Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.6405,-1.5764,-.2309;-.2038,-2.3734,-1.0206;.018,-.3449,.035;.914,-2.2257,.9764;1.8816,-1.2409,-.9558;2.3578,-2.0417,-1.2022;1.4309,-.1986,-2.2398;3.0659,-.4323,1.757;1.048,.3837,-2.9368;-.2426,1.0343,-2.4346;-2.6848,.7985,1.2743;-3.4743,.9673,1.7947;.8965,-.1773,-3.7;-2.0184,.411,1.8967;3.0725,.273,1.1039;2.7841,-.1684,.2839;-2.6573,-.4039,-1.2603;-2.7783,-.1105,-.3359;-2.1152,-1.1996,-1.2048;-.7485,-.0472,2.9155;-.091,.6336,2.6957;-.3886,-.859,2.5461;-.9298,2.6513,.0687;-.1274,2.4462,.5895;-1.6475,2.204,.5548;-1.1218,1.4439,-2.1125;-1.7556,.6785,-1.8428;-.9604,1.9915,-1.2357;1.0886,1.9182,1.8695;1.8231,1.3502,1.5326;1.502,2.6155,2.3819; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1122.0573576685 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.015e-02 Time for diagonalization 0.020 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.6405,-1.5764,-.2309;-.2038,-2.3734,-1.0206;.018,-.3449,.035;.914,-2.2257,.9764;1.8816,-1.2409,-.9558;2.3578,-2.0417,-1.2022;1.4309,-.1986,-2.2398;3.0659,-.4323,1.757;1.048,.3837,-2.9368;-.2426,1.0343,-2.4346;-2.6848,.7985,1.2743;-3.4743,.9673,1.7947;.8965,-.1773,-3.7;-2.0184,.411,1.8967;3.0725,.273,1.1039;2.7841,-.1684,.2839;-2.6573,-.4039,-1.2603;-2.7783,-.1105,-.3359;-2.1152,-1.1996,-1.2048;-.7485,-.0472,2.9155;-.091,.6336,2.6957;-.3886,-.859,2.5461;-.9298,2.6513,.0687;-.1274,2.4462,.5895;-1.6475,2.204,.5548;-1.1218,1.4439,-2.1125;-1.7556,.6785,-1.8428;-.9604,1.9915,-1.2357;1.0886,1.9182,1.8695;1.8231,1.3502,1.5326;1.502,2.6155,2.3819; -1010.56364637 1122.05735767 -2132.62100404 -3637.54100830 1504.92000426 -2014.91792470 1004.35427832 2.00618245 61.000039646688 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-10.9643 -10.7451 -10.6452 -10.6276 -10.4701 -10.3863 -10.2977 -10.1314 -10.0621 2.3587 3.1706 3.2739 3.8456 4.4599 4.5154 4.7874 5.4230 6.8059 6.9135 7.1654 7.4905 7.8282 8.2395 8.4261 8.8859 9.1938 9.3405 9.5179 9.7402 10.0738 10.9484 12.9034 13.5741 13.9672 15.6826 20.4422 21.1549 22.3976 22.5062 22.9917 23.4306 23.4977 23.6114 23.8238 24.2294 24.3397 24.7914 25.2572 25.6033 25.9158 26.0652 26.2696 26.4284 26.6856 27.2033 27.5933 27.8042 28.0770 28.2892 28.8855 29.0990 29.5314 29.6781 29.7798 30.5845 30.8399 31.1134 31.4022 31.6248 31.9488 32.2224 32.3466 32.5148 32.8031 33.0015 33.2054 33.4170 33.9702 34.1200 34.6585 35.0562 35.5816 35.9390 36.2959 36.4803 37.2468 37.3698 37.7196 38.0648 38.3452 38.5355 38.8196 39.7251 40.0311 40.2197 41.1442 41.4753 45.7428 46.1314 46.3901 46.6997 46.7236 46.7995 47.4972 47.5980 47.7485 47.8175 47.9171 47.9656 48.0402 48.0914 48.1210 48.2234 48.2749 48.3794 48.4463 48.5177 48.6663 48.8222 48.9053 49.1079 49.4096 49.6998 49.8140 50.2436 50.2696 50.8607 51.1425 51.4522 51.8940 53.2653 53.4827 53.6024 53.9846 54.2707 54.5192 55.0223 56.8453 57.4153 62.3486 66.3163 66.8320 67.1797 67.4752 67.9206 68.0845 68.4359 69.3277 69.4413 69.6476 71.5750 72.5532 72.7429 73.1336 73.3553 73.7817 73.9850 74.7988 74.8848 75.1034 77.8237 78.3988 83.9328 88.9559 89.1967 89.5224 270.7313 686.4295 689.7291 690.5476 692.9532 693.4309 694.5718 695.1531 695.5477 698.3647 891.1387 892.0467 900.6688 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.695023 -0.398570 -0.427112 -0.396533 -0.769632 0.440186 0.489061 0.430143 -0.868235 0.499488 -0.882209 0.433632 0.433001 0.469333 -0.857408 0.473547 -0.870688 0.463976 0.462577 -0.868208 0.449161 0.451846 -0.892741 0.466392 0.452380 -0.892614 0.489867 0.499990 -0.879125 0.472157 0.431316 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.3050 9.3986 9.4271 9.3965 8.7696 0.5598 0.5109 0.5699 8.8682 0.5005 8.8822 0.5664 0.5670 0.5307 8.8574 0.5265 8.8707 0.5360 0.5374 8.8682 0.5508 0.5482 8.8927 0.5336 0.5476 8.8926 0.5101 0.5000 8.8791 0.5278 0.5687 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6950 -0.3986 -0.4271 -0.3965 -0.7696 0.4402 0.4891 0.4301 -0.8682 0.4995 -0.8822 0.4336 0.4330 0.4693 -0.8574 0.4735 -0.8707 0.4640 0.4626 -0.8682 0.4492 0.4518 -0.8927 0.4664 0.4524 -0.8926 0.4899 0.5000 -0.8791 0.4722 0.4313 3.6800 1.0134 0.9683 1.0119 1.8691 0.7858 0.7830 0.7985 1.6916 0.7801 1.6843 0.7939 0.7942 0.8073 1.6966 0.7934 1.7081 0.8044 0.7892 1.6889 0.8163 0.7928 1.6810 0.8038 0.8141 1.6925 0.7898 0.7752 1.6869 0.8032 0.7952 3.6800 1.0134 0.9683 1.0119 1.8691 0.7858 0.7830 0.7985 1.6916 0.7801 1.6843 0.7939 0.7942 0.8073 1.6966 0.7934 1.7081 0.8044 0.7892 1.6889 0.8163 0.7928 1.6810 0.8038 0.8141 1.6925 0.7898 0.7752 1.6869 0.8032 0.7952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9332 0.8797 0.9457 0.7902 0.7764 0.1481 0.1105 0.6284 0.7929 0.2187 0.7922 0.5559 0.7914 0.6229 0.1172 0.1157 0.1791 0.6795 0.1674 0.6829 0.7376 0.2368 0.7063 0.7591 0.1067 0.6809 0.6966 0.2528 0.1190 0.5489 0.5197 0.6308 0.7928 0 1 0 2 0 3 0 4 4 5 4 6 4 15 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 17 10 24 13 19 14 15 14 29 16 17 16 18 16 26 19 20 19 21 20 28 22 23 22 24 22 27 23 28 25 26 25 27 28 29 28 30 -0.013875438 -1010.464355349546 -2.93363 3.33476 0.40113 14.98451 -14.69873 0.28578 1.98536 -1.70080 0.28456 0.56881 1.44581 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.644,-1.5842,-.229;-.2053,-2.3732,-1.0191;.0233,-.3605,.0524;.9249,-2.2444,.9697;1.8827,-1.245,-.956;2.3616,-2.0394,-1.2082;1.4313,-.1931,-2.2387;3.063,-.4315,1.7538;1.0478,.3856,-2.9397;-.2409,1.0379,-2.4333;-2.6851,.7944,1.2729;-3.473,.9683,1.7918;.8898,-.1828,-3.6966;-2.015,.4153,1.8986;3.0711,.2762,1.1044;2.7776,-.1629,.2851;-2.6554,-.4036,-1.2631;-2.7815,-.1072,-.34;-2.1091,-1.1966,-1.2003;-.7527,-.0397,2.9159;-.0941,.6407,2.6959;-.3928,-.8497,2.5409;-.931,2.6517,.0713;-.1277,2.4463,.59;-1.6468,2.2036,.5592;-1.1206,1.4458,-2.1114;-1.756,.6814,-1.844;-.9618,1.9953,-1.2348;1.0873,1.9137,1.8661;1.8238,1.3442,1.5334;1.4988,2.6143,2.3761; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1121.7691977820 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.020e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.028 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.644,-1.5842,-.229;-.2053,-2.3732,-1.0191;.0233,-.3605,.0524;.9249,-2.2444,.9697;1.8827,-1.245,-.956;2.3616,-2.0394,-1.2082;1.4313,-.1931,-2.2387;3.063,-.4315,1.7538;1.0478,.3856,-2.9397;-.2409,1.0379,-2.4333;-2.6851,.7944,1.2729;-3.473,.9683,1.7918;.8898,-.1828,-3.6966;-2.015,.4153,1.8986;3.0711,.2762,1.1044;2.7776,-.1629,.2851;-2.6554,-.4036,-1.2631;-2.7815,-.1072,-.34;-2.1091,-1.1966,-1.2003;-.7527,-.0397,2.9159;-.0941,.6407,2.6959;-.3928,-.8497,2.5409;-.931,2.6517,.0713;-.1277,2.4463,.59;-1.6468,2.2036,.5592;-1.1206,1.4458,-2.1114;-1.756,.6814,-1.844;-.9618,1.9953,-1.2348;1.0873,1.9137,1.8661;1.8238,1.3442,1.5334;1.4988,2.6143,2.3761; -1010.56371347 1121.76919778 -2132.33291125 -3636.92925359 1504.59634234 -2014.93319956 1004.36948610 2.00616728 61.000031323481 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14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.6525,-1.5988,-.2259;-.2009,-2.377,-1.0201;.0332,-.3861,.0777;.9493,-2.2776,.9582;1.8849,-1.2474,-.9584;2.3731,-2.0314,-1.2184;1.4288,-.19,-2.241;3.0587,-.433,1.7489;1.0457,.3869,-2.944;-.2393,1.048,-2.4366;-2.6853,.7955,1.2714;-3.4743,.9708,1.7866;.8739,-.1905,-3.6918;-2.014,.4184,1.9003;3.0602,.2798,1.1054;2.7758,-.1607,.2837;-2.652,-.3997,-1.2635;-2.7813,-.1045,-.3399;-2.1032,-1.1913,-1.1965;-.7634,-.0217,2.9155;-.0986,.6543,2.6968;-.4055,-.8315,2.5365;-.9314,2.6539,.0759;-.129,2.4443,.5941;-1.6481,2.2049,.5615;-1.1182,1.4501,-2.1063;-1.7523,.6836,-1.8432;-.9591,1.997,-1.228;1.0831,1.9073,1.8628;1.8214,1.335,1.5338;1.4937,2.6122,2.3677; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1121.2692059049 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.027e-02 Time for diagonalization 0.019 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.028 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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H H O H H O H H O H H O H H 4.3127 9.3974 9.4200 9.3965 8.7708 0.5596 0.5121 0.5684 8.8674 0.5010 8.8841 0.5665 0.5667 0.5304 8.8569 0.5263 8.8711 0.5361 0.5373 8.8671 0.5499 0.5476 8.8930 0.5337 0.5479 8.8933 0.5102 0.5001 8.8807 0.5265 0.5687 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6873 -0.3974 -0.4200 -0.3965 -0.7708 0.4404 0.4879 0.4316 -0.8674 0.4990 -0.8841 0.4335 0.4333 0.4696 -0.8569 0.4737 -0.8711 0.4639 0.4627 -0.8671 0.4501 0.4524 -0.8930 0.4663 0.4521 -0.8933 0.4898 0.4999 -0.8807 0.4735 0.4313 3.6905 1.0143 0.9770 1.0102 1.8674 0.7855 0.7845 0.7973 1.6933 0.7806 1.6822 0.7940 0.7940 0.8069 1.6991 0.7934 1.7077 0.8045 0.7893 1.6920 0.8158 0.7910 1.6806 0.8040 0.8147 1.6902 0.7899 0.7751 1.6867 0.8019 0.7951 3.6905 1.0143 0.9770 1.0102 1.8674 0.7855 0.7845 0.7973 1.6933 0.7806 1.6822 0.7940 0.7940 0.8069 1.6991 0.7934 1.7077 0.8045 0.7893 1.6920 0.8158 0.7910 1.6806 0.8040 0.8147 1.6902 0.7899 0.7751 1.6867 0.8019 0.7951 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9341 0.8896 0.9497 0.7883 0.7762 0.1481 0.1111 0.6298 0.7918 0.2194 0.7921 0.5562 0.7913 0.6179 0.1181 0.1171 0.1836 0.6789 0.1714 0.6825 0.7369 0.2379 0.7034 0.7605 0.1094 0.6797 0.6959 0.2543 0.1208 0.5481 0.5183 0.6252 0.7926 0 1 0 2 0 3 0 4 4 5 4 6 4 15 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 17 10 24 13 19 14 15 14 29 16 17 16 18 16 26 19 20 19 21 20 28 22 23 22 24 22 27 23 28 25 26 25 27 28 29 28 30 -0.013860888 -1010.464540841054 -3.07192 3.46985 0.39793 15.26665 -14.90814 0.35850 1.91485 -1.63098 0.28387 0.60618 1.54079 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.6606,-1.6077,-.2265;-.1945,-2.3812,-1.0238;.0396,-.3995,.0884;.966,-2.2968,.9499;1.8886,-1.2464,-.9631;2.3839,-2.0257,-1.2254;1.4284,-.1908,-2.2454;3.0534,-.4364,1.7453;1.0435,.3856,-2.9476;-.2367,1.0466,-2.428;-2.6869,.7972,1.2697;-3.4795,.9757,1.7789;.8616,-.1958,-3.69;-2.0168,.429,1.9069;3.0543,.2802,1.1055;2.7694,-.1569,.2817;-2.6466,-.3988,-1.2617;-2.7778,-.1038,-.3382;-2.0972,-1.1898,-1.1933;-.7706,-.011,2.9154;-.1052,.6647,2.6953;-.4123,-.8208,2.5373;-.9303,2.6529,.0797;-.129,2.439,.5985;-1.6497,2.2058,.5635;-1.1151,1.4523,-2.1027;-1.754,.6893,-1.8405;-.9602,2.0036,-1.226;1.0806,1.9026,1.8627;1.8189,1.3286,1.5332;1.4921,2.6097,2.3637; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1120.9357048669 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.031e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.029 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.6606,-1.6077,-.2265;-.1945,-2.3812,-1.0238;.0396,-.3995,.0884;.966,-2.2968,.9499;1.8886,-1.2464,-.9631;2.3839,-2.0257,-1.2254;1.4284,-.1908,-2.2454;3.0534,-.4364,1.7453;1.0435,.3856,-2.9476;-.2367,1.0466,-2.428;-2.6869,.7972,1.2697;-3.4795,.9757,1.7789;.8616,-.1958,-3.69;-2.0168,.429,1.9069;3.0543,.2802,1.1055;2.7694,-.1569,.2817;-2.6466,-.3988,-1.2617;-2.7778,-.1038,-.3382;-2.0972,-1.1898,-1.1933;-.7706,-.011,2.9154;-.1052,.6647,2.6953;-.4123,-.8208,2.5373;-.9303,2.6529,.0797;-.129,2.439,.5985;-1.6497,2.2058,.5635;-1.1151,1.4523,-2.1027;-1.754,.6893,-1.8405;-.9602,2.0036,-1.226;1.0806,1.9026,1.8627;1.8189,1.3286,1.5332;1.4921,2.6097,2.3637; -1010.56358715 1120.93570487 -2131.49929201 -3635.22597401 1503.72668199 -2014.94819250 1004.38460535 2.00615201 61.000006426035 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-10.9125 -10.7665 -10.6553 -10.6360 -10.4891 -10.4199 -10.3503 -10.1812 -10.0335 2.3428 3.1584 3.2716 3.8395 4.4691 4.5090 4.7368 5.4032 6.7605 6.9038 7.1816 7.4848 7.8333 8.2358 8.4140 8.9312 9.2608 9.3964 9.5960 9.7595 10.0630 10.9541 12.9020 13.6855 14.0396 15.8556 20.3804 21.1374 22.3378 22.4029 22.9027 23.3585 23.4636 23.5352 23.7892 24.1444 24.3013 24.7152 25.2405 25.6282 25.9621 26.0177 26.2451 26.3914 26.6285 27.2138 27.6251 27.8115 28.0802 28.3148 28.9289 29.1448 29.5936 29.7281 29.8338 30.6121 30.8610 31.1520 31.4474 31.7382 31.9616 32.2472 32.2819 32.5042 32.7723 32.9969 33.2412 33.4154 34.0184 34.1371 34.6227 35.0870 35.4681 35.8986 36.3032 36.4676 37.0579 37.4702 37.6007 38.0687 38.3025 38.4804 38.6921 39.5125 39.7556 40.2340 41.0053 41.5313 45.7932 46.2168 46.4539 46.7135 46.7216 46.8821 47.4866 47.5585 47.6926 47.8047 47.8993 47.9418 47.9987 48.0629 48.0785 48.2011 48.2459 48.3369 48.4282 48.5167 48.6512 48.8346 48.9163 49.0316 49.3782 49.7292 49.8388 50.2627 50.2853 50.8023 51.1092 51.4297 51.8233 53.2214 53.4930 53.5553 53.8787 54.2058 54.4585 54.9223 56.9194 57.5281 62.3906 66.3783 66.9509 67.2839 67.4702 67.8144 68.0942 68.4024 69.3802 69.5183 69.6953 71.6477 72.6510 72.8636 73.1311 73.3487 73.7493 74.0241 74.9558 75.1951 75.2693 77.7915 78.4634 84.0032 89.0163 89.3101 89.7234 270.9429 686.4121 689.7887 690.5653 692.9794 693.5138 694.7040 695.1594 695.6248 698.2788 891.3146 892.1357 900.8134 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.687694 -0.397550 -0.419568 -0.396786 -0.771318 0.440375 0.487562 0.432095 -0.867039 0.499055 -0.884593 0.433393 0.433239 0.469712 -0.857007 0.474050 -0.871534 0.464078 0.462840 -0.866975 0.450708 0.452554 -0.893682 0.466458 0.451868 -0.893855 0.489786 0.500148 -0.881298 0.473987 0.431603 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.3123 9.3975 9.4196 9.3968 8.7713 0.5596 0.5124 0.5679 8.8670 0.5009 8.8846 0.5666 0.5668 0.5303 8.8570 0.5260 8.8715 0.5359 0.5372 8.8670 0.5493 0.5474 8.8937 0.5335 0.5481 8.8939 0.5102 0.4999 8.8813 0.5260 0.5684 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6877 -0.3975 -0.4196 -0.3968 -0.7713 0.4404 0.4876 0.4321 -0.8670 0.4991 -0.8846 0.4334 0.4332 0.4697 -0.8570 0.4740 -0.8715 0.4641 0.4628 -0.8670 0.4507 0.4526 -0.8937 0.4665 0.4519 -0.8939 0.4898 0.5001 -0.8813 0.4740 0.4316 3.6901 1.0139 0.9776 1.0097 1.8669 0.7855 0.7849 0.7969 1.6937 0.7805 1.6817 0.7941 0.7940 0.8066 1.6998 0.7932 1.7072 0.8043 0.7892 1.6926 0.8154 0.7903 1.6797 0.8040 0.8151 1.6893 0.7899 0.7748 1.6867 0.8014 0.7949 3.6901 1.0139 0.9776 1.0097 1.8669 0.7855 0.7849 0.7969 1.6937 0.7805 1.6817 0.7941 0.7940 0.8066 1.6998 0.7932 1.7072 0.8043 0.7892 1.6926 0.8154 0.7903 1.6797 0.8040 0.8151 1.6893 0.7899 0.7748 1.6867 0.8014 0.7949 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.9340 0.8901 0.9510 0.7870 0.7762 0.1484 0.1117 0.6301 0.7914 0.2196 0.7922 0.5558 0.7913 0.6161 0.1184 0.1178 0.1852 0.6781 0.1730 0.6820 0.7369 0.2380 0.7018 0.7613 0.1106 0.6786 0.6955 0.2545 0.1217 0.5480 0.5179 0.6231 0.7923 0 1 0 2 0 3 0 4 4 5 4 6 4 15 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 17 10 24 13 19 14 15 14 29 16 17 16 18 16 26 19 20 19 21 20 28 22 23 22 24 22 27 23 28 25 26 25 27 28 29 28 30 -0.013858412 -1010.464533886055 -3.16530 3.54584 0.38053 15.37697 -14.99212 0.38486 1.92154 -1.62566 0.29589 0.61682 1.56784 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.6716,-1.618,-.2299;-.1847,-2.3874,-1.0305;.0467,-.4135,.0972;.9854,-2.3166,.9389;1.895,-1.2438,-.9701;2.3988,-2.0185,-1.2329;1.4262,-.1918,-2.2493;3.0456,-.4413,1.7399;1.0386,.3822,-2.9519;-.2363,1.0518,-2.4301;-2.6904,.8041,1.2679;-3.4873,.9815,1.7716;.8466,-.204,-3.6878;-2.0223,.4395,1.9105;3.0468,.2793,1.104;2.7624,-.1531,.277;-2.6405,-.3975,-1.2569;-2.7708,-.1025,-.3332;-2.0921,-1.1891,-1.19;-.7806,.004,2.9163;-.1122,.6768,2.6942;-.4246,-.8083,2.5422;-.9287,2.6524,.0844;-.1291,2.4373,.6064;-1.6514,2.208,.5662;-1.1128,1.4547,-2.0965;-1.7482,.6885,-1.8345;-.9545,2.0023,-1.2175;1.0768,1.8975,1.8632;1.8143,1.3209,1.5333;1.4898,2.6056,2.3614; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1120.4987388734 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.029e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.6716,-1.618,-.2299;-.1847,-2.3874,-1.0305;.0467,-.4135,.0972;.9854,-2.3166,.9389;1.895,-1.2438,-.9701;2.3988,-2.0185,-1.2329;1.4262,-.1918,-2.2493;3.0456,-.4413,1.7399;1.0386,.3822,-2.9519;-.2363,1.0518,-2.4301;-2.6904,.8041,1.2679;-3.4873,.9815,1.7716;.8466,-.204,-3.6878;-2.0223,.4395,1.9105;3.0468,.2793,1.104;2.7624,-.1531,.277;-2.6405,-.3975,-1.2569;-2.7708,-.1025,-.3332;-2.0921,-1.1891,-1.19;-.7806,.004,2.9163;-.1122,.6768,2.6942;-.4246,-.8083,2.5422;-.9287,2.6524,.0844;-.1291,2.4373,.6064;-1.6514,2.208,.5662;-1.1128,1.4547,-2.0965;-1.7482,.6885,-1.8345;-.9545,2.0023,-1.2175;1.0768,1.8975,1.8632;1.8143,1.3209,1.5333;1.4898,2.6056,2.3614; -1010.56353820 1120.49873887 -2131.06227707 -3634.34278586 1503.28050879 -2014.94237027 1004.37883207 2.00615774 60.999997448791 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-10.9097 -10.7608 -10.6656 -10.6401 -10.4923 -10.4223 -10.3578 -10.1983 -10.0348 2.3375 3.1569 3.2685 3.8357 4.4576 4.5033 4.7203 5.4055 6.7607 6.9075 7.1866 7.4944 7.8373 8.2468 8.4216 8.9461 9.2704 9.3885 9.5931 9.7620 10.0778 10.9518 12.8824 13.6723 14.0430 15.8316 20.3548 21.1384 22.3115 22.3754 22.8912 23.3411 23.4565 23.5259 23.7815 24.1218 24.2917 24.6961 25.2268 25.6434 25.9703 25.9939 26.2269 26.3828 26.6026 27.2162 27.6265 27.7986 28.0740 28.3177 28.9395 29.1551 29.6077 29.7556 29.8585 30.6139 30.8684 31.1592 31.4496 31.7687 31.9836 32.2381 32.2840 32.5065 32.7673 33.0065 33.2542 33.4170 34.0245 34.1514 34.6211 35.1051 35.4329 35.8998 36.3382 36.4650 36.9960 37.4874 37.5899 38.0674 38.2925 38.4653 38.6746 39.3279 39.7313 40.2275 40.9644 41.5045 45.7752 46.2225 46.4298 46.7043 46.7293 46.8607 47.4860 47.5623 47.6772 47.8045 47.8926 47.9334 47.9863 48.0515 48.0697 48.1939 48.2371 48.3284 48.4260 48.5185 48.6446 48.8158 48.9047 48.9955 49.3977 49.6956 49.8186 50.2496 50.3001 50.7801 51.0984 51.4236 51.8146 53.2041 53.4870 53.5417 53.8386 54.1789 54.4443 54.8857 56.9252 57.5083 62.3323 66.3699 66.9894 67.2658 67.5055 67.8161 68.1391 68.3891 69.3893 69.5071 69.6895 71.6225 72.6576 72.8391 73.1552 73.3809 73.7587 74.0602 74.9974 75.2570 75.3458 77.8123 78.5327 83.9677 88.9870 89.2871 89.6808 270.9087 686.4010 689.8152 690.5872 692.9876 693.5488 694.7348 695.1875 695.6624 698.3041 891.2872 892.1407 900.7928 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.689366 -0.397881 -0.420598 -0.396722 -0.772085 0.440486 0.487686 0.432523 -0.867219 0.498760 -0.884926 0.433515 0.433189 0.469780 -0.857237 0.474455 -0.871548 0.464206 0.462756 -0.866874 0.451485 0.452393 -0.894165 0.466519 0.451984 -0.894249 0.489619 0.500120 -0.881833 0.474551 0.431945 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.3106 9.3979 9.4206 9.3967 8.7721 0.5595 0.5123 0.5675 8.8672 0.5012 8.8849 0.5665 0.5668 0.5302 8.8572 0.5255 8.8715 0.5358 0.5372 8.8669 0.5485 0.5476 8.8942 0.5335 0.5480 8.8942 0.5104 0.4999 8.8818 0.5254 0.5681 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6894 -0.3979 -0.4206 -0.3967 -0.7721 0.4405 0.4877 0.4325 -0.8672 0.4988 -0.8849 0.4335 0.4332 0.4698 -0.8572 0.4745 -0.8715 0.4642 0.4628 -0.8669 0.4515 0.4524 -0.8942 0.4665 0.4520 -0.8942 0.4896 0.5001 -0.8818 0.4746 0.4319 3.6880 1.0134 0.9763 1.0099 1.8663 0.7854 0.7848 0.7967 1.6936 0.7809 1.6815 0.7940 0.7940 0.8063 1.7003 0.7930 1.7070 0.8043 0.7891 1.6930 0.8150 0.7897 1.6790 0.8040 0.8150 1.6883 0.7899 0.7746 1.6871 0.8009 0.7946 3.6880 1.0134 0.9763 1.0099 1.8663 0.7854 0.7848 0.7967 1.6936 0.7809 1.6815 0.7940 0.7940 0.8063 1.7003 0.7930 1.7070 0.8043 0.7891 1.6930 0.8150 0.7897 1.6790 0.8040 0.8150 1.6883 0.7899 0.7746 1.6871 0.8009 0.7946 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9339 0.8886 0.9532 0.7851 0.7761 0.1486 0.1125 0.6298 0.7909 0.2197 0.7922 0.5563 0.7912 0.6146 0.1191 0.1184 0.1865 0.6770 0.1747 0.6812 0.7373 0.2383 0.6998 0.7625 0.1120 0.6776 0.6948 0.2553 0.1228 0.5477 0.5168 0.6208 0.7919 0 1 0 2 0 3 0 4 4 5 4 6 4 15 6 8 7 14 8 9 8 12 9 25 10 11 10 13 10 17 10 24 13 19 14 15 14 29 16 17 16 18 16 26 19 20 19 21 20 28 22 23 22 24 22 27 23 28 25 26 25 27 28 29 28 30 -0.013855781 -1010.464526505972 -3.27272 3.64214 0.36941 15.48412 -15.08759 0.39653 1.95096 -1.63758 0.31339 0.62603 1.59124 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.682,-1.6258,-.2363;-.1734,-2.3935,-1.0399;.0518,-.4233,.0998;1.0014,-2.3294,.9272;1.9019,-1.2397,-.9775;2.4133,-2.0109,-1.2375;1.4259,-.1951,-2.2559;3.0389,-.4453,1.7339;1.0332,.377,-2.9573;-.235,1.0516,-2.426;-2.6952,.8147,1.2663;-3.4963,.9875,1.7652;.831,-.2117,-3.6882;-2.0303,.4476,1.9107;3.0381,.2775,1.1005;2.7617,-.1534,.2697;-2.6324,-.3985,-1.2499;-2.7639,-.1019,-.3267;-2.0838,-1.1898,-1.1838;-.7907,.0188,2.9189;-.1172,.6864,2.6948;-.4404,-.7983,2.5503;-.9249,2.6517,.0889;-.1277,2.4323,.6137;-1.6526,2.2112,.5674;-1.11,1.4563,-2.0907;-1.7447,.6894,-1.8274;-.9509,2.0042,-1.2111;1.0724,1.8939,1.8662;1.809,1.3162,1.5345;1.4873,2.6013,2.3638; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1120.2154950454 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.030e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.028 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.682,-1.6258,-.2363;-.1734,-2.3935,-1.0399;.0518,-.4233,.0998;1.0014,-2.3294,.9272;1.9019,-1.2397,-.9775;2.4133,-2.0109,-1.2375;1.4259,-.1951,-2.2559;3.0389,-.4453,1.7339;1.0332,.377,-2.9573;-.235,1.0516,-2.426;-2.6952,.8147,1.2663;-3.4963,.9875,1.7652;.831,-.2117,-3.6882;-2.0303,.4476,1.9107;3.0381,.2775,1.1005;2.7617,-.1534,.2697;-2.6324,-.3985,-1.2499;-2.7639,-.1019,-.3267;-2.0838,-1.1898,-1.1838;-.7907,.0188,2.9189;-.1172,.6864,2.6948;-.4404,-.7983,2.5503;-.9249,2.6517,.0889;-.1277,2.4323,.6137;-1.6526,2.2112,.5674;-1.11,1.4563,-2.0907;-1.7447,.6894,-1.8274;-.9509,2.0042,-1.2111;1.0724,1.8939,1.8662;1.809,1.3162,1.5345;1.4873,2.6013,2.3638; -1010.56353707 1120.21549505 -2130.77903212 -3633.78036570 1503.00133358 -2014.93672011 1004.37318303 2.00616340 60.999993038202 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14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.6844,-1.6256,-.2401;-.1682,-2.3941,-1.0453;.0511,-.423,.0955;1.003,-2.3278,.9229;1.9046,-1.238,-.9793;2.4163,-2.0093,-1.2369;1.4261,-.198,-2.2593;3.0378,-.4449,1.7314;1.031,.3734,-2.9602;-.2354,1.0519,-2.4285;-2.699,.8175,1.2655;-3.5014,.9928,1.7611;.8257,-.215,-3.6902;-2.0357,.4562,1.9142;3.0389,.2776,1.0981;2.7609,-.152,.2672;-2.6296,-.4011,-1.2468;-2.7633,-.1028,-.3245;-2.0789,-1.1909,-1.18;-.7931,.019,2.9211;-.12,.6864,2.6961;-.4442,-.799,2.5535;-.9228,2.6516,.0904;-.1267,2.433,.6171;-1.652,2.2134,.5686;-1.1093,1.4556,-2.0886;-1.7411,.6863,-1.8246;-.947,2.0007,-1.2072;1.0715,1.8924,1.8696;1.8073,1.3167,1.534;1.4871,2.5983,2.3689; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1120.1676727026 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.025e-02 Time for diagonalization 0.019 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.6846,-1.625,-.2399;-.1685,-2.3923,-1.0454;.0513,-.4234,.0969;1.0037,-2.3282,.9221;1.9046,-1.2377,-.9793;2.4158,-2.0087,-1.2379;1.4266,-.1979,-2.261;3.0395,-.4434,1.7302;1.0308,.3725,-2.9625;-.2346,1.0498,-2.4269;-2.7001,.8195,1.2656;-3.5018,.9942,1.7621;.8231,-.2175,-3.6909;-2.0375,.4538,1.9118;3.0406,.2794,1.0973;2.7608,-.15,.267;-2.6293,-.4021,-1.2465;-2.7633,-.1033,-.3245;-2.0768,-1.1907,-1.1789;-.7948,.0187,2.9218;-.1199,.6845,2.6977;-.4474,-.7998,2.5536;-.9212,2.6521,.0898;-.1258,2.4327,.6168;-1.6511,2.2153,.5678;-1.1085,1.4547,-2.0887;-1.7414,.6865,-1.8244;-.947,2.0017,-1.2082;1.0714,1.8922,1.8709;1.8071,1.3165,1.5353;1.487,2.5971,2.3716; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1120.0702933769 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.027e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.023 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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-11.5422 -11.0405 -10.9132 -10.7509 -10.6800 -10.6550 -10.4854 -10.4228 -10.3537 -10.2092 -10.0376 2.3347 3.1607 3.2669 3.8363 4.4484 4.5063 4.7066 5.4077 6.7704 6.9192 7.1890 7.5122 7.8414 8.2549 8.4342 8.9397 9.2776 9.3781 9.5931 9.7559 10.0943 10.9521 12.8767 13.6469 14.0745 15.8043 20.3332 21.1697 22.2939 22.3586 22.9003 23.3411 23.4596 23.5351 23.7908 24.1036 24.2937 24.6949 25.2175 25.6429 25.9645 25.9860 26.2100 26.3818 26.5901 27.2282 27.6255 27.7882 28.0614 28.3179 28.9548 29.1605 29.6232 29.7672 29.8757 30.6083 30.8872 31.1522 31.4565 31.7877 32.0129 32.2278 32.2786 32.5177 32.7695 33.0185 33.2537 33.4211 34.0218 34.1729 34.6183 35.1213 35.4132 35.9030 36.3384 36.4825 36.9634 37.4971 37.5638 38.0486 38.2974 38.4397 38.6775 39.1118 39.7220 40.2231 40.9252 41.5132 45.7603 46.2331 46.4061 46.7027 46.7522 46.8537 47.4944 47.5746 47.6650 47.8071 47.8968 47.9309 47.9751 48.0460 48.0611 48.1841 48.2298 48.3309 48.4209 48.5288 48.6423 48.8073 48.9003 48.9627 49.4169 49.6807 49.8059 50.2357 50.3124 50.7703 51.1021 51.4191 51.8255 53.2016 53.4781 53.5192 53.8081 54.1546 54.4295 54.8707 56.9620 57.4948 62.3095 66.3903 67.0356 67.2613 67.5343 67.8361 68.1827 68.4069 69.3727 69.5127 69.6591 71.6300 72.6705 72.8237 73.1879 73.3961 73.8076 74.1171 75.0228 75.2128 75.3371 77.8058 78.5609 83.9555 89.0172 89.2858 89.6013 270.8933 686.3857 689.8435 690.5919 693.0023 693.5581 694.7131 695.2235 695.6700 698.3390 891.2529 892.1749 900.7795 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.689849 -0.397850 -0.423513 -0.394640 -0.772296 0.440718 0.487795 0.432527 -0.867350 0.498580 -0.884629 0.433956 0.433262 0.469420 -0.857766 0.474729 -0.871801 0.463965 0.463105 -0.866892 0.452192 0.451606 -0.894541 0.466964 0.452249 -0.894566 0.489215 0.500150 -0.881933 0.475057 0.432440 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O 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6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.6852,-1.6252,-.2392;-.1696,-2.39,-1.0452;.0528,-.4247,.1012;1.0058,-2.3313,.9208;1.9043,-1.2363,-.9796;2.4164,-2.0064,-1.2396;1.4258,-.1984,-2.2632;3.043,-.4424,1.7282;1.0298,.3709,-2.9652;-.2343,1.0492,-2.4277;-2.7011,.8206,1.2654;-3.5035,.9969,1.7604;.8199,-.2208,-3.6917;-2.0397,.4551,1.9128;3.0406,.2816,1.0964;2.7639,-.1488,.2655;-2.6282,-.4033,-1.2467;-2.7641,-.104,-.3252;-2.0749,-1.1912,-1.1771;-.7971,.0175,2.9228;-.122,.6832,2.6989;-.4499,-.8005,2.5533;-.9193,2.6526,.0894;-.1245,2.4327,.6173;-1.65,2.2174,.5674;-1.1077,1.4542,-2.0883;-1.7412,.6868,-1.8242;-.9457,2.0016,-1.2083;1.0708,1.8912,1.8728;1.8075,1.3168,1.5375;1.4853,2.596,2.3745; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1119.9374378677 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.031e-02 Time for diagonalization 0.019 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.032 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 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0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1119.9374378677 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.031e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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