 3.439454 5.586805 4.382753 5.777827 4.924962 5.919585 6.517177 6.799857 2.236843 1.094902 3.242779 2.532117 2.250288 1.840605 0.000000 3.539977 4.919006 3.811037 4.362781 5.131433 5.607290 5.358694 4.665480 3.460231 5.786724 5.793294 6.521836 5.066628 6.820197 2.234904 2.530971 1.094870 3.242039 2.248616 2.336168 3.625567 0.000000 3.513023 4.900474 4.313460 3.893903 5.501266 5.221336 5.363048 4.674647 4.404580 5.783915 6.387186 5.919828 5.061088 6.826137 2.230256 3.242325 1.094657 2.530883 2.251920 3.626363 4.177192 1.841262 0.000000 3.513023 4.313460 4.900473 3.893903 5.501266 4.674647 4.404580 5.221336 5.363048 5.783915 6.387186 5.061089 5.919827 6.826137 2.230256 3.242325 2.530883 1.094657 2.251920 4.177192 3.626363 3.625393 2.335332 0.000000 3.539978 3.811037 4.919007 4.362781 5.131434 4.665480 3.460232 5.607290 5.358694 5.786724 5.793294 5.066628 6.521835 6.820197 2.234904 2.530971 3.242039 1.094870 2.248616 3.625567 2.336168 4.176377 3.625393 1.841262 0.000000 C13H12 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;18;19;7;9;11;12;13;14;20;21;22;23;24;25/rA:25nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3706,0,-.0769;-1.1306,1.158,.595;-1.1306,-1.158,.595;-1.1923,0,-1.2303;-1.9928,0,1.2175;-2.0584,1.1583,-.6572;-.7118,2.0044,1.1548;-2.0584,-1.1583,-.6572;-.7118,-2.0044,1.1548;-2.9084,0,-.0246;-2.347,0,2.2531;-2.4727,2.0189,-1.198;-2.4727,-2.0189,-1.198;-4.0037,0,.0122;1.7021,0,-.0262;2.4817,0,1.2672;2.4941,-1.1149,-.6643;2.4941,1.1149,-.6643;3.3078,0,-.0168;2.4752,-.9203,1.8603;2.4752,.9203,1.8603;2.4866,-2.0882,-.163;2.4848,-1.1677,-1.7576;2.4848,1.1677,-1.7576;2.4866,2.0882,-.163; 2.1740764 0.5805808 0.5706893 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= 255 255 255 255 255 MxSgAt= 25 MxSgA2= 25. 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= 254 254 254 254 254 MxSgAt= 25 MxSgA2= 25. 1 0.7580 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 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. 7486 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1749315274. 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= 29403 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 2.27D-14 1.28D-09 XBig12= 2.09D+02 8.40D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 2.27D-14 1.28D-09 XBig12= 2.69D+01 8.78D-01. 75 vectors produced by pass 2 Test12= 2.27D-14 1.28D-09 XBig12= 9.14D-01 1.75D-01. 75 vectors produced by pass 3 Test12= 2.27D-14 1.28D-09 XBig12= 2.00D-02 1.85D-02. 75 vectors produced by pass 4 Test12= 2.27D-14 1.28D-09 XBig12= 2.72D-04 2.33D-03. 75 vectors produced by pass 5 Test12= 2.27D-14 1.28D-09 XBig12= 3.84D-06 2.77D-04. 75 vectors produced by pass 6 Test12= 2.27D-14 1.28D-09 XBig12= 3.83D-08 2.32D-05. 57 vectors produced by pass 7 Test12= 2.27D-14 1.28D-09 XBig12= 3.00D-10 2.03D-06. 22 vectors produced by pass 8 Test12= 2.27D-14 1.28D-09 XBig12= 2.31D-12 1.49D-07. 3 vectors produced by pass 9 Test12= 2.27D-14 1.28D-09 XBig12= 1.96D-14 1.51D-08. 1 vectors produced by pass 10 Test12= 2.27D-14 1.28D-09 XBig12= 1.20D-16 1.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 608 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.451 -0.000 111.381 10.615 -0.000 110.167 183.556 -0.000 133.121 10.654 -0.000 134.995 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 C C C C C C H C H C H H H H C C C C C H H H H H H 13 13 13 13 13 13 1 13 1 13 1 1 1 1 13 13 13 13 13 1 1 1 1 1 1 -0.20778 0.03518 0.03518 0.29948 0.00457 -0.01104 -0.00017 -0.01104 -0.00017 0.05032 0.00168 0.00230 0.00230 0.00657 0.01663 -0.00944 -0.00920 -0.00920 -0.29266 0.00036 0.00036 0.00053 0.00061 0.00061 0.00053 -116.79000 19.77389 19.77359 168.33426 2.56768 -6.20425 -0.36975 -6.20430 -0.36968 28.28455 3.75999 5.14597 5.14601 14.68675 9.34844 -5.30468 -5.17119 -5.17097 -164.50052 0.81467 0.81471 1.18017 1.36950 1.36934 1.18008 -41.67358 7.05582 7.05571 60.06585 0.91621 -2.21383 -0.13194 -2.21385 -0.13191 10.09263 1.34166 1.83621 1.83622 5.24060 3.33576 -1.89284 -1.84521 -1.84513 -58.69788 0.29069 0.29071 0.42111 0.48867 0.48862 0.42108 -38.95695 6.59586 6.59576 56.15026 0.85649 -2.06952 -0.12333 -2.06953 -0.12331 9.43471 1.25420 1.71651 1.71652 4.89897 3.11830 -1.76945 -1.72492 -1.72485 -54.87147 0.27174 0.27176 0.39366 0.45681 0.45676 0.39363 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 -0.274294 -0.015122 -0.015122 -0.162166 -0.008830 -0.002873 -0.002501 -0.002874 -0.002501 -0.001965 -0.002236 -0.001220 -0.001220 0.006311 0.149464 -0.067518 -0.087388 -0.087382 -0.659066 0.002603 0.002604 0.003431 0.005677 0.005677 0.003431 0.096261 -0.017478 -0.017477 -0.353298 -0.003595 -0.022051 0.000525 -0.022051 0.000525 -0.018552 -0.000829 0.007882 0.007882 -0.004551 -0.076048 0.040576 0.039536 0.039532 0.329710 0.000500 0.000500 -0.010082 0.004195 0.004195 -0.010083 0.178033 0.032599 0.032599 0.515464 0.012425 0.024925 0.001976 0.024925 0.001976 0.020517 0.003065 -0.006662 -0.006662 -0.001760 -0.073416 0.026942 0.047852 0.047849 0.329356 -0.003104 -0.003104 0.006652 -0.009872 -0.009872 0.006652 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 -0.000002 -0.003152 0.003153 0.000000 -0.000000 -0.020981 0.004789 0.020981 -0.004789 0.000000 -0.000000 -0.009456 0.009456 0.000000 -0.000004 0.000002 -0.006169 0.006175 0.000016 -0.004527 0.004527 -0.007942 -0.004291 0.004291 0.007942 -0.001164 -0.022090 -0.022089 -0.436928 -0.003563 -0.057058 0.002122 -0.057058 0.002122 -0.035342 -0.000332 -0.000981 -0.000981 -0.001753 0.007011 0.013367 -0.002801 -0.002802 0.002307 0.006259 0.006259 0.002244 -0.005904 -0.005904 0.002244 0.000000 0.016511 -0.016511 -0.000000 -0.000000 0.017884 0.003248 -0.017885 -0.003248 -0.000000 0.000000 0.000275 -0.000275 -0.000000 0.000000 -0.000000 -0.006074 0.006074 0.000000 0.007700 -0.007700 0.002635 -0.005870 0.005870 -0.002635 1.0 0.0 0.0026 -0.0 1.0 -0.0 -0.0026 0.0 1.0 -0.2743 0.0963 0.178 -36.808 12.917 23.891 -13.134 4.609 8.525 -12.278 4.309 7.969 1 C 13 0.7038 -0.5686 0.4259 0.6225 0.7824 0.0159 -0.3423 0.2539 0.9046 -0.0259 -0.0196 0.0456 -3.481 -2.637 6.118 -1.242 -0.941 2.183 -1.161 -0.88 2.041 2 C 13 0.7038 0.5686 0.4259 -0.6225 0.7824 -0.0159 -0.3423 -0.2539 0.9046 -0.0259 -0.0196 0.0456 -3.481 -2.637 6.118 -1.242 -0.941 2.183 -1.161 -0.88 2.041 3 C 13 0.898 0.0 0.44 -0.0 1.0 -0.0 -0.44 -0.0 0.898 -0.3763 -0.3533 0.7296 -50.49 -47.409 97.899 -18.016 -16.917 34.933 -16.842 -15.814 32.656 4 C 13 0.9869 0.0 0.161 -0.0 1.0 0.0 -0.161 -0.0 0.9869 -0.0094 -0.0036 0.013 -1.263 -0.482 1.745 -0.451 -0.172 0.623 -0.421 -0.161 0.582 5 C 13 0.7951 0.2516 0.5519 -0.0437 0.9313 -0.3617 -0.605 0.2635 0.7514 -0.0491 -0.028 0.0771 -6.591 -3.759 10.351 -2.352 -1.341 3.693 -2.199 -1.254 3.453 6 C 13 0.7988 -0.6007 0.032 -0.387 -0.4723 0.7919 0.4606 0.645 0.6098 -0.006 -0.001 0.007 -3.21 -0.532 3.743 -1.145 -0.19 1.335 -1.071 -0.178 1.248 7 H 1 0.7951 -0.2516 0.5519 0.0437 0.9313 0.3617 -0.605 -0.2635 0.7514 -0.0491 -0.028 0.0771 -6.591 -3.759 10.351 -2.352 -1.341 3.693 -2.199 -1.254 3.453 8 C 13 0.7988 0.6007 0.032 -0.3869 0.4723 0.7919 -0.4606 0.645 -0.6098 -0.006 -0.001 0.007 -3.21 -0.532 3.743 -1.146 -0.19 1.335 -1.071 -0.178 1.248 9 H 1 0.8072 0.0 0.5903 -0.0 1.0 0.0 -0.5903 -0.0 0.8072 -0.0278 -0.0186 0.0464 -3.732 -2.489 6.221 -1.332 -0.888 2.22 -1.245 -0.83 2.075 10 C 13 0.9981 0.0 0.0623 -0.0 1.0 -0.0 -0.0623 0.0 0.9981 -0.0023 -8.0E-4 0.0031 -1.204 -0.442 1.647 -0.43 -0.158 0.588 -0.402 -0.148 0.549 11 H 1 0.7005 0.4162 0.5797 -0.4748 -0.3346 0.814 -0.5328 0.8454 0.0368 -0.0077 -0.0062 0.0139 -4.082 -3.31 7.391 -1.456 -1.181 2.637 -1.362 -1.104 2.466 12 H 1 0.7005 -0.4162 0.5797 -0.4748 0.3346 0.814 0.5328 0.8455 -0.0368 -0.0077 -0.0062 0.0139 -4.082 -3.31 7.391 -1.456 -1.181 2.637 -1.362 -1.104 2.466 13 H 1 -0.0 1.0 0.0 0.2035 0.0 0.9791 0.9791 0.0 -0.2035 -0.0046 -0.0021 0.0067 -2.428 -1.133 3.562 -0.867 -0.404 1.271 -0.81 -0.378 1.188 14 H 1 0.0 1.0 -1.0E-4 -0.0314 1.0E-4 0.9995 0.9995 -0.0 0.0314 -0.076 -0.0736 0.1497 -10.205 -9.881 20.086 -3.641 -3.526 7.167 -3.404 -3.296 6.7 15 C 13 0.9905 -0.0 -0.1375 0.1375 0.0 0.9905 0.0 1.0 -0.0 -0.0694 0.0288 0.0406 -9.309 3.864 5.445 -3.322 1.379 1.943 -3.105 1.289 1.816 16 C 13 0.9985 0.0495 0.0228 -0.0544 0.8825 0.4671 0.003 -0.4676 0.8839 -0.0878 0.0367 0.0511 -11.776 4.925 6.851 -4.202 1.757 2.445 -3.928 1.643 2.285 17 C 13 0.9985 -0.0495 0.0229 0.0545 0.8825 -0.4671 0.003 0.4676 0.8839 -0.0878 0.0367 0.0511 -11.776 4.925 6.851 -4.202 1.757 2.445 -3.928 1.643 2.285 18 C 13 1.0 -0.0 -0.0023 0.0023 -5.0E-4 1.0 0.0 1.0 5.0E-4 -0.6591 0.3294 0.3297 -88.441 44.197 44.244 -31.558 15.771 15.787 -29.501 14.743 14.758 19 C 13 -0.4429 -0.551 0.7073 0.7208 -0.688 -0.0846 0.5332 0.4723 0.7019 -0.013 0.0062 0.0068 -6.948 3.303 3.645 -2.479 1.178 1.301 -2.318 1.102 1.216 20 H 1 -0.4429 0.551 0.7072 0.7208 0.6879 -0.0846 0.5331 -0.4723 0.7019 -0.013 0.0062 0.0068 -6.948 3.303 3.645 -2.479 1.178 1.301 -2.318 1.102 1.216 21 H 1 0.4205 0.8935 -0.1575 -0.6079 0.4064 0.6821 0.6735 -0.1911 0.7141 -0.0143 0.0062 0.0081 -7.622 3.32 4.302 -2.72 1.184 1.535 -2.542 1.107 1.435 22 H 1 0.3315 0.3516 0.8755 0.4982 0.7228 -0.4789 0.8012 -0.5949 -0.0644 -0.0145 0.0051 0.0093 -7.718 2.736 4.982 -2.754 0.976 1.778 -2.574 0.913 1.662 23 H 1 0.3315 -0.3516 0.8755 -0.4982 0.7228 0.479 0.8012 0.5949 -0.0644 -0.0145 0.0051 0.0093 -7.718 2.736 4.982 -2.754 0.976 1.778 -2.574 0.913 1.662 24 H 1 -4.60194947e-01 7.58592541e-06 5.92846868e-01 1.86450537e+02 -3.43324272e-07 1.11380815e+02 1.06153154e+01 -7.82997024e-06 1.10167395e+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 6 6 6 6 6 6 1 6 1 6 1 1 1 1 6 6 6 6 6 1 1 1 1 1 1 -0.072469566 -0.000001382 0.026572352 0.002526544 0.008350049 0.002313332 0.002526435 -0.008349697 0.002313656 0.019305749 0.000000286 -0.018158362 0.002694802 -0.000000142 0.005876475 0.003938040 0.002585669 -0.006104330 -0.000189514 0.000663847 -0.002161634 0.003937916 -0.002584945 -0.006105352 -0.000189398 -0.000663938 -0.002161705 0.002989609 -0.000000232 0.000539289 0.001474296 0.000000019 0.000290385 0.000104951 0.000640314 0.000792580 0.000104686 -0.000640926 0.000793035 0.000088849 0.000000020 -0.000444711 0.069919358 0.000000750 -0.003669994 0.001017062 -0.000000247 -0.003191557 0.000358069 -0.002176593 0.001184023 0.000359304 0.002176524 0.001184241 -0.036879461 0.000000468 0.000111991 -0.000075668 0.000192102 -0.000033922 -0.000075748 -0.000191949 -0.000033924 -0.000049458 0.000094810 0.000087320 -0.000683653 0.000004696 -0.000040167 -0.000683677 -0.000004680 -0.000040257 -0.000049524 -0.000094825 0.000087237 0.072469566 0.013314252 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.4478 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 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. 7493 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1749315281. 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= 29403 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 2.27D-14 1.28D-09 XBig12= 2.67D+02 9.77D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 2.27D-14 1.28D-09 XBig12= 4.22D+01 1.12D+00. 75 vectors produced by pass 2 Test12= 2.27D-14 1.28D-09 XBig12= 1.49D+00 2.26D-01. 75 vectors produced by pass 3 Test12= 2.27D-14 1.28D-09 XBig12= 3.80D-02 3.18D-02. 75 vectors produced by pass 4 Test12= 2.27D-14 1.28D-09 XBig12= 6.21D-04 3.03D-03. 75 vectors produced by pass 5 Test12= 2.27D-14 1.28D-09 XBig12= 7.95D-06 3.00D-04. 75 vectors produced by pass 6 Test12= 2.27D-14 1.28D-09 XBig12= 7.39D-08 3.09D-05. 55 vectors produced by pass 7 Test12= 2.27D-14 1.28D-09 XBig12= 6.23D-10 3.52D-06. 22 vectors produced by pass 8 Test12= 2.27D-14 1.28D-09 XBig12= 5.68D-12 2.42D-07. 3 vectors produced by pass 9 Test12= 2.27D-14 1.28D-09 XBig12= 4.98D-14 1.93D-08. 1 vectors produced by pass 10 Test12= 2.27D-14 1.28D-09 XBig12= 4.35D-16 1.97D-09. InvSVY: IOpt=1 It= 1 EMax= 7.95D-15 Solved reduced A of dimension 606 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.2302 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 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. 7493 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1749315281. 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= 29403 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 2.27D-14 1.28D-09 XBig12= 2.84D+02 9.78D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 2.27D-14 1.28D-09 XBig12= 4.91D+01 1.11D+00. 75 vectors produced by pass 2 Test12= 2.27D-14 1.28D-09 XBig12= 1.65D+00 2.51D-01. 75 vectors produced by pass 3 Test12= 2.27D-14 1.28D-09 XBig12= 4.40D-02 4.15D-02. 75 vectors produced by pass 4 Test12= 2.27D-14 1.28D-09 XBig12= 7.62D-04 3.33D-03. 75 vectors produced by pass 5 Test12= 2.27D-14 1.28D-09 XBig12= 9.10D-06 3.09D-04. 75 vectors produced by pass 6 Test12= 2.27D-14 1.28D-09 XBig12= 8.25D-08 3.04D-05. 55 vectors produced by pass 7 Test12= 2.27D-14 1.28D-09 XBig12= 6.78D-10 3.52D-06. 18 vectors produced by pass 8 Test12= 2.27D-14 1.28D-09 XBig12= 6.35D-12 2.59D-07. 3 vectors produced by pass 9 Test12= 2.27D-14 1.28D-09 XBig12= 5.76D-14 2.11D-08. 1 vectors produced by pass 10 Test12= 2.27D-14 1.28D-09 XBig12= 5.06D-16 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 8.61D-15 Solved reduced A of dimension 602 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.2031 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 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. 7493 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1749315281. 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= 29403 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 2.27D-14 1.28D-09 XBig12= 2.86D+02 9.81D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 2.27D-14 1.28D-09 XBig12= 4.99D+01 1.10D+00. 75 vectors produced by pass 2 Test12= 2.27D-14 1.28D-09 XBig12= 1.65D+00 2.50D-01. 75 vectors produced by pass 3 Test12= 2.27D-14 1.28D-09 XBig12= 4.41D-02 4.30D-02. 75 vectors produced by pass 4 Test12= 2.27D-14 1.28D-09 XBig12= 7.68D-04 3.37D-03. 75 vectors produced by pass 5 Test12= 2.27D-14 1.28D-09 XBig12= 9.13D-06 3.21D-04. 75 vectors produced by pass 6 Test12= 2.27D-14 1.28D-09 XBig12= 8.32D-08 3.12D-05. 55 vectors produced by pass 7 Test12= 2.27D-14 1.28D-09 XBig12= 6.80D-10 3.42D-06. 18 vectors produced by pass 8 Test12= 2.27D-14 1.28D-09 XBig12= 6.36D-12 2.59D-07. 3 vectors produced by pass 9 Test12= 2.27D-14 1.28D-09 XBig12= 5.77D-14 2.07D-08. 1 vectors produced by pass 10 Test12= 2.27D-14 1.28D-09 XBig12= 5.07D-16 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 602 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -501.528381274848 -501.574894467513 -0.046513192665 -501.632239893985 -0.057345426471 -501.638894122363 -0.006654228378 -501.640638271487 -0.001744149123 -501.642146620117 -0.001508348631 -501.642828905128 -0.000682285011 -501.643369454722 -0.000540549593 -501.643748968595 -0.000379513873 -501.643892131979 -0.000143163383 -501.643976950997 -0.000084819018 -501.644006388706 -0.000029437710 -501.644012492512 -0.000006103805 -501.644013679846 -0.000001187335 -501.644013753445 -0.000000073598 -501.644013770093 -0.000000016649 -501.644013775441 -0.000000005348 -501.644013776481 -0.000000001040 -501.644013776597 -0.000000000116 -501.644013776619 -0.000000000022 -501.644013776634 -0.000000000015 -501.644013777 21 0.2031 4.959437713407e+02 -2.660493681025e+03 9.124269500159e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221088910 LenY= 3221023444 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. 0.2031 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 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. 7493 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1749315281. 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= 29403 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 2.27D-14 1.28D-09 XBig12= 2.86D+02 9.81D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 2.27D-14 1.28D-09 XBig12= 4.99D+01 1.10D+00. 75 vectors produced by pass 2 Test12= 2.27D-14 1.28D-09 XBig12= 1.65D+00 2.50D-01. 75 vectors produced by pass 3 Test12= 2.27D-14 1.28D-09 XBig12= 4.41D-02 4.30D-02. 75 vectors produced by pass 4 Test12= 2.27D-14 1.28D-09 XBig12= 7.68D-04 3.37D-03. 75 vectors produced by pass 5 Test12= 2.27D-14 1.28D-09 XBig12= 9.13D-06 3.22D-04. 75 vectors produced by pass 6 Test12= 2.27D-14 1.28D-09 XBig12= 8.32D-08 3.12D-05. 55 vectors produced by pass 7 Test12= 2.27D-14 1.28D-09 XBig12= 6.80D-10 3.42D-06. 18 vectors produced by pass 8 Test12= 2.27D-14 1.28D-09 XBig12= 6.36D-12 2.59D-07. 3 vectors produced by pass 9 Test12= 2.27D-14 1.28D-09 XBig12= 5.77D-14 2.07D-08. 1 vectors produced by pass 10 Test12= 2.27D-14 1.28D-09 XBig12= 5.07D-16 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 6.25D-15 Solved reduced A of dimension 602 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.21 Bohr**3. 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0.291450e+00 -0.535436 -1.232888 8 0.290836e+00 -0.536352 -1.234997 9 0.263956e+00 -0.578469 -1.331974 0.942398e+03 2.974234 6.848427 1 0.769474e+01 0.886194 2.040537 2 0.361304e+01 0.557873 1.284550 3 0.356327e+01 0.551849 1.270678 4 0.177896e+01 0.250166 0.576029 5 0.174443e+01 0.241654 0.556428 6 0.149836e+01 0.175616 0.404372 7 0.107874e+01 0.032918 0.075796 8 0.107843e+01 0.032793 0.075510 9 0.106540e+01 0.027511 0.063347 0.100000e+01 0.000000 0.000000 0.856607e+08 7.932782 18.265905 0.102259e+07 6.009699 13.837844 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9352 0.0000 1.8278 2.0532 -80.5454 -72.4614 -76.3276 0.0000 -2.0202 -0.0000 -4.1006 3.9834 0.1172 0.0000 -2.0202 -0.0000 -61.3692 0.0000 11.8357 4.9015 0.0000 1.2823 7.5623 0.0000 1.3762 0.0000 -2388.7182 -431.2332 -405.5451 0.0000 -4.0865 0.0000 0.0000 -22.2040 -0.0000 -425.0493 -416.9549 -135.2799 -0.0000 7.1991 -0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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)|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) 0 1-A -501.6440138 0.203058 0. 0.008389 9.447E-9 2.181E-6 0.2040131 0.2135709 -501.4304429 -501.4294987 -501.4767787 C01 [X(C13H12)] 0.3659181 -0.0000016 0.7201444 -0.4939389 -0.0000011 1.0095132 0.0000002 -0.0962715 -0.0000012 0.2160198 -0.0000002 -0.1425339 0.1944172 0.0762095 -0.12984 -0.0304715 0.1192169 -0.3740474 -0.1807756 -0.0914243 0.023599 0.1944171 -0.0762093 -0.1298393 0.0304719 0.1192155 0.3740481 -0.1807752 0.0914251 0.0236006 0.6229938 -0.0000003 -0.4166775 -0.0000024 -0.1580755 0.000001 0.8419867 -0.0000006 -0.4747647 -0.0138826 -0.0000001 0.0245355 0. -0.0730272 0.0000001 -0.1010178 0.0000003 -0.1576201 0.0125734 -0.0846686 -0.1342822 -0.6279346 0.1754469 0.0887308 -0.2735875 0.138395 0.2880456 0.0142381 -0.1026055 0.0847301 -0.0255718 -0.0867151 0.0864504 -0.0437899 0.1043774 0.0245473 0.0125752 0.0846695 -0.1342822 0.6279359 0.1754458 -0.0887308 -0.2735859 -0.1383947 0.2880448 0.0142385 0.1026049 0.0847302 0.0255717 -0.0867148 -0.086451 -0.0437901 -0.1043776 0.0245467 -0.2129445 0.0000002 -0.0082914 0. -0.0888437 -0.0000001 0.0937296 -0.0000002 -0.0104581 0.0278179 0.0000003 -0.1130257 0.0000002 0.0836985 0.0000004 -0.0814984 0.0000004 -0.0750048 0.027159 0.0842902 0.0389492 0.1406506 -0.1081332 -0.1010854 0.0990655 -0.1050459 0.0007559 0.0271584 -0.0842907 0.0389492 -0.1406512 -0.1081333 0.101085 0.0990653 0.1050453 0.0007566 -0.200039 0.0000004 -0.0083028 0.0000006 0.0820544 0. -0.1623452 0.0000002 0.0935579 0.123521 0.0000006 -0.5715582 -0.0000002 -0.0943316 0.0000007 -0.0410729 0. -0.0491206 0.5677223 -0.0000005 -0.1224189 0. 0.0555957 0. -0.3382803 0.0000002 0.1900223 0.5433702 -0.0477782 -0.0251204 -0.2909378 0.1226653 0.0082703 0.179556 -0.0364544 0.0430727 0.5433711 0.0477771 -0.0251202 0.290936 0.1226643 -0.0082698 0.1795571 0.0364542 0.0430729 -2.4871121 0.0000024 0.499706 0.0000032 -0.032478 -0.0000007 0.0218325 0. -0.0344786 0.0830799 -0.0140703 -0.0091349 0.0083321 -0.0400435 -0.0853276 0.0201497 -0.0251258 -0.0045259 0.0830799 0.01407 -0.0091346 -0.0083325 -0.0400439 0.0853275 0.0201497 0.0251257 -0.0045255 0.08108 -0.0192897 -0.0022091 0.0243181 -0.0581284 -0.0179487 -0.0049418 -0.0736146 0.0161179 0.0770121 -0.0070882 0.0301666 0.0179189 0.0365326 -0.0199655 -0.0203549 0.036813 -0.0614131 0.077012 0.007088 0.0301667 -0.0179189 0.0365327 0.0199658 -0.020355 -0.0368126 -0.0614132 0.08108 0.0192893 -0.002209 -0.0243184 -0.0581288 0.0179484 -0.0049417 0.0736143 0.0161183 206.1716734|-0.000099|112.8276645|-14.629769|0.0000178|113.626452 0.000000414 0.000000001 0.000000638 -0.000000810 0.000000014 0.000001777 -0.000000809 -0.000000014 0.000001779 0.000001927 -0.000000003 0.000001912 -0.000001754 -0.000000000 0.000003119 0.000001067 -0.000000012 0.000003191 -0.000001625 -0.000000008 0.000001176 0.000001067 0.000000014 0.000003191 -0.000001625 0.000000008 0.000001176 0.000000114 -0.000000001 0.000004428 -0.000003286 0.000000000 0.000003612 0.000001878 -0.000000002 0.000003807 0.000001878 0.000000002 0.000003807 0.000000069 -0.000000000 0.000006094 -0.000000022 -0.000000000 -0.000002478 -0.000001802 -0.000000000 -0.000003613 0.000001109 0.000000017 -0.000003616 0.000001109 -0.000000018 -0.000003615 0.000000242 0.000000001 -0.000004770 -0.000002667 -0.000000004 -0.000003602 -0.000002667 0.000000004 -0.000003601 0.000000359 0.000000001 -0.000003606 0.000002736 -0.000000001 -0.000003600 0.000002736 0.000000001 -0.000003600 0.000000360 -0.000000001 -0.000003606 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;18;19;7;9;11;12;13;14;20;21;22;23;24;25/rA:25nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3802,0,-.0758;1.1384,-1.158,.5982;1.1384,1.158,.5982;1.2051,0,-1.2268;1.9988,0,1.2231;2.0697,-1.1583,-.6514;.718,-2.0044,1.1568;2.0697,1.1583,-.6514;.718,2.0044,1.1568;2.9179,0,-.0164;2.3502,0,2.2597;2.4854,-2.0189,-1.191;2.4854,2.0189,-1.191;4.013,0,.0235;-1.6926,0,-.0308;-2.4758,0,1.2603;-2.4828,1.1149,-.6712;-2.4828,-1.1148,-.6712;-3.2984,0,-.026;-2.471,.9203,1.8535;-2.471,-.9203,1.8535;-2.4767,2.0882,-.1698;-2.4705,1.1677,-1.7645;-2.4705,-1.1677,-1.7645;-2.4767,-2.0882,-.1698; Gaussian 16 GINC-N7637 ZW519 H-TS-cubene-fo-2_1_tight_redo ES64L-G16RevC.02 69 C1[X(C13H12)] 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;18;19;7;9;11;12;13;14;20;21;22;23;24;25/rA:25nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3802,0,-.0758;1.1384,-1.158,.5982;1.1384,1.158,.5982;1.2051,0,-1.2268;1.9988,0,1.2231;2.0697,-1.1583,-.6514;.718,-2.0044,1.1568;2.0697,1.1583,-.6514;.718,2.0044,1.1568;2.9179,0,-.0164;2.3502,0,2.2597;2.4854,-2.0189,-1.191;2.4854,2.0189,-1.191;4.013,0,.0235;-1.6926,0,-.0308;-2.4758,0,1.2603;-2.4828,1.1149,-.6712;-2.4828,-1.1148,-.6712;-3.2984,0,-.026;-2.471,.9203,1.8535;-2.471,-.9203,1.8535;-2.4767,2.0882,-.1698;-2.4705,1.1677,-1.7645;-2.4705,-1.1677,-1.7645;-2.4767,-2.0882,-.1698; H-TS-cubene-fo-2_1_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 12 12 12 12 12 12 1 12 1 12 1 1 1 1 12 12 12 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 0 1 0 1 1 1 1 0 0 0 0 0 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Structure from the checkpoint file: "/work/9492042.1.houk_pod_gold.q/Gau-27073.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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 8 8 10 15 15 15 15 16 16 16 17 17 17 18 18 18 2 3 4 15 5 6 7 5 8 9 6 8 10 11 10 12 10 13 14 16 17 18 19 19 20 21 19 22 23 19 24 25 1.5395 1.5395 1.4161 2.0732 1.5723 1.5585 1.0978 1.5723 1.5585 1.0978 1.5557 1.5557 1.5431 1.0945 1.5698 1.0976 1.5698 1.0976 1.0959 1.5102 1.5091 1.5091 1.6058 1.5268 1.0949 1.0949 1.5246 1.0949 1.0947 1.5246 1.0947 1.0949 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 5 5 6 1 1 1 5 5 8 1 1 6 2 2 2 3 3 10 2 2 2 4 4 10 3 3 3 4 4 10 5 5 5 6 6 8 1 1 1 16 16 17 15 15 19 19 20 15 15 19 19 22 15 15 19 19 24 16 16 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 17 17 17 17 17 18 18 18 18 18 19 19 19 3 4 15 4 15 15 5 6 7 6 7 7 5 8 9 8 9 9 6 8 8 3 10 11 10 11 11 4 10 12 10 12 12 4 10 13 10 13 13 6 8 14 8 14 14 16 17 18 17 18 18 20 21 20 21 21 22 23 22 23 23 24 25 24 25 25 17 18 18 97.5622 93.9552 118.8722 93.9552 118.8722 126.8712 83.6572 86.756 127.8889 89.5286 125.111 129.5468 83.6572 86.756 127.8889 89.5286 125.111 129.5468 91.3219 91.3219 96.2377 94.874 90.3818 123.5129 90.3818 123.5129 124.7224 87.9562 89.912 128.3663 84.2912 127.7655 124.9433 87.9562 89.912 128.3663 84.2912 127.7655 124.9433 90.1773 90.1773 124.4678 95.1005 123.6898 123.6898 122.4859 120.9523 120.9523 95.2305 95.2305 95.2512 117.4433 117.4433 117.3095 117.3095 114.3931 117.3602 116.9705 117.3405 117.6431 114.4791 116.9705 117.3602 117.6431 117.3405 114.4791 93.918 93.918 93.9844 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A70 A71 1 1 15 15 19 19 22 22 -1 -2 179.9241 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.8615 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 3 3 3 4 4 4 15 15 15 2 2 2 4 4 4 15 15 15 2 2 3 3 15 15 2 2 2 3 3 3 4 4 4 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 8 8 8 9 9 9 1 1 1 5 5 5 9 9 9 1 1 1 8 8 8 1 1 1 6 6 6 2 2 2 3 3 3 11 11 11 2 2 2 4 4 4 12 12 12 3 3 3 4 4 4 13 13 13 1 1 17 17 18 18 1 1 16 16 18 18 1 1 16 16 17 17 20 20 21 21 22 22 23 23 24 24 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 15 15 15 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 5 6 7 5 6 7 5 6 7 5 8 9 5 8 9 5 8 9 6 8 6 8 6 8 16 17 18 16 17 18 16 17 18 3 10 11 3 10 11 3 10 11 4 10 12 4 10 12 4 10 12 2 10 11 2 10 11 2 10 11 4 10 13 4 10 13 4 10 13 2 10 12 2 10 12 3 10 13 3 10 13 6 8 14 6 8 14 6 8 14 5 8 14 5 8 14 5 8 14 5 6 14 5 6 14 5 6 14 20 21 20 21 20 21 22 23 22 23 22 23 24 25 24 25 24 25 17 18 17 18 16 18 16 18 16 17 16 17 -3.8397 -93.7256 126.4595 90.6872 0.8013 -139.0136 -132.8483 137.2658 -2.549 3.8397 93.7256 -126.4595 -90.6872 -0.8013 139.0136 132.8483 -137.2658 2.549 -0.8016 -97.0733 97.0733 0.8016 -131.8641 131.8641 59.2009 179.7237 -61.3218 -59.2009 61.3218 -179.7237 180.0 -59.4773 59.4773 3.7404 -86.6754 139.8844 90.5288 0.113 -133.3273 -128.8854 140.6988 7.2586 -0.7281 83.5626 -139.6097 -84.4018 -0.1111 136.7166 137.9412 -137.7681 -0.9404 -3.7404 86.6754 -139.8844 -90.5288 -0.113 133.3273 128.8854 -140.6988 -7.2586 0.7281 -83.5626 139.6097 84.4018 0.1111 -136.7166 -137.9412 137.7681 0.9404 0.7905 -89.3254 140.0799 92.2652 2.1493 -128.4454 -0.7905 89.3254 -140.0799 -92.2652 -2.1493 128.4454 -0.1122 94.989 -132.5616 -94.989 0.1122 132.5616 132.4494 -132.4494 0.0 0.1131 -90.0807 133.1323 88.068 -2.1259 -138.9128 -139.0104 130.7957 -5.9913 -0.1132 90.0807 -133.1323 -88.068 2.1259 138.9128 139.0104 -130.7957 5.9913 71.2831 -71.2831 -60.828 156.6058 -156.6058 60.828 -72.2685 69.6203 60.8725 -157.2387 156.6314 -61.4798 -69.6203 72.2685 157.2387 -60.8725 61.4798 -156.6314 61.784 156.0566 -156.0566 -61.784 -61.7025 -155.9132 155.4178 61.207 -155.4178 -61.207 61.7025 155.9132 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.09915 0.00077 0.00547 0.00639 0.00842 0.00868 0.01245 0.01311 0.01366 0.01540 0.01913 0.01927 0.02139 0.02331 0.02521 0.02665 0.02773 0.02821 0.02829 0.02907 0.03026 0.03027 0.03034 0.03111 0.03697 0.03850 0.03883 0.04070 0.04890 0.05415 0.05749 0.05760 0.05773 0.07344 0.07641 0.07806 0.08087 0.09856 0.10085 0.10391 0.12022 0.13374 0.13488 0.13554 0.13564 0.14455 0.14811 0.15514 0.15738 0.16636 0.17985 0.23971 0.26559 0.27252 0.27389 0.29429 0.30405 0.34653 0.34655 0.34859 0.34864 0.35312 0.35635 0.35673 0.35797 0.35813 0.35924 0.35931 0.35995 R4 R23 R3 A1 A5 1 -0.85005 0.22778 0.20509 -0.07184 0.06282 A3 A13 A7 D3 D12 Angle between quadratic step and forces= 70.05 degrees. 1 2 0.00000215 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 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 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 2.90925 2.90925 2.67606 3.91785 2.97112 2.94507 2.07458 2.97112 2.94507 2.07458 2.93993 2.93993 2.91608 2.06833 2.96647 2.07414 2.96647 2.07414 2.07088 2.85379 2.85177 2.85177 3.03454 2.88520 2.06906 2.06906 2.88100 2.06901 2.06860 2.88100 2.06860 2.06901 1.70278 1.63983 2.07471 1.63983 2.07471 2.21432 1.46009 1.51418 2.23208 1.56257 2.18360 2.26102 1.46009 1.51418 2.23208 1.56257 2.18360 2.26102 1.59387 1.59387 1.67966 1.65586 1.57746 2.15571 1.57746 2.15571 2.17682 1.53513 1.56926 2.24042 1.47116 2.22993 2.18067 1.53513 1.56926 2.24042 1.47116 2.22993 2.18067 1.57389 1.57389 2.17237 1.65982 2.15879 2.15879 2.13778 2.11102 2.11102 1.66208 1.66208 1.66245 2.04977 2.04977 2.04744 2.04744 1.99654 2.04832 2.04152 2.04798 2.05326 1.99804 2.04152 2.04832 2.05326 2.04798 1.99804 1.63918 1.63918 1.64034 3.14027 3.12172 -0.06702 -1.63582 2.20714 1.58279 0.01399 -2.42624 -2.31864 2.39574 -0.04449 0.06702 1.63582 -2.20714 -1.58279 -0.01399 2.42624 2.31864 -2.39574 0.04449 -0.01399 -1.69425 1.69425 0.01399 -2.30146 2.30146 1.03325 3.13677 -1.07027 -1.03325 1.07027 -3.13677 3.14159 -1.03807 1.03807 0.06528 -1.51277 2.44144 1.58003 0.00197 -2.32700 -2.24947 2.45566 0.12669 -0.01271 1.45844 -2.43665 -1.47309 -0.00194 2.38616 2.40753 -2.40451 -0.01641 -0.06528 1.51277 -2.44144 -1.58003 -0.00197 2.32700 2.24947 -2.45566 -0.12669 0.01271 -1.45844 2.43665 1.47309 0.00194 -2.38616 -2.40753 2.40451 0.01641 0.01380 -1.55902 2.44485 1.61033 0.03751 -2.24180 -0.01380 1.55902 -2.44485 -1.61033 -0.03751 2.24180 -0.00196 1.65787 -2.31364 -1.65787 0.00196 2.31364 2.31168 -2.31168 -0.00000 0.00197 -1.57221 2.32360 1.53708 -0.03710 -2.42449 -2.42619 2.28282 -0.10457 -0.00197 1.57221 -2.32360 -1.53708 0.03710 2.42449 2.42619 -2.28282 0.10457 1.24412 -1.24412 -1.06165 2.73329 -2.73329 1.06165 -1.26132 1.21510 1.06243 -2.74433 2.73373 -1.07302 -1.21510 1.26132 2.74433 -1.06243 1.07302 -2.73373 1.07833 2.72370 -2.72370 -1.07833 -1.07691 -2.72120 2.71255 1.06826 -2.71255 -1.06826 1.07691 2.72120 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.90925 2.90925 2.67606 3.91785 2.97112 2.94507 2.07458 2.97112 2.94507 2.07458 2.93993 2.93993 2.91608 2.06833 2.96647 2.07414 2.96647 2.07414 2.07088 2.85379 2.85177 2.85177 3.03454 2.88520 2.06906 2.06906 2.88100 2.06901 2.06860 2.88100 2.06860 2.06901 1.70278 1.63983 2.07471 1.63983 2.07471 2.21432 1.46009 1.51418 2.23208 1.56257 2.18360 2.26102 1.46009 1.51418 2.23208 1.56257 2.18360 2.26102 1.59387 1.59387 1.67966 1.65586 1.57746 2.15571 1.57746 2.15571 2.17682 1.53513 1.56926 2.24042 1.47116 2.22993 2.18067 1.53513 1.56926 2.24042 1.47116 2.22993 2.18067 1.57389 1.57389 2.17237 1.65982 2.15879 2.15879 2.13778 2.11102 2.11102 1.66208 1.66208 1.66245 2.04977 2.04977 2.04744 2.04744 1.99654 2.04832 2.04152 2.04798 2.05326 1.99804 2.04152 2.04832 2.05326 2.04798 1.99804 1.63918 1.63918 1.64034 3.14027 3.12173 -0.06702 -1.63582 2.20714 1.58279 0.01399 -2.42624 -2.31864 2.39574 -0.04449 0.06702 1.63582 -2.20714 -1.58279 -0.01399 2.42624 2.31864 -2.39574 0.04449 -0.01399 -1.69425 1.69425 0.01399 -2.30146 2.30146 1.03325 3.13677 -1.07027 -1.03325 1.07027 -3.13677 3.14159 -1.03808 1.03808 0.06528 -1.51277 2.44144 1.58003 0.00197 -2.32700 -2.24947 2.45566 0.12669 -0.01271 1.45844 -2.43665 -1.47309 -0.00194 2.38616 2.40753 -2.40451 -0.01641 -0.06528 1.51277 -2.44144 -1.58003 -0.00197 2.32700 2.24947 -2.45566 -0.12669 0.01271 -1.45844 2.43665 1.47309 0.00194 -2.38616 -2.40753 2.40451 0.01641 0.01380 -1.55902 2.44485 1.61033 0.03751 -2.24180 -0.01380 1.55902 -2.44485 -1.61033 -0.03751 2.24180 -0.00196 1.65787 -2.31364 -1.65787 0.00196 2.31364 2.31168 -2.31168 0.00000 0.00197 -1.57221 2.32360 1.53708 -0.03710 -2.42449 -2.42619 2.28282 -0.10457 -0.00197 1.57221 -2.32360 -1.53708 0.03710 2.42449 2.42619 -2.28282 0.10457 1.24412 -1.24412 -1.06165 2.73329 -2.73329 1.06165 -1.26132 1.21511 1.06243 -2.74433 2.73373 -1.07302 -1.21511 1.26132 2.74433 -1.06243 1.07302 -2.73373 1.07833 2.72370 -2.72370 -1.07833 -1.07691 -2.72120 2.71255 1.06826 -2.71255 -1.06826 1.07691 2.72120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000013 0.000002 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.178167e-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 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 8 8 10 15 15 15 15 16 16 16 17 17 17 18 18 18 2 3 4 15 5 6 7 5 8 9 6 8 10 11 10 12 10 13 14 16 17 18 19 19 20 21 19 22 23 19 24 25 1.5395 1.5395 1.4161 2.0732 1.5723 1.5585 1.0978 1.5723 1.5585 1.0978 1.5557 1.5557 1.5431 1.0945 1.5698 1.0976 1.5698 1.0976 1.0959 1.5102 1.5091 1.5091 1.6058 1.5268 1.0949 1.0949 1.5246 1.0949 1.0947 1.5246 1.0947 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 5 5 6 1 1 1 5 5 8 1 1 6 2 2 2 3 3 10 2 2 2 4 4 10 3 3 3 4 4 10 5 5 5 6 6 8 1 1 1 16 16 17 15 15 19 19 20 15 15 19 19 22 15 15 19 19 24 16 16 17 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 17 17 17 17 17 18 18 18 18 18 19 19 19 3 4 15 4 15 15 5 6 7 6 7 7 5 8 9 8 9 9 6 8 8 3 10 11 10 11 11 4 10 12 10 12 12 4 10 13 10 13 13 6 8 14 8 14 14 16 17 18 17 18 18 20 21 20 21 21 22 23 22 23 23 24 25 24 25 25 17 18 18 97.5622 93.9552 118.8722 93.9552 118.8722 126.8712 83.6572 86.756 127.8889 89.5286 125.111 129.5468 83.6572 86.756 127.8889 89.5286 125.111 129.5468 91.3219 91.3219 96.2377 94.874 90.3818 123.5129 90.3818 123.5129 124.7224 87.9562 89.912 128.3663 84.2912 127.7655 124.9433 87.9562 89.912 128.3663 84.2912 127.7655 124.9433 90.1773 90.1773 124.4678 95.1005 123.6898 123.6898 122.4859 120.9523 120.9523 95.2305 95.2305 95.2512 117.4433 117.4433 117.3095 117.3095 114.3931 117.3602 116.9705 117.3405 117.6431 114.4791 116.9705 117.3602 117.6431 117.3405 114.4791 93.918 93.918 93.9844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A70 1 15 19 22 -1 179.9241 -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 3 3 3 4 4 4 15 15 15 2 2 2 4 4 4 15 15 15 2 2 3 3 15 15 2 2 2 3 3 3 4 4 4 1 1 1 6 6 6 7 7 7 1 1 1 5 5 5 7 7 7 1 1 1 8 8 8 9 9 9 1 1 1 5 5 5 9 9 9 1 1 1 8 8 8 1 1 1 6 6 6 2 2 2 3 3 3 11 11 11 2 2 2 4 4 4 12 12 12 3 3 3 4 4 4 13 13 13 1 1 17 17 18 18 1 1 16 16 18 18 1 1 16 16 17 17 20 20 21 21 22 22 23 23 24 24 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 15 15 15 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 5 6 7 5 6 7 5 6 7 5 8 9 5 8 9 5 8 9 6 8 6 8 6 8 16 17 18 16 17 18 16 17 18 3 10 11 3 10 11 3 10 11 4 10 12 4 10 12 4 10 12 2 10 11 2 10 11 2 10 11 4 10 13 4 10 13 4 10 13 2 10 12 2 10 12 3 10 13 3 10 13 6 8 14 6 8 14 6 8 14 5 8 14 5 8 14 5 8 14 5 6 14 5 6 14 5 6 14 20 21 20 21 20 21 22 23 22 23 22 23 24 25 24 25 24 25 17 18 17 18 16 18 16 18 16 17 16 -3.8397 -93.7256 126.4595 90.6872 0.8013 -139.0136 -132.8483 137.2658 -2.549 3.8397 93.7256 -126.4595 -90.6872 -0.8013 139.0136 132.8483 -137.2658 2.549 -0.8016 -97.0733 97.0733 0.8016 -131.8641 131.8641 59.2009 179.7237 -61.3218 -59.2009 61.3218 -179.7237 180.0 -59.4773 59.4773 3.7404 -86.6754 139.8844 90.5288 0.113 -133.3273 -128.8854 140.6988 7.2586 -0.7281 83.5626 -139.6097 -84.4018 -0.1111 136.7166 137.9412 -137.7681 -0.9404 -3.7404 86.6754 -139.8844 -90.5288 -0.113 133.3273 128.8854 -140.6988 -7.2586 0.7281 -83.5626 139.6097 84.4018 0.1111 -136.7166 -137.9412 137.7681 0.9404 0.7905 -89.3254 140.0799 92.2652 2.1493 -128.4454 -0.7905 89.3254 -140.0799 -92.2652 -2.1493 128.4454 -0.1122 94.989 -132.5616 -94.989 0.1122 132.5616 132.4494 -132.4494 0.0 0.1132 -90.0807 133.1323 88.068 -2.1259 -138.9128 -139.0104 130.7957 -5.9913 -0.1131 90.0807 -133.1323 -88.068 2.1259 138.9128 139.0104 -130.7957 5.9913 71.2831 -71.2831 -60.828 156.6058 -156.6058 60.828 -72.2685 69.6203 60.8725 -157.2387 156.6314 -61.4798 -69.6203 72.2685 157.2387 -60.8725 61.4798 -156.6314 61.784 156.0566 -156.0566 -61.784 -61.7025 -155.9132 155.4178 61.207 -155.4178 -61.207 61.7025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 255 A 242 A 242 409 255 45 45 750.4954650178 25 25 25 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 -0.0165191259 0.000000 1.539511 0.000000 1.539511 2.316032 0.000000 1.416111 2.162457 2.162457 0.000000 2.075392 1.572250 1.572250 2.575344 0.000000 2.127760 1.558465 2.791798 1.555745 2.204646 0.000000 2.377226 1.097820 3.238796 3.152293 2.379642 2.410960 0.000000 2.127760 2.791798 1.558465 1.555745 2.204646 2.316600 3.885820 0.000000 2.377226 3.238796 1.097820 3.152293 2.379642 3.885820 4.008833 2.410960 0.000000 2.538399 2.210325 2.210325 2.097313 1.543123 1.569790 3.199057 1.569790 3.199057 0.000000 3.055409 2.360122 2.360122 3.669787 1.094513 3.145605 2.810359 3.145605 2.810359 2.345903 0.000000 3.122775 2.399364 3.886999 2.390937 3.184471 1.097589 2.938782 3.249432 4.982323 2.375431 4.000228 0.000000 3.122775 3.886999 2.399364 2.390937 3.184471 3.249432 4.982323 1.097589 2.938782 2.375431 4.000228 4.037859 0.000000 3.634198 3.151997 3.151997 3.073713 2.344403 2.360851 4.019914 2.360851 4.019914 1.095865 2.786757 2.807945 2.807945 0.000000 2.073235 3.122617 3.122617 3.134788 3.898561 3.985132 3.352442 3.985132 3.352442 4.610474 4.646532 4.783051 4.783051 5.705848 0.000000 3.153103 3.852495 3.852495 4.442436 4.474811 5.065372 3.772094 5.065372 3.772094 5.542773 4.928387 5.890586 5.890586 6.605687 1.510159 0.000000 3.129536 4.459804 3.837420 3.892600 4.991605 5.088496 4.828684 4.552742 3.791792 5.553285 5.761106 5.896954 5.076499 6.627303 1.509091 2.230122 0.000000 3.129536 3.837420 4.459804 3.892600 4.991606 4.552742 3.791793 5.088496 4.828684 5.553285 5.761106 5.076499 5.896953 6.627303 1.509091 2.230122 2.229702 0.000000 3.678886 4.627633 4.627633 4.660828 5.442466 5.527097 4.641934 5.527097 4.641934 6.216260 6.093452 6.235826 6.235826 7.311557 1.605808 1.526783 1.524560 1.524560 0.000000 3.563444 4.349976 3.828759 4.883520 4.606877 5.586805 4.382752 5.191190 3.439454 5.777827 4.924962 6.517177 5.919586 6.799857 2.236843 1.094902 2.532117 3.242779 2.250288 0.000000 3.563444 3.828758 4.349976 4.883520 4.606877 5.191189 3.439454 5.586805 4.382753 5.777827 4.924962 5.919585 6.517177 6.799857 2.236843 1.094902 3.242779 2.532117 2.250288 1.840605 0.000000 3.539977 4.919006 3.811037 4.362781 5.131433 5.607290 5.358694 4.665480 3.460231 5.786724 5.793294 6.521836 5.066628 6.820197 2.234904 2.530971 1.094870 3.242039 2.248616 2.336168 3.625567 0.000000 3.513023 4.900474 4.313460 3.893903 5.501266 5.221336 5.363048 4.674647 4.404580 5.783915 6.387186 5.919828 5.061088 6.826137 2.230256 3.242325 1.094657 2.530883 2.251920 3.626363 4.177192 1.841262 0.000000 3.513023 4.313460 4.900473 3.893903 5.501266 4.674647 4.404580 5.221336 5.363048 5.783915 6.387186 5.061089 5.919827 6.826137 2.230256 3.242325 2.530883 1.094657 2.251920 4.177192 3.626363 3.625393 2.335332 0.000000 3.539978 3.811037 4.919007 4.362781 5.131434 4.665480 3.460232 5.607290 5.358694 5.786724 5.793294 5.066628 6.521835 6.820197 2.234904 2.530971 3.242039 1.094870 2.248616 3.625567 2.336168 4.176377 3.625393 1.841262 0.000000 C13H12 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 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;4;5;6;8;10;15;16;17;18;19;7;9;11;12;13;14;20;21;22;23;24;25/rA:25nC0C0C0C0C0C0H0C0H0C0H0H0H0H0C0C0C0C0C0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3706,0,-.0769;-1.1306,1.158,.595;-1.1306,-1.158,.595;-1.1923,0,-1.2303;-1.9928,0,1.2175;-2.0584,1.1583,-.6572;-.7118,2.0044,1.1548;-2.0584,-1.1583,-.6572;-.7118,-2.0044,1.1548;-2.9084,0,-.0246;-2.347,0,2.2531;-2.4727,2.0189,-1.198;-2.4727,-2.0189,-1.198;-4.0037,0,.0122;1.7021,0,-.0262;2.4817,0,1.2672;2.4941,-1.1149,-.6643;2.4941,1.1149,-.6643;3.3078,0,-.0168;2.4752,-.9203,1.8603;2.4752,.9203,1.8603;2.4866,-2.0882,-.163;2.4848,-1.1677,-1.7576;2.4848,1.1677,-1.7576;2.4866,2.0882,-.163; 2.1740764 0.5805808 0.5706893 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= 254 254 254 254 254 MxSgAt= 25 MxSgA2= 25. 1 open 1 1 1 -501.644013776631 -501.644013777 1 0.2031 4.959437709398e+02 -2.660493682105e+03 9.124269514964e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221088910 LenY= 3221023444 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. 0.2031 Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111 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. 7493 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1749315281. 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= 29403 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 2.27D-14 1.28D-09 XBig12= 2.86D+02 9.81D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 2.27D-14 1.28D-09 XBig12= 4.99D+01 1.10D+00. 75 vectors produced by pass 2 Test12= 2.27D-14 1.28D-09 XBig12= 1.65D+00 2.50D-01. 75 vectors produced by pass 3 Test12= 2.27D-14 1.28D-09 XBig12= 4.41D-02 4.30D-02. 75 vectors produced by pass 4 Test12= 2.27D-14 1.28D-09 XBig12= 7.68D-04 3.37D-03. 75 vectors produced by pass 5 Test12= 2.27D-14 1.28D-09 XBig12= 9.13D-06 3.22D-04. 75 vectors produced by pass 6 Test12= 2.27D-14 1.28D-09 XBig12= 8.32D-08 3.12D-05. 55 vectors produced by pass 7 Test12= 2.27D-14 1.28D-09 XBig12= 6.80D-10 3.42D-06. 18 vectors produced by pass 8 Test12= 2.27D-14 1.28D-09 XBig12= 6.36D-12 2.59D-07. 3 vectors produced by pass 9 Test12= 2.27D-14 1.28D-09 XBig12= 5.77D-14 2.07D-08. 1 vectors produced by pass 10 Test12= 2.27D-14 1.28D-09 XBig12= 5.07D-16 2.12D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 602 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.089 -0.000 112.828 14.888 0.000 113.709 219.837 -0.000 134.561 20.258 0.000 142.215 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 C C C C C C H C H C H H H H C C C C C H H H H H H 13 13 13 13 13 13 1 13 1 13 1 1 1 1 13 13 13 13 13 1 1 1 1 1 1 0.14814 -0.01929 -0.01929 -0.15053 0.00273 0.00754 0.00117 0.00754 0.00117 -0.02682 -0.00008 -0.00044 -0.00044 -0.00369 -0.01193 0.00185 0.00218 0.00218 0.10888 -0.00007 -0.00007 -0.00014 -0.00018 -0.00018 -0.00014 83.27053 -10.84316 -10.84316 -84.61386 1.53582 4.23647 2.62079 4.23647 2.62079 -15.07505 -0.17279 -0.97567 -0.97567 -8.24371 -6.70488 1.03999 1.22611 1.22611 61.19902 -0.14600 -0.14600 -0.31672 -0.40558 -0.40558 -0.31672 29.71300 -3.86911 -3.86911 -30.19233 0.54802 1.51168 0.93516 1.51168 0.93516 -5.37915 -0.06166 -0.34814 -0.34814 -2.94156 -2.39247 0.37110 0.43751 0.43751 21.83733 -0.05210 -0.05210 -0.11301 -0.14472 -0.14472 -0.11301 27.77606 -3.61689 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|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) 0 1-A -501.6440138 0.203058 0. 0.008389 2.38E-9 2.182E-6 0.2040131 0.2135709 -501.4304429 -501.4294987 -501.4767787 -3.057041,2.9615496,0.0954914,0.0000056,1.4931803,0.0000026 C01 [X(C13H12)] 0.3659178 -0.0000016 0.7201443 -0.4939374 -0.0000011 1.0095123 0.0000002 -0.0962715 -0.0000012 0.2160194 -0.0000002 -0.1425335 0.1944171 0.0762095 -0.12984 -0.0304718 0.1192171 -0.3740473 -0.1807756 -0.0914243 0.0235991 0.194417 -0.0762093 -0.1298393 0.0304721 0.1192157 0.374048 -0.1807753 0.091425 0.0236007 0.6229932 -0.0000003 -0.4166773 -0.0000024 -0.1580758 0.000001 0.841987 -0.0000006 -0.4747652 -0.0138827 -0.0000001 0.0245353 0. -0.0730272 0.0000001 -0.101018 0.0000003 -0.1576199 0.0125734 -0.0846686 -0.1342821 -0.6279346 0.1754472 0.0887309 -0.2735874 0.138395 0.2880455 0.0142381 -0.1026055 0.0847301 -0.0255719 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