Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.3185,1.521,-1.304;1.3768,1.591,-.3112;1.8975,2.1939,-1.6658;-1.3731,-1.5901,-.3319;-1.5696,.3508,-1.5188;1.2922,1.5043,1.327;.3403,1.5805,1.5106;-1.3102,-1.5049,1.3071;-1.5229,-.5741,1.493;1.5019,.5735,1.5161;-.361,-1.5808,1.5041;-1.299,-1.5209,-1.3237;-1.8718,-2.1942,-1.6943;-1.4952,1.3015,-1.3281;-.5631,1.5128,-1.5091;-1.53,1.3088,1.3027;-2.2068,1.8835,1.664;-1.5946,1.3727,.3098;1.5147,-1.3011,-1.3059;1.5917,-.3504,-1.4954;.5853,-1.5125,-1.5003;1.5123,-1.3089,1.3251;2.1827,-1.8847,1.6963;1.5881,-1.3762,.3333; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 512.8695114120 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 3.229e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.017 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 4 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.3185,1.521,-1.304;1.3768,1.591,-.3112;1.8975,2.1939,-1.6658;-1.3731,-1.5901,-.3319;-1.5696,.3508,-1.5188;1.2922,1.5043,1.327;.3403,1.5805,1.5106;-1.3102,-1.5049,1.3071;-1.5229,-.5741,1.493;1.5019,.5735,1.5161;-.361,-1.5808,1.5041;-1.299,-1.5209,-1.3237;-1.8718,-2.1942,-1.6943;-1.4952,1.3015,-1.3281;-.5631,1.5128,-1.5091;-1.53,1.3088,1.3027;-2.2068,1.8835,1.664;-1.5946,1.3727,.3098;1.5147,-1.3011,-1.3059;1.5917,-.3504,-1.4954;.5853,-1.5125,-1.5003;1.5123,-1.3089,1.3251;2.1827,-1.8847,1.6963;1.5881,-1.3762,.3333; -610.27328676 512.86951141 -1123.14279817 -1863.57455850 740.43176032 -1216.81587978 606.54259302 2.00615075 40.000049186934 40.000049186934 80.000098373868 -40.085646611588 -3.577530378390 -43.663176989977 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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26.2583 26.9501 27.1593 27.5641 27.5658 27.9680 28.7656 28.7656 29.4692 29.9684 29.9691 30.8206 30.8215 31.0588 31.8727 31.9617 32.3502 32.8839 32.8852 34.4708 35.1245 35.1270 35.3077 36.4347 37.0945 38.3910 38.3942 39.7906 45.0697 47.9120 47.9134 48.2345 48.2427 48.2428 48.4168 48.5079 48.5155 48.6728 48.6997 48.7003 48.7651 48.7652 48.8411 48.8473 49.1584 49.1719 49.3714 49.3726 50.0882 50.4243 50.4246 52.6310 53.4709 53.5804 53.9936 54.2342 54.2359 54.4290 54.4692 54.4706 67.4328 68.2798 68.2813 68.3356 69.7988 70.1528 70.1549 70.9326 73.3347 74.1275 74.1300 74.1857 75.4221 75.6058 75.6164 75.6222 685.3950 690.7160 690.7214 693.3309 694.2290 695.4496 695.4503 696.3014 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 O H H H H O H O H H H O H O H O H H O H H O H H -0.887130 0.458840 0.428634 0.458779 0.445641 -0.892042 0.445719 -0.892026 0.445960 0.446052 0.445675 -0.887119 0.428646 -0.891995 0.446063 -0.887137 0.428642 0.458794 -0.892053 0.445694 0.445996 -0.887116 0.428652 0.458831 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.8871 0.5412 0.5714 0.5412 0.5544 8.8920 0.5543 8.8920 0.5540 0.5539 0.5543 8.8871 0.5714 8.8920 0.5539 8.8871 0.5714 0.5412 8.8921 0.5543 0.5540 8.8871 0.5713 0.5412 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8871 0.4588 0.4286 0.4588 0.4456 -0.8920 0.4457 -0.8920 0.4460 0.4461 0.4457 -0.8871 0.4286 -0.8920 0.4461 -0.8871 0.4286 0.4588 -0.8921 0.4457 0.4460 -0.8871 0.4287 0.4588 1.6683 0.8167 0.7987 0.8167 0.8190 1.6619 0.8189 1.6619 0.8190 0.8189 0.8190 1.6683 0.7987 1.6619 0.8189 1.6683 0.7987 0.8167 1.6619 0.8190 0.8190 1.6683 0.7987 0.8167 1.6683 0.8167 0.7987 0.8167 0.8190 1.6619 0.8189 1.6619 0.8190 0.8189 0.8190 1.6683 0.7987 1.6619 0.8189 1.6683 0.7987 0.8167 1.6619 0.8190 0.8190 1.6683 0.7987 0.8167 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 0.6146 0.7951 0.1115 0.1100 0.1977 0.1977 0.6146 0.1099 0.7095 0.7096 0.7078 0.1097 0.7078 0.7094 0.1116 0.1115 0.1100 0.7951 0.1115 0.7079 0.1977 0.7951 0.6146 0.7094 0.7079 0.1977 0.7951 0.6146 0 1 0 2 0 14 0 19 1 5 3 7 3 11 4 11 4 13 5 6 5 9 6 15 7 8 7 10 8 15 9 21 10 21 11 12 11 20 13 14 13 17 15 16 15 17 18 19 18 20 18 23 21 22 21 23 -0.009610161 -610.207254101727 -0.00456 0.00120 -0.00336 -0.00352 0.00084 -0.00268 0.00009 0.00002 0.00011 0.00430 0.01092 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.3201,1.5194,-1.3032;1.3722,1.5947,-.3102;1.8973,2.1932,-1.6656;-1.3641,-1.5992,-.3309;-1.5701,.3524,-1.5199;1.2932,1.5033,1.3268;.3415,1.5803,1.5107;-1.3127,-1.5043,1.3067;-1.5237,-.5733,1.4929;1.5017,.572,1.5149;-.364,-1.5819,1.5052;-1.3027,-1.5186,-1.3229;-1.8725,-2.1939,-1.6943;-1.4952,1.3026,-1.3277;-.563,1.5134,-1.5083;-1.5304,1.309,1.3019;-2.2067,1.8837,1.6638;-1.5931,1.3749,.309;1.5131,-1.3033,-1.3057;1.5921,-.353,-1.496;.5831,-1.5125,-1.4993;1.509,-1.3127,1.3242;2.1817,-1.8851,1.6963;1.5978,-1.3656,.3323; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 512.8733241609 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 3.226e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.021 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 4 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.3201,1.5194,-1.3032;1.3722,1.5947,-.3102;1.8973,2.1932,-1.6656;-1.3641,-1.5992,-.3309;-1.5701,.3524,-1.5199;1.2932,1.5033,1.3268;.3415,1.5803,1.5107;-1.3127,-1.5043,1.3067;-1.5237,-.5733,1.4929;1.5017,.572,1.5149;-.364,-1.5819,1.5052;-1.3027,-1.5186,-1.3229;-1.8725,-2.1939,-1.6943;-1.4952,1.3026,-1.3277;-.563,1.5134,-1.5083;-1.5304,1.309,1.3019;-2.2067,1.8837,1.6638;-1.5931,1.3749,.309;1.5131,-1.3033,-1.3057;1.5921,-.353,-1.496;.5831,-1.5125,-1.4993;1.509,-1.3127,1.3242;2.1817,-1.8851,1.6963;1.5978,-1.3656,.3323; -610.27323906 512.87332416 -1123.14656322 -1863.58315810 740.43659488 -1216.81722198 606.54398292 2.00614837 40.000058988811 40.000058988811 80.000117977621 -40.085840003248 -3.577555707341 -43.663395710589 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 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 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AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.3194,1.5203,-1.3031;1.3745,1.593,-.3102;1.8972,2.1936,-1.6656;-1.3687,-1.5946,-.3308;-1.5701,.3519,-1.5193;1.293,1.504,1.3267;.3412,1.5807,1.5106;-1.3118,-1.5049,1.3067;-1.5234,-.5739,1.4928;1.5019,.573,1.5154;-.3628,-1.5816,1.5046;-1.3008,-1.5199,-1.3228;-1.872,-2.1941,-1.6941;-1.4953,1.3023,-1.3277;-.5632,1.5132,-1.5085;-1.5302,1.3091,1.3019;-2.2067,1.8835,1.6638;-1.5941,1.3737,.3089;1.5141,-1.3025,-1.3056;1.5922,-.352,-1.4957;.5844,-1.5126,-1.4997;1.5108,-1.3108,1.3242;2.1821,-1.8848,1.6961;1.5929,-1.3711,.3323; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 512.8769224998 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 3.225e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.016 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 4 127.99519999999998 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26.2624 26.9510 27.1620 27.5612 27.5626 27.9709 28.7638 28.7639 29.4666 29.9673 29.9686 30.8181 30.8189 31.0605 31.8692 31.9621 32.3521 32.8870 32.8880 34.4758 35.1337 35.1346 35.3102 36.4261 37.0910 38.3825 38.3918 39.7879 45.0763 47.9118 47.9128 48.2360 48.2475 48.2478 48.4235 48.5081 48.5178 48.6681 48.7010 48.7024 48.7647 48.7650 48.8394 48.8476 49.1619 49.1695 49.3697 49.3706 50.0844 50.4198 50.4201 52.6263 53.4695 53.5844 53.9944 54.2351 54.2364 54.4318 54.4679 54.4705 67.4281 68.2713 68.2727 68.3264 69.8077 70.1642 70.1661 70.9474 73.3261 74.1211 74.1253 74.1789 75.4464 75.6312 75.6379 75.6543 685.3991 690.7138 690.7173 693.3290 694.2408 695.4547 695.4595 696.3038 -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 O H H H H O H O H H H O H O H O H H O H H O H H -0.887272 0.458828 0.428596 0.458928 0.445885 -0.891873 0.445747 -0.892005 0.446027 0.445919 0.445786 -0.887266 0.428576 -0.891933 0.445915 -0.887299 0.428585 0.458898 -0.891929 0.445746 0.445924 -0.887242 0.428596 0.458865 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.8873 0.5412 0.5714 0.5411 0.5541 8.8919 0.5543 8.8920 0.5540 0.5541 0.5542 8.8873 0.5714 8.8919 0.5541 8.8873 0.5714 0.5411 8.8919 0.5543 0.5541 8.8872 0.5714 0.5411 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8873 0.4588 0.4286 0.4589 0.4459 -0.8919 0.4457 -0.8920 0.4460 0.4459 0.4458 -0.8873 0.4286 -0.8919 0.4459 -0.8873 0.4286 0.4589 -0.8919 0.4457 0.4459 -0.8872 0.4286 0.4589 1.6680 0.8166 0.7988 0.8165 0.8188 1.6621 0.8188 1.6620 0.8190 0.8191 0.8188 1.6681 0.7988 1.6621 0.8190 1.6680 0.7988 0.8166 1.6620 0.8188 0.8191 1.6681 0.7988 0.8166 1.6680 0.8166 0.7988 0.8165 0.8188 1.6621 0.8188 1.6620 0.8190 0.8191 0.8188 1.6681 0.7988 1.6621 0.8190 1.6680 0.7988 0.8166 1.6620 0.8188 0.8191 1.6681 0.7988 0.8166 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 0.6145 0.7951 0.1115 0.1098 0.1978 0.1978 0.6143 0.1098 0.7094 0.7096 0.7079 0.1097 0.7078 0.7095 0.1117 0.1117 0.1097 0.7951 0.1117 0.7080 0.1978 0.7951 0.6143 0.7095 0.7079 0.1978 0.7951 0.6144 0 1 0 2 0 14 0 19 1 5 3 7 3 11 4 11 4 13 5 6 5 9 6 15 7 8 7 10 8 15 9 21 10 21 11 12 11 20 13 14 13 17 15 16 15 17 18 19 18 20 18 23 21 22 21 23 -0.009609608 -610.207257904409 0.00595 -0.00155 0.00441 0.00205 -0.00061 0.00145 0.00020 -0.00002 0.00018 0.00464 0.01180 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.3189,1.521,-1.3029;1.3767,1.5913,-.3099;1.8968,2.1941,-1.6656;-1.3721,-1.5915,-.3304;-1.5704,.3517,-1.5185;1.2927,1.5046,1.3265;.341,1.581,1.5103;-1.3112,-1.5055,1.3067;-1.5233,-.5745,1.4923;1.5019,.5736,1.5153;-.3621,-1.5816,1.5042;-1.2998,-1.5206,-1.3225;-1.8713,-2.1944,-1.694;-1.4955,1.3022,-1.3275;-.5633,1.5129,-1.5085;-1.5304,1.3088,1.3016;-2.2068,1.8832,1.6637;-1.5939,1.3738,.3085;1.5149,-1.3019,-1.3055;1.5924,-.3514,-1.4955;.5853,-1.5126,-1.4994;1.5117,-1.3098,1.3239;2.1826,-1.8842,1.6961;1.5897,-1.3748,.3319; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 512.8866025357 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 3.223e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.017 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 4 127.99519999999998 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25.1828 26.2613 26.9498 27.1610 27.5592 27.5600 27.9713 28.7625 28.7626 29.4660 29.9673 29.9677 30.8172 30.8178 31.0605 31.8695 31.9625 32.3517 32.8875 32.8882 34.4767 35.1367 35.1374 35.3101 36.4260 37.0925 38.3870 38.3875 39.7874 45.0774 47.9116 47.9125 48.2361 48.2484 48.2485 48.4249 48.5077 48.5179 48.6675 48.7017 48.7018 48.7649 48.7650 48.8424 48.8436 49.1612 49.1698 49.3691 49.3696 50.0828 50.4183 50.4185 52.6254 53.4676 53.5853 53.9955 54.2354 54.2364 54.4312 54.4672 54.4677 67.4273 68.2708 68.2715 68.3235 69.8067 70.1647 70.1655 70.9485 73.3254 74.1230 74.1236 74.1779 75.4512 75.6429 75.6454 75.6480 685.3986 690.7137 690.7172 693.3293 694.2456 695.4593 695.4605 696.3058 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 O H H H H O H O H H H O H O H O H H O H H O H H -0.887332 0.458886 0.428588 0.458886 0.445752 -0.891884 0.445734 -0.891935 0.446024 0.446017 0.445745 -0.887330 0.428591 -0.891892 0.446042 -0.887349 0.428586 0.458885 -0.891911 0.445725 0.445994 -0.887315 0.428601 0.458892 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.8873 0.5411 0.5714 0.5411 0.5542 8.8919 0.5543 8.8919 0.5540 0.5540 0.5543 8.8873 0.5714 8.8919 0.5540 8.8873 0.5714 0.5411 8.8919 0.5543 0.5540 8.8873 0.5714 0.5411 8.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8873 0.4589 0.4286 0.4589 0.4458 -0.8919 0.4457 -0.8919 0.4460 0.4460 0.4457 -0.8873 0.4286 -0.8919 0.4460 -0.8873 0.4286 0.4589 -0.8919 0.4457 0.4460 -0.8873 0.4286 0.4589 1.6680 0.8166 0.7988 0.8166 0.8189 1.6621 0.8189 1.6621 0.8190 0.8190 0.8189 1.6680 0.7988 1.6621 0.8190 1.6679 0.7988 0.8166 1.6621 0.8189 0.8190 1.6680 0.7988 0.8166 1.6680 0.8166 0.7988 0.8166 0.8189 1.6621 0.8189 1.6621 0.8190 0.8190 0.8189 1.6680 0.7988 1.6621 0.8190 1.6679 0.7988 0.8166 1.6621 0.8189 0.8190 1.6680 0.7988 0.8166 -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 0.6143 0.7951 0.1115 0.1099 0.1979 0.1980 0.6142 0.1099 0.7094 0.7096 0.7078 0.1098 0.7078 0.7095 0.1117 0.1116 0.1099 0.7951 0.1116 0.7079 0.1980 0.7951 0.6142 0.7095 0.7078 0.1979 0.7951 0.6143 0 1 0 2 0 14 0 19 1 5 3 7 3 11 4 11 4 13 5 6 5 9 6 15 7 8 7 10 8 15 9 21 10 21 11 12 11 20 13 14 13 17 15 16 15 17 18 19 18 20 18 23 21 22 21 23 -0.009610138 -610.207261756762 0.00026 0.00005 0.00031 -0.00084 0.00017 -0.00066 0.00008 -0.00001 0.00008 0.00074 0.00187 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.3189,1.521,-1.3029;1.3767,1.5913,-.3099;1.8968,2.1941,-1.6656;-1.3721,-1.5915,-.3304;-1.5704,.3517,-1.5185;1.2927,1.5046,1.3265;.341,1.581,1.5103;-1.3112,-1.5055,1.3067;-1.5233,-.5745,1.4923;1.5019,.5736,1.5153;-.3621,-1.5816,1.5042;-1.2998,-1.5206,-1.3225;-1.8713,-2.1944,-1.694;-1.4955,1.3022,-1.3275;-.5633,1.5129,-1.5085;-1.5304,1.3088,1.3016;-2.2068,1.8832,1.6637;-1.5939,1.3738,.3085;1.5149,-1.3019,-1.3055;1.5924,-.3514,-1.4955;.5853,-1.5126,-1.4994;1.5117,-1.3098,1.3239;2.1826,-1.8842,1.6961;1.5897,-1.3748,.3319; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 512.8866025357 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 3.223e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.018 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 4 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.3189,1.521,-1.3029;1.3767,1.5913,-.3099;1.8968,2.1941,-1.6656;-1.3721,-1.5915,-.3304;-1.5704,.3517,-1.5185;1.2927,1.5046,1.3265;.341,1.581,1.5103;-1.3112,-1.5055,1.3067;-1.5233,-.5745,1.4923;1.5019,.5736,1.5153;-.3621,-1.5816,1.5042;-1.2998,-1.5206,-1.3225;-1.8713,-2.1944,-1.694;-1.4955,1.3022,-1.3275;-.5633,1.5129,-1.5085;-1.5304,1.3088,1.3016;-2.2068,1.8832,1.6637;-1.5939,1.3738,.3085;1.5149,-1.3019,-1.3055;1.5924,-.3514,-1.4955;.5853,-1.5126,-1.4994;1.5117,-1.3098,1.3239;2.1826,-1.8842,1.6961;1.5897,-1.3748,.3319; 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