Gaussian 16 GINC-N7017 ZW519 ABO_C-TS ES64L-G16RevA.03 5-Jul-2025 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 29 29 42 42 244 (5D, 7F) def2SVP 81 81 81 81 81 81 81 81 81 81 81 81 81 81 81 C1[X(C11H18)] C1[X(C11H18)] C1[X(C11H18)] C1[X(C11H18)] C1[X(C11H18)] C1[X(C11H18)] C1[X(C11H18)] C1[X(C11H18)] C1[X(C11H18)] C1[X(C11H18)] C1[X(C11H18)] C1[X(C11H18)] C1[X(C11H18)] C1[X(C11H18)] C1[X(C11H18)] UwB97XD def2SVP Freq #p opt=(calcall,ts,noeigen,gdiis,tight) freq uwb97xd guess=(mix,always) def2svp Int=UltraFine 132.1177 0 1 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27;28;29/rA:29nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1409,-.112,-.2682;-3.8762,-1.8435,-.042;-2.5976,-1.4483,-.9888;-1.7447,.6731,-.8778;-1.4235,-.2791,.5079;-2.972,-1.3344,-1.9847;-1.7705,-2.1265,-1.0172;-3.5265,-1.1592,1.2656;-4.2784,-1.1214,2.0259;-2.638,-1.4599,1.7805;-5.1639,-.875,-.3247;-5.8408,-1.0759,.4792;-5.6974,-.9772,-1.2466;-4.1086,-2.8873,-.0785;-3.4303,-.0428,.3153;-4.4954,.5375,-.1648;-4.2182,.9996,-1.0892;-5.7187,2.1155,.9969;-4.5334,3.2677,1.0872;-5.083,4.2546,2.2022;-6.4506,4.1048,1.7586;-6.4861,2.0062,.2594;-5.8857,1.4441,1.8132;-4.4546,3.7473,.1339;-3.5704,2.8873,1.3568;-4.6808,5.243,2.281;-4.9571,3.7904,3.158;-6.7616,4.7416,.9569;-7.2212,4.1848,2.4966; /u/local/apps/gaussian/16_sse4/g16 /u/local/apps/gaussian/16_sse4/l1.exe "/work/9750340.1.pod_smp.q/Gau-10153.inp" -scrdir="/work/9750340.1.pod_smp.q/" nproc=12 mem=24GB chk=ABO_C-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_C-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 12 12 12 1 1 1 1 12 1 1 12 1 1 1 12 12 1 12 12 12 12 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 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 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 (Enter /u/local/apps/gaussian/16_sse4/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 1 2 2 2 2 3 3 8 8 8 11 11 11 15 16 16 18 18 18 19 19 19 20 20 20 21 21 3 4 5 15 3 8 11 14 6 7 9 10 15 12 13 16 16 17 18 19 22 23 20 24 25 21 26 27 28 29 1.5854 1.07 1.07 1.4169 1.6393 1.5167 1.6359 1.07 1.07 1.07 1.07 1.07 1.4693 1.07 1.07 1.5708 1.3045 1.07 2.31 1.6555 1.07 1.07 1.5873 1.07 1.07 1.4456 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 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 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 1 1 8 11 11 11 15 15 17 16 16 16 19 19 22 18 18 18 20 20 24 19 19 19 21 21 26 20 20 28 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 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 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 8 16 16 15 17 18 17 18 18 19 22 23 22 23 23 20 24 25 24 25 25 21 26 27 26 27 27 28 29 29 117.7853 113.0259 88.063 106.2296 122.3933 108.6092 102.0826 111.8001 112.6337 93.6357 121.3111 113.6207 99.5186 115.7277 108.8816 106.877 117.7416 108.2518 117.8113 118.6575 78.4809 104.5649 118.6003 118.0617 104.8913 119.0063 100.3562 108.2959 111.1944 112.6907 106.7837 127.8219 121.5058 89.1392 114.2469 116.1104 107.3679 123.4485 106.0572 97.106 87.9027 92.159 128.4725 120.4534 110.4808 102.8947 108.4311 114.2504 111.8791 110.8333 108.5134 92.7251 119.7337 108.4833 118.2906 109.9059 106.9026 116.306 117.5129 105.247 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 2 2 12 12 12 13 13 13 1 1 1 8 8 8 11 11 11 15 15 15 17 17 17 16 16 16 22 22 22 23 23 23 18 18 18 24 24 24 25 25 25 19 19 26 26 27 27 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 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 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 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 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 15 17 18 15 17 18 15 17 18 11 17 18 11 17 18 19 22 23 19 22 23 19 22 23 20 24 25 20 24 25 20 24 25 21 26 27 21 26 27 21 26 27 28 29 28 29 28 29 -145.3375 -31.2858 90.8709 90.1073 -155.841 -33.6843 -19.3171 94.7347 -143.1087 68.1847 -89.5042 -169.7473 32.5637 -45.4918 156.8192 -25.1198 -145.8394 92.1985 73.8239 -46.8957 -168.8577 -156.8066 82.4738 -39.4882 170.2048 -62.0397 53.7921 56.9918 -175.2528 -59.4209 -63.5774 64.178 -179.9902 -167.8475 70.8966 -52.4506 -63.2923 175.4519 52.1047 63.3015 -57.9544 178.6984 -83.2938 76.113 161.1619 -39.4313 33.1927 -167.4005 -10.5451 98.1576 -137.8844 100.0068 -151.2905 -27.3325 -138.1851 -29.4824 94.4756 113.1572 -2.0337 -125.6719 -41.6095 -156.8004 79.5614 171.6572 -59.8212 50.6047 63.9762 -167.5022 -57.0763 -60.247 68.2746 178.7005 -164.8747 76.4886 -44.6567 102.147 -16.4897 -137.635 -68.1363 173.227 52.0817 -37.076 -162.0782 74.9676 79.1206 -45.8817 -168.8358 -159.6197 75.378 -47.5761 -85.0839 148.8827 41.0379 -84.9956 164.1355 38.102 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 0.10000e-02 0.10000e-05 F 255 A 244 A 401 255 617.3273631755 29 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 14 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.47036 0.00106 0.00184 0.00360 0.00604 0.01023 0.01681 0.01976 0.02074 0.02299 0.02666 0.03013 0.03083 0.03166 0.03885 0.03929 0.04014 0.04052 0.04086 0.04308 0.04403 0.04424 0.04509 0.04570 0.04931 0.05169 0.05484 0.05583 0.05644 0.05760 0.05777 0.05820 0.05983 0.06193 0.06234 0.06867 0.07044 0.07253 0.07480 0.08416 0.08704 0.09575 0.09959 0.10423 0.11130 0.11605 0.13368 0.16450 0.17269 0.17797 0.19670 0.20064 0.21176 0.22205 0.22404 0.23301 0.23962 0.26454 0.28090 0.28819 0.31286 0.32887 0.33208 0.33704 0.33748 0.33830 0.33879 0.33968 0.34023 0.34058 0.34135 0.34222 0.34378 0.34470 0.34583 0.34961 0.35385 0.35501 0.36099 0.36229 0.40406 R19 A52 A46 A55 R23 1 -0.48132 0.45850 0.41337 -0.18458 0.17765 D77 A48 R17 A53 D81 1 2 0.00000556 0.00000000 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 2.98323 2.07733 2.08082 2.86242 2.94103 2.91301 2.92882 2.08051 2.08070 2.07990 2.08053 2.07967 2.87672 2.08890 2.08121 2.91579 2.72962 2.07483 3.74346 2.90346 2.06191 2.06385 2.89209 2.08184 2.08457 2.85563 2.08133 2.07994 2.07194 2.07085 1.96151 1.94099 1.71597 1.88967 1.97541 1.97759 1.76108 1.92083 1.97653 1.73809 2.04667 1.99445 1.82222 1.95548 1.93915 1.95085 1.92475 1.87248 1.97781 1.98862 1.59266 1.90395 1.99893 1.98859 1.93290 1.97346 1.76027 1.87086 1.98129 1.94658 1.81515 1.95563 1.84483 1.81101 2.01416 1.91306 2.01122 1.95762 1.76041 1.74307 1.50919 1.57486 2.15099 2.07447 2.04962 1.73005 1.91315 1.95216 1.95710 2.02895 1.87850 1.64556 2.02308 1.94045 2.02301 1.94465 1.88052 2.02879 2.09381 1.96915 -2.18209 -0.06771 2.02653 1.97930 -2.18951 -0.09527 -0.09863 2.01574 -2.17320 0.75080 -1.23358 2.82376 0.83937 -1.29926 2.99954 -0.55992 -2.67737 1.52440 1.26442 -0.85303 -2.93444 -2.76239 1.40334 -0.67807 3.01087 -1.08154 0.96022 1.04302 -3.04938 -1.00763 -1.11741 1.07337 3.11513 3.07775 0.97768 -1.10276 -1.36556 2.81755 0.73712 0.83111 -1.26896 2.93380 -1.09022 0.97211 -3.12245 -1.06011 0.95156 3.01390 -0.12997 2.08711 -2.22389 1.93788 -2.12822 -0.15603 -2.22970 -0.01262 1.95958 1.42428 -0.79465 -2.79555 -0.54172 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1.99445 1.82222 1.95548 1.93915 1.95085 1.92475 1.87248 1.97781 1.98862 1.59266 1.90395 1.99894 1.98859 1.93290 1.97346 1.76027 1.87086 1.98129 1.94658 1.81515 1.95563 1.84483 1.81101 2.01416 1.91306 2.01122 1.95762 1.76041 1.74308 1.50919 1.57486 2.15099 2.07447 2.04962 1.73005 1.91315 1.95216 1.95710 2.02895 1.87850 1.64556 2.02308 1.94045 2.02301 1.94465 1.88052 2.02879 2.09381 1.96915 -2.18209 -0.06771 2.02653 1.97930 -2.18951 -0.09527 -0.09863 2.01574 -2.17320 0.75080 -1.23358 2.82376 0.83937 -1.29926 2.99954 -0.55992 -2.67737 1.52440 1.26442 -0.85303 -2.93444 -2.76239 1.40334 -0.67807 3.01087 -1.08154 0.96022 1.04302 -3.04938 -1.00763 -1.11741 1.07337 3.11513 3.07775 0.97768 -1.10276 -1.36556 2.81755 0.73712 0.83111 -1.26896 2.93380 -1.09022 0.97212 -3.12245 -1.06011 0.95156 3.01390 -0.12997 2.08711 -2.22389 1.93788 -2.12823 -0.15604 -2.22969 -0.01262 1.95957 1.42428 -0.79464 -2.79554 -0.54172 -2.76064 1.52164 2.99978 -1.13413 0.91620 0.99792 -3.13600 -1.08567 -1.15155 0.99772 3.04805 -2.90102 1.33072 -0.75140 1.77203 -0.27941 -2.36153 -1.22945 3.00229 0.92018 -0.35171 -2.47354 1.65449 1.66622 -0.45561 -2.61077 -2.44555 1.71582 -0.43934 -1.57313 2.23911 0.54875 -1.92220 2.70739 0.23644 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000022 0.000006 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.801237e-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 1 1 1 1 2 2 2 2 3 3 8 8 8 11 11 11 15 16 16 18 18 18 19 19 19 20 20 20 21 21 3 4 5 15 3 8 11 14 6 7 9 10 15 12 13 16 16 17 18 19 22 23 20 24 25 21 26 27 28 29 1.5787 1.0993 1.1011 1.5147 1.5563 1.5415 1.5499 1.101 1.1011 1.1006 1.101 1.1005 1.5223 1.1054 1.1013 1.543 1.4445 1.098 1.981 1.5364 1.0911 1.0921 1.5304 1.1017 1.1031 1.5111 1.1014 1.1007 1.0964 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 1 1 8 11 11 11 15 15 17 16 16 16 19 19 22 18 18 18 20 20 24 19 19 19 21 21 26 20 20 28 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 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 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 8 16 16 15 17 18 17 18 18 19 22 23 22 23 23 20 24 25 24 25 25 21 26 27 26 27 27 28 29 29 112.3863 111.2108 98.318 108.2703 113.1828 113.3076 100.9025 110.0552 113.247 99.5852 117.2654 114.2734 104.4058 112.0409 111.1051 111.7753 110.28 107.2852 113.3204 113.9394 91.2525 109.0883 114.5305 113.9375 110.7468 113.0711 100.8561 107.1926 113.5198 111.5308 104.0007 112.0494 105.7008 103.7631 115.4029 109.6104 115.2342 112.1633 100.864 99.8708 86.4699 90.2331 123.2427 118.8583 117.4347 99.1247 109.6153 111.8505 112.1338 116.2505 107.6303 94.2839 115.9138 111.1794 115.9101 111.42 107.7457 116.2409 119.9667 112.8237 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 2 2 12 12 12 13 13 13 1 1 1 8 8 8 11 11 11 15 15 15 17 17 17 16 16 16 22 22 22 23 23 23 18 18 18 24 24 24 25 25 25 19 19 26 26 27 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 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 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 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 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 15 17 18 15 17 18 15 17 18 11 17 18 11 17 18 19 22 23 19 22 23 19 22 23 20 24 25 20 24 25 20 24 25 21 26 27 21 26 27 21 26 27 28 29 28 29 28 -125.0245 -3.8797 116.1114 113.4054 -125.4498 -5.4587 -5.6512 115.4936 -124.5152 43.0176 -70.6792 161.7893 48.0924 -74.4421 171.861 -32.081 -153.402 87.3419 72.4461 -48.8749 -168.131 -158.2734 80.4056 -38.8505 172.5101 -61.9674 55.0166 59.7607 -174.7168 -57.7327 -64.0227 61.4998 178.4839 176.3419 56.0167 -63.1833 -78.2408 161.434 42.234 47.6193 -72.7058 168.0941 -62.4652 55.6981 -178.9033 -60.7401 54.5205 172.6837 -7.4468 119.5825 -127.4193 111.0324 -121.9383 -8.9401 -127.7521 -0.7228 112.2754 81.6051 -45.5298 -160.173 -31.0384 -158.1733 87.1835 171.8754 -64.9805 52.4948 57.1771 -179.6787 -62.2035 -65.9781 57.166 174.6413 -166.2162 76.2448 -43.0517 101.5301 -16.0088 -135.3054 -70.4423 172.0188 52.7223 -20.1519 -141.7234 94.795 95.4672 -26.1044 -149.586 -140.1195 98.3089 -25.1727 -90.1336 128.2915 31.4409 -110.134 155.1221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0205905589 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 0 132.1177 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AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27;28;29/rA:29nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1418,1.4413,-.3157;2.2483,-.9246,.4112;3.0892,.1787,-.2944;2.0025,1.8431,-1.3294;2.5364,2.2463,.3236;3.3947,-.1258,-1.3075;4.0078,.3821,.2768;1.4111,-.0738,1.3867;.6339,-.6507,1.9114;2.0111,.4776,2.1264;1.1222,-1.4191,-.5318;.5584,-2.2486,-.0671;1.4993,-1.7841,-1.5001;2.8627,-1.7294,.8434;.8945,.7887,.2437;.2937,-.128,-.6971;.2061,.2471,-1.7253;-1.6054,-.4976,-.2715;-2.164,.9335,-.2951;-3.5153,.6777,.3763;-3.5082,-.8047,.0831;-1.6032,-1.1533,-1.1436;-1.3107,-.9327,.6859;-2.2758,1.2697,-1.3382;-1.4926,1.6448,.2151;-4.3687,1.2443,-.0284;-3.4653,.8737,1.4582;-3.9643,-1.1135,-.8649;-3.6809,-1.5235,.892; 2.6104349 0.5907552 0.5513619 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 254 254 254 254 254 MxSgAt= 29 MxSgA2= 29. 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= 255 255 255 255 255 MxSgAt= 29 MxSgA2= 29. 1 0.1452 Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8748 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1799885407. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.89D-14 1.11D-09 XBig12= 2.93D+02 1.15D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.89D-14 1.11D-09 XBig12= 2.71D+01 7.56D-01. 87 vectors produced by pass 2 Test12= 1.89D-14 1.11D-09 XBig12= 8.57D-01 1.55D-01. 87 vectors produced by pass 3 Test12= 1.89D-14 1.11D-09 XBig12= 1.86D-02 2.14D-02. 87 vectors produced by pass 4 Test12= 1.89D-14 1.11D-09 XBig12= 1.61D-04 1.51D-03. 87 vectors produced by pass 5 Test12= 1.89D-14 1.11D-09 XBig12= 1.36D-06 8.84D-05. 87 vectors produced by pass 6 Test12= 1.89D-14 1.11D-09 XBig12= 1.22D-08 7.36D-06. 40 vectors produced by pass 7 Test12= 1.89D-14 1.11D-09 XBig12= 8.91D-11 7.68D-07. 4 vectors produced by pass 8 Test12= 1.89D-14 1.11D-09 XBig12= 6.50D-13 7.77D-08. 2 vectors produced by pass 9 Test12= 1.89D-14 1.11D-09 XBig12= 4.80D-15 6.49D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 655 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.223 11.615 109.124 5.865 1.417 97.554 219.817 12.878 123.890 6.557 2.951 115.263 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 C C C H H H H C H H C H H H C C H C C C C 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 1 1 1 1 1 1 1 1 0.01000 -0.02155 -0.02988 -0.00030 -0.00193 0.00024 -0.00092 0.00360 -0.00054 -0.00005 -0.02328 0.00019 0.00010 -0.00288 -0.04285 0.06009 0.00007 -0.04921 0.04853 -0.02169 0.17771 0.00672 0.00419 -0.00057 0.00005 0.00403 0.00041 -0.00309 -0.00220 5.61896 -12.11564 -16.79780 -0.65997 -4.31245 0.53767 -2.05240 2.02211 -1.21232 -0.12255 -13.08428 0.42502 0.22617 -6.44048 -24.08837 33.77493 0.16123 -27.66157 27.27573 -12.19376 99.88957 15.02769 9.37244 -1.26281 0.12131 9.00878 0.90576 -6.90574 -4.91225 2.00499 -4.32316 -5.99387 -0.23549 -1.53879 0.19185 -0.73235 0.72154 -0.43259 -0.04373 -4.66880 0.15166 0.08070 -2.29812 -8.59533 12.05173 0.05753 -9.87034 9.73266 -4.35104 35.64308 5.36225 3.34432 -0.45060 0.04329 3.21456 0.32320 -2.46414 -1.75281 1.87428 -4.04134 -5.60314 -0.22014 -1.43848 0.17935 -0.68461 0.67450 -0.40439 -0.04088 -4.36445 0.14177 0.07544 -2.14831 -8.03502 11.26610 0.05378 -9.22691 9.09820 -4.06740 33.31958 5.01270 3.12631 -0.42123 0.04046 3.00501 0.30213 -2.30351 -1.63855 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 0.002774 -0.002941 -0.011756 0.001101 0.000311 -0.000003 -0.002066 0.000736 0.001402 0.000362 0.007052 0.000231 0.001417 -0.000569 -0.048373 0.070356 -0.000984 -0.258750 -0.000809 -0.008859 0.263965 0.007912 0.005754 -0.000402 0.000809 -0.002358 -0.002863 -0.001731 0.005219 -0.003500 0.000091 0.006524 -0.001197 -0.001970 0.001516 0.000728 0.002103 0.000072 0.001596 -0.014189 -0.001127 -0.000658 -0.000032 0.005099 -0.045821 -0.001053 0.122617 0.011964 0.009656 -0.094645 -0.004833 0.010514 -0.001716 -0.001870 0.004151 0.001486 -0.018920 0.001259 0.000726 0.002849 0.005232 0.000095 0.001660 -0.001513 0.001338 -0.002840 -0.001474 -0.001957 0.007137 0.000896 -0.000758 0.000601 0.043274 -0.024535 0.002037 0.136133 -0.011155 -0.000798 -0.169319 -0.003079 -0.016268 0.002118 0.001061 -0.001793 0.001377 0.020652 -0.006478 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 0.002206 0.004897 0.005873 -0.000470 -0.001900 0.000385 -0.001069 0.002852 0.000158 -0.000009 0.000287 -0.000546 -0.000112 0.000829 0.130456 0.010435 -0.001222 -0.107110 0.013267 -0.001411 -0.186978 -0.006959 -0.002517 0.003929 0.003718 -0.000145 0.001829 -0.006795 0.006988 0.001128 0.004388 0.010127 0.000597 -0.000292 0.001977 0.000085 -0.000604 0.000202 -0.001517 -0.001587 0.000939 0.000479 -0.000189 0.098798 -0.054631 -0.002434 0.075484 -0.007746 0.003352 -0.015295 -0.000093 -0.002382 -0.002962 0.001145 0.000131 0.001922 0.012511 -0.013533 0.000697 0.001670 -0.001438 0.001531 -0.000557 -0.000820 -0.000442 0.001232 0.001751 -0.000457 -0.002778 -0.000055 -0.001192 0.000517 -0.076458 -0.011007 -0.005225 0.020828 -0.010763 0.003794 0.005871 -0.019029 0.014778 -0.000637 0.000928 0.001430 0.004224 0.002662 -0.017927 -0.2901 0.9546 -0.0685 -0.3719 -0.0465 0.9271 0.8818 0.2944 0.3685 -0.0042 2.0E-4 0.004 -0.566 0.032 0.534 -0.202 0.011 0.191 -0.189 0.011 0.178 1 C 13 0.8282 -0.4864 -0.2783 0.1922 0.7131 -0.6742 0.5264 0.5049 0.6841 -0.0073 -2.0E-4 0.0075 -0.978 -0.022 1.001 -0.349 -0.008 0.357 -0.326 -0.007 0.334 2 C 13 0.8848 -0.2362 -0.4017 0.0233 0.8834 -0.4681 0.4654 0.4048 0.7871 -0.0179 0.0074 0.0105 -2.405 0.998 1.406 -0.858 0.356 0.502 -0.802 0.333 0.469 3 C 13 0.2047 0.8078 -0.5527 -0.5817 0.5545 0.595 0.7872 0.1997 0.5835 -0.0024 9.0E-4 0.0014 -1.261 0.501 0.76 -0.45 0.179 0.271 -0.421 0.167 0.254 4 H 1 0.488 0.8631 0.1301 0.8727 -0.4852 -0.0542 -0.0164 -0.14 0.99 -0.0031 0.0014 0.0017 -1.669 0.739 0.93 -0.596 0.264 0.332 -0.557 0.247 0.31 5 H 1 -0.5513 0.1923 0.8119 0.8129 0.343 0.4707 -0.1879 0.9194 -0.3454 -0.003 0.0013 0.0017 -1.627 0.696 0.931 -0.581 0.248 0.332 -0.543 0.232 0.311 6 H 1 0.9463 0.3228 0.0165 -0.2666 0.7506 0.6046 0.1828 -0.5765 0.7964 -0.0024 8.0E-4 0.0017 -1.296 0.401 0.895 -0.463 0.143 0.319 -0.432 0.134 0.299 7 H 1 0.3582 -0.3641 0.8597 0.7128 -0.4881 -0.5037 0.603 0.7932 0.0847 -0.0036 -8.0E-4 0.0044 -0.485 -0.106 0.591 -0.173 -0.038 0.211 -0.162 -0.035 0.197 8 C 13 -0.0207 -0.5447 0.8384 -0.5626 0.6996 0.4406 0.8265 0.4626 0.3209 -0.0026 0.001 0.0016 -1.396 0.559 0.837 -0.498 0.199 0.299 -0.466 0.186 0.279 9 H 1 0.4369 0.0952 0.8945 0.8667 -0.3109 -0.3902 0.241 0.9457 -0.2183 -0.0027 0.001 0.0017 -1.466 0.559 0.906 -0.523 0.2 0.323 -0.489 0.187 0.302 10 H 1 -0.0039 0.9919 0.1268 0.7534 -0.0805 0.6526 -0.6575 -0.0981 0.747 -0.0145 0.0056 0.0089 -1.952 0.758 1.194 -0.696 0.27 0.426 -0.651 0.253 0.398 11 C 13 0.3964 0.9068 -0.1431 0.7001 -0.3995 -0.5919 0.5939 -0.1344 0.7932 -0.0014 -3.0E-4 0.0016 -0.724 -0.134 0.859 -0.258 -0.048 0.306 -0.242 -0.045 0.286 12 H 1 -0.0817 0.6797 0.729 0.3458 0.7053 -0.6188 0.9347 -0.2015 0.2927 -0.0019 3.0E-4 0.0016 -1.026 0.178 0.849 -0.366 0.063 0.303 -0.342 0.059 0.283 13 H 1 0.7606 -0.6026 0.2415 0.6063 0.5264 -0.5961 0.232 0.5998 0.7657 -0.0013 3.0E-4 9.0E-4 -0.686 0.18 0.506 -0.245 0.064 0.181 -0.229 0.06 0.169 14 H 1 0.7003 -0.5658 -0.4351 0.1252 -0.5028 0.8553 0.7027 0.6535 0.2813 -0.2152 0.1027 0.1125 -28.873 13.779 15.094 -10.302 4.917 5.386 -9.631 4.596 5.035 15 C 13 0.2665 0.6319 0.7278 -0.3347 0.7688 -0.545 0.9039 0.0984 -0.4164 -0.0541 -0.0426 0.0967 -7.259 -5.711 12.971 -2.59 -2.038 4.628 -2.421 -1.905 4.327 16 C 13 0.4355 0.694 0.5734 0.8818 -0.4569 -0.1166 -0.1811 -0.5564 0.811 -0.0061 -0.0 0.0062 -3.274 -0.016 3.289 -1.168 -0.006 1.174 -1.092 -0.005 1.097 17 H 1 0.9522 0.2495 -0.1764 0.2913 -0.5667 0.7707 -0.0924 0.7852 0.6123 -0.3008 0.1493 0.1515 -40.365 20.041 20.324 -14.403 7.151 7.252 -13.464 6.685 6.779 18 C 13 0.2757 0.228 0.9338 0.8167 -0.5678 -0.1025 0.5069 0.7909 -0.3428 -0.0161 -0.0091 0.0251 -2.157 -1.216 3.372 -0.769 -0.434 1.203 -0.719 -0.406 1.125 19 C 13 0.9181 0.1349 -0.3728 0.3961 -0.2733 0.8766 -0.0164 0.9524 0.3044 -0.0104 -5.0E-4 0.0109 -1.399 -0.062 1.462 -0.499 -0.022 0.522 -0.467 -0.021 0.488 20 C 13 0.3928 0.9106 0.1284 -0.0213 -0.1306 0.9912 0.9194 -0.3921 -0.0319 -0.1745 -0.1698 0.3442 -23.413 -22.781 46.194 -8.354 -8.129 16.483 -7.81 -7.599 15.409 21 C 13 0.1613 0.7271 0.6673 0.871 0.213 -0.4427 -0.464 0.6526 -0.599 -0.0238 0.0063 0.0176 -12.719 3.339 9.38 -4.538 1.191 3.347 -4.243 1.114 3.129 22 H 1 0.0408 -0.4019 0.9148 0.9649 0.2536 0.0684 -0.2595 0.8799 0.3981 -0.0229 0.0049 0.0179 -12.201 2.627 9.574 -4.354 0.937 3.416 -4.07 0.876 3.193 23 H 1 -0.682 0.7003 -0.2107 0.3779 0.5842 0.7183 -0.6261 -0.4103 0.6631 -0.0054 0.0 0.0053 -2.855 0.022 2.833 -1.019 0.008 1.011 -0.952 0.007 0.945 24 H 1 -0.5719 0.8201 -0.0192 -0.3648 -0.2333 0.9014 0.7348 0.5225 0.4326 -0.0045 4.0E-4 0.0041 -2.393 0.191 2.202 -0.854 0.068 0.786 -0.798 0.064 0.735 25 H 1 0.8949 0.1134 -0.4317 0.446 -0.1914 0.8743 -0.0165 0.9749 0.2219 -0.0024 -0.002 0.0045 -1.302 -1.088 2.39 -0.464 -0.388 0.853 -0.434 -0.363 0.797 26 H 1 0.9572 -0.1281 -0.2594 -0.0903 0.7195 -0.6885 0.2749 0.6825 0.6772 -0.0036 -0.0028 0.0064 -1.936 -1.486 3.422 -0.691 -0.53 1.221 -0.646 -0.496 1.142 27 H 1 0.3992 0.9007 -0.1715 0.8202 -0.4344 -0.3722 0.4098 -0.0079 0.9122 -0.0224 -0.0038 0.0262 -11.972 -2.033 14.005 -4.272 -0.725 4.997 -3.993 -0.678 4.672 28 H 1 1.46862485e+00 3.39997232e-01 6.73119519e-02 2.64222703e+02 1.16145937e+01 1.09124465e+02 5.86459818e+00 1.41678636e+00 9.75536711e+01 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 6 6 6 1 1 1 1 6 1 1 6 1 1 1 6 6 1 6 6 6 6 1 1 1 1 1 1 1 1 0.022750126 -0.016107449 -0.025111801 -0.015952121 -0.006076798 -0.025400919 -0.017510273 0.007578232 0.032566753 -0.003889733 0.014853612 -0.017925108 0.020740759 -0.010131382 0.007629035 -0.003235995 0.010740800 -0.019774459 0.008659497 -0.023204872 0.004211141 -0.009426569 -0.018187283 -0.008476964 -0.022098804 0.002713261 0.005604839 0.021940196 -0.004594979 0.000227102 0.015312781 -0.006723099 0.003980523 -0.020064084 -0.005906615 0.013138458 -0.004701573 -0.005264438 -0.020795608 -0.002666581 -0.024950098 0.001452491 0.067680180 0.085034443 0.094162625 -0.044539071 -0.019703855 -0.029987540 -0.009394310 0.018453326 -0.017118892 0.012502687 0.092017026 0.026023760 -0.034234519 -0.017410913 0.029188767 0.023716945 -0.041465084 -0.036108734 -0.032847418 -0.031249381 -0.001228454 0.000889279 0.003150862 -0.022235731 0.004015871 -0.006388840 0.018697344 -0.000064495 0.010520582 -0.018634240 0.021869328 -0.017717035 -0.000133252 0.012211472 0.022162876 -0.005563446 0.005475663 -0.010934120 0.019362857 -0.000450153 0.005041032 -0.025497645 -0.016689081 -0.006249811 0.017747096 0.094162625 0.025419058 (Enter /u/local/apps/gaussian/16_sse4/l716.exe) 0.2192 Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8741 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1799885400. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.89D-14 1.11D-09 XBig12= 3.01D+02 1.19D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.89D-14 1.11D-09 XBig12= 2.81D+01 9.30D-01. 87 vectors produced by pass 2 Test12= 1.89D-14 1.11D-09 XBig12= 9.11D-01 1.35D-01. 87 vectors produced by pass 3 Test12= 1.89D-14 1.11D-09 XBig12= 1.96D-02 2.00D-02. 87 vectors produced by pass 4 Test12= 1.89D-14 1.11D-09 XBig12= 1.72D-04 1.48D-03. 87 vectors produced by pass 5 Test12= 1.89D-14 1.11D-09 XBig12= 1.49D-06 1.10D-04. 87 vectors produced by pass 6 Test12= 1.89D-14 1.11D-09 XBig12= 1.41D-08 1.20D-05. 41 vectors produced by pass 7 Test12= 1.89D-14 1.11D-09 XBig12= 1.02D-10 8.09D-07. 4 vectors produced by pass 8 Test12= 1.89D-14 1.11D-09 XBig12= 7.04D-13 5.22D-08. 3 vectors produced by pass 9 Test12= 1.89D-14 1.11D-09 XBig12= 5.10D-15 5.29D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 657 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.3824 Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8720 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1799885379. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.89D-14 1.11D-09 XBig12= 2.65D+02 1.06D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.89D-14 1.11D-09 XBig12= 2.34D+01 8.05D-01. 87 vectors produced by pass 2 Test12= 1.89D-14 1.11D-09 XBig12= 7.41D-01 1.73D-01. 87 vectors produced by pass 3 Test12= 1.89D-14 1.11D-09 XBig12= 1.54D-02 1.94D-02. 87 vectors produced by pass 4 Test12= 1.89D-14 1.11D-09 XBig12= 1.33D-04 9.17D-04. 87 vectors produced by pass 5 Test12= 1.89D-14 1.11D-09 XBig12= 1.17D-06 9.68D-05. 87 vectors produced by pass 6 Test12= 1.89D-14 1.11D-09 XBig12= 1.20D-08 8.90D-06. 38 vectors produced by pass 7 Test12= 1.89D-14 1.11D-09 XBig12= 8.32D-11 6.22D-07. 4 vectors produced by pass 8 Test12= 1.89D-14 1.11D-09 XBig12= 5.50D-13 5.02D-08. 3 vectors produced by pass 9 Test12= 1.89D-14 1.11D-09 XBig12= 4.21D-15 5.38D-09. InvSVY: IOpt=1 It= 1 EMax= 6.25D-15 Solved reduced A of dimension 654 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.4997 Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8713 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1799885372. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.89D-14 1.11D-09 XBig12= 2.20D+02 7.96D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.89D-14 1.11D-09 XBig12= 1.74D+01 7.19D-01. 87 vectors produced by pass 2 Test12= 1.89D-14 1.11D-09 XBig12= 5.33D-01 1.53D-01. 87 vectors produced by pass 3 Test12= 1.89D-14 1.11D-09 XBig12= 1.03D-02 1.27D-02. 87 vectors produced by pass 4 Test12= 1.89D-14 1.11D-09 XBig12= 8.89D-05 7.47D-04. 87 vectors produced by pass 5 Test12= 1.89D-14 1.11D-09 XBig12= 7.30D-07 8.56D-05. 87 vectors produced by pass 6 Test12= 1.89D-14 1.11D-09 XBig12= 7.03D-09 6.25D-06. 37 vectors produced by pass 7 Test12= 1.89D-14 1.11D-09 XBig12= 5.01D-11 6.11D-07. 3 vectors produced by pass 8 Test12= 1.89D-14 1.11D-09 XBig12= 3.65D-13 4.40D-08. 2 vectors produced by pass 9 Test12= 1.89D-14 1.11D-09 XBig12= 2.85D-15 4.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 651 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6054 Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8713 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1799885372. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.89D-14 1.11D-09 XBig12= 2.02D+02 6.92D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.89D-14 1.11D-09 XBig12= 1.47D+01 7.14D-01. 87 vectors produced by pass 2 Test12= 1.89D-14 1.11D-09 XBig12= 4.67D-01 1.32D-01. 87 vectors produced by pass 3 Test12= 1.89D-14 1.11D-09 XBig12= 8.22D-03 8.98D-03. 87 vectors produced by pass 4 Test12= 1.89D-14 1.11D-09 XBig12= 7.48D-05 8.17D-04. 87 vectors produced by pass 5 Test12= 1.89D-14 1.11D-09 XBig12= 6.22D-07 9.04D-05. 87 vectors produced by pass 6 Test12= 1.89D-14 1.11D-09 XBig12= 5.57D-09 7.72D-06. 39 vectors produced by pass 7 Test12= 1.89D-14 1.11D-09 XBig12= 4.15D-11 5.05D-07. 3 vectors produced by pass 8 Test12= 1.89D-14 1.11D-09 XBig12= 3.13D-13 3.78D-08. 3 vectors produced by pass 9 Test12= 1.89D-14 1.11D-09 XBig12= 2.28D-15 3.20D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 654 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.6890 Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8720 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1799885379. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.89D-14 1.11D-09 XBig12= 1.91D+02 6.44D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.89D-14 1.11D-09 XBig12= 1.35D+01 6.64D-01. 87 vectors produced by pass 2 Test12= 1.89D-14 1.11D-09 XBig12= 4.34D-01 1.12D-01. 87 vectors produced by pass 3 Test12= 1.89D-14 1.11D-09 XBig12= 7.40D-03 1.11D-02. 87 vectors produced by pass 4 Test12= 1.89D-14 1.11D-09 XBig12= 6.78D-05 9.04D-04. 87 vectors produced by pass 5 Test12= 1.89D-14 1.11D-09 XBig12= 5.59D-07 6.64D-05. 87 vectors produced by pass 6 Test12= 1.89D-14 1.11D-09 XBig12= 4.90D-09 5.98D-06. 39 vectors produced by pass 7 Test12= 1.89D-14 1.11D-09 XBig12= 3.75D-11 4.21D-07. 3 vectors produced by pass 8 Test12= 1.89D-14 1.11D-09 XBig12= 2.75D-13 3.42D-08. 2 vectors produced by pass 9 Test12= 1.89D-14 1.11D-09 XBig12= 1.84D-15 3.02D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 653 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.7236 Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8720 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1799885379. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.89D-14 1.11D-09 XBig12= 1.85D+02 6.11D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.89D-14 1.11D-09 XBig12= 1.27D+01 6.32D-01. 87 vectors produced by pass 2 Test12= 1.89D-14 1.11D-09 XBig12= 4.08D-01 1.04D-01. 87 vectors produced by pass 3 Test12= 1.89D-14 1.11D-09 XBig12= 6.92D-03 1.14D-02. 87 vectors produced by pass 4 Test12= 1.89D-14 1.11D-09 XBig12= 6.36D-05 7.01D-04. 87 vectors produced by pass 5 Test12= 1.89D-14 1.11D-09 XBig12= 5.32D-07 5.49D-05. 87 vectors produced by pass 6 Test12= 1.89D-14 1.11D-09 XBig12= 4.53D-09 5.65D-06. 39 vectors produced by pass 7 Test12= 1.89D-14 1.11D-09 XBig12= 3.47D-11 4.33D-07. 4 vectors produced by pass 8 Test12= 1.89D-14 1.11D-09 XBig12= 2.58D-13 3.59D-08. 2 vectors produced by pass 9 Test12= 1.89D-14 1.11D-09 XBig12= 1.79D-15 2.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 654 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.7335 Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8720 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1799885379. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.89D-14 1.11D-09 XBig12= 1.82D+02 6.05D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.89D-14 1.11D-09 XBig12= 1.24D+01 6.13D-01. 87 vectors produced by pass 2 Test12= 1.89D-14 1.11D-09 XBig12= 4.00D-01 9.98D-02. 87 vectors produced by pass 3 Test12= 1.89D-14 1.11D-09 XBig12= 6.75D-03 1.06D-02. 87 vectors produced by pass 4 Test12= 1.89D-14 1.11D-09 XBig12= 6.24D-05 6.24D-04. 87 vectors produced by pass 5 Test12= 1.89D-14 1.11D-09 XBig12= 5.23D-07 5.67D-05. 87 vectors produced by pass 6 Test12= 1.89D-14 1.11D-09 XBig12= 4.38D-09 6.11D-06. 39 vectors produced by pass 7 Test12= 1.89D-14 1.11D-09 XBig12= 3.32D-11 4.67D-07. 4 vectors produced by pass 8 Test12= 1.89D-14 1.11D-09 XBig12= 2.47D-13 3.44D-08. 3 vectors produced by pass 9 Test12= 1.89D-14 1.11D-09 XBig12= 1.75D-15 2.88D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 655 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.7380 Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8720 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1799885379. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.89D-14 1.11D-09 XBig12= 1.81D+02 5.98D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.89D-14 1.11D-09 XBig12= 1.23D+01 6.07D-01. 87 vectors produced by pass 2 Test12= 1.89D-14 1.11D-09 XBig12= 3.97D-01 9.94D-02. 87 vectors produced by pass 3 Test12= 1.89D-14 1.11D-09 XBig12= 6.71D-03 1.05D-02. 87 vectors produced by pass 4 Test12= 1.89D-14 1.11D-09 XBig12= 6.20D-05 6.37D-04. 87 vectors produced by pass 5 Test12= 1.89D-14 1.11D-09 XBig12= 5.20D-07 5.70D-05. 87 vectors produced by pass 6 Test12= 1.89D-14 1.11D-09 XBig12= 4.37D-09 5.95D-06. 39 vectors produced by pass 7 Test12= 1.89D-14 1.11D-09 XBig12= 3.33D-11 4.58D-07. 4 vectors produced by pass 8 Test12= 1.89D-14 1.11D-09 XBig12= 2.49D-13 3.43D-08. 3 vectors produced by pass 9 Test12= 1.89D-14 1.11D-09 XBig12= 1.75D-15 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 655 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.7378 Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8720 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1799885379. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.89D-14 1.11D-09 XBig12= 1.81D+02 5.98D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.89D-14 1.11D-09 XBig12= 1.23D+01 6.09D-01. 87 vectors produced by pass 2 Test12= 1.89D-14 1.11D-09 XBig12= 3.98D-01 9.97D-02. 87 vectors produced by pass 3 Test12= 1.89D-14 1.11D-09 XBig12= 6.73D-03 1.05D-02. 87 vectors produced by pass 4 Test12= 1.89D-14 1.11D-09 XBig12= 6.22D-05 6.43D-04. 87 vectors produced by pass 5 Test12= 1.89D-14 1.11D-09 XBig12= 5.20D-07 5.70D-05. 87 vectors produced by pass 6 Test12= 1.89D-14 1.11D-09 XBig12= 4.38D-09 5.93D-06. 39 vectors produced by pass 7 Test12= 1.89D-14 1.11D-09 XBig12= 3.34D-11 4.58D-07. 4 vectors produced by pass 8 Test12= 1.89D-14 1.11D-09 XBig12= 2.49D-13 3.46D-08. 3 vectors produced by pass 9 Test12= 1.89D-14 1.11D-09 XBig12= 1.75D-15 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 655 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.7378 Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8720 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1799885379. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.89D-14 1.11D-09 XBig12= 1.81D+02 5.98D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.89D-14 1.11D-09 XBig12= 1.23D+01 6.08D-01. 87 vectors produced by pass 2 Test12= 1.89D-14 1.11D-09 XBig12= 3.97D-01 9.97D-02. 87 vectors produced by pass 3 Test12= 1.89D-14 1.11D-09 XBig12= 6.73D-03 1.05D-02. 87 vectors produced by pass 4 Test12= 1.89D-14 1.11D-09 XBig12= 6.22D-05 6.42D-04. 87 vectors produced by pass 5 Test12= 1.89D-14 1.11D-09 XBig12= 5.21D-07 5.70D-05. 87 vectors produced by pass 6 Test12= 1.89D-14 1.11D-09 XBig12= 4.38D-09 5.94D-06. 39 vectors produced by pass 7 Test12= 1.89D-14 1.11D-09 XBig12= 3.34D-11 4.58D-07. 4 vectors produced by pass 8 Test12= 1.89D-14 1.11D-09 XBig12= 2.49D-13 3.45D-08. 3 vectors produced by pass 9 Test12= 1.89D-14 1.11D-09 XBig12= 1.75D-15 2.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.01D-14 Solved reduced A of dimension 655 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.7378 Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8720 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1799885379. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.89D-14 1.11D-09 XBig12= 1.81D+02 5.98D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.89D-14 1.11D-09 XBig12= 1.23D+01 6.09D-01. 87 vectors produced by pass 2 Test12= 1.89D-14 1.11D-09 XBig12= 3.98D-01 9.97D-02. 87 vectors produced by pass 3 Test12= 1.89D-14 1.11D-09 XBig12= 6.73D-03 1.05D-02. 87 vectors produced by pass 4 Test12= 1.89D-14 1.11D-09 XBig12= 6.22D-05 6.42D-04. 87 vectors produced by pass 5 Test12= 1.89D-14 1.11D-09 XBig12= 5.21D-07 5.70D-05. 87 vectors produced by pass 6 Test12= 1.89D-14 1.11D-09 XBig12= 4.38D-09 5.94D-06. 39 vectors produced by pass 7 Test12= 1.89D-14 1.11D-09 XBig12= 3.34D-11 4.58D-07. 4 vectors produced by pass 8 Test12= 1.89D-14 1.11D-09 XBig12= 2.49D-13 3.46D-08. 3 vectors produced by pass 9 Test12= 1.89D-14 1.11D-09 XBig12= 1.75D-15 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 655 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 0.7378 Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8720 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1799885379. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.89D-14 1.11D-09 XBig12= 1.81D+02 5.98D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.89D-14 1.11D-09 XBig12= 1.23D+01 6.09D-01. 87 vectors produced by pass 2 Test12= 1.89D-14 1.11D-09 XBig12= 3.98D-01 9.97D-02. 87 vectors produced by pass 3 Test12= 1.89D-14 1.11D-09 XBig12= 6.73D-03 1.05D-02. 87 vectors produced by pass 4 Test12= 1.89D-14 1.11D-09 XBig12= 6.22D-05 6.42D-04. 87 vectors produced by pass 5 Test12= 1.89D-14 1.11D-09 XBig12= 5.21D-07 5.70D-05. 87 vectors produced by pass 6 Test12= 1.89D-14 1.11D-09 XBig12= 4.38D-09 5.94D-06. 39 vectors produced by pass 7 Test12= 1.89D-14 1.11D-09 XBig12= 3.34D-11 4.58D-07. 4 vectors produced by pass 8 Test12= 1.89D-14 1.11D-09 XBig12= 2.49D-13 3.46D-08. 3 vectors produced by pass 9 Test12= 1.89D-14 1.11D-09 XBig12= 1.75D-15 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 5.42D-15 Solved reduced A of dimension 655 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. open 1 1 1 -429.264570695145 -429.304700473732 -0.040129778587 -429.350643977928 -0.045943504196 -429.356031364704 -0.005387386776 -429.356889881863 -0.000858517159 -429.357259575256 -0.000369693394 -429.357364866971 -0.000105291714 -429.357402966590 -0.000038099619 -429.357416717471 -0.000013750881 -429.357422657276 -0.000005939806 -429.357423315524 -0.000000658247 -429.357423377623 -0.000000062099 -429.357423387697 -0.000000010074 -429.357423388545 -0.000000000848 -429.357423388710 -0.000000000166 -429.357423388746 -0.000000000035 -429.357423388747 -0.000000000001 -429.357423388756 -0.000000000009 -429.357423389 18 0.7378 4.239917050133e+02 -2.257940557666e+03 7.712626470704e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089397 LenY= 3221023931 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. 0.7378 Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8720 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1799885379. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.89D-14 1.11D-09 XBig12= 1.81D+02 5.98D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.89D-14 1.11D-09 XBig12= 1.23D+01 6.09D-01. 87 vectors produced by pass 2 Test12= 1.89D-14 1.11D-09 XBig12= 3.98D-01 9.97D-02. 87 vectors produced by pass 3 Test12= 1.89D-14 1.11D-09 XBig12= 6.73D-03 1.05D-02. 87 vectors produced by pass 4 Test12= 1.89D-14 1.11D-09 XBig12= 6.22D-05 6.42D-04. 87 vectors produced by pass 5 Test12= 1.89D-14 1.11D-09 XBig12= 5.21D-07 5.70D-05. 87 vectors produced by pass 6 Test12= 1.89D-14 1.11D-09 XBig12= 4.38D-09 5.94D-06. 39 vectors produced by pass 7 Test12= 1.89D-14 1.11D-09 XBig12= 3.34D-11 4.58D-07. 4 vectors produced by pass 8 Test12= 1.89D-14 1.11D-09 XBig12= 2.49D-13 3.46D-08. 3 vectors produced by pass 9 Test12= 1.89D-14 1.11D-09 XBig12= 1.75D-15 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 655 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.442 14.343 109.282 0.044 0.721 101.014 172.911 16.172 124.882 -0.688 1.203 120.677 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 C C C H H H H C H H C H H H C C H C C C C 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 1 1 1 1 1 1 1 1 0.02587 -0.04522 -0.04913 -0.00033 -0.00139 0.00033 -0.00099 0.00196 -0.00181 -0.00110 -0.05947 0.00566 0.00181 -0.00049 -0.33419 0.21751 -0.00434 0.01053 0.08200 -0.02913 0.25800 0.01891 0.01378 -0.00083 -0.00002 0.00322 0.00044 -0.00627 -0.00567 14.54190 -25.41984 -27.61806 -0.74496 -3.10426 0.72871 -2.22116 1.10020 -4.04057 -2.45611 -33.42633 12.65473 4.03429 -1.09826 -187.84611 122.26383 -9.69239 5.91838 46.09269 -16.37358 145.02156 42.27035 30.79665 -1.85649 -0.05506 7.19726 0.97843 -14.01055 -12.66659 5.18891 -9.07043 -9.85481 -0.26582 -1.10768 0.26002 -0.79256 0.39258 -1.44178 -0.87640 -11.92734 4.51552 1.43953 -0.39189 -67.02816 43.62677 -3.45849 2.11182 16.44702 -5.84250 51.74730 15.08311 10.98901 -0.66244 -0.01965 2.56816 0.34913 -4.99931 -4.51976 4.85066 -8.47915 -9.21239 -0.24849 -1.03547 0.24307 -0.74090 0.36699 -1.34779 -0.81927 -11.14982 4.22116 1.34569 -0.36634 -62.65872 40.78282 -3.23303 1.97416 15.37487 -5.46164 48.37399 14.09987 10.27266 -0.61926 -0.01836 2.40075 0.32637 -4.67342 -4.22512 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 -0.007612 0.008708 -0.015188 0.000508 -0.008021 0.002128 -0.005087 0.005790 0.007373 0.000505 0.014512 0.000970 0.004036 0.001631 -0.152594 0.378834 -0.000102 -0.167286 -0.017375 -0.005007 0.557043 0.009357 0.008592 -0.003511 -0.018540 -0.003674 -0.005583 0.006073 -0.004548 0.009265 -0.011816 -0.010402 0.003905 -0.000370 0.001278 0.002337 -0.003035 -0.006951 0.005824 -0.034090 -0.002014 0.000028 -0.002794 -0.146729 -0.193939 -0.015995 0.076149 0.029699 0.007457 -0.292518 -0.005439 -0.003934 0.003395 0.011497 0.007492 0.005447 -0.031525 -0.003336 -0.001653 0.003108 0.025590 -0.004413 0.008392 -0.003406 0.002750 -0.002755 -0.000422 -0.006329 0.019578 0.001044 -0.004064 0.001164 0.299324 -0.184895 0.016097 0.091136 -0.012323 -0.002450 -0.264525 -0.003918 -0.004658 0.000116 0.007043 -0.003817 0.000135 0.025452 0.007884 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 0.003404 0.022113 0.038483 -0.000093 -0.008860 0.003542 0.000841 0.010431 -0.000022 0.004144 0.021325 -0.005390 -0.001316 0.003634 0.568037 0.141955 0.000881 -0.088954 0.003206 -0.008051 -0.075256 -0.002824 -0.004594 0.001051 0.005358 -0.003287 -0.000653 0.004942 0.002077 0.015376 0.018147 0.007316 0.007738 0.000421 0.003823 -0.001857 -0.004678 0.003475 -0.007399 -0.002129 0.002104 0.000161 0.000216 0.245725 -0.189149 -0.003726 0.048051 -0.018664 0.000289 -0.159705 -0.004619 -0.002508 -0.003950 -0.005380 -0.000147 0.000425 0.021124 -0.012620 0.001730 -0.013370 -0.000217 0.004775 0.001759 -0.002366 -0.001358 0.015215 0.009610 0.003744 -0.001652 -0.001466 -0.002192 0.000985 -0.226451 -0.068549 -0.026673 0.016495 -0.028454 0.003059 0.014452 -0.008837 0.007181 -0.004342 0.001728 -0.000081 0.006913 0.018990 -0.038209 0.7741 -0.0521 -0.631 -0.3593 0.7844 -0.5055 0.5213 0.618 0.5885 -0.0204 0.0066 0.0138 -2.734 0.884 1.85 -0.976 0.316 0.66 -0.912 0.295 0.617 1 C 13 -0.5269 0.7071 0.4716 -0.1711 -0.6318 0.756 0.8325 0.3176 0.4539 -0.0372 0.0102 0.027 -4.993 1.365 3.628 -1.782 0.487 1.295 -1.666 0.455 1.21 2 C 13 0.7299 -0.6798 -0.071 -0.4511 -0.5571 0.6972 0.5136 0.4769 0.7133 -0.0517 0.021 0.0307 -6.943 2.822 4.121 -2.478 1.007 1.471 -2.316 0.941 1.375 3 C 13 -0.5366 -0.2586 0.8032 -0.6338 0.752 -0.1813 0.5571 0.6064 0.5674 -0.0111 0.0028 0.0083 -5.933 1.511 4.422 -2.117 0.539 1.578 -1.979 0.504 1.475 4 H 1 0.832 0.5516 -0.0592 -0.5369 0.7739 -0.336 -0.1395 0.3113 0.94 -0.0139 0.005 0.0089 -7.429 2.675 4.755 -2.651 0.954 1.697 -2.478 0.892 1.586 5 H 1 -0.4807 0.4209 0.7692 -0.3496 0.7125 -0.6084 0.8042 0.5614 0.1954 -0.0071 0.0016 0.0055 -3.783 0.833 2.95 -1.35 0.297 1.053 -1.262 0.278 0.984 6 H 1 0.9759 -0.0685 0.2073 -0.0738 0.7901 0.6085 -0.2055 -0.6092 0.766 -0.0055 0.0012 0.0043 -2.956 0.647 2.31 -1.055 0.231 0.824 -0.986 0.216 0.77 7 H 1 -0.3614 0.6912 -0.6258 0.7475 -0.1865 -0.6376 0.5574 0.6982 0.4493 -0.0223 0.0072 0.0151 -2.987 0.963 2.024 -1.066 0.344 0.722 -0.997 0.321 0.675 8 C 13 0.0967 0.8013 -0.5904 0.6312 -0.508 -0.5861 0.7695 0.316 0.5549 -0.014 0.0042 0.0099 -7.488 2.222 5.266 -2.672 0.793 1.879 -2.498 0.741 1.757 9 H 1 0.5364 -0.2816 0.7955 0.6762 -0.4206 -0.6049 0.505 0.8624 -0.0352 -0.0126 0.0045 0.0081 -6.746 2.425 4.321 -2.407 0.865 1.542 -2.25 0.809 1.441 10 H 1 -0.3519 0.936 0.0129 0.4731 0.1659 0.8653 0.8077 0.3106 -0.5012 -0.0421 0.0181 0.024 -5.653 2.428 3.225 -2.017 0.867 1.151 -1.886 0.81 1.076 11 C 13 0.6084 0.7935 -0.0163 -0.338 0.2777 0.8993 0.7181 -0.5416 0.4371 -0.0061 -2.0E-4 0.0063 -3.263 -0.106 3.37 -1.164 -0.038 1.202 -1.089 -0.035 1.124 12 H 1 0.0428 0.4065 0.9127 0.338 0.8537 -0.3961 0.9402 -0.3254 0.1008 -0.005 5.0E-4 0.0045 -2.685 0.279 2.406 -0.958 0.1 0.859 -0.896 0.093 0.803 13 H 1 -0.4777 0.8698 -0.1237 -0.277 -0.0155 0.9607 0.8337 0.4932 0.2483 -0.0049 0.0011 0.0038 -2.631 0.579 2.051 -0.939 0.207 0.732 -0.878 0.193 0.684 14 H 1 0.6813 -0.6736 -0.2865 -0.1246 -0.4924 0.8614 0.7213 0.5512 0.4194 -0.8175 0.3932 0.4243 -109.707 52.765 56.942 -39.146 18.828 20.318 -36.594 17.601 18.994 15 C 13 0.1025 0.5976 0.7952 -0.355 0.7687 -0.532 0.9292 0.2277 -0.291 -0.2608 -0.2121 0.4728 -34.997 -28.455 63.452 -12.488 -10.154 22.641 -11.674 -9.492 21.165 16 C 13 0.0346 0.869 0.4937 0.9927 -0.0869 0.0833 -0.1153 -0.4872 0.8656 -0.0311 -5.0E-4 0.0316 -16.6 -0.262 16.863 -5.923 -0.094 6.017 -5.537 -0.088 5.625 17 H 1 0.9368 0.3063 -0.169 0.2019 -0.0788 0.9762 -0.2857 0.9487 0.1357 -0.205 0.0997 0.1053 -27.514 13.385 14.13 -9.818 4.776 5.042 -9.178 4.465 4.713 18 C 13 0.6113 0.2801 0.7402 0.7698 -0.4272 -0.4742 0.1834 0.8597 -0.4768 -0.0385 -0.0077 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1 1 1 6 6 1 6 6 6 6 1 1 1 1 1 1 1 1 298.150 1.00000 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 6 6 6 1 1 1 1 6 1 1 6 1 1 1 6 6 1 6 6 6 6 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 12.00000 1.00783 1.00783 12.00000 1.00783 1.00783 1.00783 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 150.14085 691.35651 3054.97317 3273.24271 1.0 0.00225 -0.00143 -0.00227 0.99996 -0.0091 0.00141 0.0091 0.99996 asymmetric 1 0.12528 0.02835 0.02646 2.61043 0.59076 0.55136 689263.1 75.10 115.60 148.44 166.70 276.04 332.67 400.16 428.88 554.65 678.28 724.06 828.23 860.74 988.01 1048.76 1078.67 1107.99 1157.60 1174.09 1178.94 1286.06 1296.83 1322.01 1330.95 1362.91 1367.11 1388.77 1392.18 1421.55 1439.68 1470.84 1475.79 1509.98 1532.58 1555.82 1563.99 1600.20 1616.06 1645.37 1686.21 1696.89 1721.37 1770.81 1773.43 1787.48 1800.01 1821.81 1844.55 1866.83 1892.06 1895.75 1902.73 1911.26 1964.09 2039.55 2080.19 2094.92 2099.61 2114.03 2127.50 2142.58 2156.91 4361.69 4383.38 4411.79 4414.77 4421.82 4424.85 4463.20 4468.07 4480.87 4487.55 4500.30 4504.34 4506.33 4509.81 4516.94 4524.37 4630.79 4694.88 0.262526 0.273052 0.273996 0.226066 -429.094897 -429.084371 -429.083427 -429.131358 171.343 42.274 100.878 0.000 0.000 0.000 0.889 2.981 40.929 0.889 2.981 30.315 169.565 36.312 29.634 1 0.596 1.977 4.732 2 0.600 1.962 3.882 3 0.605 1.947 3.394 4 0.608 1.936 3.168 5 0.634 1.851 2.210 6 0.653 1.793 1.869 7 0.679 1.714 1.545 8 0.691 1.677 1.428 9 0.754 1.501 1.018 10 0.828 1.313 0.734 11 0.859 1.243 0.650 12 0.932 1.084 0.493 13 0.956 1.036 0.453 0.589897e+17 16.770776 38.616139 0.866731e+03 2.937884 6.764729 0.100000e+01 0.000000 0.000000 0.723106e+08 7.859202 18.096482 0.941216e+06 5.973689 13.754928 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0795 -0.5469 -0.3519 0.6552 -69.9986 -71.6644 -68.4469 0.1061 0.7425 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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)|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)|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) 0 1-A -429.3574234 0.737795 0. 0.131016 4.389E-9 6.509E-7 0.2625265 0.273052 C01 [X(C11H18)] -0.1965311 -0.0723262 -0.1503192 0.3214006 -0.1606685 -0.0392384 0.0700465 -0.0398566 -0.0916313 0.000486 0.055532 0.1251352 0.0909206 0.0164797 -0.040208 0.0875236 0.1866067 -0.0190391 -0.0282194 -0.0007065 -0.0041691 -0.0320899 0.0315989 0.0559757 0.0208231 0.0425704 -0.0177166 0.0646376 -0.0313312 0.0760691 0.0304676 -0.0131664 -0.0045701 -0.0581968 -0.0194143 0.0827872 0.0740428 0.0767755 -0.0677133 -0.1780417 0.0587748 -0.0211369 0.0704736 -0.0125489 -0.0065898 -0.0828202 -0.0110464 0.0143307 0.0315999 -0.0380553 -0.0616261 0.0027724 0.0147373 0.0043076 0.0001306 -0.0701664 -0.1503166 -0.0343649 0.0871743 -0.0001169 0.1151688 -0.1514181 -0.032904 -0.0170281 0.0246539 0.0394431 0.0762284 -0.0807724 0.0544011 -0.0306035 -0.0673627 0.0509853 0.2072384 -0.220887 -0.030279 -0.0433792 0.0048925 0.1171776 0.026659 0.0577514 -0.0447246 0.0617519 -0.0137962 -0.0511417 -0.0664234 0.0942698 -0.1021149 0.0737571 -0.0132917 0.0412251 -0.0612497 0.039542 0.0072838 0.18559 0.0488979 0.0334402 0.0118251 0.0018282 0.0086472 -0.0610538 -0.0114639 0.0709544 -0.1027811 -0.0769762 0.0256672 0.0476503 0.0024949 -0.0172769 0.124523 0.0381406 0.0050892 0.0299135 -0.0087597 -0.037979 -0.0027257 -0.0192522 -0.0435702 -0.0843417 -0.0477435 -0.1340326 -0.0029482 -0.091248 0.0168281 -0.0366414 -0.2242294 -0.0016986 0.0399508 -0.0029859 0.0424007 -0.0575969 0.0342648 0.040217 -0.5943276 0.3619151 0.0301881 -0.2023915 0.0189124 -0.0192554 -0.2790109 0.0231297 -0.1200533 0.2427995 -0.0088615 0.0784769 -0.0570947 0.1521135 0.1970641 0.0183899 -0.0202363 0.0472892 -0.0115815 -0.0740971 0.0188113 0.0197719 0.0702585 -0.1086902 -0.0274763 0.1948743 0.2067467 -0.0832575 -0.1652019 -0.1820452 -0.047433 -0.1712971 -0.1605254 0.1804152 -0.1469725 -0.0904681 -0.0260668 0.1158043 -0.0139 -0.0302859 -0.0493733 0.0829297 -0.018411 0.0870105 0.0525735 -0.0051675 0.1363763 -0.0322343 -0.0138999 0.0808158 0.1009645 -0.1559466 0.2322492 0.0766618 -0.0491006 0.1620967 0.0752722 0.0625 -0.0797373 0.1466915 0.0332423 -0.0983859 -0.0816497 -0.05037 0.0736176 0.0348347 -0.0485491 0.0115549 0.0312211 0.0465422 -0.0912181 -0.0522213 -0.0664664 0.0116705 0.0704194 -0.0240138 0.0905172 0.0401893 0.05543 -0.0216051 0.0073834 -0.0265521 -0.025025 0.0433822 0.0419115 0.079267 -0.0880132 -0.065497 -0.0212481 -0.0239802 0.1046728 0.0066391 -0.0152828 -0.0266267 0.0424005 0.0376922 0.0768451 -0.091779 -0.032901 -0.0228077 -0.2118972 -0.0678791 0.0195598 -0.0239847 0.0349127 0.0214094 -0.0185192 -0.0631202 0.0228558 0.0287844 0.0652743 -0.0368032 -0.0141568 -0.122498 -0.0556705 0.0525461 -0.0285709 0.1168006 -0.085716 0.00609 -0.0385559 -0.0027256 -0.0556132 -0.0787571 0.0134482 0.0655937 0.0500368 -0.0847201 -0.0242089 0.1438625 -0.029082 -0.0601235 135.9420458|-38.9183535|158.7186028|-18.0483306|26.4865798|113.0773127 -0.000000015 -0.000000161 -0.000000389 0.000000032 -0.000000333 0.000001154 -0.000000300 -0.000000429 0.000000472 -0.000000718 -0.000000652 -0.000000793 -0.000000092 0.000000089 -0.000000717 -0.000000802 -0.000000989 0.000000624 -0.000000174 -0.000000316 0.000000637 0.000000532 0.000000474 0.000000734 0.000000759 0.000000653 0.000000719 0.000000711 0.000000721 0.000000382 -0.000000362 -0.000000494 0.000000864 -0.000000027 -0.000000330 0.000001367 -0.000000661 -0.000001018 0.000001156 0.000000197 -0.000000161 0.000001693 -0.000000525 -0.000000579 -0.000000963 -0.000000046 -0.000000016 0.000000326 -0.000000722 -0.000000735 -0.000000308 0.000000009 0.000000042 -0.000000157 0.000000010 0.000000321 -0.000000838 0.000000338 0.000000724 -0.000001183 0.000000250 0.000000441 -0.000000118 -0.000000370 -0.000000418 0.000000194 0.000000400 0.000000402 0.000000356 -0.000000385 -0.000000166 -0.000001343 0.000000226 0.000000384 -0.000001193 0.000000268 0.000000670 -0.000001563 0.000000849 0.000001146 -0.000001051 -0.000000037 0.000000010 -0.000000271 0.000000657 0.000000721 0.000000210 132.1177 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27;28;29/rA:29nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1144,-.1562,-.4274;-4.1097,-1.5261,.1011;-2.8464,-1.5023,-.8076;-1.9319,.4828,-1.3031;-1.1488,-.3528,.0638;-3.1107,-1.5415,-1.8757;-2.2081,-2.3738,-.5964;-3.5835,-.7934,1.3512;-4.3682,-.5785,2.093;-2.7472,-1.3059,1.8501;-5.1412,-.4813,-.3953;-6.0699,-.5335,.2019;-5.4243,-.6219,-1.4503;-4.5224,-2.5365,.2451;-3.1616,.4048,.5123;-4.3504,.8278,-.1908;-4.1718,1.417,-1.0999;-5.4344,2.1003,.8721;-4.387,3.1972,1.118;-5.1084,3.9793,2.218;-6.4722,3.4275,1.8731;-6.1257,2.1118,.028;-5.5879,1.3368,1.6379;-4.2553,3.7948,.2019;-3.404,2.7737,1.3849;-5.0075,5.0752,2.1746;-4.7832,3.6519,3.2173;-7.0544,3.9976,1.1395;-7.0956,2.9801,2.6555; Gaussian 16 GINC-N7017 ZW519 ABO_C-TS ES64L-G16RevA.03 81 C1[X(C11H18)] 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 0 132.1177 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27;28;29/rA:29nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1145,-.1562,-.4274;-4.1097,-1.5261,.1011;-2.8464,-1.5023,-.8075;-1.9319,.4828,-1.3031;-1.1488,-.3528,.0638;-3.1107,-1.5415,-1.8757;-2.2081,-2.3738,-.5964;-3.5835,-.7934,1.3512;-4.3682,-.5785,2.093;-2.7472,-1.3059,1.8501;-5.1412,-.4813,-.3953;-6.0699,-.5335,.2019;-5.4243,-.6219,-1.4503;-4.5224,-2.5365,.2451;-3.1616,.4048,.5123;-4.3504,.8278,-.1908;-4.1718,1.417,-1.0999;-5.4344,2.1003,.8721;-4.387,3.1972,1.118;-5.1084,3.9793,2.218;-6.4722,3.4275,1.8731;-6.1257,2.1118,.028;-5.5879,1.3368,1.6379;-4.2553,3.7948,.2019;-3.404,2.7737,1.3849;-5.0075,5.0752,2.1746;-4.7832,3.6519,3.2173;-7.0544,3.9976,1.1395;-7.0956,2.9801,2.6555; ABO_C-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 12 12 12 1 1 1 1 12 1 1 12 1 1 1 12 12 1 12 12 12 12 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 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 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /u/local/apps/gaussian/16_sse4/l101.exe) Structure from the checkpoint file: "ABO_C-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 1 1 1 1 2 2 2 2 3 3 8 8 8 11 11 11 15 16 16 18 18 18 19 19 19 20 20 20 21 21 3 4 5 15 3 8 11 14 6 7 9 10 15 12 13 16 16 17 18 19 22 23 20 24 25 21 26 27 28 29 1.5787 1.0993 1.1011 1.5147 1.5563 1.5415 1.5499 1.101 1.1011 1.1006 1.101 1.1005 1.5223 1.1054 1.1013 1.543 1.4445 1.098 1.981 1.5364 1.0911 1.0921 1.5304 1.1017 1.1031 1.5111 1.1014 1.1007 1.0964 1.0958 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 1 1 8 11 11 11 15 15 17 16 16 16 19 19 22 18 18 18 20 20 24 19 19 19 21 21 26 20 20 28 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 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 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 8 16 16 15 17 18 17 18 18 19 22 23 22 23 23 20 24 25 24 25 25 21 26 27 26 27 27 28 29 29 112.3863 111.2108 98.318 108.2703 113.1828 113.3076 100.9025 110.0552 113.247 99.5852 117.2654 114.2734 104.4058 112.0409 111.1051 111.7753 110.28 107.2852 113.3204 113.9394 91.2525 109.0883 114.5305 113.9375 110.7468 113.0711 100.8561 107.1926 113.5198 111.5308 104.0007 112.0494 105.7008 103.7631 115.4029 109.6104 115.2342 112.1633 100.864 99.8708 86.4699 90.2331 123.2427 118.8583 117.4347 99.1247 109.6153 111.8505 112.1338 116.2505 107.6303 94.2839 115.9138 111.1794 115.9101 111.42 107.7457 116.2409 119.9667 112.8237 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 2 2 12 12 12 13 13 13 1 1 1 8 8 8 11 11 11 15 15 15 17 17 17 16 16 16 22 22 22 23 23 23 18 18 18 24 24 24 25 25 25 19 19 26 26 27 27 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 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 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 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 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 15 17 18 15 17 18 15 17 18 11 17 18 11 17 18 19 22 23 19 22 23 19 22 23 20 24 25 20 24 25 20 24 25 21 26 27 21 26 27 21 26 27 28 29 28 29 28 29 -125.0245 -3.8797 116.1114 113.4054 -125.4498 -5.4587 -5.6512 115.4936 -124.5152 43.0176 -70.6792 161.7893 48.0924 -74.4421 171.861 -32.081 -153.402 87.3419 72.4461 -48.8749 -168.131 -158.2734 80.4056 -38.8505 172.5101 -61.9674 55.0166 59.7607 -174.7168 -57.7327 -64.0227 61.4998 178.4839 176.3419 56.0167 -63.1833 -78.2408 161.434 42.234 47.6193 -72.7058 168.0941 -62.4652 55.6981 -178.9033 -60.7401 54.5205 172.6837 -7.4468 119.5825 -127.4193 111.0324 -121.9383 -8.9401 -127.7521 -0.7228 112.2754 81.6051 -45.5298 -160.173 -31.0384 -158.1733 87.1835 171.8754 -64.9805 52.4948 57.1771 -179.6787 -62.2035 -65.9781 57.166 174.6413 -166.2162 76.2448 -43.0517 101.5301 -16.0088 -135.3054 -70.4423 172.0188 52.7223 -20.1519 -141.7234 94.795 95.4672 -26.1044 -149.586 -140.1195 98.3089 -25.1727 -90.1336 128.2915 31.4409 -110.134 155.1221 13.5472 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.47036 0.00106 0.00184 0.00360 0.00604 0.01023 0.01681 0.01976 0.02074 0.02299 0.02666 0.03013 0.03083 0.03166 0.03885 0.03929 0.04014 0.04052 0.04086 0.04308 0.04403 0.04424 0.04509 0.04570 0.04931 0.05169 0.05484 0.05583 0.05644 0.05760 0.05777 0.05820 0.05983 0.06193 0.06234 0.06867 0.07044 0.07253 0.07480 0.08416 0.08704 0.09575 0.09959 0.10423 0.11130 0.11605 0.13368 0.16450 0.17269 0.17797 0.19670 0.20064 0.21176 0.22205 0.22404 0.23301 0.23962 0.26454 0.28090 0.28819 0.31286 0.32887 0.33208 0.33704 0.33748 0.33830 0.33879 0.33968 0.34023 0.34058 0.34135 0.34222 0.34378 0.34470 0.34583 0.34961 0.35385 0.35501 0.36099 0.36229 0.40406 R19 A52 A46 A55 R23 1 -0.48132 0.45850 0.41337 -0.18458 0.17765 D77 A48 R17 A53 D81 Angle between quadratic step and forces= 75.00 degrees. 1 2 0.00000518 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 2.98323 2.07733 2.08082 2.86242 2.94103 2.91301 2.92882 2.08051 2.08070 2.07990 2.08053 2.07967 2.87672 2.08890 2.08121 2.91579 2.72962 2.07483 3.74346 2.90346 2.06191 2.06385 2.89209 2.08184 2.08457 2.85563 2.08133 2.07994 2.07194 2.07085 1.96151 1.94099 1.71597 1.88967 1.97541 1.97759 1.76108 1.92083 1.97653 1.73809 2.04667 1.99445 1.82222 1.95548 1.93915 1.95085 1.92475 1.87248 1.97781 1.98862 1.59266 1.90395 1.99893 1.98859 1.93290 1.97346 1.76027 1.87086 1.98129 1.94658 1.81515 1.95563 1.84483 1.81101 2.01416 1.91306 2.01122 1.95762 1.76041 1.74307 1.50919 1.57486 2.15099 2.07447 2.04962 1.73005 1.91315 1.95216 1.95710 2.02895 1.87850 1.64556 2.02308 1.94045 2.02301 1.94465 1.88052 2.02879 2.09381 1.96915 -2.18209 -0.06771 2.02653 1.97930 -2.18951 -0.09527 -0.09863 2.01574 -2.17320 0.75080 -1.23358 2.82376 0.83937 -1.29926 2.99954 -0.55992 -2.67737 1.52440 1.26442 -0.85303 -2.93444 -2.76239 1.40334 -0.67807 3.01087 -1.08154 0.96022 1.04302 -3.04938 -1.00763 -1.11741 1.07337 3.11513 3.07775 0.97768 -1.10276 -1.36556 2.81755 0.73712 0.83111 -1.26896 2.93380 -1.09022 0.97211 -3.12245 -1.06011 0.95156 3.01390 -0.12997 2.08711 -2.22389 1.93788 -2.12822 -0.15603 -2.22970 -0.01262 1.95958 1.42428 -0.79465 -2.79555 -0.54172 -2.76065 1.52164 2.99979 -1.13412 0.91621 0.99793 -3.13599 -1.08566 -1.15154 0.99773 3.04807 -2.90102 1.33072 -0.75139 1.77203 -0.27941 -2.36152 -1.22945 3.00229 0.92018 -0.35172 -2.47354 1.65448 1.66622 -0.45561 -2.61077 -2.44555 1.71581 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0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -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 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 2.98323 2.07733 2.08082 2.86242 2.94103 2.91301 2.92882 2.08051 2.08070 2.07990 2.08053 2.07967 2.87672 2.08890 2.08121 2.91579 2.72962 2.07483 3.74347 2.90346 2.06191 2.06385 2.89209 2.08184 2.08457 2.85563 2.08133 2.07994 2.07194 2.07085 1.96151 1.94100 1.71597 1.88967 1.97541 1.97759 1.76108 1.92083 1.97653 1.73809 2.04667 1.99445 1.82223 1.95548 1.93915 1.95085 1.92475 1.87248 1.97781 1.98862 1.59266 1.90395 1.99894 1.98859 1.93290 1.97346 1.76027 1.87086 1.98130 1.94658 1.81516 1.95563 1.84483 1.81101 2.01416 1.91306 2.01122 1.95762 1.76041 1.74307 1.50918 1.57486 2.15099 2.07447 2.04962 1.73005 1.91315 1.95216 1.95711 2.02895 1.87850 1.64557 2.02308 1.94045 2.02301 1.94465 1.88052 2.02879 2.09381 1.96915 -2.18209 -0.06771 2.02653 1.97930 -2.18951 -0.09527 -0.09863 2.01574 -2.17320 0.75080 -1.23359 2.82376 0.83937 -1.29926 2.99954 -0.55992 -2.67737 1.52440 1.26442 -0.85303 -2.93444 -2.76239 1.40334 -0.67807 3.01087 -1.08153 0.96022 1.04302 -3.04938 -1.00763 -1.11741 1.07337 3.11513 3.07774 0.97767 -1.10276 -1.36556 2.81755 0.73712 0.83111 -1.26896 2.93380 -1.09022 0.97212 -3.12245 -1.06011 0.95156 3.01390 -0.12997 2.08711 -2.22388 1.93788 -2.12822 -0.15603 -2.22969 -0.01261 1.95958 1.42428 -0.79464 -2.79555 -0.54173 -2.76065 1.52164 2.99978 -1.13413 0.91620 0.99792 -3.13599 -1.08566 -1.15154 0.99773 3.04806 -2.90103 1.33072 -0.75140 1.77203 -0.27941 -2.36153 -1.22946 3.00229 0.92017 -0.35171 -2.47353 1.65449 1.66622 -0.45560 -2.61076 -2.44554 1.71582 -0.43934 -1.57313 2.23910 0.54874 -1.92221 2.70739 0.23644 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000031 0.000005 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -5.327027e-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 1 1 1 1 2 2 2 2 3 3 8 8 8 11 11 11 15 16 16 18 18 18 19 19 19 20 20 20 21 21 3 4 5 15 3 8 11 14 6 7 9 10 15 12 13 16 16 17 18 19 22 23 20 24 25 21 26 27 28 29 1.5787 1.0993 1.1011 1.5147 1.5563 1.5415 1.5499 1.101 1.1011 1.1006 1.101 1.1005 1.5223 1.1054 1.1013 1.543 1.4445 1.098 1.981 1.5364 1.0911 1.0921 1.5304 1.1017 1.1031 1.5111 1.1014 1.1007 1.0964 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 1 1 8 11 11 11 15 15 17 16 16 16 19 19 22 18 18 18 20 20 24 19 19 19 21 21 26 20 20 28 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 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 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 8 16 16 15 17 18 17 18 18 19 22 23 22 23 23 20 24 25 24 25 25 21 26 27 26 27 27 28 29 29 112.3863 111.2108 98.318 108.2703 113.1828 113.3076 100.9025 110.0552 113.247 99.5852 117.2654 114.2734 104.4058 112.0409 111.1051 111.7753 110.28 107.2852 113.3204 113.9394 91.2525 109.0883 114.5305 113.9375 110.7468 113.0711 100.8561 107.1926 113.5198 111.5308 104.0007 112.0494 105.7008 103.7631 115.4029 109.6104 115.2342 112.1633 100.864 99.8708 86.4699 90.2331 123.2427 118.8583 117.4347 99.1247 109.6153 111.8505 112.1338 116.2505 107.6303 94.2839 115.9138 111.1794 115.9101 111.42 107.7457 116.2409 119.9667 112.8237 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 2 2 12 12 12 13 13 13 1 1 1 8 8 8 11 11 11 15 15 15 17 17 17 16 16 16 22 22 22 23 23 23 18 18 18 24 24 24 25 25 25 19 19 26 26 27 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 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 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 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 2 6 7 2 6 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-26.1044 -149.586 -140.1195 98.3089 -25.1727 -90.1336 128.2915 31.4409 -110.134 155.1221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 255 A 244 A 244 401 255 42 42 633.3513100540 29 29 29 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 -0.0225278609 0.000000 2.477259 0.000000 1.578657 1.556328 0.000000 1.099277 3.278714 2.241073 0.000000 1.101121 3.185115 2.227656 1.783206 0.000000 2.238097 2.214923 1.101062 2.411501 3.003975 0.000000 2.225948 2.195677 1.100634 2.955609 2.375371 1.773102 0.000000 2.393222 1.541496 2.388698 3.376590 2.789175 3.345988 2.860459 0.000000 3.407338 2.220821 3.403250 4.312160 3.812236 4.273002 3.888619 1.100969 0.000000 2.628556 2.228019 2.666791 3.715729 2.579582 3.750939 2.723344 1.100514 1.793246 0.000000 3.044328 1.549865 2.545305 3.471738 4.020797 2.727328 3.496397 2.360918 2.607391 3.384307 0.000000 4.022925 2.199491 3.514053 4.518927 4.926372 3.753549 4.351669 2.751401 2.544347 3.788624 1.105398 0.000000 3.495473 2.225488 2.798928 3.665898 4.543694 2.525722 3.760593 3.356504 3.697565 4.304425 1.101330 1.776099 0.000000 3.452032 1.100959 2.233126 4.268954 4.022816 2.735101 2.467911 2.267878 2.696662 2.691131 2.239892 2.531527 2.711803 0.000000 1.514726 2.190020 2.340602 2.194036 2.196981 3.081102 3.139878 1.522297 2.218378 2.210882 2.351101 3.071606 3.166338 3.251862 0.000000 2.454298 2.384040 2.841030 2.684219 3.421827 3.160504 3.873421 2.365148 2.682085 3.359798 1.542970 2.227993 2.200225 3.396765 1.444453 0.000000 2.675824 3.179330 3.219426 2.435403 3.691231 3.237394 4.298795 3.352553 3.770266 4.259858 2.244935 3.016957 2.418415 4.190781 2.155033 1.097950 0.000000 4.219302 3.936947 4.743143 4.428867 5.003754 5.119775 5.708077 3.468215 3.131001 4.447419 2.890786 2.790992 3.578219 4.767029 2.858240 1.980956 2.439172 0.000000 4.335646 4.839394 5.307158 4.388226 4.919320 5.748533 6.222673 4.077315 3.899575 4.847920 4.048421 4.193921 4.717730 5.801315 3.108953 2.707097 2.851997 1.536446 0.000000 5.750166 5.982299 6.657220 5.891797 6.251904 7.157390 7.529533 5.084825 4.619247 5.800320 5.169868 5.035341 5.892992 6.833143 4.413200 4.038495 4.295425 2.334240 1.530429 0.000000 6.093066 5.767103 6.680972 6.274816 6.775201 7.074164 7.611541 5.141317 4.530312 6.023414 4.711257 4.317908 5.342336 6.482426 4.684918 3.939623 4.262883 1.959749 2.229629 1.511135 0.000000 4.630526 4.159789 4.951156 4.691865 5.553899 5.104985 5.988130 4.080887 3.819770 5.139580 2.805802 2.651584 3.185962 4.921847 3.454609 2.201942 2.360658 1.091116 2.321467 3.052671 2.292459 0.000000 4.308025 3.569684 4.642862 4.769090 5.003807 5.173558 5.493889 2.938944 2.315869 3.885672 2.763822 2.406703 3.660584 4.251772 2.832340 2.265956 3.083295 1.092141 2.274470 2.747617 2.282214 1.865847 0.000000 4.537596 5.323799 5.573429 4.316520 5.183844 5.839723 6.548221 4.777395 4.765979 5.568464 4.407511 4.693258 4.858307 6.337086 3.575533 2.994422 2.712055 2.170433 1.101662 2.196897 2.800379 2.522142 3.143118 0.000000 3.678569 4.542509 4.837563 3.826254 4.075107 5.416493 5.643780 3.571824 3.559329 4.158256 4.096600 4.409560 4.863134 5.545164 2.536125 2.676820 2.933258 2.199801 1.103109 2.247767 3.174863 3.112424 2.626437 1.779507 0.000000 6.519816 6.977272 7.538376 6.530188 6.986322 7.986438 8.426275 6.094793 5.690365 6.777363 6.123470 6.039676 6.765373 7.867448 5.289910 4.905907 4.980214 3.275527 2.242442 1.101390 2.225106 3.826230 3.821077 2.469137 2.914059 0.000000 5.908273 6.080717 6.820259 6.213401 6.260291 7.463678 7.581789 4.968114 4.396886 5.531161 5.501078 5.316484 6.360985 6.870071 4.526575 4.447266 4.899585 2.886408 2.184221 1.100655 2.170209 3.787537 2.915738 3.064553 2.455853 1.778616 0.000000 6.641758 6.345148 7.193580 6.675332 7.413513 7.438127 8.191116 5.919958 5.391300 6.869106 5.106524 4.730685 5.541115 7.064420 5.334381 4.373747 4.470297 2.509178 2.785024 2.225040 1.096423 2.377844 3.078813 2.958913 3.857965 2.534274 3.097596 0.000000 6.644716 5.978794 7.080960 6.969194 7.293117 7.540236 7.945170 5.317440 4.518741 6.158483 5.010801 4.406515 5.711813 6.547081 5.167326 4.502230 5.009391 2.591135 3.122049 2.266875 1.095849 2.932218 2.451362 3.840629 3.909577 2.996769 2.472589 1.826241 0.000000 C11H18 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 0 132.1177 AuxInfo=1/0/N:1;2;3;8;11;15;16;18;19;20;21;4;5;6;7;9;10;12;13;14;17;22;23;24;25;26;27;28;29/rA:29nC0C0C0H0H0H0H0C0H0H0C0H0H0H0C0C0H0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.1418,1.4413,-.3157;2.2483,-.9246,.4112;3.0892,.1787,-.2944;2.0025,1.8431,-1.3294;2.5364,2.2463,.3236;3.3947,-.1258,-1.3075;4.0078,.3821,.2768;1.4111,-.0738,1.3867;.6339,-.6507,1.9114;2.0111,.4776,2.1264;1.1222,-1.4191,-.5318;.5584,-2.2486,-.0671;1.4993,-1.7841,-1.5001;2.8627,-1.7294,.8434;.8945,.7887,.2437;.2937,-.128,-.6971;.2061,.2471,-1.7253;-1.6054,-.4976,-.2715;-2.164,.9335,-.2951;-3.5153,.6777,.3763;-3.5082,-.8047,.0831;-1.6032,-1.1533,-1.1436;-1.3107,-.9327,.6859;-2.2758,1.2697,-1.3382;-1.4926,1.6448,.2151;-4.3687,1.2443,-.0284;-3.4653,.8737,1.4582;-3.9643,-1.1135,-.8649;-3.6809,-1.5235,.892; 2.6104349 0.5907552 0.5513619 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= 255 255 255 255 255 MxSgAt= 29 MxSgA2= 29. 1 open 1 1 1 -429.357423388760 -429.357423389 1 0.7378 4.239917050323e+02 -2.257940557279e+03 7.712626466652e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3221225472 LenX= 3221089397 LenY= 3221023931 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. 0.7378 Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8720 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=1799885379. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3221225472 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.89D-14 1.11D-09 XBig12= 1.81D+02 5.98D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.89D-14 1.11D-09 XBig12= 1.23D+01 6.09D-01. 87 vectors produced by pass 2 Test12= 1.89D-14 1.11D-09 XBig12= 3.98D-01 9.97D-02. 87 vectors produced by pass 3 Test12= 1.89D-14 1.11D-09 XBig12= 6.73D-03 1.05D-02. 87 vectors produced by pass 4 Test12= 1.89D-14 1.11D-09 XBig12= 6.22D-05 6.42D-04. 87 vectors produced by pass 5 Test12= 1.89D-14 1.11D-09 XBig12= 5.21D-07 5.70D-05. 87 vectors produced by pass 6 Test12= 1.89D-14 1.11D-09 XBig12= 4.38D-09 5.94D-06. 39 vectors produced by pass 7 Test12= 1.89D-14 1.11D-09 XBig12= 3.34D-11 4.58D-07. 4 vectors produced by pass 8 Test12= 1.89D-14 1.11D-09 XBig12= 2.49D-13 3.46D-08. 3 vectors produced by pass 9 Test12= 1.89D-14 1.11D-09 XBig12= 1.75D-15 2.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 655 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.442 14.343 109.282 0.044 0.721 101.014 172.911 16.172 124.882 -0.688 1.203 120.677 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 C C C H H H H C H H C H H H C C H C C C C 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 1 1 1 1 1 1 1 1 0.02587 -0.04522 -0.04913 -0.00033 -0.00139 0.00033 -0.00099 0.00196 -0.00181 -0.00110 -0.05947 0.00566 0.00181 -0.00049 -0.33419 0.21751 -0.00434 0.01053 0.08200 -0.02913 0.25800 0.01891 0.01378 -0.00083 -0.00002 0.00322 0.00044 -0.00627 -0.00567 14.54186 -25.41984 -27.61806 -0.74495 -3.10424 0.72871 -2.22115 1.10018 -4.04056 -2.45610 -33.42631 12.65473 4.03428 -1.09826 -187.84603 122.26373 -9.69237 5.91835 46.09274 -16.37361 145.02160 42.27034 30.79665 -1.85651 -0.05507 7.19727 0.97844 -14.01055 -12.66660 5.18890 -9.07043 -9.85481 -0.26582 -1.10767 0.26002 -0.79256 0.39257 -1.44177 -0.87640 -11.92734 4.51552 1.43953 -0.39189 -67.02814 43.62674 -3.45848 2.11181 16.44704 -5.84251 51.74731 15.08311 10.98901 -0.66245 -0.01965 2.56817 0.34913 -4.99931 -4.51976 4.85064 -8.47915 -9.21239 -0.24849 -1.03546 0.24307 -0.74090 0.36698 -1.34779 -0.81927 -11.14982 4.22116 1.34569 -0.36634 -62.65869 40.78279 -3.23303 1.97415 15.37488 -5.46165 48.37400 14.09987 10.27266 -0.61926 -0.01837 2.40075 0.32637 -4.67342 -4.22512 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 -0.007612 0.008708 -0.015188 0.000508 -0.008021 0.002128 -0.005087 0.005790 0.007373 0.000505 0.014512 0.000970 0.004036 0.001631 -0.152595 0.378834 -0.000102 -0.167286 -0.017375 -0.005007 0.557043 0.009357 0.008592 -0.003511 -0.018540 -0.003674 -0.005583 0.006073 -0.004548 0.009265 -0.011816 -0.010402 0.003905 -0.000370 0.001278 0.002337 -0.003035 -0.006951 0.005824 -0.034090 -0.002014 0.000028 -0.002794 -0.146729 -0.193939 -0.015995 0.076149 0.029699 0.007457 -0.292518 -0.005439 -0.003934 0.003395 0.011497 0.007492 0.005447 -0.031525 -0.003336 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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)|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) 0 1-A -429.3574234 0.737795 0. 0.131016 1.504E-9 6.507E-7 0.2625265 0.273052 -0.9038276,0.2754054,0.6284222,-0.6346974,-0.0051543,-0.8850986 C01 [X(C11H18)] -0.1965317 -0.0723258 -0.1503187 0.3214006 -0.1606686 -0.0392384 0.0700465 -0.0398567 -0.0916313 0.0004861 0.055532 0.1251351 0.0909207 0.0164798 -0.0402081 0.0875237 0.1866066 -0.0190392 -0.0282195 -0.0007065 -0.0041691 -0.0320901 0.0315989 0.0559758 0.0208232 0.0425702 -0.0177166 0.0646377 -0.0313312 0.076069 0.0304676 -0.0131663 -0.0045701 -0.0581968 -0.0194142 0.0827872 0.0740428 0.0767754 -0.0677132 -0.1780416 0.0587748 -0.0211369 0.0704736 -0.0125489 -0.0065898 -0.0828202 -0.0110464 0.0143307 0.0315999 -0.0380553 -0.0616261 0.0027724 0.0147373 0.0043076 0.0001306 -0.0701664 -0.1503166 -0.0343648 0.0871742 -0.0001169 0.1151688 -0.1514181 -0.032904 -0.0170281 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