Gaussian 16 GINC-N7072 ZW519 ABO_G-TS ES64L-G16RevC.02 5-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 33 33 49 49 282 (5D, 7F) def2SVP 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 93 C1[X(C13H20)] C1[X(C13H20)] C1[X(C13H20)] C1[X(C13H20)] C1[X(C13H20)] C1[X(C13H20)] C1[X(C13H20)] C1[X(C13H20)] C1[X(C13H20)] C1[X(C13H20)] C1[X(C13H20)] C1[X(C13H20)] C1[X(C13H20)] C1[X(C13H20)] C1[X(C13H20)] C1[X(C13H20)] C1[X(C13H20)] C1[X(C13H20)] C1[X(C13H20)] C1[X(C13H20)] C1[X(C13H20)] C1[X(C13H20)] C1[X(C13H20)] C1[X(C13H20)] C1[X(C13H20)] C1[X(C13H20)] C1[X(C13H20)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,gdiis,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 156.13909999999998 0 1 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31;32;33/rA:33nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.131,-.0138,-.3195;-5.0524,-1.5473,-.4208;-3.6412,-1.2341,-1.1928;-2.5875,.7623,-.8164;-2.528,-.3169,.5108;-3.8866,-1.0074,-2.2093;-2.8923,-1.9983,-1.1913;-4.7834,-1.0027,.9681;-5.6083,-.9344,1.6462;-3.9953,-1.4382,1.5462;-6.1897,-.4205,-.7533;-6.9691,-.5999,-.0425;-6.6249,-.3959,-1.7305;-5.388,-2.5525,-.5686;-4.464,.1609,.1296;-5.3995,.8946,-.4096;-4.9778,1.3897,-1.2593;-6.5819,2.5009,.7556;-5.979,2.5532,2.2827;-6.5941,3.9233,2.8561;-7.6908,3.9661,1.8745;-8.8059,3.0173,1.8772;-7.872,1.7789,1.485;-6.3838,2.9948,-.1726;-6.378,1.6999,2.7902;-4.9133,2.5381,2.3773;-5.9227,4.7205,2.6141;-6.8074,3.9964,3.902;-7.9967,4.9728,1.6797;-9.4371,2.9362,2.7374;-9.4379,3.2524,1.0464;-8.3955,1.0484,.9043;-7.4911,1.3056,2.3658; /u/local/apps/gaussian/G16_C02/g16_avx2/g16 /u/local/apps/gaussian/G16_C02/g16_avx2/l1.exe "/work/9765529.1.houk_pod_smp.q/Gau-11480.inp" -scrdir="/work/9765529.1.houk_pod_smp.q/" nproc=12 mem=24GB chk=ABO_G-TS.chk #p opt=(calcall,ts,noeigen,gdiis,tight) freq uwb97xd guess=(mix,always 1/5=1,7=10,10=4,11=1,18=20,19=11,26=4,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,19=11,26=4/3(3) 2/9=110/2 7/8=1,9=1,25=1,44=-1/16 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-58,75=-5,116=2,140=1/1,2,3 4/13=-1/1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 7/10=1,25=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,19=11,26=4/3(-8) 2/9=110/2 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1 7/8=1,9=1,25=1,44=-1/16 99//99 ABO_G-TS 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 12 12 12 1 1 1 1 12 1 1 12 1 1 1 12 12 1 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 1 1 1 0 1 1 0 1 1 1 0 0 1 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 2 2 2 3 3 8 8 8 11 11 11 12 15 16 16 16 17 18 18 18 19 19 19 20 20 20 21 21 22 22 22 23 23 3 4 5 15 3 8 11 14 6 7 9 10 15 12 13 16 32 16 17 18 24 24 19 23 24 20 25 26 21 27 28 22 29 23 30 31 32 33 1.5849 1.07 1.07 1.4174 1.6387 1.516 1.6351 1.07 1.07 1.07 1.07 1.07 1.4694 1.07 1.07 1.5723 2.3766 1.3054 1.07 2.31 2.3315 2.3946 1.6426 1.6485 1.07 1.6075 1.07 1.07 1.4725 1.07 1.07 1.4641 1.07 1.5999 1.07 1.07 1.07 1.07 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 3 3 3 4 4 5 3 3 3 8 8 11 1 1 1 2 2 6 2 2 2 9 9 10 2 2 2 12 12 13 11 1 1 8 11 11 11 11 15 15 15 17 16 16 19 19 23 18 18 18 20 20 25 19 19 19 21 21 27 20 20 22 21 21 21 23 23 30 18 18 18 22 22 32 17 12 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 12 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 32 4 5 15 5 15 15 8 11 14 11 14 14 2 6 7 6 7 7 9 10 15 10 15 15 12 13 16 13 16 16 32 8 16 16 15 17 18 24 17 18 24 18 19 23 23 24 24 20 25 26 25 26 26 21 27 28 27 28 28 22 29 29 23 30 31 30 31 31 22 32 33 32 33 33 18 23 117.7809 113.0117 88.0959 106.2348 122.3762 108.6072 102.1285 111.806 112.618 93.5682 121.3077 113.6511 99.4845 115.7365 108.8927 106.8914 117.7471 108.2459 117.8196 118.6517 78.4762 104.564 118.5942 118.0704 104.8306 118.9787 100.5061 108.3218 111.1653 112.6329 125.8416 106.7122 127.7584 121.6698 88.8765 114.2983 115.7618 124.2967 107.7972 123.3166 140.0688 106.2917 107.6497 108.6162 83.6769 136.3718 136.9645 102.609 106.1779 116.5703 111.5818 111.1974 108.5582 94.1309 108.3164 118.8964 107.1543 120.0754 107.17 123.1786 111.2044 113.0969 93.245 119.9909 107.8223 118.859 108.9372 107.0055 103.0757 116.2156 106.2244 112.0798 110.3903 108.5973 101.1257 113.332 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 4 4 4 5 5 5 15 15 15 3 3 4 4 5 5 8 8 8 11 11 11 14 14 14 3 3 3 11 11 11 14 14 14 3 3 3 8 8 8 14 14 14 2 2 9 9 10 10 2 13 16 2 2 2 2 12 12 12 12 13 13 13 13 11 1 1 1 1 8 8 8 8 11 11 15 15 17 17 18 16 16 16 23 23 23 24 24 24 16 16 16 19 19 19 24 24 24 19 23 18 18 18 25 25 25 26 26 26 19 19 27 27 28 28 20 20 20 29 29 29 21 21 21 30 30 30 31 31 31 18 22 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 3 3 3 3 3 3 3 3 3 15 15 15 15 15 15 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 32 16 16 16 16 16 16 16 16 18 18 18 18 18 18 24 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 24 24 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 32 32 32 2 6 7 2 6 7 2 6 7 8 16 8 16 8 16 1 6 7 1 6 7 1 6 7 9 10 15 9 10 15 9 10 15 12 13 16 12 13 16 12 13 16 1 16 1 16 1 16 32 32 32 15 17 18 24 15 17 18 24 15 17 18 24 23 11 17 18 24 11 17 18 24 19 23 19 23 19 23 16 20 25 26 20 25 26 20 25 26 22 32 33 22 32 33 22 32 33 17 17 21 27 28 21 27 28 21 27 28 22 29 22 29 22 29 23 30 31 23 30 31 18 32 33 18 32 33 18 32 33 12 12 12 -145.3765 -31.3249 90.8388 90.0778 -155.8706 -33.7069 -19.3571 94.6945 -143.1419 68.1882 -89.6186 -169.7315 32.4617 -45.4848 156.7085 -25.1094 -145.8286 92.2018 73.7809 -46.9383 -168.9079 -156.8159 82.4649 -39.5047 170.2355 -62.0075 53.8317 57.0267 -175.2163 -59.3772 -63.5289 64.2281 -179.9328 -167.77 71.0069 -52.3675 -63.1928 175.5842 52.2097 63.3693 -57.8537 178.7719 -83.2553 76.2032 161.1935 -39.348 33.2227 -167.3188 147.9944 -84.0082 40.2491 -10.6416 98.4189 -137.5499 -166.8479 99.9044 -151.0351 -27.0038 -56.3019 -138.3164 -29.2558 94.7754 65.4774 -62.632 113.269 -1.9423 -126.2454 -98.0139 -41.5756 -156.7868 78.91 107.1416 109.2256 20.0724 2.2985 -86.8547 -122.6728 148.174 -11.9381 165.9776 -76.8058 44.2325 -86.4573 30.7593 151.7976 75.2738 -167.5096 -46.4714 -164.257 -41.2655 79.6322 89.2099 -147.7986 -26.9008 -72.3124 50.679 171.5768 97.4704 -109.6941 21.1309 -88.4662 148.9929 -92.1671 158.2357 35.6949 146.4665 36.8693 -85.6715 68.963 -151.8887 179.5755 -41.2762 -58.0279 81.1204 -67.1194 59.1006 -178.1991 154.4065 -79.3734 43.3269 -23.2655 -148.9709 89.8348 -150.3437 83.9509 -37.2434 86.8279 -38.8775 -160.0718 51.1114 169.2676 -68.5107 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 295 A 282 A 465 295 813.7399038443 33 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 26 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.16320 0.00056 0.00122 0.00317 0.00393 0.00522 0.00532 0.00857 0.00927 0.01518 0.01666 0.01720 0.01840 0.02078 0.02218 0.02340 0.02615 0.02907 0.03073 0.03212 0.03378 0.03506 0.03730 0.03915 0.03995 0.04113 0.04169 0.04282 0.04443 0.04495 0.04562 0.04603 0.04863 0.04962 0.05329 0.05552 0.05753 0.05849 0.05901 0.05992 0.06232 0.06376 0.06451 0.06633 0.06810 0.07223 0.07365 0.07768 0.08285 0.08572 0.08983 0.09432 0.09785 0.11000 0.11103 0.12047 0.13805 0.17848 0.18768 0.19518 0.20039 0.20449 0.22086 0.22476 0.23499 0.24600 0.25593 0.26014 0.26567 0.28443 0.29772 0.30175 0.30356 0.31287 0.32024 0.32740 0.33199 0.33297 0.33313 0.33596 0.33771 0.33871 0.33906 0.33934 0.33999 0.34155 0.34198 0.34322 0.34366 0.34497 0.34591 0.35211 0.35318 R20 D109 D115 D92 D83 1 -0.41895 -0.23109 0.21341 -0.20364 0.18715 R21 D113 D99 D94 R18 1 2 0.00000895 0.00000000 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 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 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1.98842 1.59206 1.90162 2.00830 1.98159 1.92894 1.98297 1.74519 1.87021 1.99871 1.93955 2.02458 1.80227 1.93727 1.86379 1.82161 2.00344 1.97080 1.62125 2.01000 2.00428 2.49979 1.66065 1.67566 1.76634 2.03278 2.13157 2.10105 1.73204 1.93813 1.92807 2.02281 1.95787 1.88170 1.65199 1.98799 1.98887 1.98169 1.97154 1.87838 2.05509 2.07023 2.08412 1.65708 2.00155 1.94674 2.01712 1.95569 1.88075 1.72903 1.96389 1.91709 1.98345 1.99211 1.87679 1.37528 2.09271 -2.21527 -0.09989 1.99259 1.94460 -2.22321 -0.13073 -0.13459 1.98079 -2.20992 0.78355 -1.20784 2.84860 0.85721 -1.26534 3.02645 -0.53619 -2.65092 1.55228 1.27803 -0.83670 -2.91667 -2.73873 1.42973 -0.65025 3.01871 -1.07599 0.95757 1.04561 -3.04909 -1.01553 -1.11318 1.07530 3.10886 3.13524 1.03231 -1.03514 -1.31470 2.86556 0.79811 0.88092 -1.22201 2.99372 -1.11556 0.92832 3.13188 -1.10742 0.92398 2.96786 1.59814 -2.51599 -0.35633 -0.21499 2.00160 -2.40340 -2.78470 1.84687 -2.21973 -0.34154 -0.72284 -2.31421 -0.09762 1.78057 1.39927 0.58129 1.49435 -0.71817 -2.62177 -2.77378 -0.45809 -2.67061 1.70897 1.55696 -2.99320 1.22110 1.20409 -0.86480 -0.90440 -2.97329 -1.08663 -3.01616 -0.87879 1.20814 -1.17128 0.96609 3.05302 1.76936 -2.37645 -0.28951 -3.10154 -1.00041 1.08974 1.39126 -2.79080 -0.70065 -1.55313 0.54800 2.63815 1.16929 -2.18093 -0.14769 -2.21278 1.90610 -2.22308 1.99502 -0.16930 1.88867 -0.17642 -2.34073 1.54356 -2.00304 -2.66943 0.06715 -0.52433 2.21226 -1.32395 0.78969 2.93362 2.22597 -1.94358 0.20035 -0.13028 -2.21695 1.90521 -2.23164 1.96487 -0.19615 1.88795 -0.19872 -2.35974 0.38049 2.32788 -1.73288 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000054 0.000009 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.051094e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 2 2 2 3 3 8 8 8 11 11 11 12 15 16 16 16 17 18 18 18 19 19 19 20 20 20 21 21 22 22 22 23 23 3 4 5 15 3 8 11 14 6 7 9 10 15 12 13 16 32 16 17 18 24 24 19 23 24 20 25 26 21 27 28 22 29 23 30 31 32 33 1.5812 1.0993 1.1011 1.5167 1.5599 1.5384 1.5531 1.1014 1.1013 1.1006 1.0976 1.1007 1.5271 1.105 1.1013 1.5389 2.3343 1.4306 1.0965 2.0739 2.2277 2.3948 1.5372 1.5367 1.0922 1.5368 1.104 1.1003 1.5157 1.099 1.1032 1.5124 1.0962 1.5369 1.1041 1.0995 1.0994 1.102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 3 3 3 4 4 5 3 3 3 8 8 11 1 1 1 2 2 6 2 2 2 9 9 10 2 2 2 12 12 13 11 1 1 8 11 11 11 11 15 15 15 17 16 16 19 19 23 18 18 18 20 20 25 19 19 19 21 21 27 20 20 22 21 21 21 23 23 30 18 18 18 22 22 32 17 12 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 12 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 32 4 5 15 5 15 15 8 11 14 11 14 14 2 6 7 6 7 7 9 10 15 10 15 15 12 13 16 13 16 16 32 8 16 16 15 17 18 24 17 18 24 18 19 23 23 24 24 20 25 26 25 26 26 21 27 28 27 28 28 22 29 29 23 30 31 30 31 31 22 32 33 32 33 33 18 23 112.2243 111.3525 97.7029 108.3474 113.3935 113.6073 100.6521 110.5495 113.147 99.0284 117.4509 114.4439 104.7312 111.7358 111.225 111.7923 110.1046 107.3036 113.3938 113.9283 91.2182 108.9546 115.0671 113.5369 110.5202 113.6158 99.9919 107.1551 114.5177 111.128 115.9998 103.2623 110.9973 106.7874 104.3706 114.7889 112.9185 92.8908 115.1647 114.837 143.2276 95.1481 96.0085 101.2039 116.4699 122.1303 120.3814 99.2387 111.047 110.47 115.8987 112.1774 107.8135 94.6519 113.9035 113.9539 113.5425 112.9608 107.6235 117.7477 118.6153 119.4114 94.9439 114.6805 111.5401 115.5724 112.0528 107.7589 99.0658 112.523 109.8408 113.6433 114.1395 107.532 78.7977 119.9039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 4 4 4 5 5 5 15 15 15 3 3 4 4 5 5 8 8 8 11 11 11 14 14 14 3 3 3 11 11 11 14 14 14 3 3 3 8 8 8 14 14 14 2 2 9 9 10 10 2 13 16 2 2 2 2 12 12 12 12 13 13 13 13 11 1 1 1 1 8 8 8 8 11 11 15 15 17 17 18 16 16 16 23 23 23 24 24 24 16 16 16 19 19 19 24 24 24 19 23 18 18 18 25 25 25 26 26 26 19 19 27 27 28 28 20 20 20 29 29 29 21 21 21 30 30 30 31 31 31 18 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 3 3 3 3 3 3 3 3 3 15 15 15 15 15 15 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 32 16 16 16 16 16 16 16 16 18 18 18 18 18 18 24 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 24 24 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 32 32 2 6 7 2 6 7 2 6 7 8 16 8 16 8 16 1 6 7 1 6 7 1 6 7 9 10 15 9 10 15 9 10 15 12 13 16 12 13 16 12 13 16 1 16 1 16 1 16 32 32 32 15 17 18 24 15 17 18 24 15 17 18 24 23 11 17 18 24 11 17 18 24 19 23 19 23 19 23 16 20 25 26 20 25 26 20 25 26 22 32 33 22 32 33 22 32 33 17 17 21 27 28 21 27 28 21 27 28 22 29 22 29 22 29 23 30 31 23 30 31 18 32 33 18 32 33 18 32 33 12 12 -126.9257 -5.7232 114.1668 111.4173 -127.3803 -7.4903 -7.7114 113.4911 -126.6189 44.8942 -69.2041 163.2128 49.1146 -72.4987 173.403 -30.7217 -151.8868 88.9393 73.2259 -47.9393 -167.1131 -156.9174 81.9174 -37.2564 172.9592 -61.6499 54.8645 59.909 -174.7002 -58.1857 -63.7808 61.6101 178.1246 179.6362 59.1471 -59.3092 -75.3266 164.1843 45.728 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0260833064 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 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5.184947 4.933524 5.526537 3.199680 3.593037 2.844047 2.213808 1.104093 2.246359 3.945168 3.897139 4.607559 3.735834 2.547264 2.987480 0.000000 6.867416 6.055961 7.215058 7.240454 7.517147 7.651915 8.076414 5.441802 4.612152 6.290377 5.063980 4.352017 5.727941 6.572803 5.377505 4.755674 5.369846 3.018324 4.016290 3.521916 2.171973 1.099525 2.200020 3.286364 4.609853 4.843425 4.303111 3.752056 2.463306 1.780037 0.000000 4.808508 3.718656 4.963990 5.384952 5.452110 5.516156 5.749858 3.105984 2.277779 4.004852 2.988613 2.334330 3.886780 4.232252 3.337054 2.917556 3.843101 2.205552 3.540505 3.989510 3.091386 2.219497 1.099413 2.566476 3.767648 4.349671 4.988837 4.286932 3.772938 2.966581 2.399136 0.000000 4.292350 4.138990 4.984100 4.820905 4.707570 5.682937 5.726068 3.015728 2.449143 3.669171 3.726385 3.552495 4.707813 4.908168 2.811443 2.935098 3.755844 2.173820 2.743370 3.185776 2.960102 2.227553 1.102036 3.120960 2.554627 3.760975 4.279059 3.134317 3.979998 2.472004 3.044102 1.775711 0.000000 C13H20 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31;32;33/rA:33nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5352,1.385,.575;2.6603,-.9545,-.2611;3.4578,.3858,-.2317;2.3509,2.3179,.0236;2.9777,1.6405,1.5504;3.6714,.7568,-1.2464;4.4245,.2398,.2737;1.8967,-.8604,1.0711;1.1604,-1.6625,1.2089;2.5484,-.8171,1.9571;1.458,-.8522,-1.239;.8972,-1.8041,-1.2643;1.7505,-.6198,-2.275;3.3014,-1.8364,-.4177;1.3118,.4943,.6776;.6945,.322,-.6014;.6422,1.2261,-1.2196;-1.356,.0164,-.5449;-1.7175,1.4366,-.0809;-3.2212,1.2396,.1679;-3.2656,-.1481,-.4402;-2.9825,-1.3241,.4676;-1.463,-1.0966,.5092;-1.2184,-.2328,-1.5994;-1.1179,1.7313,.798;-1.5211,2.1648,-.882;-3.858,1.9679,-.3534;-3.5041,1.2514,1.2341;-3.8508,-.3023,-1.3542;-3.4968,-1.2872,1.4439;-3.2441,-2.2776,-.0134;-.8764,-1.9873,.2423;-1.0885,-.7307,1.4789; 1.8626705 0.4698494 0.4325349 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= 294 294 294 294 294 MxSgAt= 33 MxSgA2= 33. 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= 295 295 295 295 295 MxSgAt= 33 MxSgA2= 33. 1 0.2491 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9947 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3209436167. 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= 39903 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. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 2.99D+02 1.14D+01. AX will form 99 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 3.27D+01 8.38D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 9.10D-01 1.90D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 1.53D-02 1.57D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 1.98D-04 1.79D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 2.09D-06 1.22D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 1.90D-08 8.97D-06. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 52 vectors produced by pass 7 Test12= 2.28D-14 1.00D-09 XBig12= 1.45D-10 8.52D-07. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 4 vectors produced by pass 8 Test12= 2.28D-14 1.00D-09 XBig12= 1.03D-12 6.96D-08. 3 vectors produced by pass 9 Test12= 2.28D-14 1.00D-09 XBig12= 7.81D-15 6.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 752 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.081 2.465 124.595 8.497 0.771 112.555 236.470 4.238 140.766 9.563 1.746 139.919 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 C C C H H H H C H H C H H H C C H C C C C C C H H H H H H H H H H 13 13 13 1 1 1 1 13 1 1 13 1 1 1 13 13 1 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 0.01294 -0.02954 -0.03827 -0.00037 -0.00254 0.00031 -0.00115 0.00460 -0.00077 -0.00006 -0.02814 0.00026 0.00013 -0.00380 -0.05498 0.07963 0.00002 -0.09215 0.04865 -0.03121 0.21270 -0.03279 0.04953 0.01067 -0.00074 -0.00076 0.00150 0.00617 -0.00275 0.00623 0.00162 -0.00131 -0.00063 7.27486 -16.60519 -21.51236 -0.82328 -5.68101 0.69137 -2.57104 2.58308 -1.71231 -0.13214 -15.81612 0.57488 0.28027 -8.49882 -30.90391 44.75836 0.03520 -51.79573 27.34746 -17.54065 119.55891 -18.43094 27.84178 23.83862 -1.65154 -1.70816 3.36184 13.77919 -6.15637 13.92116 3.60983 -2.93142 -1.40389 2.59585 -5.92515 -7.67614 -0.29377 -2.02713 0.24670 -0.91741 0.92171 -0.61099 -0.04715 -5.64358 0.20513 0.10001 -3.03259 -11.02728 15.97089 0.01256 -18.48200 9.75825 -6.25894 42.66159 -6.57662 9.93464 8.50621 -0.58931 -0.60951 1.19959 4.91676 -2.19675 4.96741 1.28808 -1.04600 -0.50094 2.42663 -5.53890 -7.17575 -0.27462 -1.89498 0.23062 -0.85761 0.86162 -0.57117 -0.04408 -5.27569 0.19176 0.09349 -2.83490 -10.30843 14.92978 0.01174 -17.27719 9.12213 -5.85093 39.88056 -6.14790 9.28702 7.95171 -0.55090 -0.56978 1.12139 4.59624 -2.05354 4.64360 1.20411 -0.97782 -0.46829 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 0.003800 -0.002070 -0.013077 0.000486 -0.000783 -0.000417 -0.003029 0.002768 0.001786 0.001173 0.010106 -0.000260 0.001672 -0.000108 -0.010041 0.106109 -0.000368 -0.357673 0.005596 -0.016491 0.258695 -0.019155 0.001940 0.010484 0.000833 0.001318 -0.004348 -0.002849 0.017622 -0.002755 -0.004509 0.001857 0.000490 -0.005063 -0.002594 0.002410 -0.000705 -0.001425 0.001227 0.001234 0.001619 0.000500 0.001937 -0.019275 -0.001201 -0.001190 -0.000404 -0.100377 -0.055711 -0.001961 0.176830 -0.008019 0.006180 -0.226758 0.010592 -0.002992 0.020591 0.000454 -0.000536 0.007946 0.001636 -0.028667 0.002838 0.008782 -0.001066 -0.000101 0.001264 0.004664 0.010667 0.000219 0.002209 -0.000811 0.001795 -0.004387 -0.002286 -0.003110 0.009169 0.001461 -0.000482 0.000512 0.110419 -0.050399 0.002329 0.180844 0.002423 0.010311 -0.031937 0.008563 0.001052 -0.031075 -0.001287 -0.000782 -0.003598 0.001213 0.011046 -0.000083 -0.004274 -0.000791 -0.000389 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 0.000465 0.007156 0.014014 -0.001345 -0.002901 0.001482 -0.000312 0.003751 -0.000373 0.000237 -0.007368 -0.000660 -0.000401 0.001022 0.197857 -0.030477 -0.000827 0.045195 0.007642 0.003664 -0.006497 -0.000064 -0.008825 0.000768 0.000646 0.004237 0.002251 0.000243 -0.005307 0.000389 -0.000663 -0.004298 -0.002242 0.002118 0.004561 0.007302 0.001486 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-1.101 0.458 0.642 -1.029 0.428 0.601 3 C 13 0.4849 0.671 -0.561 -0.5788 0.727 0.3693 0.6557 0.1456 0.7409 -0.0031 0.0012 0.0019 -1.651 0.655 0.996 -0.589 0.234 0.355 -0.551 0.218 0.332 4 H 1 0.6614 0.7347 0.1509 0.7125 -0.6783 0.1793 -0.2341 0.0111 0.9721 -0.0042 0.0018 0.0024 -2.226 0.958 1.268 -0.794 0.342 0.452 -0.742 0.319 0.423 5 H 1 -0.6116 0.4075 0.6782 0.7794 0.1631 0.6049 0.1359 0.8985 -0.4174 -0.004 0.0017 0.0023 -2.118 0.901 1.217 -0.756 0.322 0.434 -0.707 0.301 0.406 6 H 1 0.984 0.0895 0.1538 -0.1526 0.869 0.4707 -0.0915 -0.4867 0.8688 -0.0032 0.001 0.0022 -1.692 0.523 1.168 -0.604 0.187 0.417 -0.564 0.175 0.39 7 H 1 0.1552 -0.3323 0.9303 -0.6527 0.6724 0.3491 0.7415 0.6614 0.1126 -0.005 -0.0011 0.0061 -0.671 -0.15 0.821 -0.239 -0.054 0.293 -0.224 -0.05 0.274 8 C 13 -0.249 -0.4334 0.8661 -0.3597 0.8717 0.3328 0.8992 0.2287 0.3729 -0.0037 0.0014 0.0023 -1.961 0.753 1.208 -0.7 0.269 0.431 -0.654 0.251 0.403 9 H 1 0.3118 0.0904 0.9458 0.7815 -0.5906 -0.2012 0.5404 0.8019 -0.2548 -0.0037 0.0014 0.0023 -1.977 0.754 1.223 -0.706 0.269 0.436 -0.66 0.252 0.408 10 H 1 0.2311 0.9729 0.0104 0.5025 -0.1285 0.855 0.8331 -0.1924 -0.5186 -0.021 0.0076 0.0134 -2.821 1.022 1.799 -1.007 0.365 0.642 -0.941 0.341 0.6 11 C 13 0.4937 0.8668 -0.07 0.7572 -0.4681 -0.4555 0.4276 -0.1719 0.8875 -0.0016 -4.0E-4 0.002 -0.829 -0.226 1.054 -0.296 -0.081 0.376 -0.276 -0.075 0.352 12 H 1 -0.0173 0.7728 0.6345 -0.5176 -0.5499 0.6556 0.8555 -0.317 0.4095 -0.0026 5.0E-4 0.0021 -1.382 0.257 1.126 -0.493 0.092 0.402 -0.461 0.086 0.375 13 H 1 -0.5454 0.7285 -0.4145 0.7911 0.284 -0.5418 0.2769 0.6234 0.7312 -0.0017 5.0E-4 0.0012 -0.932 0.27 0.662 -0.333 0.096 0.236 -0.311 0.09 0.221 14 H 1 -0.6046 0.7542 0.2563 -0.1204 -0.4046 0.9065 0.7874 0.5172 0.3354 -0.286 0.1368 0.1492 -38.382 18.356 20.026 -13.696 6.55 7.146 -12.803 6.123 6.68 15 C 13 0.2918 0.6589 0.6933 -0.0485 0.7341 -0.6773 0.9552 -0.164 -0.2462 -0.0685 -0.0543 0.1228 -9.189 -7.291 16.481 -3.279 -2.602 5.881 -3.065 -2.432 5.497 16 C 13 0.5061 0.6188 0.6008 0.7225 -0.6846 0.0965 -0.471 -0.3852 0.7935 -0.0079 -3.0E-4 0.0082 -4.229 -0.171 4.401 -1.509 -0.061 1.57 -1.411 -0.057 1.468 17 H 1 0.9737 -0.081 0.213 0.0681 0.9954 0.0672 -0.2175 -0.0509 0.9747 -0.3885 0.1805 0.208 -52.137 24.221 27.916 -18.604 8.642 9.961 -17.391 8.079 9.312 18 C 13 0.1355 0.7891 -0.5991 0.7285 -0.4892 -0.4796 0.6716 0.3714 0.6411 -0.0146 -0.0092 0.0238 -1.962 -1.231 3.194 -0.7 -0.439 1.14 -0.655 -0.411 1.065 19 C 13 0.9731 -0.1886 0.1327 0.2305 0.779 -0.5831 0.0066 0.598 0.8015 -0.0175 0.0021 0.0154 -2.353 0.287 2.066 -0.84 0.102 0.737 -0.785 0.096 0.689 20 C 13 0.4658 -0.4775 0.745 0.2645 0.8786 0.3977 0.8444 -0.0117 -0.5355 -0.2277 -0.2266 0.4543 -30.562 -30.406 60.967 -10.905 -10.85 21.755 -10.194 -10.142 20.337 21 C 13 0.9842 0.0417 0.1719 -0.1549 0.6724 0.7238 0.0854 0.7391 -0.6682 -0.02 0.003 0.017 -2.681 0.404 2.276 -0.957 0.144 0.812 -0.894 0.135 0.759 22 C 13 -0.1717 0.6809 0.7119 0.7961 0.5216 -0.3069 0.5803 -0.5141 0.6317 -0.0147 -0.0086 0.0233 -1.968 -1.159 3.128 -0.702 -0.414 1.116 -0.657 -0.387 1.043 23 C 13 0.0782 -0.0735 0.9942 0.9956 -0.046 -0.0817 0.0517 0.9962 0.0696 -0.0316 0.0107 0.0209 -16.867 5.718 11.149 -6.019 2.04 3.978 -5.626 1.907 3.719 24 H 1 -0.5873 0.3063 0.7492 0.3588 0.9282 -0.0983 0.7255 -0.2111 0.6551 -0.0067 0.001 0.0057 -3.571 0.512 3.059 -1.274 0.183 1.092 -1.191 0.171 1.021 25 H 1 -0.529 0.6914 0.4921 0.3816 -0.3241 0.8656 0.758 0.6457 -0.0924 -0.0054 7.0E-4 0.0048 -2.894 0.35 2.544 -1.033 0.125 0.908 -0.965 0.117 0.849 26 H 1 0.7768 -0.2559 0.5754 -0.6097 -0.0773 0.7888 0.1574 0.9636 0.2161 -0.0053 -0.0036 0.009 -2.854 -1.926 4.78 -1.018 -0.687 1.705 -0.952 -0.642 1.594 27 H 1 0.9694 -0.1862 0.1601 -0.2442 -0.6613 0.7093 0.0262 0.7266 0.6865 -0.0029 -0.0023 0.0052 -1.541 -1.247 2.787 -0.55 -0.445 0.995 -0.514 -0.416 0.93 28 H 1 0.0784 0.9925 0.0941 -0.6385 -0.0225 0.7693 0.7656 -0.1204 0.6319 -0.0296 -0.0026 0.0322 -15.781 -1.392 17.173 -5.631 -0.497 6.128 -5.264 -0.464 5.728 29 H 1 0.9516 0.1094 0.2871 -0.2989 0.5459 0.7827 0.0711 0.8307 -0.5522 -0.0028 -0.0023 0.0052 -1.516 -1.24 2.756 -0.541 -0.443 0.984 -0.506 -0.414 0.919 30 H 1 0.7426 0.0806 0.6648 -0.6682 0.0227 0.7436 -0.0448 0.9965 -0.0708 -0.0053 -0.0035 0.0089 -2.852 -1.887 4.739 -1.018 -0.673 1.691 -0.951 -0.629 1.581 31 H 1 0.5064 0.739 -0.4443 0.3246 0.314 0.8922 0.7989 -0.5961 -0.0809 -0.0052 3.0E-4 0.005 -2.792 0.141 2.652 -0.996 0.05 0.946 -0.931 0.047 0.884 32 H 1 1.28221788e+00 5.36776513e-02 1.99849660e-01 2.76081159e+02 2.46480088e+00 1.24595192e+02 8.49745969e+00 7.70671219e-01 1.12555122e+02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 6 6 6 1 1 1 1 6 1 1 6 1 1 1 6 6 1 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.022807222 -0.017000694 -0.024126200 -0.013449402 -0.002903459 -0.027672064 -0.019943973 0.006921863 0.031020487 -0.000073889 0.016434940 -0.016946967 0.018566615 -0.012850014 0.008930073 0.000153026 0.012339693 -0.019093065 0.005637006 -0.024375048 0.003028298 -0.010722889 -0.016412350 -0.011059246 -0.022039527 0.004826731 0.003367868 0.021176750 -0.006873912 0.002229364 0.012890452 -0.009813137 0.003740628 -0.021050194 -0.004374730 0.009613585 -0.003138876 -0.003290721 -0.021446075 -0.005617420 -0.024710330 -0.001163608 0.066678285 0.071682306 0.109482447 -0.044380253 -0.017102984 -0.030654478 -0.005261114 0.020333350 -0.016185409 -0.063141111 0.007831139 0.139112590 0.045558303 0.060218765 -0.014964821 0.019987508 -0.057003454 -0.036558734 0.003250998 0.025898777 -0.013558398 0.044087009 -0.046546207 -0.023506771 -0.050030604 0.018939219 -0.056498584 0.000844061 0.003096738 -0.006422352 0.029707418 -0.000048315 0.016527501 0.026604896 0.001625791 -0.001235421 0.016552250 0.013660869 -0.003231868 -0.008555541 -0.004755776 0.025006061 -0.005132612 0.023201499 -0.013389103 -0.009755905 -0.004617186 0.024827615 -0.013435416 0.001058733 -0.017344560 -0.013242945 -0.015292503 -0.016405023 -0.025530127 -0.020099595 -0.005423771 0.139112590 0.029770063 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l716.exe) 0.2720 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9947 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3209436167. 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= 39903 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. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 3.22D+02 1.22D+01. AX will form 99 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 3.51D+01 8.44D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 9.52D-01 1.62D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 1.60D-02 1.52D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 1.94D-04 1.62D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 2.13D-06 1.24D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 2.07D-08 1.11D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 53 vectors produced by pass 7 Test12= 2.28D-14 1.00D-09 XBig12= 1.62D-10 9.90D-07. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 4 vectors produced by pass 8 Test12= 2.28D-14 1.00D-09 XBig12= 1.14D-12 7.74D-08. 3 vectors produced by pass 9 Test12= 2.28D-14 1.00D-09 XBig12= 8.48D-15 7.47D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 753 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.3321 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9940 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3209436160. 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= 39903 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. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 3.07D+02 1.16D+01. AX will form 99 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 3.22D+01 7.77D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 8.39D-01 1.26D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 1.46D-02 1.75D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 1.65D-04 1.28D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 1.80D-06 9.86D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 1.84D-08 9.61D-06. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 51 vectors produced by pass 7 Test12= 2.28D-14 1.00D-09 XBig12= 1.44D-10 9.27D-07. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 4 vectors produced by pass 8 Test12= 2.28D-14 1.00D-09 XBig12= 9.97D-13 7.02D-08. 3 vectors produced by pass 9 Test12= 2.28D-14 1.00D-09 XBig12= 7.82D-15 5.27D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 751 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.3195 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9933 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3209436153. 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= 39903 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. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 2.92D+02 1.08D+01. AX will form 99 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 3.07D+01 7.64D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 7.90D-01 1.54D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 1.39D-02 1.87D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 1.55D-04 1.10D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 1.62D-06 1.01D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 1.65D-08 8.11D-06. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 52 vectors produced by pass 7 Test12= 2.28D-14 1.00D-09 XBig12= 1.29D-10 7.47D-07. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 4 vectors produced by pass 8 Test12= 2.28D-14 1.00D-09 XBig12= 9.18D-13 6.69D-08. 3 vectors produced by pass 9 Test12= 2.28D-14 1.00D-09 XBig12= 7.24D-15 5.07D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 752 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.3266 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9926 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3209436146. 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= 39903 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. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 2.64D+02 9.20D+00. AX will form 99 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 2.71D+01 7.14D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 7.03D-01 1.65D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 1.20D-02 1.73D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 1.31D-04 9.63D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 1.25D-06 9.39D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 1.21D-08 8.12D-06. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 48 vectors produced by pass 7 Test12= 2.28D-14 1.00D-09 XBig12= 9.40D-11 6.78D-07. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 4 vectors produced by pass 8 Test12= 2.28D-14 1.00D-09 XBig12= 6.93D-13 5.94D-08. 3 vectors produced by pass 9 Test12= 2.28D-14 1.00D-09 XBig12= 5.62D-15 4.29D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 748 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.3510 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9926 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3209436146. 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= 39903 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. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 2.54D+02 8.74D+00. AX will form 99 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 2.54D+01 7.06D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 6.62D-01 1.59D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 1.11D-02 1.60D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 1.19D-04 1.04D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 1.12D-06 9.27D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 1.02D-08 6.62D-06. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 48 vectors produced by pass 7 Test12= 2.28D-14 1.00D-09 XBig12= 7.72D-11 6.07D-07. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 4 vectors produced by pass 8 Test12= 2.28D-14 1.00D-09 XBig12= 5.71D-13 5.10D-08. 3 vectors produced by pass 9 Test12= 2.28D-14 1.00D-09 XBig12= 4.69D-15 3.76D-09. InvSVY: IOpt=1 It= 1 EMax= 7.44D-15 Solved reduced A of dimension 748 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.3780 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9912 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3209436132. 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= 39903 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. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 2.45D+02 8.35D+00. AX will form 99 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 2.38D+01 7.04D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 6.23D-01 1.51D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 1.01D-02 1.47D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 1.06D-04 1.08D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 1.00D-06 9.30D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 8.80D-09 6.11D-06. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 50 vectors produced by pass 7 Test12= 2.28D-14 1.00D-09 XBig12= 6.43D-11 7.12D-07. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 4 vectors produced by pass 8 Test12= 2.28D-14 1.00D-09 XBig12= 4.74D-13 4.80D-08. 3 vectors produced by pass 9 Test12= 2.28D-14 1.00D-09 XBig12= 3.98D-15 4.32D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 750 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4166 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9912 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3209436132. 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= 39903 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. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 2.36D+02 7.85D+00. AX will form 99 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 2.20D+01 7.06D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 5.85D-01 1.45D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 9.18D-03 1.43D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 9.65D-05 1.08D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 9.24D-07 8.75D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 7.81D-09 6.40D-06. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 49 vectors produced by pass 7 Test12= 2.28D-14 1.00D-09 XBig12= 5.73D-11 6.40D-07. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 4 vectors produced by pass 8 Test12= 2.28D-14 1.00D-09 XBig12= 4.18D-13 4.11D-08. 3 vectors produced by pass 9 Test12= 2.28D-14 1.00D-09 XBig12= 3.30D-15 3.14D-09. InvSVY: IOpt=1 It= 1 EMax= 6.54D-15 Solved reduced A of dimension 749 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4720 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9912 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3209436132. 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= 39903 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. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 2.28D+02 7.37D+00. AX will form 99 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 2.09D+01 7.23D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 5.81D-01 1.33D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 9.17D-03 1.50D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 9.84D-05 1.16D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 9.61D-07 8.50D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 8.08D-09 8.04D-06. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 49 vectors produced by pass 7 Test12= 2.28D-14 1.00D-09 XBig12= 6.19D-11 5.96D-07. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 4 vectors produced by pass 8 Test12= 2.28D-14 1.00D-09 XBig12= 4.55D-13 4.66D-08. 3 vectors produced by pass 9 Test12= 2.28D-14 1.00D-09 XBig12= 3.60D-15 4.10D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 749 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.5264 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9912 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3209436132. 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= 39903 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. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 2.26D+02 7.26D+00. AX will form 99 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 2.07D+01 7.63D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 6.14D-01 1.24D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 1.00D-02 1.62D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 1.11D-04 1.09D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 1.08D-06 8.82D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 8.88D-09 7.51D-06. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 51 vectors produced by pass 7 Test12= 2.28D-14 1.00D-09 XBig12= 6.78D-11 5.32D-07. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 4 vectors produced by pass 8 Test12= 2.28D-14 1.00D-09 XBig12= 5.22D-13 4.24D-08. 3 vectors produced by pass 9 Test12= 2.28D-14 1.00D-09 XBig12= 3.88D-15 4.09D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 751 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6112 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9912 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3209436132. 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= 39903 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. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 2.17D+02 6.94D+00. AX will form 99 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 1.95D+01 7.82D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 6.19D-01 1.33D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 1.04D-02 1.42D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 1.16D-04 1.15D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 1.14D-06 9.45D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 9.17D-09 7.77D-06. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 49 vectors produced by pass 7 Test12= 2.28D-14 1.00D-09 XBig12= 6.85D-11 5.65D-07. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 4 vectors produced by pass 8 Test12= 2.28D-14 1.00D-09 XBig12= 4.94D-13 4.38D-08. 3 vectors produced by pass 9 Test12= 2.28D-14 1.00D-09 XBig12= 3.58D-15 3.76D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 749 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6237 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9912 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3209436132. 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= 39903 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. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 2.19D+02 6.92D+00. AX will form 99 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 1.97D+01 8.06D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 6.35D-01 1.31D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 1.10D-02 1.46D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 1.21D-04 1.21D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 1.19D-06 9.47D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 9.59D-09 8.43D-06. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 47 vectors produced by pass 7 Test12= 2.28D-14 1.00D-09 XBig12= 7.01D-11 5.35D-07. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 4 vectors produced by pass 8 Test12= 2.28D-14 1.00D-09 XBig12= 5.14D-13 4.59D-08. 3 vectors produced by pass 9 Test12= 2.28D-14 1.00D-09 XBig12= 3.65D-15 4.39D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 747 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6093 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9919 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3209436139. 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= 39903 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. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 2.21D+02 6.90D+00. AX will form 99 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 2.01D+01 8.23D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 6.45D-01 1.31D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 1.13D-02 1.47D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 1.21D-04 1.16D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 1.17D-06 9.50D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 9.75D-09 8.98D-06. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 49 vectors produced by pass 7 Test12= 2.28D-14 1.00D-09 XBig12= 7.17D-11 5.35D-07. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 4 vectors produced by pass 8 Test12= 2.28D-14 1.00D-09 XBig12= 5.55D-13 4.28D-08. 3 vectors produced by pass 9 Test12= 2.28D-14 1.00D-09 XBig12= 4.02D-15 3.67D-09. InvSVY: IOpt=1 It= 1 EMax= 4.94D-15 Solved reduced A of dimension 749 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6547 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9926 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3209436146. 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= 39903 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. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 2.18D+02 6.89D+00. AX will form 99 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 1.93D+01 8.22D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 6.28D-01 1.11D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 1.09D-02 1.23D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 1.15D-04 1.14D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 1.15D-06 8.04D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 9.57D-09 6.74D-06. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 49 vectors produced by pass 7 Test12= 2.28D-14 1.00D-09 XBig12= 7.14D-11 5.86D-07. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 4 vectors produced by pass 8 Test12= 2.28D-14 1.00D-09 XBig12= 5.35D-13 4.67D-08. 3 vectors produced by pass 9 Test12= 2.28D-14 1.00D-09 XBig12= 3.87D-15 4.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 749 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6490 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9926 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3209436146. 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= 39903 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. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 2.19D+02 7.05D+00. AX will form 99 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 1.95D+01 8.27D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 6.33D-01 1.12D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 1.10D-02 1.29D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 1.15D-04 1.15D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 1.13D-06 7.87D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 9.47D-09 7.00D-06. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 48 vectors produced by pass 7 Test12= 2.28D-14 1.00D-09 XBig12= 7.08D-11 5.86D-07. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 4 vectors produced by pass 8 Test12= 2.28D-14 1.00D-09 XBig12= 5.28D-13 4.90D-08. 3 vectors produced by pass 9 Test12= 2.28D-14 1.00D-09 XBig12= 3.78D-15 3.93D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 748 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6414 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9926 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3209436146. 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= 39903 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. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 2.19D+02 7.01D+00. AX will form 99 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 1.95D+01 8.32D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 6.37D-01 1.13D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 1.12D-02 1.28D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 1.18D-04 1.17D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 1.17D-06 7.87D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 9.79D-09 7.38D-06. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 48 vectors produced by pass 7 Test12= 2.28D-14 1.00D-09 XBig12= 7.30D-11 5.88D-07. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 4 vectors produced by pass 8 Test12= 2.28D-14 1.00D-09 XBig12= 5.49D-13 4.84D-08. 3 vectors produced by pass 9 Test12= 2.28D-14 1.00D-09 XBig12= 3.96D-15 4.33D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 748 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6530 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9926 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3209436146. 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= 39903 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. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 2.18D+02 6.95D+00. AX will form 99 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 1.93D+01 8.25D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 6.31D-01 1.10D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 1.10D-02 1.22D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 1.16D-04 1.12D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 1.15D-06 7.74D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 9.59D-09 6.92D-06. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 49 vectors produced by pass 7 Test12= 2.28D-14 1.00D-09 XBig12= 7.15D-11 5.69D-07. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 4 vectors produced by pass 8 Test12= 2.28D-14 1.00D-09 XBig12= 5.27D-13 4.48D-08. 3 vectors produced by pass 9 Test12= 2.28D-14 1.00D-09 XBig12= 3.74D-15 4.20D-09. InvSVY: IOpt=1 It= 1 EMax= 5.25D-15 Solved reduced A of dimension 749 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6543 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9926 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3209436146. 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= 39903 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. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 2.18D+02 6.95D+00. AX will form 99 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 1.93D+01 8.26D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 6.31D-01 1.10D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 1.10D-02 1.21D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 1.17D-04 1.13D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 1.15D-06 7.78D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 9.62D-09 6.88D-06. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 49 vectors produced by pass 7 Test12= 2.28D-14 1.00D-09 XBig12= 7.17D-11 5.74D-07. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 4 vectors produced by pass 8 Test12= 2.28D-14 1.00D-09 XBig12= 5.28D-13 4.45D-08. 3 vectors produced by pass 9 Test12= 2.28D-14 1.00D-09 XBig12= 3.74D-15 4.21D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 749 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6548 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9926 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3209436146. 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= 39903 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. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 2.18D+02 6.95D+00. AX will form 99 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 1.93D+01 8.26D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 6.31D-01 1.10D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 1.10D-02 1.21D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 1.17D-04 1.13D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 1.15D-06 7.79D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 9.62D-09 6.90D-06. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 49 vectors produced by pass 7 Test12= 2.28D-14 1.00D-09 XBig12= 7.17D-11 5.75D-07. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 4 vectors produced by pass 8 Test12= 2.28D-14 1.00D-09 XBig12= 5.27D-13 4.44D-08. 3 vectors produced by pass 9 Test12= 2.28D-14 1.00D-09 XBig12= 3.74D-15 4.22D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 749 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6543 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9926 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3209436146. 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= 39903 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. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 2.18D+02 6.95D+00. AX will form 99 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 1.93D+01 8.26D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 6.31D-01 1.10D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 1.10D-02 1.21D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 1.17D-04 1.13D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 1.15D-06 7.83D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 9.63D-09 6.91D-06. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 49 vectors produced by pass 7 Test12= 2.28D-14 1.00D-09 XBig12= 7.18D-11 5.77D-07. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 4 vectors produced by pass 8 Test12= 2.28D-14 1.00D-09 XBig12= 5.29D-13 4.45D-08. 3 vectors produced by pass 9 Test12= 2.28D-14 1.00D-09 XBig12= 3.75D-15 4.21D-09. InvSVY: IOpt=1 It= 1 EMax= 6.25D-15 Solved reduced A of dimension 749 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6542 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9926 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3209436146. 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= 39903 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. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 2.18D+02 6.96D+00. AX will form 99 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 1.93D+01 8.26D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 6.32D-01 1.10D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 1.11D-02 1.21D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 1.17D-04 1.13D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 1.15D-06 7.83D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 9.64D-09 6.93D-06. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 49 vectors produced by pass 7 Test12= 2.28D-14 1.00D-09 XBig12= 7.18D-11 5.77D-07. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 4 vectors produced by pass 8 Test12= 2.28D-14 1.00D-09 XBig12= 5.29D-13 4.48D-08. 3 vectors produced by pass 9 Test12= 2.28D-14 1.00D-09 XBig12= 3.75D-15 4.19D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 749 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6543 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9926 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3209436146. 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= 39903 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. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 2.18D+02 6.96D+00. AX will form 99 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 1.93D+01 8.26D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 6.32D-01 1.10D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 1.11D-02 1.21D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 1.17D-04 1.13D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 1.15D-06 7.83D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 9.63D-09 6.93D-06. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 49 vectors produced by pass 7 Test12= 2.28D-14 1.00D-09 XBig12= 7.18D-11 5.76D-07. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 4 vectors produced by pass 8 Test12= 2.28D-14 1.00D-09 XBig12= 5.29D-13 4.48D-08. 3 vectors produced by pass 9 Test12= 2.28D-14 1.00D-09 XBig12= 3.75D-15 4.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 749 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6544 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9926 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3209436146. 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= 39903 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. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 2.18D+02 6.96D+00. AX will form 99 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 1.93D+01 8.26D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 6.32D-01 1.10D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 1.11D-02 1.21D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 1.17D-04 1.13D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 1.15D-06 7.82D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 9.64D-09 6.92D-06. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 49 vectors produced by pass 7 Test12= 2.28D-14 1.00D-09 XBig12= 7.18D-11 5.77D-07. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 4 vectors produced by pass 8 Test12= 2.28D-14 1.00D-09 XBig12= 5.30D-13 4.49D-08. 3 vectors produced by pass 9 Test12= 2.28D-14 1.00D-09 XBig12= 3.75D-15 4.19D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 749 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6544 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9926 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3209436146. 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= 39903 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. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 2.18D+02 6.96D+00. AX will form 99 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 1.93D+01 8.26D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 6.32D-01 1.10D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 1.11D-02 1.21D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 1.17D-04 1.13D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 1.15D-06 7.82D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 9.64D-09 6.92D-06. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 49 vectors produced by pass 7 Test12= 2.28D-14 1.00D-09 XBig12= 7.18D-11 5.77D-07. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 4 vectors produced by pass 8 Test12= 2.28D-14 1.00D-09 XBig12= 5.30D-13 4.49D-08. 3 vectors produced by pass 9 Test12= 2.28D-14 1.00D-09 XBig12= 3.75D-15 4.19D-09. InvSVY: IOpt=1 It= 1 EMax= 3.77D-15 Solved reduced A of dimension 749 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6544 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9926 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3209436146. 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= 39903 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. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 2.18D+02 6.96D+00. AX will form 99 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 1.93D+01 8.26D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 6.32D-01 1.10D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 1.11D-02 1.21D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 1.17D-04 1.13D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 1.15D-06 7.82D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 9.64D-09 6.91D-06. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 49 vectors produced by pass 7 Test12= 2.28D-14 1.00D-09 XBig12= 7.18D-11 5.77D-07. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 4 vectors produced by pass 8 Test12= 2.28D-14 1.00D-09 XBig12= 5.30D-13 4.49D-08. 3 vectors produced by pass 9 Test12= 2.28D-14 1.00D-09 XBig12= 3.75D-15 4.19D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 749 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -506.580479015988 -506.628578073982 -0.048099057994 -506.682253260478 -0.053675186496 -506.689406328849 -0.007153068370 -506.690538257419 -0.001131928570 -506.691394554668 -0.000856297249 -506.691677927193 -0.000283372525 -506.691791460949 -0.000113533756 -506.691829586875 -0.000038125926 -506.691846172761 -0.000016585886 -506.691849204039 -0.000003031278 -506.691850111465 -0.000000907426 -506.691850238043 -0.000000126578 -506.691850262020 -0.000000023977 -506.691850272219 -0.000000010199 -506.691850274878 -0.000000002659 -506.691850275368 -0.000000000490 -506.691850275450 -0.000000000082 -506.691850275463 -0.000000000013 -506.691850275 19 0.6544 5.003854984496e+02 -2.833607820962e+03 9.947881829208e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221043678 LenY= 3220956212 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. 0.6544 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9926 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3209436146. 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= 39903 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. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 2.18D+02 6.96D+00. AX will form 99 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 1.93D+01 8.26D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 6.32D-01 1.10D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 1.11D-02 1.21D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 1.17D-04 1.13D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 1.15D-06 7.82D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 9.64D-09 6.91D-06. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 49 vectors produced by pass 7 Test12= 2.28D-14 1.00D-09 XBig12= 7.18D-11 5.77D-07. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 4 vectors produced by pass 8 Test12= 2.28D-14 1.00D-09 XBig12= 5.30D-13 4.49D-08. 3 vectors produced by pass 9 Test12= 2.28D-14 1.00D-09 XBig12= 3.75D-15 4.19D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 749 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.462 5.644 123.925 8.171 0.905 117.465 202.615 7.765 140.570 11.368 2.163 144.966 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 C C C H H H H C H H C H H H C C H C C C C C C H H H H H H H H H H 13 13 13 1 1 1 1 13 1 1 13 1 1 1 13 13 1 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 0.02338 -0.03577 -0.04568 -0.00046 -0.00068 0.00037 -0.00111 0.00167 -0.00165 -0.00087 -0.05318 0.00652 0.00161 -0.00024 -0.30163 0.18889 -0.00493 -0.00818 0.08553 -0.03022 0.19699 -0.03380 0.06635 0.01809 -0.00017 -0.00060 0.00045 0.00366 -0.00553 0.00473 0.00036 -0.00043 -0.00076 13.13971 -20.10872 -25.67568 -1.02837 -1.51471 0.82592 -2.47983 0.94055 -3.67955 -1.95077 -29.89008 14.56606 3.58723 -0.54645 -169.54274 106.17600 -11.02800 -4.59901 48.07601 -16.98622 110.72493 -19.00102 37.29768 40.43448 -0.37836 -1.34319 1.00761 8.17649 -12.35477 10.57871 0.81485 -0.96550 -1.69631 4.68858 -7.17529 -9.16172 -0.36695 -0.54049 0.29471 -0.88487 0.33561 -1.31296 -0.69608 -10.66552 5.19753 1.28001 -0.19499 -60.49707 37.88624 -3.93507 -1.64104 17.15472 -6.06110 39.50941 -6.78004 13.30874 14.42803 -0.13501 -0.47929 0.35954 2.91757 -4.40849 3.77475 0.29076 -0.34452 -0.60529 4.38294 -6.70755 -8.56448 -0.34303 -0.50525 0.27550 -0.82718 0.31374 -1.22737 -0.65071 -9.97026 4.85872 1.19657 -0.18228 -56.55337 35.41650 -3.67855 -1.53407 16.03643 -5.66599 36.93386 -6.33806 12.44117 13.48749 -0.12621 -0.44804 0.33610 2.72738 -4.12111 3.52868 0.27180 -0.32206 -0.56583 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 -0.006074 0.013177 -0.011757 0.001179 -0.007532 0.002811 -0.004792 0.007149 0.006427 -0.000644 0.016943 -0.000000 0.003322 0.001478 -0.125004 0.386320 -0.000645 -0.223647 0.000616 -0.005860 0.452886 -0.008228 0.014199 0.008949 -0.007973 -0.000789 -0.004037 -0.004948 0.009868 -0.004339 -0.003929 0.001133 -0.004052 0.003831 0.004137 0.004436 -0.003542 0.000702 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1775.71 1780.17 1786.26 1820.02 1824.17 1829.80 1843.61 1861.27 1886.57 1890.06 1901.55 1903.17 1910.14 1968.10 1974.27 1977.31 2085.39 2095.99 2099.43 2111.34 2123.07 2129.78 2135.15 2161.30 4368.41 4377.93 4380.43 4397.38 4411.86 4412.31 4423.59 4442.26 4459.08 4471.22 4491.57 4492.65 4500.30 4513.43 4517.52 4520.34 4525.99 4554.69 4556.13 4595.21 0.298770 0.310448 0.311392 0.260787 -506.393081 -506.381403 -506.380458 -506.431063 194.809 47.939 106.506 0.000 0.000 0.000 0.889 2.981 41.406 0.889 2.981 31.119 193.031 41.977 33.982 1 0.594 1.982 5.354 2 0.602 1.956 3.641 3 0.603 1.951 3.501 4 0.609 1.932 3.097 5 0.624 1.883 2.471 6 0.635 1.850 2.199 7 0.650 1.800 1.905 8 0.682 1.705 1.514 9 0.723 1.587 1.193 10 0.747 1.520 1.053 11 0.761 1.484 0.987 12 0.837 1.293 0.709 13 0.868 1.221 0.627 14 0.886 1.181 0.585 15 0.953 1.042 0.458 0.295567e+18 17.470656 40.227672 0.228005e+04 3.357944 7.731952 0.100000e+01 0.000000 0.000000 0.918971e+08 7.963302 18.336180 0.141062e+07 6.149410 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) 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AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31;32;33/rA:33nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.323,-.2619,.3825;-5.3456,-1.2699,-.6573;-3.799,-1.1606,-.8283;-2.717,.5937,.0522;-2.7336,-.845,1.1071;-3.5253,-.7164,-1.7982;-3.342,-2.161,-.7858;-5.4692,-1.1827,.8737;-6.5073,-1.1171,1.224;-4.9619,-1.9992,1.4097;-6.0319,.0714,-1.034;-7.128,-.0086,-.9189;-5.8365,.3914,-2.0696;-5.7743,-2.1559,-1.1516;-4.6951,.1335,.8938;-5.3508,1.0125,-.0248;-4.7098,1.7811,-.4731;-6.6704,2.3552,.8452;-5.5982,3.1974,1.5553;-6.5127,4.1135,2.3836;-7.7909,3.6488,1.7145;-8.4969,2.4474,2.3024;-7.5058,1.4198,1.7332;-6.9632,2.5408,-.1905;-4.908,2.5566,2.1314;-5.002,3.7596,.8212;-6.3106,5.1852,2.2477;-6.4935,3.9047,3.4667;-8.3608,4.3678,1.1145;-8.5908,2.4605,3.4024;-9.5052,2.3257,1.8812;-7.9866,.6138,1.1607;-6.86,.9485,2.4917; Gaussian 16 GINC-N7072 ZW519 ABO_G-TS ES64L-G16RevC.02 93 C1[X(C13H20)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31;32;33/rA:33nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.323,-.2619,.3825;-5.3456,-1.2699,-.6573;-3.799,-1.1606,-.8283;-2.717,.5937,.0522;-2.7336,-.845,1.1071;-3.5253,-.7164,-1.7982;-3.342,-2.161,-.7858;-5.4692,-1.1827,.8737;-6.5073,-1.1171,1.224;-4.9619,-1.9992,1.4098;-6.0319,.0714,-1.034;-7.128,-.0086,-.9189;-5.8365,.3914,-2.0696;-5.7743,-2.1559,-1.1516;-4.6951,.1335,.8938;-5.3508,1.0125,-.0248;-4.7098,1.7811,-.4731;-6.6704,2.3552,.8452;-5.5983,3.1974,1.5553;-6.5127,4.1135,2.3836;-7.7909,3.6488,1.7145;-8.4969,2.4474,2.3024;-7.5058,1.4198,1.7332;-6.9632,2.5408,-.1905;-4.908,2.5566,2.1314;-5.002,3.7596,.8212;-6.3106,5.1852,2.2477;-6.4935,3.9047,3.4667;-8.3608,4.3678,1.1145;-8.5908,2.4605,3.4024;-9.5052,2.3257,1.8812;-7.9866,.6138,1.1607;-6.86,.9485,2.4917; ABO_G-TS Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 12 12 12 1 1 1 1 12 1 1 12 1 1 1 12 12 1 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 1 1 1 1 0 1 1 0 1 1 1 0 0 1 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/G16_C02/g16_avx2/l101.exe) Structure from the checkpoint file: "ABO_G-TS.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 2 2 2 3 3 8 8 8 11 11 11 12 15 16 16 16 17 18 18 18 19 19 19 20 20 20 21 21 22 22 22 23 23 3 4 5 15 3 8 11 14 6 7 9 10 15 12 13 16 32 16 17 18 24 24 19 23 24 20 25 26 21 27 28 22 29 23 30 31 32 33 1.5812 1.0993 1.1011 1.5167 1.5599 1.5384 1.5531 1.1014 1.1013 1.1006 1.0976 1.1007 1.5271 1.105 1.1013 1.5389 2.3343 1.4306 1.0965 2.0739 2.2277 2.3948 1.5372 1.5367 1.0922 1.5368 1.104 1.1003 1.5157 1.099 1.1032 1.5124 1.0962 1.5369 1.1041 1.0995 1.0994 1.102 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 3 3 3 4 4 5 3 3 3 8 8 11 1 1 1 2 2 6 2 2 2 9 9 10 2 2 2 12 12 13 11 1 1 8 11 11 11 11 15 15 15 17 16 16 19 19 23 18 18 18 20 20 25 19 19 19 21 21 27 20 20 22 21 21 21 23 23 30 18 18 18 22 22 32 17 12 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 12 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 32 4 5 15 5 15 15 8 11 14 11 14 14 2 6 7 6 7 7 9 10 15 10 15 15 12 13 16 13 16 16 32 8 16 16 15 17 18 24 17 18 24 18 19 23 23 24 24 20 25 26 25 26 26 21 27 28 27 28 28 22 29 29 23 30 31 30 31 31 22 32 33 32 33 33 18 23 112.2243 111.3525 97.7029 108.3474 113.3935 113.6073 100.6521 110.5495 113.147 99.0284 117.4509 114.4439 104.7312 111.7358 111.225 111.7923 110.1046 107.3036 113.3938 113.9283 91.2182 108.9546 115.0671 113.5369 110.5202 113.6158 99.9919 107.1551 114.5177 111.128 115.9998 103.2623 110.9973 106.7874 104.3706 114.7889 112.9185 92.8908 115.1647 114.837 143.2276 95.1481 96.0085 101.2039 116.4699 122.1303 120.3814 99.2387 111.047 110.47 115.8987 112.1774 107.8135 94.6519 113.9035 113.9539 113.5425 112.9608 107.6235 117.7477 118.6153 119.4114 94.9439 114.6805 111.5401 115.5724 112.0528 107.7589 99.0658 112.523 109.8408 113.6433 114.1395 107.532 78.7977 119.9039 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 4 4 4 5 5 5 15 15 15 3 3 4 4 5 5 8 8 8 11 11 11 14 14 14 3 3 3 11 11 11 14 14 14 3 3 3 8 8 8 14 14 14 2 2 9 9 10 10 2 13 16 2 2 2 2 12 12 12 12 13 13 13 13 11 1 1 1 1 8 8 8 8 11 11 15 15 17 17 18 16 16 16 23 23 23 24 24 24 16 16 16 19 19 19 24 24 24 19 23 18 18 18 25 25 25 26 26 26 19 19 27 27 28 28 20 20 20 29 29 29 21 21 21 30 30 30 31 31 31 18 22 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 3 3 3 3 3 3 3 3 3 15 15 15 15 15 15 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 32 16 16 16 16 16 16 16 16 18 18 18 18 18 18 24 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 24 24 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 32 32 32 2 6 7 2 6 7 2 6 7 8 16 8 16 8 16 1 6 7 1 6 7 1 6 7 9 10 15 9 10 15 9 10 15 12 13 16 12 13 16 12 13 16 1 16 1 16 1 16 32 32 32 15 17 18 24 15 17 18 24 15 17 18 24 23 11 17 18 24 11 17 18 24 19 23 19 23 19 23 16 20 25 26 20 25 26 20 25 26 22 32 33 22 32 33 22 32 33 17 17 21 27 28 21 27 28 21 27 28 22 29 22 29 22 29 23 30 31 23 30 31 18 32 33 18 32 33 18 32 33 12 12 12 -126.9257 -5.7232 114.1668 111.4173 -127.3803 -7.4903 -7.7114 113.4911 -126.6189 44.8942 -69.2041 163.2128 49.1146 -72.4987 173.403 -30.7217 -151.8868 88.9393 73.2259 -47.9393 -167.1131 -156.9174 81.9174 -37.2564 172.9592 -61.6499 54.8645 59.909 -174.7002 -58.1857 -63.7808 61.6101 178.1246 179.6362 59.1471 -59.3092 -75.3266 164.1843 45.728 50.473 -70.0161 171.5276 -63.9166 53.1891 179.4436 -63.4507 52.9402 170.0459 91.5667 -144.156 -20.4166 -12.318 114.6833 -137.7048 -159.5516 105.818 -127.1807 -19.5688 -41.4156 -132.5942 -5.5929 102.019 80.1722 33.306 85.62 -41.148 -150.2164 -158.9255 -26.2468 -153.0149 97.9167 89.2076 -171.4983 69.9634 68.9888 -49.5495 -51.8189 -170.3572 -62.2588 -172.813 -50.3505 69.2221 -67.1092 55.3533 174.9258 101.3776 -136.16 -16.5874 -177.7044 -57.3188 62.4382 79.7138 -159.9006 -40.1436 -88.9871 31.3985 151.1555 66.9952 -124.9579 -8.4625 -126.7835 109.2106 -127.3738 114.3052 -9.7007 108.2122 -10.1088 -134.1147 88.4397 -114.7653 -152.9467 3.8482 -30.0412 126.7537 -75.8559 45.2465 168.0847 127.5393 -111.3582 11.4799 -7.4651 -127.0227 109.1597 -127.8645 112.5779 -11.2397 108.1711 -11.3866 -135.2041 21.7997 133.3769 -99.2873 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.16320 0.00056 0.00122 0.00317 0.00393 0.00522 0.00532 0.00857 0.00927 0.01518 0.01666 0.01720 0.01840 0.02078 0.02218 0.02340 0.02615 0.02907 0.03073 0.03212 0.03378 0.03506 0.03730 0.03915 0.03995 0.04113 0.04169 0.04282 0.04443 0.04495 0.04562 0.04603 0.04863 0.04962 0.05329 0.05552 0.05753 0.05849 0.05901 0.05992 0.06232 0.06376 0.06451 0.06633 0.06810 0.07223 0.07365 0.07768 0.08285 0.08572 0.08983 0.09432 0.09785 0.11000 0.11103 0.12047 0.13805 0.17848 0.18768 0.19518 0.20039 0.20449 0.22086 0.22476 0.23499 0.24600 0.25593 0.26014 0.26567 0.28443 0.29772 0.30175 0.30356 0.31287 0.32024 0.32740 0.33199 0.33297 0.33313 0.33596 0.33771 0.33871 0.33906 0.33934 0.33999 0.34155 0.34198 0.34322 0.34366 0.34497 0.34591 0.35211 0.35318 R20 D109 D115 D92 D83 1 0.41895 0.23109 -0.21341 0.20364 -0.18715 R21 D113 D99 D94 R18 Angle between quadratic step and forces= 77.01 degrees. 1 2 0.00000958 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 2.98807 2.07735 2.08080 2.86622 2.94773 2.90715 2.93501 2.08135 2.08111 2.07989 2.07413 2.07995 2.88577 2.08824 2.08123 2.90801 4.41124 2.70341 2.07216 3.91906 4.20984 4.52543 2.90492 2.90394 2.06396 2.90409 2.08633 2.07918 2.86428 2.07682 2.08471 2.85806 2.07150 2.90438 2.08643 2.07780 2.07759 2.08255 1.95868 1.94347 1.70524 1.89102 1.97909 1.98282 1.75671 1.92945 1.97479 1.72837 2.04991 1.99742 1.82790 1.95016 1.94124 1.95114 1.92169 1.87280 1.97909 1.98842 1.59206 1.90162 2.00830 1.98159 1.92894 1.98297 1.74519 1.87021 1.99871 1.93955 2.02458 1.80227 1.93727 1.86379 1.82161 2.00344 1.97080 1.62125 2.01000 2.00428 2.49979 1.66065 1.67566 1.76634 2.03278 2.13158 2.10105 1.73204 1.93814 1.92807 2.02281 1.95787 1.88170 1.65199 1.98799 1.98887 1.98169 1.97154 1.87838 2.05509 2.07023 2.08412 1.65708 2.00155 1.94674 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0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 2.98807 2.07735 2.08080 2.86622 2.94773 2.90715 2.93501 2.08135 2.08111 2.07989 2.07413 2.07995 2.88577 2.08824 2.08123 2.90801 4.41127 2.70341 2.07216 3.91906 4.20984 4.52543 2.90492 2.90394 2.06396 2.90409 2.08633 2.07918 2.86428 2.07682 2.08471 2.85806 2.07150 2.90438 2.08643 2.07780 2.07759 2.08255 1.95868 1.94347 1.70524 1.89102 1.97909 1.98282 1.75671 1.92945 1.97479 1.72837 2.04991 1.99742 1.82790 1.95016 1.94124 1.95114 1.92169 1.87280 1.97909 1.98842 1.59206 1.90162 2.00830 1.98159 1.92894 1.98297 1.74519 1.87021 1.99871 1.93955 2.02458 1.80227 1.93727 1.86379 1.82161 2.00344 1.97080 1.62125 2.01000 2.00428 2.49979 1.66065 1.67566 1.76634 2.03278 2.13157 2.10105 1.73204 1.93813 1.92807 2.02281 1.95787 1.88170 1.65199 1.98799 1.98887 1.98169 1.97154 1.87838 2.05509 2.07023 2.08412 1.65708 2.00155 1.94674 2.01712 1.95569 1.88075 1.72903 1.96389 1.91709 1.98345 1.99211 1.87679 1.37528 2.09271 -2.21527 -0.09989 1.99259 1.94460 -2.22321 -0.13073 -0.13459 1.98079 -2.20992 0.78355 -1.20784 2.84860 0.85721 -1.26534 3.02645 -0.53619 -2.65092 1.55228 1.27803 -0.83670 -2.91667 -2.73873 1.42973 -0.65025 3.01871 -1.07599 0.95757 1.04561 -3.04909 -1.01553 -1.11318 1.07530 3.10886 3.13524 1.03231 -1.03514 -1.31470 2.86556 0.79811 0.88092 -1.22201 2.99372 -1.11556 0.92832 3.13188 -1.10742 0.92398 2.96786 1.59814 -2.51599 -0.35633 -0.21499 2.00160 -2.40340 -2.78470 1.84687 -2.21973 -0.34154 -0.72284 -2.31421 -0.09762 1.78057 1.39927 0.58129 1.49435 -0.71817 -2.62177 -2.77378 -0.45809 -2.67061 1.70897 1.55696 -2.99320 1.22110 1.20409 -0.86480 -0.90440 -2.97329 -1.08663 -3.01616 -0.87879 1.20814 -1.17128 0.96609 3.05302 1.76936 -2.37645 -0.28952 -3.10154 -1.00041 1.08974 1.39126 -2.79080 -0.70065 -1.55313 0.54800 2.63815 1.16929 -2.18093 -0.14769 -2.21278 1.90610 -2.22308 1.99502 -0.16929 1.88867 -0.17642 -2.34073 1.54356 -2.00304 -2.66943 0.06715 -0.52433 2.21226 -1.32395 0.78969 2.93362 2.22597 -1.94358 0.20035 -0.13028 -2.21695 1.90521 -2.23164 1.96487 -0.19615 1.88796 -0.19872 -2.35974 0.38049 2.32788 -1.73288 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000058 0.000010 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -3.333314e-12 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 1 1 2 2 2 2 3 3 8 8 8 11 11 11 12 15 16 16 16 17 18 18 18 19 19 19 20 20 20 21 21 22 22 22 23 23 3 4 5 15 3 8 11 14 6 7 9 10 15 12 13 16 32 16 17 18 24 24 19 23 24 20 25 26 21 27 28 22 29 23 30 31 32 33 1.5812 1.0993 1.1011 1.5167 1.5599 1.5384 1.5531 1.1014 1.1013 1.1006 1.0976 1.1007 1.5271 1.105 1.1013 1.5389 2.3343 1.4306 1.0965 2.0739 2.2277 2.3948 1.5372 1.5367 1.0922 1.5368 1.104 1.1003 1.5157 1.099 1.1032 1.5124 1.0962 1.5369 1.1041 1.0995 1.0994 1.102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 3 3 3 4 4 5 3 3 3 8 8 11 1 1 1 2 2 6 2 2 2 9 9 10 2 2 2 12 12 13 11 1 1 8 11 11 11 11 15 15 15 17 16 16 19 19 23 18 18 18 20 20 25 19 19 19 21 21 27 20 20 22 21 21 21 23 23 30 18 18 18 22 22 32 17 12 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 8 8 8 8 8 8 11 11 11 11 11 11 12 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 32 4 5 15 5 15 15 8 11 14 11 14 14 2 6 7 6 7 7 9 10 15 10 15 15 12 13 16 13 16 16 32 8 16 16 15 17 18 24 17 18 24 18 19 23 23 24 24 20 25 26 25 26 26 21 27 28 27 28 28 22 29 29 23 30 31 30 31 31 22 32 33 32 33 33 18 23 112.2243 111.3525 97.7029 108.3474 113.3935 113.6073 100.6521 110.5495 113.147 99.0284 117.4509 114.4439 104.7312 111.7358 111.225 111.7923 110.1046 107.3036 113.3938 113.9283 91.2182 108.9546 115.0671 113.5369 110.5202 113.6158 99.9919 107.1551 114.5177 111.128 115.9998 103.2623 110.9973 106.7874 104.3706 114.7889 112.9185 92.8908 115.1647 114.837 143.2276 95.1481 96.0085 101.2039 116.4699 122.1303 120.3814 99.2387 111.047 110.47 115.8987 112.1774 107.8135 94.6519 113.9035 113.9539 113.5425 112.9608 107.6235 117.7477 118.6153 119.4114 94.9439 114.6805 111.5401 115.5724 112.0528 107.7589 99.0658 112.523 109.8408 113.6433 114.1395 107.532 78.7977 119.9039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 4 4 4 5 5 5 15 15 15 3 3 4 4 5 5 8 8 8 11 11 11 14 14 14 3 3 3 11 11 11 14 14 14 3 3 3 8 8 8 14 14 14 2 2 9 9 10 10 2 13 16 2 2 2 2 12 12 12 12 13 13 13 13 11 1 1 1 1 8 8 8 8 11 11 15 15 17 17 18 16 16 16 23 23 23 24 24 24 16 16 16 19 19 19 24 24 24 19 23 18 18 18 25 25 25 26 26 26 19 19 27 27 28 28 20 20 20 29 29 29 21 21 21 30 30 30 31 31 31 18 22 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 3 3 3 3 3 3 3 3 3 15 15 15 15 15 15 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 12 12 12 16 16 16 16 16 16 16 16 16 16 16 16 32 16 16 16 16 16 16 16 16 18 18 18 18 18 18 24 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 24 24 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 32 32 2 6 7 2 6 7 2 6 7 8 16 8 16 8 16 1 6 7 1 6 7 1 6 7 9 10 15 9 10 15 9 10 15 12 13 16 12 13 16 12 13 16 1 16 1 16 1 16 32 32 32 15 17 18 24 15 17 18 24 15 17 18 24 23 11 17 18 24 11 17 18 24 19 23 19 23 19 23 16 20 25 26 20 25 26 20 25 26 22 32 33 22 32 33 22 32 33 17 17 21 27 28 21 27 28 21 27 28 22 29 22 29 22 29 23 30 31 23 30 31 18 32 33 18 32 33 18 32 33 12 12 -126.9257 -5.7232 114.1668 111.4173 -127.3803 -7.4903 -7.7114 113.4911 -126.6189 44.8942 -69.2041 163.2128 49.1146 -72.4987 173.403 -30.7217 -151.8868 88.9393 73.2259 -47.9393 -167.1131 -156.9174 81.9174 -37.2564 172.9592 -61.6499 54.8645 59.909 -174.7002 -58.1857 -63.7808 61.6101 178.1246 179.6362 59.1471 -59.3092 -75.3266 164.1843 45.728 50.473 -70.0161 171.5276 -63.9166 53.1891 179.4436 -63.4507 52.9402 170.0459 91.5667 -144.156 -20.4166 -12.318 114.6833 -137.7048 -159.5516 105.818 -127.1807 -19.5688 -41.4156 -132.5942 -5.5929 102.019 80.1722 33.306 85.62 -41.148 -150.2164 -158.9255 -26.2468 -153.0149 97.9167 89.2076 -171.4983 69.9634 68.9888 -49.5495 -51.8189 -170.3572 -62.2588 -172.813 -50.3505 69.2221 -67.1092 55.3533 174.9258 101.3776 -136.16 -16.5874 -177.7044 -57.3188 62.4382 79.7138 -159.9006 -40.1436 -88.9871 31.3985 151.1555 66.9952 -124.9579 -8.4625 -126.7835 109.2106 -127.3738 114.3052 -9.7007 108.2122 -10.1088 -134.1147 88.4397 -114.7653 -152.9467 3.8482 -30.0412 126.7537 -75.8559 45.2465 168.0847 127.5393 -111.3582 11.4799 -7.4651 -127.0227 109.1597 -127.8645 112.5779 -11.2397 108.1711 -11.3866 -135.2041 21.7997 133.3769 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 295 A 282 A 282 465 295 49 49 831.7713034444 33 33 33 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 -0.0290141283 0.000000 2.487539 0.000000 1.581219 1.559874 0.000000 1.099286 3.299339 2.241335 0.000000 1.101110 3.180582 2.231721 1.784071 0.000000 2.236696 2.218445 1.101277 2.407001 3.013961 0.000000 2.229743 2.196559 1.100630 2.946402 2.384368 1.773482 0.000000 2.386461 1.538400 2.384748 3.377110 2.766269 3.336926 2.869844 0.000000 3.402803 2.216349 3.398399 4.320414 3.785330 4.264581 3.892090 1.097580 0.000000 2.599889 2.225239 2.657957 3.688593 2.527720 3.741701 2.733279 1.100664 1.789120 0.000000 3.075002 1.553140 2.558568 3.527160 4.037714 2.736388 3.504422 2.351342 2.595637 3.377075 0.000000 4.029364 2.199232 3.523925 4.556574 4.910740 3.775441 4.357146 2.709908 2.491227 3.752000 1.105047 0.000000 3.571719 2.235102 2.846244 3.778092 4.609577 2.577358 3.792818 3.357906 3.684198 4.311142 1.101340 1.775395 0.000000 3.456774 1.101406 2.235397 4.284416 4.008283 2.747381 2.459675 2.267591 2.694446 2.691697 2.245232 2.549049 2.708336 0.000000 1.516740 2.190560 2.333169 2.198394 2.202402 3.055789 3.149106 1.527084 2.226415 2.210401 2.346786 3.037282 3.186083 3.254177 0.000000 2.429417 2.368480 2.788633 2.667950 3.403158 3.076798 3.832206 2.374970 2.726251 3.358588 1.538851 2.236184 2.191530 3.389379 1.430583 0.000000 2.613211 3.121962 3.099886 2.378374 3.646687 3.065371 4.184315 3.342798 3.809241 4.230738 2.232812 3.041266 2.397829 4.134370 2.140807 1.096541 0.000000 4.274141 4.141725 4.838045 4.400068 5.080168 5.129727 5.842458 3.736335 3.496649 4.711524 3.025658 2.984730 3.612176 5.013952 2.973198 2.073876 2.431352 0.000000 4.303352 4.991585 5.283098 4.164079 4.974709 5.555251 6.267657 4.434668 4.421601 5.237438 4.082154 4.328933 4.590200 6.001288 3.261974 2.707658 2.628587 1.537219 0.000000 5.772614 6.292092 6.745178 5.677278 6.363796 7.052695 7.711558 5.605231 5.357577 6.381138 5.315039 5.317557 5.843139 7.235197 4.622072 4.094696 4.105048 2.341640 1.536779 0.000000 6.085244 5.983223 6.747762 6.151493 6.792623 7.042010 7.732941 5.425951 4.960047 6.324294 4.842116 4.555274 5.361872 6.780538 4.755510 3.991152 4.215113 1.919560 2.244302 1.515713 0.000000 6.147814 5.701667 6.699994 6.473501 6.744224 7.179246 7.572818 4.938216 4.222211 5.750286 4.780485 4.275767 5.515332 6.366543 4.668167 4.168058 4.742286 2.338351 3.085897 2.592176 1.512418 0.000000 4.706232 4.197122 5.192405 5.142056 5.319368 5.734042 6.041960 3.414630 2.773464 4.273870 3.412959 3.035909 4.278520 4.909783 3.203005 2.810844 3.579963 1.536696 2.613487 2.943686 2.247268 1.536931 0.000000 4.629742 4.166101 4.911193 4.677575 5.571083 5.001355 5.964444 4.150805 3.948298 5.213268 2.770688 2.656521 3.069265 4.939247 3.480675 2.227749 2.394752 1.092200 2.311240 3.049957 2.354097 2.928390 2.291730 0.000000 3.676256 4.755038 4.879301 3.602228 4.165088 5.297742 5.763519 3.984888 4.108187 4.612963 4.178394 4.562101 4.816468 5.808275 2.729165 2.688753 2.724659 2.191106 1.104037 2.250051 3.110946 3.594666 2.863521 3.100831 0.000000 4.379981 5.253566 5.326988 3.979350 5.140989 5.392277 6.355440 4.964626 5.119597 5.788984 4.254986 4.663330 4.516369 6.283399 3.639805 2.895454 2.382233 2.180960 1.100257 2.201991 2.930563 4.016226 3.546229 2.520906 1.781202 0.000000 6.486559 7.144102 7.485933 6.230180 7.103425 7.678276 8.484155 6.568536 6.387873 7.357768 6.082550 6.137592 6.468672 8.107628 5.473764 4.847291 4.642515 3.178884 2.222208 1.099008 2.199074 3.504023 3.983878 3.655549 2.981639 2.404075 0.000000 6.076627 6.715798 7.166984 6.073154 6.501116 7.608188 8.050405 5.801296 5.499861 6.436900 5.929899 5.911839 6.589811 7.653564 4.906739 4.675602 4.818016 3.050351 2.226056 1.103182 2.195217 2.737349 3.194470 3.931401 2.472738 3.040473 1.777348 0.000000 6.881092 6.634373 7.426206 6.871974 7.670634 7.597081 8.451331 6.263187 5.790636 7.223492 5.338434 4.980680 5.685287 7.374536 5.604925 4.649298 4.747791 2.642095 3.032451 2.256212 1.096189 2.262156 3.131225 2.644676 4.029416 3.425966 2.480976 3.038709 0.000000 6.654349 6.397492 7.346607 7.014914 7.106407 7.924505 8.151603 5.423215 4.678142 6.085082 5.651280 5.187404 6.466021 7.069797 5.184947 4.933524 5.526537 3.199680 3.593037 2.844047 2.213808 1.104093 2.246359 3.945168 3.897139 4.607559 3.735834 2.547264 2.987480 0.000000 6.867416 6.055961 7.215058 7.240454 7.517147 7.651915 8.076414 5.441802 4.612152 6.290377 5.063980 4.352017 5.727941 6.572803 5.377505 4.755674 5.369846 3.018324 4.016290 3.521916 2.171973 1.099525 2.200020 3.286364 4.609853 4.843425 4.303111 3.752056 2.463306 1.780037 0.000000 4.808508 3.718656 4.963990 5.384952 5.452110 5.516156 5.749858 3.105984 2.277779 4.004852 2.988613 2.334330 3.886780 4.232252 3.337054 2.917556 3.843101 2.205552 3.540505 3.989510 3.091386 2.219497 1.099413 2.566476 3.767648 4.349671 4.988837 4.286932 3.772938 2.966581 2.399136 0.000000 4.292350 4.138990 4.984100 4.820905 4.707570 5.682937 5.726068 3.015728 2.449143 3.669171 3.726385 3.552495 4.707813 4.908168 2.811443 2.935098 3.755844 2.173820 2.743370 3.185776 2.960102 2.227553 1.102036 3.120960 2.554627 3.760975 4.279059 3.134317 3.979998 2.472004 3.044102 1.775711 0.000000 C13H20 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.13909999999998 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;22;23;4;5;6;7;9;10;12;13;14;17;24;25;26;27;28;29;30;31;32;33/rA:33nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5352,1.385,.575;2.6603,-.9545,-.2611;3.4578,.3858,-.2317;2.3509,2.3179,.0236;2.9777,1.6405,1.5504;3.6714,.7568,-1.2464;4.4245,.2398,.2737;1.8967,-.8604,1.0711;1.1604,-1.6625,1.2089;2.5484,-.8171,1.9571;1.458,-.8522,-1.239;.8972,-1.8041,-1.2643;1.7505,-.6198,-2.275;3.3014,-1.8364,-.4177;1.3118,.4943,.6776;.6945,.322,-.6014;.6422,1.2261,-1.2196;-1.356,.0164,-.5449;-1.7175,1.4366,-.0809;-3.2212,1.2396,.1679;-3.2656,-.1481,-.4402;-2.9825,-1.3241,.4676;-1.463,-1.0966,.5092;-1.2184,-.2328,-1.5994;-1.1179,1.7313,.798;-1.5211,2.1648,-.882;-3.858,1.9679,-.3534;-3.5041,1.2514,1.2341;-3.8508,-.3023,-1.3542;-3.4968,-1.2872,1.4439;-3.2441,-2.2776,-.0134;-.8764,-1.9873,.2423;-1.0885,-.7307,1.4789; 1.8626705 0.4698494 0.4325349 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= 295 295 295 295 295 MxSgAt= 33 MxSgA2= 33. 1 open 1 1 1 -506.691850275471 -506.691850275 1 0.6544 5.003854990451e+02 -2.833607820033e+03 9.947881813963e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221043678 LenY= 3220956212 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. 0.6544 Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 9926 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=3209436146. 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= 39903 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. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 2.28D-14 1.00D-09 XBig12= 2.18D+02 6.96D+00. AX will form 99 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 1 Test12= 2.28D-14 1.00D-09 XBig12= 1.93D+01 8.26D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 2 Test12= 2.28D-14 1.00D-09 XBig12= 6.32D-01 1.10D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 3 Test12= 2.28D-14 1.00D-09 XBig12= 1.11D-02 1.21D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 4 Test12= 2.28D-14 1.00D-09 XBig12= 1.17D-04 1.13D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 5 Test12= 2.28D-14 1.00D-09 XBig12= 1.15D-06 7.82D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 99 vectors produced by pass 6 Test12= 2.28D-14 1.00D-09 XBig12= 9.64D-09 6.91D-06. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 49 vectors produced by pass 7 Test12= 2.28D-14 1.00D-09 XBig12= 7.18D-11 5.77D-07. CalDSu: requested number of processors reduced to: 5 ShMem 1 Linda. 4 vectors produced by pass 8 Test12= 2.28D-14 1.00D-09 XBig12= 5.30D-13 4.49D-08. 3 vectors produced by pass 9 Test12= 2.28D-14 1.00D-09 XBig12= 3.75D-15 4.19D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 749 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 155.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.462 5.644 123.925 8.171 0.905 117.465 202.615 7.765 140.570 11.368 2.163 144.966 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 C C C H H H H C H H C H H H C C H C C C C C C H H H H H H H H H H 13 13 13 1 1 1 1 13 1 1 13 1 1 1 13 13 1 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 0.02338 -0.03577 -0.04568 -0.00046 -0.00068 0.00037 -0.00111 0.00167 -0.00165 -0.00087 -0.05318 0.00652 0.00161 -0.00024 -0.30163 0.18889 -0.00493 -0.00818 0.08553 -0.03022 0.19699 -0.03380 0.06635 0.01809 -0.00017 -0.00060 0.00045 0.00366 -0.00553 0.00473 0.00036 -0.00043 -0.00076 13.13962 -20.10869 -25.67565 -1.02834 -1.51467 0.82592 -2.47983 0.94054 -3.67954 -1.95076 -29.89013 14.56609 3.58725 -0.54645 -169.54280 106.17604 -11.02803 -4.59901 48.07603 -16.98623 110.72494 -19.00104 37.29771 40.43447 -0.37838 -1.34321 1.00761 8.17650 -12.35478 10.57872 0.81485 -0.96552 -1.69633 4.68854 -7.17528 -9.16171 -0.36694 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -506.6918503 0.654445 0. 0.130353 2.517E-9 5.859E-7 0.2987698 0.3104477 -506.3814026 -506.3804584 -506.4310629 -0.2518693,0.7351804,-0.4833111,-0.1118811,-0.4362885,-0.4550173 C01 [X(C13H20)] -0.1983311 0.1340405 -0.2598091 0.3353244 -0.2435752 -0.0393717 0.0437718 0.0243191 -0.1109272 0.1686727 -0.1392829 0.0817345 0.0977835 0.0054896 0.0207292 0.0708188 0.1469792 0.1089531 0.0602003 0.0694502 0.02069 -0.0707522 0.0662724 0.0034288 0.0444146 0.0402753 -0.0314024 0.0047686 -0.0370596 0.0785334 -0.0257992 -0.0493117 -0.0033081 -0.1269923 -0.0534879 0.0245612 0.0474038 0.0389713 0.0258617 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